Info: NAMD 2.6 for Linux-i686 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-iccstatic Info: Built Wed Aug 30 12:54:30 CDT 2006 by jim on kyoto.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686 1 bastogne.ks.uiuc.edu yingyin Info: Running on 1 processors. Info: 7372 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is ubq-nve.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../1-2-sphere/ubq_ws_eq.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 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: VELOCITY FILE ../1-2-sphere/ubq_ws_eq.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME ubq-nve Info: BINARY OUTPUT FILES WILL BE USED Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 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: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: SPHERICAL BOUNDARY CONDITIONS ACTIVE Info: RADIUS #1 26 Info: FORCE CONSTANT #1 10 Info: EXPONENT #1 2 Info: SPHERE BOUNDARY CENTER(30.3082, 28.805, 15.354) Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1192656458 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ws.pdb Info: STRUCTURE FILE ../common/ubq_ws.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all22_prot_cmap.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../1-2-sphere/ubq_ws_eq.restart.coor Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 452 DIHEDRAL Info: 566 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 6682 ATOMS Info: 4871 BONDS Info: 4074 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6080 RIGID BONDS Info: 13963 DEGREES OF FREEDOM Info: 2419 HYDROGEN GROUPS Info: TOTAL MASS = 41298.8 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Entering startup phase 0 with 7372 kB of memory in use. Info: Entering startup phase 1 with 7372 kB of memory in use. Info: Entering startup phase 2 with 7372 kB of memory in use. Info: Entering startup phase 3 with 7372 kB of memory in use. Info: PATCH GRID IS 3 BY 3 BY 3 Info: REMOVING COM VELOCITY 0.00457794 0.0649365 -0.0928829 Info: LARGEST PATCH (16) HAS 468 ATOMS Info: CREATING 458 COMPUTE OBJECTS Info: Entering startup phase 4 with 7372 kB of memory in use. Info: Entering startup phase 5 with 7372 kB of memory in use. Info: Entering startup phase 6 with 7372 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7372 kB of memory in use. Info: CREATING 458 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.44089e-16 AT 0.121031 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.04308e-13 AT 11.9138 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.09878e-16 AT 11.9974 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 7372 kB of memory in use. Info: Finished startup with 10284 kB of memory in use. TCL: Running for 500000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 0 273.6364 707.9287 314.4623 51.9955 -22919.9872 1648.4793 4.7921 0.0000 4382.0264 -15536.6665 315.8542 -15517.6693 -15517.6693 315.8542 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 PRESSAVG: 50 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.14348 s/step 0.830324 days/ns 20148 kB memory ENERGY: 50 280.7269 737.1516 322.0898 40.2196 -22775.8603 1598.2771 2.7204 0.0000 4261.2009 -15533.4740 307.1451 -15513.6324 -15517.1308 311.7021 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.142873 s/step 0.826814 days/ns 20228 kB memory ENERGY: 100 238.8530 744.2539 309.1351 47.6940 -22731.5079 1545.5280 4.2425 0.0000 4306.6224 -15535.1789 310.4191 -15516.1887 -15516.6451 310.8415 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 PRESSAVG: 150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.143162 s/step 0.828483 days/ns 20340 kB memory ENERGY: 150 238.3158 737.2299 303.8195 42.8157 -22766.0787 1584.4273 4.5022 0.0000 4319.3137 -15535.6547 311.3339 -15516.7614 -15516.9299 312.3102 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.142049 s/step 0.822043 days/ns 20340 kB memory ENERGY: 200 258.1181 750.9837 316.8190 37.8506 -22887.3158 1671.9562 3.9705 0.0000 4313.3896 -15534.2280 310.9069 -15514.8175 -15517.3279 311.2281 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 PRESSAVG: 250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.141029 s/step 0.816139 days/ns 20424 kB memory ENERGY: 250 238.8306 734.3011 321.8893 45.5953 -22954.4183 1757.3047 2.7450 0.0000 4317.8066 -15535.9458 311.2253 -15516.9447 -15517.0671 314.1202 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.141533 s/step 0.819059 days/ns 20464 kB memory ENERGY: 300 264.5033 734.0186 316.9527 45.9184 -22921.2576 1633.7049 1.5880 0.0000 4388.0846 -15536.4870 316.2909 -15517.7502 -15517.1047 313.8142 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 PRESSAVG: 350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350 0 0 0 0 0 0 0 0 0 ENERGY: 350 221.2210 732.9796 311.9048 48.2374 -22797.1681 1608.2286 5.9050 0.0000 4331.4514 -15537.2403 312.2088 -15518.6745 -15517.4212 311.9868 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400 0 0 0 0 0 0 0 0 0 ENERGY: 400 261.8132 733.5123 321.0430 46.4568 -23030.1792 1663.6062 4.0741 0.0000 4463.4920 -15536.1817 321.7262 -15517.0632 -15517.1568 316.4663 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 PRESSAVG: 450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450 0 0 0 0 0 0 0 0 0 ENERGY: 450 248.5970 720.7325 311.9050 39.1562 -22831.4637 1588.9797 5.2812 0.0000 4380.9808 -15535.8313 315.7788 -15516.8486 -15517.2192 315.2694 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 TIMING: 500 CPU: 71.1372, 0.141762/step Wall: 71.9039, 0.143115/step, 19.8572 hours remaining, 20504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500 233.9438 742.9799 321.8402 35.7283 -22864.1708 1616.5093 6.1927 0.0000 4371.2124 -15535.7642 315.0747 -15516.9687 -15517.1028 313.4314 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 PRESSAVG: 550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 550 0 0 0 0 0 0 0 0 0 ENERGY: 550 230.9583 728.2816 314.4507 38.6294 -22705.1458 1541.8274 5.7038 0.0000 4309.1334 -15536.1614 310.6001 -15517.5460 -15517.0861 314.0662 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 PRESSAVG: 600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 600 0 0 0 0 0 0 0 0 0 ENERGY: 600 229.6213 748.1550 314.5262 46.2279 -22739.8439 1526.0903 2.9161 0.0000 4336.0516 -15536.2553 312.5403 -15517.7788 -15516.9259 311.8344 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 PRESSAVG: 650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 650 0 0 0 0 0 0 0 0 0 ENERGY: 650 235.2048 726.8272 309.4240 44.3135 -22765.8861 1590.8245 3.4441 0.0000 4320.4523 -15535.3957 311.4160 -15516.7072 -15517.4414 312.4223 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 PRESSAVG: 700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 700 0 0 0 0 0 0 0 0 0 ENERGY: 700 257.6385 750.2933 319.4340 43.6657 -22896.3233 1699.0578 4.9151 0.0000 4286.5096 -15534.8093 308.9694 -15515.7606 -15517.3351 312.8774 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 PRESSAVG: 750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 750 0 0 0 0 0 0 0 0 0 ENERGY: 750 249.6721 727.3831 326.0952 46.4630 -22881.2028 1612.9220 3.2824 0.0000 4379.6228 -15535.7621 315.6809 -15516.8174 -15517.3992 316.1972 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 PRESSAVG: 800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 800 0 0 0 0 0 0 0 0 0 ENERGY: 800 240.9160 710.7477 310.0974 35.4018 -22691.2818 1555.2298 3.4273 0.0000 4299.3375 -15536.1242 309.8940 -15517.6463 -15517.2822 311.4012 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 PRESSAVG: 850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 850 0 0 0 0 0 0 0 0 0 ENERGY: 850 238.4596 726.6523 316.0309 38.2203 -22801.9333 1611.9469 1.9080 0.0000 4332.1444 -15536.5708 312.2587 -15518.0014 -15517.2870 311.6736 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 PRESSAVG: 900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 900 0 0 0 0 0 0 0 0 0 ENERGY: 900 237.2504 718.4020 310.6657 35.3845 -22836.6719 1714.2838 2.9891 0.0000 4281.6155 -15536.0808 308.6166 -15517.1348 -15517.3851 313.4199 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 PRESSAVG: 950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 950 0 0 0 0 0 0 0 0 0 ENERGY: 950 240.2666 727.0091 326.4368 39.8415 -22863.5917 1611.2685 1.6525 0.0000 4381.3183 -15535.7984 315.8031 -15516.9037 -15517.0284 313.2112 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 141.38, 0.140485/step Wall: 142.159, 0.14051/step, 19.4762 hours remaining, 20892 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1000 242.8467 743.8753 307.8991 40.7031 -22725.1947 1525.5706 5.2167 0.0000 4324.3401 -15534.7431 311.6962 -15515.4699 -15517.5457 314.4350 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 PRESSAVG: 1050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1050 0 0 0 0 0 0 0 0 0 ENERGY: 1050 259.8518 708.1030 317.7842 44.5892 -22888.3192 1652.9244 5.2746 0.0000 4364.1970 -15535.5950 314.5690 -15516.6504 -15517.1725 314.3127 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 PRESSAVG: 1100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1100 0 0 0 0 0 0 0 0 0 ENERGY: 1100 247.8756 741.8591 319.8416 38.3702 -22783.1924 1578.3478 2.5153 0.0000 4319.6338 -15534.7489 311.3570 -15515.6064 -15517.0312 315.1271 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 PRESSAVG: 1150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1150 0 0 0 0 0 0 0 0 0 ENERGY: 1150 257.4596 705.1076 312.2143 40.9874 -22850.9901 1623.6218 4.2544 0.0000 4371.3748 -15535.9702 315.0864 -15517.1041 -15517.4376 313.5907 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 ENERGY: 1200 222.0465 734.7515 320.3907 44.9251 -22926.0537 1657.2602 7.0386 0.0000 4402.6957 -15536.9454 317.3440 -15518.1630 -15517.6799 314.2902 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 PRESSAVG: 1250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1250 0 0 0 0 0 0 0 0 0 ENERGY: 1250 230.6491 733.8025 301.6775 49.8600 -22746.7827 1538.5709 5.2727 0.0000 4350.5131 -15536.4369 313.5827 -15517.7426 -15517.3798 314.2939 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 PRESSAVG: 1300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1300 0 0 0 0 0 0 0 0 0 ENERGY: 1300 246.3416 750.2691 311.7750 42.4312 -22827.6077 1601.4120 2.8053 0.0000 4337.6695 -15534.9041 312.6570 -15515.9284 -15517.0378 314.8739 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 PRESSAVG: 1350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1350 0 0 0 0 0 0 0 0 0 ENERGY: 1350 245.6862 727.4942 300.9042 40.2529 -22951.8051 1697.8908 2.5711 0.0000 4401.7197 -15535.2860 317.2737 -15516.4252 -15517.7287 315.4766 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 PRESSAVG: 1400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1400 0 0 0 0 0 0 0 0 0 ENERGY: 1400 234.5461 712.9577 304.7609 45.7454 -22749.6810 1557.3538 2.8815 0.0000 4354.9141 -15536.5215 313.8999 -15518.2337 -15516.9227 314.4048 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 PRESSAVG: 1450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1450 0 0 0 0 0 0 0 0 0 ENERGY: 1450 262.9675 695.9814 318.4888 42.2494 -22842.1359 1654.7299 5.2292 0.0000 4326.6142 -15535.8754 311.8601 -15517.2570 -15516.9916 312.7687 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 TIMING: 1500 CPU: 211.852, 0.140945/step Wall: 212.635, 0.140953/step, 19.5181 hours remaining, 20936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 1500 260.0161 707.5468 306.8620 50.3686 -22740.0404 1524.3816 3.3460 0.0000 4352.3561 -15535.1633 313.7156 -15516.5206 -15516.8444 311.3003 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 PRESSAVG: 1550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1550 0 0 0 0 0 0 0 0 0 ENERGY: 1550 229.9708 730.5012 308.7249 38.4540 -22745.7775 1557.8799 6.0099 0.0000 4338.2881 -15535.9488 312.7015 -15517.7954 -15517.1447 313.1464 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 ENERGY: 1600 252.4082 692.5865 316.1022 50.1526 -22834.8164 1615.8547 4.8868 0.0000 4366.6262 -15536.1992 314.7441 -15517.8274 -15517.5929 312.4390 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 PRESSAVG: 1650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1650 0 0 0 0 0 0 0 0 0 ENERGY: 1650 234.3208 742.4254 295.8665 44.4364 -22883.3358 1644.8111 6.5898 0.0000 4377.5679 -15537.3178 315.5328 -15519.1704 -15517.7915 314.0160 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 PRESSAVG: 1700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1700 0 0 0 0 0 0 0 0 0 ENERGY: 1700 226.9192 739.6512 295.1556 39.4520 -22760.8762 1604.1674 4.8325 0.0000 4315.2054 -15535.4930 311.0378 -15517.0265 -15516.9171 316.2939 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 PRESSAVG: 1750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1750 0 0 0 0 0 0 0 0 0 ENERGY: 1750 218.2129 721.9931 314.4757 41.7386 -22731.8170 1571.9089 6.6642 0.0000 4320.1667 -15536.6569 311.3954 -15518.4385 -15517.3900 310.2826 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 PRESSAVG: 1800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1800 0 0 0 0 0 0 0 0 0 ENERGY: 1800 264.4981 719.2812 311.6122 41.6041 -22882.9788 1615.8398 2.8742 0.0000 4391.4151 -15535.8540 316.5309 -15517.2170 -15517.7785 312.2143 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 PRESSAVG: 1850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1850 0 0 0 0 0 0 0 0 0 ENERGY: 1850 242.7840 775.2043 292.0797 46.1707 -22817.3619 1582.1964 6.2188 0.0000 4337.5292 -15535.1786 312.6469 -15516.3485 -15517.3307 314.5187 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 PRESSAVG: 1900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1900 0 0 0 0 0 0 0 0 0 ENERGY: 1900 264.1942 722.2001 305.7707 44.3118 -22789.1169 1550.5885 5.6313 0.0000 4360.2070 -15536.2133 314.2815 -15517.7654 -15517.0396 313.4012 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 PRESSAVG: 1950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1950 0 0 0 0 0 0 0 0 0 ENERGY: 1950 236.5538 735.3095 313.2897 38.0877 -22861.0489 1617.2025 6.5489 0.0000 4378.5366 -15535.5201 315.6026 -15516.8961 -15517.3824 312.4932 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 281.959, 0.140215/step Wall: 282.745, 0.14022/step, 19.397 hours remaining, 21060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2000 233.1931 746.7822 319.6223 36.3026 -22872.1687 1617.5174 1.9575 0.0000 4381.1669 -15535.6267 315.7922 -15516.8844 -15517.7010 313.9066 PRESSURE: 2050 0 0 0 0 0 0 0 0 0 GPRESSURE: 2050 0 0 0 0 0 0 0 0 0 PRESSAVG: 2050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2050 0 0 0 0 0 0 0 0 0 ENERGY: 2050 237.0653 720.3832 306.9864 45.3222 -23006.8968 1793.6366 1.5517 0.0000 4365.4591 -15536.4923 314.6600 -15518.1658 -15517.1006 315.9757 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 255.2073 740.2850 325.2832 46.2265 -22886.2860 1591.5920 5.1887 0.0000 4387.4190 -15535.0845 316.2429 -15516.2970 -15517.0625 316.1710 PRESSURE: 2150 0 0 0 0 0 0 0 0 0 GPRESSURE: 2150 0 0 0 0 0 0 0 0 0 PRESSAVG: 2150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2150 0 0 0 0 0 0 0 0 0 ENERGY: 2150 238.1310 765.5623 304.7855 33.5245 -22780.7076 1562.4958 3.9835 0.0000 4335.8138 -15536.4111 312.5232 -15517.7798 -15517.7180 313.7999 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 223.0654 706.7959 311.4851 42.6398 -22880.6726 1671.8348 1.5130 0.0000 4385.0209 -15538.3176 316.0700 -15520.2316 -15517.6656 312.8343 PRESSURE: 2250 0 0 0 0 0 0 0 0 0 GPRESSURE: 2250 0 0 0 0 0 0 0 0 0 PRESSAVG: 2250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2250 0 0 0 0 0 0 0 0 0 ENERGY: 2250 216.7066 703.0081 306.4378 38.4394 -22761.0985 1607.1412 5.3963 0.0000 4347.9037 -15536.0654 313.3946 -15517.5099 -15517.1369 313.5566 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 228.8730 726.3628 302.9376 36.8160 -22764.0164 1606.0379 6.5765 0.0000 4319.4406 -15536.9719 311.3430 -15518.9915 -15516.8272 312.9663 PRESSURE: 2350 0 0 0 0 0 0 0 0 0 GPRESSURE: 2350 0 0 0 0 0 0 0 0 0 PRESSAVG: 2350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2350 0 0 0 0 0 0 0 0 0 ENERGY: 2350 239.2812 747.2987 314.9249 43.5116 -22722.4384 1516.1197 1.1071 0.0000 4325.7699 -15534.4252 311.7992 -15515.3251 -15517.3081 313.7155 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 250.7233 711.4388 312.0409 48.2684 -22732.4460 1563.0735 3.0339 0.0000 4307.1669 -15536.7003 310.4584 -15518.3194 -15517.6274 311.9522 PRESSURE: 2450 0 0 0 0 0 0 0 0 0 GPRESSURE: 2450 0 0 0 0 0 0 0 0 0 PRESSAVG: 2450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2450 0 0 0 0 0 0 0 0 0 ENERGY: 2450 207.5676 733.5891 324.1981 49.9820 -22928.5347 1754.4600 6.6444 0.0000 4317.5286 -15534.5650 311.2052 -15515.5851 -15517.2083 310.4660 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 TIMING: 2500 CPU: 352.501, 0.141085/step Wall: 353.624, 0.141758/step, 19.5901 hours remaining, 21100 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 2500 223.0761 759.5639 309.4333 42.3092 -22835.3602 1616.6207 9.0317 0.0000 4338.8361 -15536.4893 312.7410 -15518.0708 -15518.0593 311.8325 PRESSURE: 2550 0 0 0 0 0 0 0 0 0 GPRESSURE: 2550 0 0 0 0 0 0 0 0 0 PRESSAVG: 2550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2550 0 0 0 0 0 0 0 0 0 ENERGY: 2550 221.2116 762.6252 322.6033 46.6578 -22935.2323 1715.3155 6.4584 0.0000 4325.5103 -15534.8501 311.7805 -15515.8384 -15517.6654 312.6333 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 238.4296 738.2429 301.3228 41.4637 -22998.2741 1759.2955 6.9681 0.0000 4375.7052 -15536.8463 315.3986 -15518.3303 -15517.5672 314.9588 PRESSURE: 2650 0 0 0 0 0 0 0 0 0 GPRESSURE: 2650 0 0 0 0 0 0 0 0 0 PRESSAVG: 2650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2650 0 0 0 0 0 0 0 0 0 ENERGY: 2650 251.4005 727.1089 329.3059 44.8210 -22810.1762 1660.2369 5.6995 0.0000 4255.8739 -15535.7297 306.7612 -15517.1166 -15517.0362 312.8323 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 242.3217 738.6478 322.1785 39.8954 -22802.3171 1623.1201 3.5159 0.0000 4296.7403 -15535.8975 309.7068 -15517.1672 -15517.6543 310.4593 PRESSURE: 2750 0 0 0 0 0 0 0 0 0 GPRESSURE: 2750 0 0 0 0 0 0 0 0 0 PRESSAVG: 2750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2750 0 0 0 0 0 0 0 0 0 ENERGY: 2750 244.4283 738.0469 327.5165 50.2502 -22841.9080 1627.7299 2.2811 0.0000 4316.0228 -15535.6323 311.0967 -15516.9702 -15516.9486 312.1890 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 237.9037 752.4655 317.1779 41.6697 -22736.2637 1533.6449 2.2986 0.0000 4316.1756 -15534.9278 311.1077 -15516.0580 -15517.3359 313.8728 PRESSURE: 2850 0 0 0 0 0 0 0 0 0 GPRESSURE: 2850 0 0 0 0 0 0 0 0 0 PRESSAVG: 2850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2850 0 0 0 0 0 0 0 0 0 ENERGY: 2850 223.6633 739.9300 322.3028 39.2438 -22829.9904 1536.2878 6.4534 0.0000 4425.8014 -15536.3079 319.0095 -15517.6971 -15517.7308 313.4593 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 237.2650 745.4123 304.2567 44.0970 -22869.2257 1600.3916 5.6278 0.0000 4396.3332 -15535.8422 316.8854 -15517.3047 -15516.6493 316.4765 PRESSURE: 2950 0 0 0 0 0 0 0 0 0 GPRESSURE: 2950 0 0 0 0 0 0 0 0 0 PRESSAVG: 2950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2950 0 0 0 0 0 0 0 0 0 ENERGY: 2950 208.5637 735.1683 321.0580 43.6422 -22820.8116 1642.2891 5.7939 0.0000 4327.5452 -15536.7512 311.9272 -15518.4468 -15517.2649 315.4368 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 422.687, 0.140371/step Wall: 423.82, 0.140391/step, 19.3818 hours remaining, 21168 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3000 244.9808 745.8021 319.1226 39.9933 -22893.2255 1613.0064 4.7198 0.0000 4389.7772 -15535.8232 316.4129 -15517.2771 -15517.1431 313.1146 PRESSURE: 3050 0 0 0 0 0 0 0 0 0 GPRESSURE: 3050 0 0 0 0 0 0 0 0 0 PRESSAVG: 3050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3050 0 0 0 0 0 0 0 0 0 ENERGY: 3050 246.7330 738.6086 319.5177 36.7465 -22908.9657 1633.1394 2.0908 0.0000 4396.2411 -15535.8887 316.8788 -15517.2854 -15517.4480 315.2510 PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 248.3625 752.7347 312.0994 41.1926 -22900.4859 1658.9452 1.0151 0.0000 4351.9433 -15534.1930 313.6858 -15514.8762 -15517.4875 314.6647 PRESSURE: 3150 0 0 0 0 0 0 0 0 0 GPRESSURE: 3150 0 0 0 0 0 0 0 0 0 PRESSAVG: 3150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3150 0 0 0 0 0 0 0 0 0 ENERGY: 3150 249.7223 756.1463 313.7525 51.3861 -22879.8016 1651.1710 3.2524 0.0000 4320.1817 -15534.1894 311.3965 -15515.1108 -15516.6556 315.0225 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 245.8008 759.5613 306.8491 37.5778 -22881.2615 1640.8923 5.6242 0.0000 4348.5399 -15536.4159 313.4405 -15518.0616 -15517.2182 314.9303 PRESSURE: 3250 0 0 0 0 0 0 0 0 0 GPRESSURE: 3250 0 0 0 0 0 0 0 0 0 PRESSAVG: 3250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3250 0 0 0 0 0 0 0 0 0 ENERGY: 3250 239.9610 763.3019 321.9439 46.1829 -22941.1629 1680.4175 3.3537 0.0000 4349.9289 -15536.0731 313.5406 -15517.3494 -15517.7010 315.7380 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 242.7469 768.7490 308.0722 37.4554 -22815.3614 1674.8080 2.9820 0.0000 4247.4339 -15533.1141 306.1528 -15513.7102 -15516.8038 313.7053 PRESSURE: 3350 0 0 0 0 0 0 0 0 0 GPRESSURE: 3350 0 0 0 0 0 0 0 0 0 PRESSAVG: 3350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3350 0 0 0 0 0 0 0 0 0 ENERGY: 3350 235.2707 734.2658 313.7702 48.5400 -22710.6628 1510.2111 1.7320 0.0000 4331.7156 -15535.1575 312.2278 -15516.5709 -15516.7936 314.0556 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 235.6078 757.6595 314.1760 49.2300 -22912.3055 1617.0165 4.8589 0.0000 4398.4263 -15535.3303 317.0363 -15516.4807 -15517.3257 315.0521 PRESSURE: 3450 0 0 0 0 0 0 0 0 0 GPRESSURE: 3450 0 0 0 0 0 0 0 0 0 PRESSAVG: 3450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3450 0 0 0 0 0 0 0 0 0 ENERGY: 3450 241.0531 723.0255 314.4928 42.8807 -22690.6435 1535.2151 5.7317 0.0000 4293.0294 -15535.2151 309.4393 -15516.5142 -15516.4509 314.2417 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 TIMING: 3500 CPU: 493.25, 0.141127/step Wall: 494.386, 0.141132/step, 19.4645 hours remaining, 21364 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 3500 232.8832 699.5466 316.6294 40.5529 -22795.5131 1620.2421 4.2175 0.0000 4345.2843 -15536.1570 313.2058 -15517.4410 -15517.9385 312.7103 PRESSURE: 3550 0 0 0 0 0 0 0 0 0 GPRESSURE: 3550 0 0 0 0 0 0 0 0 0 PRESSAVG: 3550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3550 0 0 0 0 0 0 0 0 0 ENERGY: 3550 229.1894 729.0495 327.8096 38.5602 -22776.6034 1590.0243 5.3811 0.0000 4320.5687 -15536.0206 311.4243 -15517.4894 -15517.2061 312.3441 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 249.8591 697.4754 318.0075 56.3341 -22749.7351 1549.3452 4.8884 0.0000 4337.0682 -15536.7572 312.6136 -15518.1947 -15517.3337 310.7362 PRESSURE: 3650 0 0 0 0 0 0 0 0 0 GPRESSURE: 3650 0 0 0 0 0 0 0 0 0 PRESSAVG: 3650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3650 0 0 0 0 0 0 0 0 0 ENERGY: 3650 252.5754 752.0881 324.2098 32.7401 -22981.0268 1721.4394 6.4366 0.0000 4356.5679 -15534.9694 314.0192 -15515.5419 -15517.3736 313.3288 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 232.6158 722.5448 310.1252 42.3808 -22825.0728 1612.6944 6.9642 0.0000 4360.0300 -15537.7176 314.2687 -15519.2133 -15517.5464 314.0340 PRESSURE: 3750 0 0 0 0 0 0 0 0 0 GPRESSURE: 3750 0 0 0 0 0 0 0 0 0 PRESSAVG: 3750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3750 0 0 0 0 0 0 0 0 0 ENERGY: 3750 243.4068 720.6283 315.3081 48.8533 -23045.2616 1767.6777 1.5770 0.0000 4410.8293 -15536.9810 317.9303 -15518.1205 -15517.4328 315.4303 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 217.2988 762.4471 300.8749 49.5206 -22883.2935 1673.4287 3.6233 0.0000 4340.2398 -15535.8604 312.8422 -15516.7985 -15517.1883 316.0368 PRESSURE: 3850 0 0 0 0 0 0 0 0 0 GPRESSURE: 3850 0 0 0 0 0 0 0 0 0 PRESSAVG: 3850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3850 0 0 0 0 0 0 0 0 0 ENERGY: 3850 249.0549 724.7598 303.7286 45.6242 -22829.1986 1615.7297 4.3323 0.0000 4350.3730 -15535.5960 313.5726 -15516.5243 -15517.6977 312.5108 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 236.0419 731.6195 308.9399 45.0206 -22859.3086 1649.0037 0.5896 0.0000 4352.1732 -15535.9202 313.7024 -15517.0451 -15517.1370 313.1109 PRESSURE: 3950 0 0 0 0 0 0 0 0 0 GPRESSURE: 3950 0 0 0 0 0 0 0 0 0 PRESSAVG: 3950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3950 0 0 0 0 0 0 0 0 0 ENERGY: 3950 242.1482 705.2602 320.6090 40.0521 -22738.8532 1534.6195 2.4782 0.0000 4356.2549 -15537.4311 313.9966 -15518.9762 -15517.2543 311.4362 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 563.707, 0.140915/step Wall: 564.848, 0.140925/step, 19.4163 hours remaining, 21404 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4000 242.5410 739.3841 318.3313 47.4732 -22788.7642 1559.8475 2.6923 0.0000 4342.2907 -15536.2043 312.9901 -15517.2265 -15517.2161 312.7446 PRESSURE: 4050 0 0 0 0 0 0 0 0 0 GPRESSURE: 4050 0 0 0 0 0 0 0 0 0 PRESSAVG: 4050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4050 0 0 0 0 0 0 0 0 0 ENERGY: 4050 265.3068 714.7565 313.0177 46.0332 -22763.9044 1599.3506 3.1631 0.0000 4287.7220 -15534.5545 309.0568 -15514.9400 -15517.2555 311.6370 PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 265.9545 704.5802 293.9883 43.8565 -22913.9551 1738.7013 7.3008 0.0000 4323.9533 -15535.6203 311.6683 -15516.2751 -15517.4264 311.8542 PRESSURE: 4150 0 0 0 0 0 0 0 0 0 GPRESSURE: 4150 0 0 0 0 0 0 0 0 0 PRESSAVG: 4150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4150 0 0 0 0 0 0 0 0 0 ENERGY: 4150 255.7880 745.7769 300.6653 40.3990 -22863.2011 1690.6343 7.4298 0.0000 4287.5292 -15534.9786 309.0429 -15515.6445 -15516.5328 312.7780 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 240.8534 731.9656 306.5556 39.2776 -22782.5435 1624.2299 4.9376 0.0000 4299.0395 -15535.6843 309.8725 -15516.6139 -15517.2163 314.3769 PRESSURE: 4250 0 0 0 0 0 0 0 0 0 GPRESSURE: 4250 0 0 0 0 0 0 0 0 0 PRESSAVG: 4250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4250 0 0 0 0 0 0 0 0 0 ENERGY: 4250 245.9555 685.9436 310.0425 36.8032 -22575.6143 1387.9016 4.2770 0.0000 4365.7573 -15538.9336 314.6815 -15520.7536 -15517.2373 310.7484 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 258.4329 737.7270 298.6617 41.8808 -22850.4964 1666.5403 4.1288 0.0000 4307.4761 -15535.6488 310.4806 -15516.2111 -15517.4547 311.1516 PRESSURE: 4350 0 0 0 0 0 0 0 0 0 GPRESSURE: 4350 0 0 0 0 0 0 0 0 0 PRESSAVG: 4350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4350 0 0 0 0 0 0 0 0 0 ENERGY: 4350 240.3738 781.8244 309.7713 39.2898 -22875.6062 1587.2799 1.9712 0.0000 4378.8977 -15536.1982 315.6287 -15517.2581 -15517.0852 314.6994 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 238.6674 761.6422 305.1012 52.9133 -22798.6442 1536.8478 2.9250 0.0000 4364.5981 -15535.9491 314.5980 -15516.8887 -15517.4154 313.8564 PRESSURE: 4450 0 0 0 0 0 0 0 0 0 GPRESSURE: 4450 0 0 0 0 0 0 0 0 0 PRESSAVG: 4450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4450 0 0 0 0 0 0 0 0 0 ENERGY: 4450 244.5520 714.8731 305.6602 45.3970 -22883.1334 1658.1027 6.3083 0.0000 4371.6753 -15536.5647 315.1081 -15517.6675 -15516.9845 313.8867 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 TIMING: 4500 CPU: 634.158, 0.140901/step Wall: 635.638, 0.141579/step, 19.4868 hours remaining, 21444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 4500 239.3940 734.7963 307.1765 44.3628 -22872.5309 1693.4639 6.2603 0.0000 4311.4963 -15535.5808 310.7704 -15516.2326 -15517.1519 315.8890 PRESSURE: 4550 0 0 0 0 0 0 0 0 0 GPRESSURE: 4550 0 0 0 0 0 0 0 0 0 PRESSAVG: 4550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4550 0 0 0 0 0 0 0 0 0 ENERGY: 4550 245.7218 747.9621 297.4576 42.7093 -23018.4381 1762.4654 3.4894 0.0000 4381.7132 -15536.9193 315.8316 -15518.0653 -15517.6230 313.1741 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 242.0682 735.5030 313.9315 37.7437 -22749.1042 1518.4794 6.5221 0.0000 4358.3188 -15536.5375 314.1454 -15517.8917 -15517.0214 314.7175 PRESSURE: 4650 0 0 0 0 0 0 0 0 0 GPRESSURE: 4650 0 0 0 0 0 0 0 0 0 PRESSAVG: 4650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4650 0 0 0 0 0 0 0 0 0 ENERGY: 4650 264.9328 730.8537 309.1537 36.8649 -22909.5364 1629.0492 5.0526 0.0000 4396.8996 -15536.7299 316.9262 -15517.9001 -15517.8347 313.0316 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 204.4283 766.8770 311.4948 45.3406 -22962.1682 1677.7415 5.1865 0.0000 4413.3618 -15537.7376 318.1128 -15519.3022 -15517.5215 315.4741 PRESSURE: 4750 0 0 0 0 0 0 0 0 0 GPRESSURE: 4750 0 0 0 0 0 0 0 0 0 PRESSAVG: 4750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4750 0 0 0 0 0 0 0 0 0 ENERGY: 4750 220.0823 734.2339 312.2167 41.0708 -22961.6402 1655.1529 6.5395 0.0000 4453.1229 -15539.2212 320.9788 -15521.0228 -15517.9546 314.9237 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 222.3407 754.2237 330.9608 42.7971 -22833.8557 1644.0390 3.4855 0.0000 4299.3152 -15536.6938 309.8924 -15517.9709 -15517.0538 312.8033 PRESSURE: 4850 0 0 0 0 0 0 0 0 0 GPRESSURE: 4850 0 0 0 0 0 0 0 0 0 PRESSAVG: 4850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4850 0 0 0 0 0 0 0 0 0 ENERGY: 4850 262.3381 701.4707 310.1762 40.6623 -22782.3211 1532.2221 3.8718 0.0000 4394.4345 -15537.1454 316.7486 -15518.6561 -15517.6602 314.2619 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 248.4287 720.8975 296.8229 53.2177 -22684.9380 1546.5052 1.5738 0.0000 4282.4017 -15535.0905 308.6733 -15515.8733 -15517.3008 312.8104 PRESSURE: 4950 0 0 0 0 0 0 0 0 0 GPRESSURE: 4950 0 0 0 0 0 0 0 0 0 PRESSAVG: 4950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4950 0 0 0 0 0 0 0 0 0 ENERGY: 4950 237.1586 714.6065 312.4567 47.1172 -22878.7235 1576.3735 3.9230 0.0000 4449.0451 -15538.0430 320.6849 -15519.6804 -15517.5855 312.5024 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 704.694, 0.141073/step Wall: 706.179, 0.141082/step, 19.3988 hours remaining, 21444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5000 252.7900 725.4445 318.1528 46.7319 -22973.1753 1670.1270 7.3345 0.0000 4416.0283 -15536.5664 318.3050 -15517.8959 -15517.1832 316.3677 PRESSURE: 5050 0 0 0 0 0 0 0 0 0 GPRESSURE: 5050 0 0 0 0 0 0 0 0 0 PRESSAVG: 5050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5050 0 0 0 0 0 0 0 0 0 ENERGY: 5050 220.0033 768.3500 328.5825 53.1553 -22887.2252 1619.1288 1.0875 0.0000 4361.0861 -15535.8317 314.3448 -15516.8251 -15517.7658 316.7844 PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 253.1209 737.6600 308.1306 39.8421 -22691.6306 1478.8845 1.7654 0.0000 4335.6213 -15536.6059 312.5093 -15518.0855 -15517.3003 314.0522 PRESSURE: 5150 0 0 0 0 0 0 0 0 0 GPRESSURE: 5150 0 0 0 0 0 0 0 0 0 PRESSAVG: 5150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5150 0 0 0 0 0 0 0 0 0 ENERGY: 5150 223.7699 728.7019 304.9415 45.1641 -22935.0786 1667.8330 2.8680 0.0000 4424.3433 -15537.4568 318.9044 -15518.8923 -15518.0309 312.9803 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 227.5377 754.8980 302.6929 47.7690 -22759.7939 1558.6485 3.8623 0.0000 4328.9790 -15535.4066 312.0306 -15516.4055 -15517.2886 316.2012 PRESSURE: 5250 0 0 0 0 0 0 0 0 0 GPRESSURE: 5250 0 0 0 0 0 0 0 0 0 PRESSAVG: 5250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5250 0 0 0 0 0 0 0 0 0 ENERGY: 5250 238.3177 725.0203 319.1861 40.5163 -22831.4169 1650.5663 3.2027 0.0000 4318.5462 -15536.0613 311.2786 -15517.1060 -15517.5204 314.0786 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 233.0227 698.2049 316.0170 39.9846 -22819.7562 1664.0441 1.1633 0.0000 4330.1233 -15537.1963 312.1130 -15518.5901 -15517.4364 312.6163 PRESSURE: 5350 0 0 0 0 0 0 0 0 0 GPRESSURE: 5350 0 0 0 0 0 0 0 0 0 PRESSAVG: 5350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5350 0 0 0 0 0 0 0 0 0 ENERGY: 5350 256.0381 712.4037 304.8193 39.0190 -22897.3762 1661.9692 4.2826 0.0000 4381.7698 -15537.0745 315.8357 -15518.4285 -15517.4224 316.5358 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 249.5380 752.4962 308.7503 42.6853 -22873.7620 1612.0794 9.0277 0.0000 4363.6769 -15535.5083 314.5316 -15516.4086 -15517.3440 314.6374 PRESSURE: 5450 0 0 0 0 0 0 0 0 0 GPRESSURE: 5450 0 0 0 0 0 0 0 0 0 PRESSAVG: 5450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5450 0 0 0 0 0 0 0 0 0 ENERGY: 5450 240.2343 720.6190 312.7318 40.3965 -22910.5050 1617.0126 6.8365 0.0000 4436.6325 -15536.0417 319.7902 -15517.4758 -15517.0249 316.2294 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 TIMING: 5500 CPU: 775.453, 0.141518/step Wall: 776.941, 0.141524/step, 19.4399 hours remaining, 21444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 5500 230.9981 703.8558 320.4260 45.9736 -22897.5771 1644.4942 8.5451 0.0000 4406.7308 -15536.5534 317.6349 -15518.2059 -15517.5857 316.4569 PRESSURE: 5550 0 0 0 0 0 0 0 0 0 GPRESSURE: 5550 0 0 0 0 0 0 0 0 0 PRESSAVG: 5550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5550 0 0 0 0 0 0 0 0 0 ENERGY: 5550 243.4158 766.1555 307.8903 37.4353 -22763.0450 1511.1886 4.8556 0.0000 4358.0053 -15534.0986 314.1228 -15514.7898 -15517.4656 315.4171 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 240.6423 722.8631 310.8365 38.9939 -22923.0568 1662.4623 5.9849 0.0000 4404.7564 -15536.5174 317.4926 -15518.2482 -15517.3995 314.6476 PRESSURE: 5650 0 0 0 0 0 0 0 0 0 GPRESSURE: 5650 0 0 0 0 0 0 0 0 0 PRESSAVG: 5650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5650 0 0 0 0 0 0 0 0 0 ENERGY: 5650 241.6539 714.0147 292.9695 36.6640 -22990.0550 1662.6905 3.1713 0.0000 4499.4822 -15539.4088 324.3203 -15521.9882 -15517.4576 317.1012 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 241.8234 719.2690 292.6179 48.0348 -22858.5846 1625.4719 7.9905 0.0000 4386.9066 -15536.4705 316.2059 -15518.2881 -15517.4990 315.6338 PRESSURE: 5750 0 0 0 0 0 0 0 0 0 GPRESSURE: 5750 0 0 0 0 0 0 0 0 0 PRESSAVG: 5750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5750 0 0 0 0 0 0 0 0 0 ENERGY: 5750 219.8781 720.3215 306.4013 37.5169 -22821.9212 1606.0974 4.7472 0.0000 4390.5838 -15536.3750 316.4710 -15518.1027 -15517.2007 316.3116 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 245.2173 700.4644 315.4790 41.6266 -22854.0363 1613.6625 7.2839 0.0000 4393.4811 -15536.8215 316.6798 -15518.5178 -15517.5135 316.1545 PRESSURE: 5850 0 0 0 0 0 0 0 0 0 GPRESSURE: 5850 0 0 0 0 0 0 0 0 0 PRESSAVG: 5850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5850 0 0 0 0 0 0 0 0 0 ENERGY: 5850 263.9966 695.4606 301.9371 35.4693 -22714.0465 1455.4378 4.0976 0.0000 4421.6491 -15535.9984 318.7102 -15517.6126 -15517.4333 315.0021 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 242.9419 723.6845 322.2902 36.9516 -22739.2434 1543.5651 5.8041 0.0000 4326.6617 -15537.3443 311.8635 -15519.3783 -15517.3806 311.8719 PRESSURE: 5950 0 0 0 0 0 0 0 0 0 GPRESSURE: 5950 0 0 0 0 0 0 0 0 0 PRESSAVG: 5950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5950 0 0 0 0 0 0 0 0 0 ENERGY: 5950 220.7499 728.6838 306.8542 34.1194 -22989.9889 1821.5892 4.7401 0.0000 4338.1934 -15535.0589 312.6947 -15516.1089 -15517.3565 313.6836 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 846.003, 0.141101/step Wall: 847.495, 0.141109/step, 19.3632 hours remaining, 21444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6000 246.0194 740.0392 321.5256 32.1399 -22891.6201 1597.5005 4.9018 0.0000 4413.6560 -15535.8377 318.1340 -15517.4872 -15516.9120 317.6173 PRESSURE: 6050 0 0 0 0 0 0 0 0 0 GPRESSURE: 6050 0 0 0 0 0 0 0 0 0 PRESSAVG: 6050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6050 0 0 0 0 0 0 0 0 0 ENERGY: 6050 237.3575 746.4594 321.9952 45.4400 -22771.8161 1590.5339 1.7417 0.0000 4293.0464 -15535.2420 309.4406 -15516.9221 -15516.9670 311.1137 PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 218.0942 715.4234 318.3558 39.0286 -22705.9864 1575.4773 2.7283 0.0000 4301.3705 -15535.5083 310.0405 -15517.0006 -15517.5300 312.9660 PRESSURE: 6150 0 0 0 0 0 0 0 0 0 GPRESSURE: 6150 0 0 0 0 0 0 0 0 0 PRESSAVG: 6150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6150 0 0 0 0 0 0 0 0 0 ENERGY: 6150 247.1303 717.2634 313.6067 37.2605 -22775.5892 1584.7800 1.8367 0.0000 4338.1468 -15535.5649 312.6914 -15517.0354 -15517.3818 312.9828 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 259.4102 708.0382 304.3794 45.3469 -22900.3641 1618.6315 1.2904 0.0000 4426.6979 -15536.5697 319.0741 -15518.2258 -15517.3098 314.8226 PRESSURE: 6250 0 0 0 0 0 0 0 0 0 GPRESSURE: 6250 0 0 0 0 0 0 0 0 0 PRESSAVG: 6250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6250 0 0 0 0 0 0 0 0 0 ENERGY: 6250 263.0366 708.6605 335.2786 45.2150 -22856.4785 1590.1377 2.5892 0.0000 4376.4564 -15535.1047 315.4527 -15516.2350 -15516.9854 315.6217 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 253.4260 737.1488 319.3543 45.3564 -22738.8653 1483.8753 2.8786 0.0000 4360.3129 -15536.5130 314.2891 -15517.9948 -15517.6925 313.3420 PRESSURE: 6350 0 0 0 0 0 0 0 0 0 GPRESSURE: 6350 0 0 0 0 0 0 0 0 0 PRESSAVG: 6350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6350 0 0 0 0 0 0 0 0 0 ENERGY: 6350 248.6386 745.4175 308.3262 48.6226 -22872.9944 1586.2887 3.8766 0.0000 4396.2863 -15535.5379 316.8820 -15516.5650 -15517.3118 314.5800 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 228.5657 748.7776 309.4113 36.5696 -22940.2131 1655.2457 7.0874 0.0000 4418.3927 -15536.1631 318.4754 -15517.3352 -15517.4648 318.2620 PRESSURE: 6450 0 0 0 0 0 0 0 0 0 GPRESSURE: 6450 0 0 0 0 0 0 0 0 0 PRESSAVG: 6450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6450 0 0 0 0 0 0 0 0 0 ENERGY: 6450 234.2289 732.0364 309.4659 47.5883 -22934.1686 1705.9701 2.1498 0.0000 4367.4618 -15535.2674 314.8044 -15516.1820 -15517.2903 317.1183 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 TIMING: 6500 CPU: 916.628, 0.141249/step Wall: 918.456, 0.141921/step, 19.4551 hours remaining, 21444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 6500 244.5067 740.0180 301.6874 52.7486 -22812.7461 1619.0027 2.7409 0.0000 4316.9310 -15535.1109 311.1621 -15516.1109 -15517.1640 314.7554 PRESSURE: 6550 0 0 0 0 0 0 0 0 0 GPRESSURE: 6550 0 0 0 0 0 0 0 0 0 PRESSAVG: 6550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6550 0 0 0 0 0 0 0 0 0 ENERGY: 6550 230.4820 713.4809 320.8363 44.6708 -22876.3833 1569.7908 2.6943 0.0000 4456.4314 -15537.9968 321.2173 -15520.0605 -15517.4003 314.2118 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 254.0107 703.0514 310.2892 46.5304 -22848.6650 1599.9354 4.9556 0.0000 4393.5652 -15536.3271 316.6859 -15517.9251 -15517.2148 316.2487 PRESSURE: 6650 0 0 0 0 0 0 0 0 0 GPRESSURE: 6650 0 0 0 0 0 0 0 0 0 PRESSAVG: 6650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6650 0 0 0 0 0 0 0 0 0 ENERGY: 6650 254.0575 715.7309 314.4566 42.0996 -22757.1076 1587.6220 7.4727 0.0000 4299.8152 -15535.8533 309.9284 -15517.1970 -15517.5347 312.7393 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 263.6953 716.5260 296.9421 41.1156 -22964.5446 1703.2191 5.4464 0.0000 4400.6179 -15536.9821 317.1943 -15518.5472 -15517.4524 313.5860 PRESSURE: 6750 0 0 0 0 0 0 0 0 0 GPRESSURE: 6750 0 0 0 0 0 0 0 0 0 PRESSAVG: 6750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6750 0 0 0 0 0 0 0 0 0 ENERGY: 6750 248.6385 758.9429 312.5239 41.5425 -22888.6526 1660.5099 3.6613 0.0000 4328.2834 -15534.5502 311.9804 -15515.4228 -15517.2082 313.6662 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 241.9750 719.6816 295.4424 43.2920 -22985.5227 1700.9295 3.5753 0.0000 4443.7152 -15536.9116 320.3007 -15518.4056 -15517.5523 316.0252 PRESSURE: 6850 0 0 0 0 0 0 0 0 0 GPRESSURE: 6850 0 0 0 0 0 0 0 0 0 PRESSAVG: 6850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6850 0 0 0 0 0 0 0 0 0 ENERGY: 6850 246.7100 728.2122 298.7315 41.4203 -22648.3911 1462.2307 6.3323 0.0000 4328.1087 -15536.6454 311.9678 -15518.3998 -15517.1690 311.7975 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 224.9859 754.6053 313.4945 41.5623 -22896.8623 1681.5553 2.1341 0.0000 4343.6835 -15534.8413 313.0905 -15515.7064 -15517.1389 312.0382 PRESSURE: 6950 0 0 0 0 0 0 0 0 0 GPRESSURE: 6950 0 0 0 0 0 0 0 0 0 PRESSAVG: 6950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6950 0 0 0 0 0 0 0 0 0 ENERGY: 6950 240.7788 740.3264 310.1711 45.9497 -22714.7980 1573.0990 2.6746 0.0000 4267.9887 -15533.8096 307.6344 -15514.5500 -15516.3825 313.5476 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 987.141, 0.141027/step Wall: 988.972, 0.141032/step, 19.3136 hours remaining, 21488 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7000 240.4241 748.6217 315.1497 49.4874 -22890.7651 1648.7517 4.6736 0.0000 4348.1118 -15535.5450 313.4096 -15516.7321 -15517.4275 313.8898 PRESSURE: 7050 0 0 0 0 0 0 0 0 0 GPRESSURE: 7050 0 0 0 0 0 0 0 0 0 PRESSAVG: 7050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7050 0 0 0 0 0 0 0 0 0 ENERGY: 7050 254.7373 745.9036 315.2044 42.3626 -22880.3638 1609.5249 6.7271 0.0000 4370.4313 -15535.4726 315.0184 -15516.6278 -15517.3450 313.3020 PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 224.2980 768.8786 307.8129 50.5447 -22968.8102 1690.4971 3.3057 0.0000 4388.5501 -15534.9231 316.3244 -15515.7036 -15517.5404 316.9236 PRESSURE: 7150 0 0 0 0 0 0 0 0 0 GPRESSURE: 7150 0 0 0 0 0 0 0 0 0 PRESSAVG: 7150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7150 0 0 0 0 0 0 0 0 0 ENERGY: 7150 241.6697 722.1266 308.4717 51.6843 -22883.7067 1675.4622 10.0822 0.0000 4337.6880 -15536.5221 312.6583 -15517.9876 -15517.3929 314.4470 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 260.0230 724.6469 309.6586 44.0532 -22789.2365 1551.0356 6.6487 0.0000 4357.1774 -15535.9930 314.0631 -15517.1869 -15517.7127 313.9848 PRESSURE: 7250 0 0 0 0 0 0 0 0 0 GPRESSURE: 7250 0 0 0 0 0 0 0 0 0 PRESSAVG: 7250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7250 0 0 0 0 0 0 0 0 0 ENERGY: 7250 239.9090 745.7476 307.1356 45.1273 -22697.4285 1495.7157 4.4595 0.0000 4323.2408 -15536.0930 311.6169 -15517.5166 -15517.1010 312.7178 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 254.2908 748.5020 331.7971 44.4087 -22853.5227 1679.9912 4.9881 0.0000 4254.2019 -15535.3430 306.6407 -15516.4079 -15516.9631 311.2067 PRESSURE: 7350 0 0 0 0 0 0 0 0 0 GPRESSURE: 7350 0 0 0 0 0 0 0 0 0 PRESSAVG: 7350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7350 0 0 0 0 0 0 0 0 0 ENERGY: 7350 237.1627 762.0962 330.2385 44.0000 -22827.2503 1630.5983 6.0230 0.0000 4282.2726 -15534.8590 308.6640 -15515.8128 -15517.1805 310.5710 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 225.8164 711.4218 319.3246 59.4146 -22857.7172 1621.1100 5.7660 0.0000 4376.6446 -15538.2191 315.4663 -15520.2693 -15517.5622 312.6083 PRESSURE: 7450 0 0 0 0 0 0 0 0 0 GPRESSURE: 7450 0 0 0 0 0 0 0 0 0 PRESSAVG: 7450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7450 0 0 0 0 0 0 0 0 0 ENERGY: 7450 230.1803 743.7754 319.0285 42.2260 -22956.8353 1702.4420 4.7646 0.0000 4376.5574 -15537.8610 315.4600 -15519.4850 -15517.8480 314.7238 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 TIMING: 7500 CPU: 1057.44, 0.140603/step Wall: 1059.28, 0.140612/step, 19.2364 hours remaining, 21604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 7500 239.4244 740.3484 303.3280 48.1779 -22705.0267 1553.1769 6.1629 0.0000 4278.7022 -15535.7060 308.4066 -15517.0974 -15517.0306 310.2754 PRESSURE: 7550 0 0 0 0 0 0 0 0 0 GPRESSURE: 7550 0 0 0 0 0 0 0 0 0 PRESSAVG: 7550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7550 0 0 0 0 0 0 0 0 0 ENERGY: 7550 230.4819 725.4069 316.2508 43.5269 -22795.2236 1572.6963 5.8866 0.0000 4365.8546 -15535.1196 314.6885 -15516.0844 -15517.3876 313.3940 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 232.2057 715.1038 311.2166 31.3288 -22897.6669 1697.8124 7.9796 0.0000 4365.6993 -15536.3207 314.6773 -15517.3447 -15517.6272 313.2572 PRESSURE: 7650 0 0 0 0 0 0 0 0 0 GPRESSURE: 7650 0 0 0 0 0 0 0 0 0 PRESSAVG: 7650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7650 0 0 0 0 0 0 0 0 0 ENERGY: 7650 219.6615 765.5754 319.8658 38.6607 -22863.7059 1627.8282 8.1850 0.0000 4347.0648 -15536.8643 313.3342 -15518.3917 -15517.1856 312.2865 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 237.4354 734.8870 307.8343 53.0770 -22880.6454 1632.8488 7.9815 0.0000 4369.1631 -15537.4183 314.9270 -15519.1950 -15517.0898 313.8378 PRESSURE: 7750 0 0 0 0 0 0 0 0 0 GPRESSURE: 7750 0 0 0 0 0 0 0 0 0 PRESSAVG: 7750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7750 0 0 0 0 0 0 0 0 0 ENERGY: 7750 231.0842 753.1299 313.3985 41.9696 -22906.1505 1681.6787 6.5877 0.0000 4342.9289 -15535.3727 313.0361 -15516.5164 -15517.0554 312.7039 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 254.9746 731.3499 313.4538 35.9727 -22839.4567 1585.4890 3.7679 0.0000 4379.3023 -15535.1464 315.6578 -15516.2056 -15517.0532 314.3879 PRESSURE: 7850 0 0 0 0 0 0 0 0 0 GPRESSURE: 7850 0 0 0 0 0 0 0 0 0 PRESSAVG: 7850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7850 0 0 0 0 0 0 0 0 0 ENERGY: 7850 212.7819 744.5648 302.3379 37.1835 -22756.6854 1562.7174 5.7208 0.0000 4354.0927 -15537.2866 313.8407 -15519.0948 -15517.5098 313.1003 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 247.4033 725.4854 318.2082 50.6468 -22780.2655 1601.9121 5.1323 0.0000 4296.4477 -15535.0296 309.6857 -15515.9555 -15517.2515 312.4056 PRESSURE: 7950 0 0 0 0 0 0 0 0 0 GPRESSURE: 7950 0 0 0 0 0 0 0 0 0 PRESSAVG: 7950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7950 0 0 0 0 0 0 0 0 0 ENERGY: 7950 236.8707 734.8946 313.7166 48.0350 -22774.6260 1578.5548 3.8649 0.0000 4322.9682 -15535.7211 311.5973 -15517.0865 -15517.3974 312.0326 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 1128.12, 0.141355/step Wall: 1129.96, 0.141365/step, 19.3198 hours remaining, 21604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8000 247.5700 759.1659 310.0402 45.5702 -22883.9758 1617.9044 5.0033 0.0000 4362.8508 -15535.8711 314.4720 -15517.3683 -15517.1863 313.7554 PRESSURE: 8050 0 0 0 0 0 0 0 0 0 GPRESSURE: 8050 0 0 0 0 0 0 0 0 0 PRESSAVG: 8050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8050 0 0 0 0 0 0 0 0 0 ENERGY: 8050 261.9710 744.3937 307.7213 38.2056 -22910.0351 1651.9087 5.9751 0.0000 4365.4841 -15534.3756 314.6618 -15515.3298 -15517.1086 315.7011 PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 233.1474 740.0135 323.8786 47.0607 -22844.0298 1628.5430 6.4204 0.0000 4329.7166 -15535.2497 312.0837 -15516.6489 -15517.2209 313.9076 PRESSURE: 8150 0 0 0 0 0 0 0 0 0 GPRESSURE: 8150 0 0 0 0 0 0 0 0 0 PRESSAVG: 8150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8150 0 0 0 0 0 0 0 0 0 ENERGY: 8150 221.8368 741.0552 315.9870 44.1851 -22890.9498 1683.8980 5.5325 0.0000 4342.2347 -15536.2205 312.9860 -15517.5726 -15517.3710 312.7136 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 225.9333 703.3471 297.8185 38.6871 -22946.6078 1655.8858 5.7727 0.0000 4482.1731 -15536.9901 323.0727 -15518.2862 -15517.8946 314.7221 PRESSURE: 8250 0 0 0 0 0 0 0 0 0 GPRESSURE: 8250 0 0 0 0 0 0 0 0 0 PRESSAVG: 8250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8250 0 0 0 0 0 0 0 0 0 ENERGY: 8250 253.6256 766.8116 313.3269 52.1988 -23006.5456 1704.0313 1.7067 0.0000 4379.0050 -15535.8397 315.6364 -15516.7387 -15517.4370 317.3500 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 250.7219 733.9308 302.3641 37.5417 -22809.0564 1581.7138 3.3778 0.0000 4362.9503 -15536.4560 314.4792 -15517.9506 -15516.7701 315.1984 PRESSURE: 8350 0 0 0 0 0 0 0 0 0 GPRESSURE: 8350 0 0 0 0 0 0 0 0 0 PRESSAVG: 8350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8350 0 0 0 0 0 0 0 0 0 ENERGY: 8350 242.1645 737.8668 319.1180 39.5039 -22828.7482 1607.1735 1.9234 0.0000 4345.2082 -15535.7900 313.2004 -15516.8751 -15517.5757 314.1855 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 230.6830 693.9046 320.8626 41.2561 -22983.3865 1769.7350 2.3818 0.0000 4388.2605 -15536.3029 316.3035 -15517.3747 -15517.3458 314.1233 PRESSURE: 8450 0 0 0 0 0 0 0 0 0 GPRESSURE: 8450 0 0 0 0 0 0 0 0 0 PRESSAVG: 8450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8450 0 0 0 0 0 0 0 0 0 ENERGY: 8450 250.4710 729.8436 309.6655 44.8028 -22857.8859 1652.0044 0.8024 0.0000 4335.2858 -15535.0104 312.4851 -15515.6224 -15517.0338 315.7606 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 TIMING: 8500 CPU: 1199.06, 0.141888/step Wall: 1201.24, 0.142561/step, 19.4636 hours remaining, 21604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 8500 251.1283 705.1869 314.0395 35.7503 -22821.3699 1626.1865 4.5771 0.0000 4347.3507 -15537.1506 313.3548 -15518.8723 -15516.5804 313.1382 PRESSURE: 8550 0 0 0 0 0 0 0 0 0 GPRESSURE: 8550 0 0 0 0 0 0 0 0 0 PRESSAVG: 8550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8550 0 0 0 0 0 0 0 0 0 ENERGY: 8550 242.5592 741.6714 309.9612 45.9902 -22829.8603 1626.7734 2.0036 0.0000 4324.6584 -15536.2429 311.7191 -15517.6871 -15517.1527 312.3473 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 245.6531 727.1257 303.1442 38.0648 -22893.9219 1748.9982 4.1777 0.0000 4291.4828 -15535.2753 309.3279 -15516.3414 -15517.2512 311.8568 PRESSURE: 8650 0 0 0 0 0 0 0 0 0 GPRESSURE: 8650 0 0 0 0 0 0 0 0 0 PRESSAVG: 8650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8650 0 0 0 0 0 0 0 0 0 ENERGY: 8650 232.4716 727.1010 317.4863 41.4371 -22880.1175 1653.0589 9.7167 0.0000 4360.4672 -15538.3787 314.3002 -15520.3277 -15517.6598 312.4862 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 234.4925 766.9254 309.5168 48.5442 -22798.7464 1606.8045 7.6597 0.0000 4290.0801 -15534.7232 309.2267 -15515.6747 -15516.7318 311.3262 PRESSURE: 8750 0 0 0 0 0 0 0 0 0 GPRESSURE: 8750 0 0 0 0 0 0 0 0 0 PRESSAVG: 8750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8750 0 0 0 0 0 0 0 0 0 ENERGY: 8750 260.8786 706.1260 304.5478 39.6306 -22860.5723 1679.3317 6.2998 0.0000 4329.1669 -15534.5910 312.0441 -15515.2720 -15516.9939 312.6696 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 244.5538 731.2033 322.3199 43.6671 -22790.4973 1629.8486 3.5329 0.0000 4280.2307 -15535.1411 308.5168 -15516.1372 -15516.8037 313.1781 PRESSURE: 8850 0 0 0 0 0 0 0 0 0 GPRESSURE: 8850 0 0 0 0 0 0 0 0 0 PRESSAVG: 8850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8850 0 0 0 0 0 0 0 0 0 ENERGY: 8850 220.9983 726.5538 316.5074 53.7694 -22861.0036 1623.3754 4.1427 0.0000 4378.9524 -15536.7042 315.6326 -15518.2425 -15517.0855 311.6453 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 228.8590 687.5112 321.7341 48.4186 -22673.8936 1523.3950 8.6503 0.0000 4319.3263 -15535.9993 311.3348 -15517.4672 -15516.9605 312.3211 PRESSURE: 8950 0 0 0 0 0 0 0 0 0 GPRESSURE: 8950 0 0 0 0 0 0 0 0 0 PRESSAVG: 8950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8950 0 0 0 0 0 0 0 0 0 ENERGY: 8950 233.8436 723.5160 317.0597 47.9160 -22888.8355 1704.0937 3.0499 0.0000 4323.5063 -15535.8503 311.6361 -15516.8636 -15517.5142 312.0279 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 1269.5, 0.140869/step Wall: 1271.68, 0.140879/step, 19.2144 hours remaining, 21604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9000 240.2032 719.4796 318.7270 50.1937 -22748.9843 1618.0420 5.3905 0.0000 4262.4823 -15534.4660 307.2375 -15515.1840 -15516.8551 312.9502 PRESSURE: 9050 0 0 0 0 0 0 0 0 0 GPRESSURE: 9050 0 0 0 0 0 0 0 0 0 PRESSAVG: 9050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9050 0 0 0 0 0 0 0 0 0 ENERGY: 9050 272.6570 727.0218 311.3748 36.0414 -22759.3167 1572.2408 2.2998 0.0000 4301.1379 -15536.5431 310.0238 -15518.0502 -15516.9873 313.4383 PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 256.4977 702.8137 303.9508 49.1180 -22853.1684 1610.8886 2.3556 0.0000 4391.8755 -15535.6685 316.5641 -15516.5518 -15517.1641 312.9693 PRESSURE: 9150 0 0 0 0 0 0 0 0 0 GPRESSURE: 9150 0 0 0 0 0 0 0 0 0 PRESSAVG: 9150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9150 0 0 0 0 0 0 0 0 0 ENERGY: 9150 244.7819 753.0495 328.2617 43.2730 -22894.6982 1655.3443 5.8775 0.0000 4329.1032 -15535.0071 312.0395 -15515.9062 -15517.0190 315.3593 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 226.7133 743.2200 312.9868 43.0693 -22963.1671 1677.2764 4.0772 0.0000 4419.4462 -15536.3780 318.5514 -15517.6684 -15517.0585 315.2399 PRESSURE: 9250 0 0 0 0 0 0 0 0 0 GPRESSURE: 9250 0 0 0 0 0 0 0 0 0 PRESSAVG: 9250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9250 0 0 0 0 0 0 0 0 0 ENERGY: 9250 235.5799 721.7030 308.7794 43.5466 -22754.7481 1574.9217 1.9231 0.0000 4331.9210 -15536.3734 312.2426 -15517.6859 -15517.3828 315.0823 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 226.1844 685.0233 306.8088 40.8460 -22835.5272 1599.2415 5.0351 0.0000 4435.0050 -15537.3830 319.6729 -15519.1745 -15517.2409 313.6264 PRESSURE: 9350 0 0 0 0 0 0 0 0 0 GPRESSURE: 9350 0 0 0 0 0 0 0 0 0 PRESSAVG: 9350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9350 0 0 0 0 0 0 0 0 0 ENERGY: 9350 255.1973 708.2897 310.3990 41.5597 -22890.3395 1627.3976 2.9118 0.0000 4408.8677 -15535.7167 317.7889 -15516.8513 -15517.5546 317.4630 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 227.5912 752.3057 331.2734 44.5068 -22853.0913 1607.4337 2.2856 0.0000 4351.5887 -15536.1063 313.6602 -15517.5157 -15517.2072 314.8717 PRESSURE: 9450 0 0 0 0 0 0 0 0 0 GPRESSURE: 9450 0 0 0 0 0 0 0 0 0 PRESSAVG: 9450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9450 0 0 0 0 0 0 0 0 0 ENERGY: 9450 247.5021 750.8672 292.0689 36.3845 -22834.4974 1637.0892 2.5314 0.0000 4332.2766 -15535.7774 312.2682 -15516.9580 -15517.2480 315.7400 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 TIMING: 9500 CPU: 1340.52, 0.14204/step Wall: 1342.7, 0.142031/step, 19.3517 hours remaining, 21604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 9500 258.1656 730.4461 318.6112 45.3408 -22858.6145 1631.6873 1.4251 0.0000 4337.5021 -15535.4363 312.6449 -15516.4788 -15516.9042 314.7907 PRESSURE: 9550 0 0 0 0 0 0 0 0 0 GPRESSURE: 9550 0 0 0 0 0 0 0 0 0 PRESSAVG: 9550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9550 0 0 0 0 0 0 0 0 0 ENERGY: 9550 248.2726 737.0569 314.2762 44.1330 -22854.2494 1624.6767 1.9195 0.0000 4347.9205 -15535.9939 313.3958 -15516.9481 -15517.6847 316.2033 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 243.9225 731.0518 304.5991 40.9425 -22738.0968 1576.0840 7.5234 0.0000 4298.0366 -15535.9368 309.8002 -15516.9872 -15517.0082 313.7811 PRESSURE: 9650 0 0 0 0 0 0 0 0 0 GPRESSURE: 9650 0 0 0 0 0 0 0 0 0 PRESSAVG: 9650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9650 0 0 0 0 0 0 0 0 0 ENERGY: 9650 253.0182 752.1571 304.0443 43.1555 -22914.2521 1607.3079 3.2602 0.0000 4415.2797 -15536.0292 318.2511 -15517.2911 -15516.8416 314.3964 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 241.7090 719.9593 310.6287 43.3041 -22750.9887 1598.6593 3.8949 0.0000 4297.9365 -15534.8969 309.7930 -15515.8519 -15516.7385 312.9383 PRESSURE: 9750 0 0 0 0 0 0 0 0 0 GPRESSURE: 9750 0 0 0 0 0 0 0 0 0 PRESSAVG: 9750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9750 0 0 0 0 0 0 0 0 0 ENERGY: 9750 264.3810 756.4921 311.0367 45.0445 -22796.4975 1627.2680 5.9714 0.0000 4251.8875 -15534.4163 306.4738 -15515.2611 -15517.1448 309.6588 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 246.1883 724.2717 304.9579 35.7702 -22859.6982 1596.3665 5.3257 0.0000 4409.7931 -15537.0249 317.8556 -15518.4817 -15517.8132 312.5231 PRESSURE: 9850 0 0 0 0 0 0 0 0 0 GPRESSURE: 9850 0 0 0 0 0 0 0 0 0 PRESSAVG: 9850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9850 0 0 0 0 0 0 0 0 0 ENERGY: 9850 244.2888 747.1291 317.6688 44.5471 -22869.8901 1610.8793 7.4477 0.0000 4362.2995 -15535.6296 314.4323 -15517.0528 -15516.8151 312.8461 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 241.2699 736.1296 316.6668 41.3718 -22915.0500 1679.0186 2.0189 0.0000 4362.4773 -15536.0969 314.4451 -15517.5386 -15517.5766 313.7074 PRESSURE: 9950 0 0 0 0 0 0 0 0 0 GPRESSURE: 9950 0 0 0 0 0 0 0 0 0 PRESSAVG: 9950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9950 0 0 0 0 0 0 0 0 0 ENERGY: 9950 211.7610 773.0026 302.1074 42.5046 -22744.2502 1584.9783 4.9575 0.0000 4288.5232 -15536.4156 309.1145 -15518.1478 -15516.9938 313.3416 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 1411.22, 0.141399/step Wall: 1413.39, 0.141388/step, 19.2445 hours remaining, 21684 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10000 233.7227 718.8667 305.3193 47.0709 -22934.9479 1722.7321 8.3569 0.0000 4362.1846 -15536.6948 314.4240 -15518.3721 -15517.4665 313.2715 PRESSURE: 10050 0 0 0 0 0 0 0 0 0 GPRESSURE: 10050 0 0 0 0 0 0 0 0 0 PRESSAVG: 10050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10050 0 0 0 0 0 0 0 0 0 ENERGY: 10050 241.8431 758.3303 310.8086 39.0383 -22955.9408 1717.3950 3.7567 0.0000 4349.1784 -15535.5904 313.4865 -15516.3289 -15517.5484 313.0616 PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 247.0599 742.1950 318.4938 40.9382 -22936.5967 1668.7391 2.1866 0.0000 4381.2463 -15535.7379 315.7980 -15516.8840 -15516.8637 316.0859 PRESSURE: 10150 0 0 0 0 0 0 0 0 0 GPRESSURE: 10150 0 0 0 0 0 0 0 0 0 PRESSAVG: 10150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10150 0 0 0 0 0 0 0 0 0 ENERGY: 10150 253.4625 742.6391 301.6237 48.3522 -22773.8989 1557.9408 5.2825 0.0000 4329.1977 -15535.4003 312.0463 -15516.5294 -15517.3704 313.5650 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 242.5723 749.2856 308.2321 42.6483 -22779.1299 1530.9334 2.6182 0.0000 4367.9851 -15534.8549 314.8421 -15515.8947 -15516.6589 314.3394 PRESSURE: 10250 0 0 0 0 0 0 0 0 0 GPRESSURE: 10250 0 0 0 0 0 0 0 0 0 PRESSAVG: 10250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10250 0 0 0 0 0 0 0 0 0 ENERGY: 10250 234.6432 781.7182 307.2068 42.8578 -22859.5216 1595.5849 1.9981 0.0000 4360.8242 -15534.6884 314.3259 -15515.5390 -15517.1158 313.6976 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 246.8639 732.1214 314.9172 40.2000 -22947.1980 1671.4422 0.8974 0.0000 4404.8243 -15535.9315 317.4974 -15517.4152 -15516.8705 317.1350 PRESSURE: 10350 0 0 0 0 0 0 0 0 0 GPRESSURE: 10350 0 0 0 0 0 0 0 0 0 PRESSAVG: 10350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10350 0 0 0 0 0 0 0 0 0 ENERGY: 10350 247.9337 737.2110 292.3198 40.7863 -22672.1349 1470.0719 1.9618 0.0000 4346.1481 -15535.7023 313.2681 -15517.2428 -15517.0267 315.3730 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 242.8855 721.3228 310.6752 40.7591 -22865.9750 1662.4237 4.1545 0.0000 4347.0143 -15536.7398 313.3305 -15518.4022 -15517.2985 313.7605 PRESSURE: 10450 0 0 0 0 0 0 0 0 0 GPRESSURE: 10450 0 0 0 0 0 0 0 0 0 PRESSAVG: 10450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10450 0 0 0 0 0 0 0 0 0 ENERGY: 10450 237.7451 752.7614 297.7443 43.0930 -22827.7043 1564.6785 4.4876 0.0000 4392.2768 -15534.9176 316.5930 -15516.1035 -15516.5227 314.0858 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 TIMING: 10500 CPU: 1481.84, 0.141243/step Wall: 1484.33, 0.141889/step, 19.293 hours remaining, 21684 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 10500 254.0979 755.2557 308.9238 43.5161 -22858.4723 1632.6494 1.7628 0.0000 4326.8492 -15535.4173 311.8770 -15516.6168 -15517.0626 315.7116 PRESSURE: 10550 0 0 0 0 0 0 0 0 0 GPRESSURE: 10550 0 0 0 0 0 0 0 0 0 PRESSAVG: 10550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10550 0 0 0 0 0 0 0 0 0 ENERGY: 10550 246.1932 751.2560 319.6555 40.2075 -22887.0349 1617.6086 4.8219 0.0000 4372.3827 -15534.9094 315.1591 -15515.6681 -15517.3873 312.5941 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 250.7765 741.0096 304.7022 47.4025 -22944.6290 1690.1724 5.8105 0.0000 4369.3787 -15535.3766 314.9425 -15516.2268 -15517.1566 315.1999 PRESSURE: 10650 0 0 0 0 0 0 0 0 0 GPRESSURE: 10650 0 0 0 0 0 0 0 0 0 PRESSAVG: 10650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10650 0 0 0 0 0 0 0 0 0 ENERGY: 10650 251.4475 725.4009 310.9413 38.2792 -22787.1518 1583.9314 8.8725 0.0000 4332.2281 -15536.0508 312.2648 -15517.5395 -15516.6029 313.6219 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 239.8109 693.6230 297.1827 50.2176 -22650.0589 1465.1393 1.7935 0.0000 4366.0709 -15536.2212 314.7041 -15517.7399 -15516.7993 312.5739 PRESSURE: 10750 0 0 0 0 0 0 0 0 0 GPRESSURE: 10750 0 0 0 0 0 0 0 0 0 PRESSAVG: 10750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10750 0 0 0 0 0 0 0 0 0 ENERGY: 10750 263.0138 742.4788 312.1141 52.2555 -22880.6975 1657.0980 5.6205 0.0000 4313.5137 -15534.6030 310.9158 -15515.4949 -15516.9477 311.3439 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 252.6451 753.6586 309.6915 42.5456 -22803.5790 1598.7894 7.1935 0.0000 4304.1094 -15534.9459 310.2380 -15516.0181 -15516.5695 314.0019 PRESSURE: 10850 0 0 0 0 0 0 0 0 0 GPRESSURE: 10850 0 0 0 0 0 0 0 0 0 PRESSAVG: 10850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10850 0 0 0 0 0 0 0 0 0 ENERGY: 10850 218.6681 731.5814 304.0231 38.5910 -22862.8795 1619.0625 4.0465 0.0000 4409.4606 -15537.4463 317.8316 -15519.1283 -15517.6644 312.3725 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 231.8339 743.9771 316.6190 48.6481 -22845.3380 1619.1319 2.5476 0.0000 4347.1250 -15535.4554 313.3385 -15516.6125 -15517.1619 312.7451 PRESSURE: 10950 0 0 0 0 0 0 0 0 0 GPRESSURE: 10950 0 0 0 0 0 0 0 0 0 PRESSAVG: 10950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10950 0 0 0 0 0 0 0 0 0 ENERGY: 10950 264.7181 730.7149 316.5092 37.6911 -23025.4747 1715.5990 2.0808 0.0000 4423.4265 -15534.7352 318.8383 -15515.5775 -15517.1315 316.8409 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 1552.25, 0.140825/step Wall: 1554.74, 0.140814/step, 19.1273 hours remaining, 21728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11000 260.8635 743.9829 317.6076 48.7342 -22991.8073 1677.4249 1.8268 0.0000 4406.5968 -15534.7706 317.6252 -15515.6000 -15516.8858 318.6752 PRESSURE: 11050 0 0 0 0 0 0 0 0 0 GPRESSURE: 11050 0 0 0 0 0 0 0 0 0 PRESSAVG: 11050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11050 0 0 0 0 0 0 0 0 0 ENERGY: 11050 254.9007 732.7362 317.3029 43.2990 -22911.2198 1631.6575 2.8037 0.0000 4392.2689 -15536.2510 316.5925 -15517.6839 -15516.8653 315.6083 PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 231.9249 736.8780 304.7732 40.0242 -22825.7867 1614.5728 4.2610 0.0000 4357.7081 -15535.6445 314.1013 -15516.8559 -15517.0015 314.7570 PRESSURE: 11150 0 0 0 0 0 0 0 0 0 GPRESSURE: 11150 0 0 0 0 0 0 0 0 0 PRESSAVG: 11150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11150 0 0 0 0 0 0 0 0 0 ENERGY: 11150 240.4114 751.7180 295.5083 43.4989 -22836.1948 1608.5102 1.5084 0.0000 4360.1707 -15534.8689 314.2788 -15515.6951 -15517.2722 313.5682 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 256.7978 718.4767 297.4757 41.1269 -22893.2063 1662.7650 3.2406 0.0000 4376.9090 -15536.4145 315.4853 -15517.7303 -15516.8202 313.9647 PRESSURE: 11250 0 0 0 0 0 0 0 0 0 GPRESSURE: 11250 0 0 0 0 0 0 0 0 0 PRESSAVG: 11250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11250 0 0 0 0 0 0 0 0 0 ENERGY: 11250 253.9838 714.4702 314.2029 38.8995 -22814.5579 1620.4800 4.9950 0.0000 4331.2396 -15536.2868 312.1935 -15517.6726 -15516.9846 313.1823 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 228.1554 723.4337 310.9620 45.5714 -22882.6180 1629.0754 4.1392 0.0000 4404.8001 -15536.4809 317.4957 -15518.0068 -15516.9910 314.2101 PRESSURE: 11350 0 0 0 0 0 0 0 0 0 GPRESSURE: 11350 0 0 0 0 0 0 0 0 0 PRESSAVG: 11350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11350 0 0 0 0 0 0 0 0 0 ENERGY: 11350 249.7713 741.1069 310.7577 36.1805 -22872.9482 1613.9319 9.0957 0.0000 4376.3059 -15535.7982 315.4419 -15517.1096 -15516.6213 316.3143 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 257.2544 745.3724 320.5705 52.4453 -22998.7291 1722.7442 2.8805 0.0000 4363.2819 -15534.1799 314.5031 -15514.7398 -15517.0834 314.3642 PRESSURE: 11450 0 0 0 0 0 0 0 0 0 GPRESSURE: 11450 0 0 0 0 0 0 0 0 0 PRESSAVG: 11450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11450 0 0 0 0 0 0 0 0 0 ENERGY: 11450 247.4971 744.5949 303.1145 41.1082 -22709.9892 1514.2183 3.6379 0.0000 4320.2050 -15535.6133 311.3981 -15517.0222 -15516.9522 315.3868 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 TIMING: 11500 CPU: 1622.99, 0.141486/step Wall: 1625.49, 0.141499/step, 19.2006 hours remaining, 21728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 11500 212.5015 710.6740 325.5693 45.4487 -22733.9196 1519.6101 3.2483 0.0000 4380.6079 -15536.2598 315.7519 -15517.8011 -15517.7178 311.4886 PRESSURE: 11550 0 0 0 0 0 0 0 0 0 GPRESSURE: 11550 0 0 0 0 0 0 0 0 0 PRESSAVG: 11550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11550 0 0 0 0 0 0 0 0 0 ENERGY: 11550 260.1306 705.7399 311.8897 40.7337 -22913.7618 1724.0678 6.2709 0.0000 4328.6193 -15536.3097 312.0046 -15517.6608 -15517.0453 315.2835 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 214.3066 728.8347 295.3096 43.3988 -22860.3749 1649.0284 1.3908 0.0000 4391.9985 -15536.1074 316.5730 -15517.2659 -15517.1862 315.2448 PRESSURE: 11650 0 0 0 0 0 0 0 0 0 GPRESSURE: 11650 0 0 0 0 0 0 0 0 0 PRESSAVG: 11650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11650 0 0 0 0 0 0 0 0 0 ENERGY: 11650 241.8334 708.5771 323.2920 40.9606 -22846.5719 1633.6553 7.6581 0.0000 4354.9984 -15535.5971 313.9060 -15516.7229 -15516.8576 312.8230 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 230.3151 731.5015 322.8312 44.9343 -22876.6253 1673.8364 7.6074 0.0000 4329.8870 -15535.7123 312.0960 -15516.7638 -15517.1078 313.0796 PRESSURE: 11750 0 0 0 0 0 0 0 0 0 GPRESSURE: 11750 0 0 0 0 0 0 0 0 0 PRESSAVG: 11750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11750 0 0 0 0 0 0 0 0 0 ENERGY: 11750 253.4459 732.1210 310.7725 43.0964 -22861.1147 1575.3021 5.3635 0.0000 4405.4873 -15535.5260 317.5452 -15516.7092 -15516.8966 314.3782 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 243.7650 726.2516 326.0682 49.0711 -22832.9963 1586.7825 3.9758 0.0000 4362.6931 -15534.3888 314.4607 -15514.9760 -15517.1822 314.9470 PRESSURE: 11850 0 0 0 0 0 0 0 0 0 GPRESSURE: 11850 0 0 0 0 0 0 0 0 0 PRESSAVG: 11850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11850 0 0 0 0 0 0 0 0 0 ENERGY: 11850 240.9860 692.5314 318.7957 43.7130 -22755.5966 1537.7854 4.4872 0.0000 4380.0127 -15537.2851 315.7090 -15519.3354 -15516.7336 314.2107 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 242.2434 720.9325 307.9032 49.7091 -22747.6647 1569.5895 2.1351 0.0000 4320.3965 -15534.7555 311.4119 -15515.8231 -15517.3416 313.9628 PRESSURE: 11950 0 0 0 0 0 0 0 0 0 GPRESSURE: 11950 0 0 0 0 0 0 0 0 0 PRESSAVG: 11950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11950 0 0 0 0 0 0 0 0 0 ENERGY: 11950 244.2005 735.5300 338.5384 40.0235 -22695.8304 1522.8887 2.3039 0.0000 4277.1901 -15535.1553 308.2976 -15516.6113 -15516.9827 311.3905 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 1693.4, 0.140807/step Wall: 1695.89, 0.140798/step, 19.086 hours remaining, 21728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12000 264.0183 705.6376 319.6823 43.9603 -22938.2786 1683.7416 2.4916 0.0000 4380.9439 -15537.8029 315.7762 -15519.9124 -15517.4804 313.9468 PRESSURE: 12050 0 0 0 0 0 0 0 0 0 GPRESSURE: 12050 0 0 0 0 0 0 0 0 0 PRESSAVG: 12050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12050 0 0 0 0 0 0 0 0 0 ENERGY: 12050 238.1271 747.7622 323.4198 46.1190 -22852.1657 1694.0505 5.9970 0.0000 4262.3572 -15534.3329 307.2285 -15515.5282 -15516.9455 314.0939 PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 232.6968 718.1041 303.6336 51.6122 -22863.8864 1621.7004 7.3760 0.0000 4392.1194 -15536.6439 316.5817 -15518.4095 -15517.5113 314.8910 PRESSURE: 12150 0 0 0 0 0 0 0 0 0 GPRESSURE: 12150 0 0 0 0 0 0 0 0 0 PRESSAVG: 12150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12150 0 0 0 0 0 0 0 0 0 ENERGY: 12150 254.9030 698.6969 317.8891 43.4979 -22978.7354 1711.1546 3.2594 0.0000 4413.6159 -15535.7186 318.1311 -15517.1257 -15517.4905 316.1424 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 226.7014 694.8414 307.5947 44.2870 -22694.6810 1551.8005 4.3291 0.0000 4328.6866 -15536.4401 312.0095 -15518.2389 -15517.2739 314.8390 PRESSURE: 12250 0 0 0 0 0 0 0 0 0 GPRESSURE: 12250 0 0 0 0 0 0 0 0 0 PRESSAVG: 12250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12250 0 0 0 0 0 0 0 0 0 ENERGY: 12250 234.7000 715.2118 321.9929 41.7333 -22860.2170 1650.8991 5.6819 0.0000 4354.9227 -15535.0753 313.9006 -15516.4200 -15517.0399 312.4331 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 248.7016 748.5078 312.0527 38.0622 -22825.0036 1611.5495 5.9299 0.0000 4325.2764 -15534.9234 311.7637 -15516.6839 -15516.8978 314.4484 PRESSURE: 12350 0 0 0 0 0 0 0 0 0 GPRESSURE: 12350 0 0 0 0 0 0 0 0 0 PRESSAVG: 12350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12350 0 0 0 0 0 0 0 0 0 ENERGY: 12350 256.7978 706.5211 308.0185 46.9955 -22865.5384 1633.1809 3.3801 0.0000 4375.9664 -15534.6781 315.4174 -15516.0742 -15517.2699 315.4990 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 232.1126 726.1558 293.7169 40.0288 -22825.1825 1582.9119 5.2360 0.0000 4409.7096 -15535.3108 317.8496 -15516.7303 -15517.4657 315.4049 PRESSURE: 12450 0 0 0 0 0 0 0 0 0 GPRESSURE: 12450 0 0 0 0 0 0 0 0 0 PRESSAVG: 12450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12450 0 0 0 0 0 0 0 0 0 ENERGY: 12450 220.8005 715.8346 301.0546 40.3877 -22798.6986 1607.4226 3.2941 0.0000 4372.5917 -15537.3128 315.1741 -15519.6371 -15517.2467 313.4669 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 TIMING: 12500 CPU: 1763.93, 0.141069/step Wall: 1766.75, 0.141714/step, 19.1905 hours remaining, 21728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 12500 227.7992 721.4987 311.0857 30.3447 -22894.1517 1658.5876 2.6916 0.0000 4406.6046 -15535.5398 317.6258 -15516.8632 -15517.4343 315.1305 PRESSURE: 12550 0 0 0 0 0 0 0 0 0 GPRESSURE: 12550 0 0 0 0 0 0 0 0 0 PRESSAVG: 12550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12550 0 0 0 0 0 0 0 0 0 ENERGY: 12550 221.2087 716.5498 294.9586 43.4859 -22768.3870 1629.6347 3.6871 0.0000 4324.1296 -15534.7327 311.6810 -15516.1224 -15516.3317 316.2601 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 223.3080 739.3336 304.9252 36.9834 -22762.9810 1643.2602 2.5798 0.0000 4278.0227 -15534.5681 308.3576 -15515.6413 -15517.1986 313.6162 PRESSURE: 12650 0 0 0 0 0 0 0 0 0 GPRESSURE: 12650 0 0 0 0 0 0 0 0 0 PRESSAVG: 12650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12650 0 0 0 0 0 0 0 0 0 ENERGY: 12650 217.2383 747.1539 303.0665 37.0965 -22741.6918 1565.2716 4.5461 0.0000 4332.1452 -15535.1736 312.2588 -15516.7535 -15516.5223 312.9945 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 243.2879 754.2709 295.9373 41.9352 -22714.5146 1521.0666 3.3051 0.0000 4319.3810 -15535.3305 311.3387 -15516.6351 -15517.5477 313.0687 PRESSURE: 12750 0 0 0 0 0 0 0 0 0 GPRESSURE: 12750 0 0 0 0 0 0 0 0 0 PRESSAVG: 12750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12750 0 0 0 0 0 0 0 0 0 ENERGY: 12750 253.6794 715.5179 312.0828 45.0910 -22780.1612 1583.0814 2.3948 0.0000 4333.2579 -15535.0559 312.3390 -15516.3820 -15516.8490 313.1191 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 206.8142 700.4999 299.8379 45.9426 -22776.1264 1618.2273 6.0893 0.0000 4362.0518 -15536.6634 314.4144 -15518.3660 -15517.0408 314.6463 PRESSURE: 12850 0 0 0 0 0 0 0 0 0 GPRESSURE: 12850 0 0 0 0 0 0 0 0 0 PRESSAVG: 12850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12850 0 0 0 0 0 0 0 0 0 ENERGY: 12850 239.3618 735.0601 318.7903 44.3987 -22767.3619 1581.1410 4.1193 0.0000 4310.1877 -15534.3030 310.6761 -15515.1697 -15516.5931 311.8507 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 230.8113 694.3054 319.2893 36.7861 -22929.6956 1661.2845 3.7911 0.0000 4446.2276 -15537.2001 320.4818 -15519.0071 -15516.9386 314.0849 PRESSURE: 12950 0 0 0 0 0 0 0 0 0 GPRESSURE: 12950 0 0 0 0 0 0 0 0 0 PRESSAVG: 12950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12950 0 0 0 0 0 0 0 0 0 ENERGY: 12950 219.4936 764.3238 301.9716 40.0764 -22728.4114 1559.4928 2.7311 0.0000 4306.4021 -15533.9199 310.4032 -15514.8753 -15516.6964 314.5624 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 1834.55, 0.141245/step Wall: 1837.37, 0.141236/step, 19.106 hours remaining, 21728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13000 237.4363 724.1322 315.8285 39.7569 -22791.7374 1587.9144 0.5991 0.0000 4351.1354 -15534.9346 313.6276 -15516.2154 -15516.8748 313.1088 PRESSURE: 13050 0 0 0 0 0 0 0 0 0 GPRESSURE: 13050 0 0 0 0 0 0 0 0 0 PRESSAVG: 13050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13050 0 0 0 0 0 0 0 0 0 ENERGY: 13050 218.7561 703.3804 311.7613 52.1205 -22847.6396 1684.7594 3.2068 0.0000 4337.8315 -15535.8236 312.6686 -15517.4788 -15517.4048 312.8013 PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 235.4216 702.6020 321.7523 46.4649 -22809.8041 1642.1811 4.4587 0.0000 4321.4705 -15535.4529 311.4893 -15517.1429 -15516.8582 313.0971 PRESSURE: 13150 0 0 0 0 0 0 0 0 0 GPRESSURE: 13150 0 0 0 0 0 0 0 0 0 PRESSAVG: 13150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13150 0 0 0 0 0 0 0 0 0 ENERGY: 13150 225.8925 707.8769 324.8462 43.3914 -22781.6791 1599.0546 6.5316 0.0000 4339.1708 -15534.9151 312.7652 -15516.4051 -15516.7530 315.4477 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 244.3451 723.0735 322.2880 37.7445 -22818.9662 1592.5595 3.3944 0.0000 4360.1438 -15535.4174 314.2769 -15516.9855 -15517.0533 313.4077 PRESSURE: 13250 0 0 0 0 0 0 0 0 0 GPRESSURE: 13250 0 0 0 0 0 0 0 0 0 PRESSAVG: 13250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13250 0 0 0 0 0 0 0 0 0 ENERGY: 13250 238.6053 730.4350 328.6927 49.6079 -22831.6490 1646.1879 4.9538 0.0000 4298.5767 -15534.5898 309.8392 -15516.0092 -15516.8940 310.9161 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 251.3329 676.7389 302.0043 40.3077 -22829.2754 1635.1484 5.2856 0.0000 4383.3968 -15535.0608 315.9530 -15516.4543 -15517.0868 312.8809 PRESSURE: 13350 0 0 0 0 0 0 0 0 0 GPRESSURE: 13350 0 0 0 0 0 0 0 0 0 PRESSAVG: 13350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13350 0 0 0 0 0 0 0 0 0 ENERGY: 13350 240.5340 721.0020 290.3432 43.5760 -22826.3674 1721.3491 8.2516 0.0000 4267.3957 -15533.9158 307.5917 -15514.8688 -15517.1320 312.6372 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 241.5961 674.1079 298.3363 39.6009 -22617.9218 1532.8392 4.7180 0.0000 4290.4209 -15536.3024 309.2513 -15518.1640 -15517.1139 309.8347 PRESSURE: 13450 0 0 0 0 0 0 0 0 0 GPRESSURE: 13450 0 0 0 0 0 0 0 0 0 PRESSAVG: 13450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13450 0 0 0 0 0 0 0 0 0 ENERGY: 13450 236.7507 719.4344 311.5680 43.0882 -22837.3129 1666.6989 2.6957 0.0000 4320.9996 -15536.0774 311.4554 -15517.8625 -15517.2944 311.4664 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 TIMING: 13500 CPU: 1904.94, 0.140769/step Wall: 1907.74, 0.140757/step, 19.0218 hours remaining, 21788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 13500 225.9838 695.8159 305.3241 46.2194 -22805.2563 1616.3287 4.1000 0.0000 4373.4134 -15538.0711 315.2334 -15520.5186 -15517.3428 312.5546 PRESSURE: 13550 0 0 0 0 0 0 0 0 0 GPRESSURE: 13550 0 0 0 0 0 0 0 0 0 PRESSAVG: 13550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13550 0 0 0 0 0 0 0 0 0 ENERGY: 13550 226.2716 720.4251 297.8831 41.1185 -22715.6695 1625.4709 3.7189 0.0000 4265.7389 -15535.0426 307.4722 -15516.4925 -15517.0968 311.7861 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 235.7269 731.2214 274.2993 37.4189 -22647.9448 1511.7249 3.2288 0.0000 4319.2718 -15535.0527 311.3309 -15516.5121 -15517.1964 309.9171 PRESSURE: 13650 0 0 0 0 0 0 0 0 0 GPRESSURE: 13650 0 0 0 0 0 0 0 0 0 PRESSAVG: 13650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13650 0 0 0 0 0 0 0 0 0 ENERGY: 13650 234.6358 700.6477 305.9208 44.6299 -22730.9203 1553.8204 6.6491 0.0000 4348.1795 -15536.4371 313.4145 -15518.3004 -15517.4749 312.5548 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 233.6976 698.3846 300.8136 39.1016 -22925.1374 1750.6608 5.7556 0.0000 4360.5576 -15536.1659 314.3067 -15517.9333 -15517.2640 312.4762 PRESSURE: 13750 0 0 0 0 0 0 0 0 0 GPRESSURE: 13750 0 0 0 0 0 0 0 0 0 PRESSAVG: 13750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13750 0 0 0 0 0 0 0 0 0 ENERGY: 13750 249.9811 726.0949 316.2441 43.6847 -22819.0556 1577.2076 9.2304 0.0000 4361.7180 -15534.8947 314.3904 -15516.2908 -15516.8124 315.0938 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 242.5629 708.4478 307.7702 41.6157 -22752.2340 1545.2427 5.8959 0.0000 4364.3102 -15536.3885 314.5772 -15518.2879 -15517.2561 311.6277 PRESSURE: 13850 0 0 0 0 0 0 0 0 0 GPRESSURE: 13850 0 0 0 0 0 0 0 0 0 PRESSAVG: 13850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13850 0 0 0 0 0 0 0 0 0 ENERGY: 13850 219.6257 689.9183 297.3308 48.4872 -22737.5597 1562.9892 3.7709 0.0000 4379.3897 -15536.0479 315.6641 -15517.9291 -15517.2012 311.4815 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 232.2508 681.7335 328.5955 52.3416 -22612.1287 1494.3299 10.3180 0.0000 4277.4508 -15535.1087 308.3164 -15516.8233 -15516.9965 312.2142 PRESSURE: 13950 0 0 0 0 0 0 0 0 0 GPRESSURE: 13950 0 0 0 0 0 0 0 0 0 PRESSAVG: 13950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13950 0 0 0 0 0 0 0 0 0 ENERGY: 13950 224.8671 710.5154 311.4289 38.8241 -22838.5691 1617.3667 7.9443 0.0000 4392.2392 -15535.3834 316.5903 -15516.8799 -15517.4601 312.7540 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 1975.63, 0.141377/step Wall: 1978.43, 0.141373/step, 19.0853 hours remaining, 21788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14000 241.7227 707.2785 302.8303 41.2683 -22793.7550 1534.0116 4.7038 0.0000 4425.5049 -15536.4349 318.9881 -15518.2948 -15517.1695 315.4122 PRESSURE: 14050 0 0 0 0 0 0 0 0 0 GPRESSURE: 14050 0 0 0 0 0 0 0 0 0 PRESSAVG: 14050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14050 0 0 0 0 0 0 0 0 0 ENERGY: 14050 237.6071 719.3082 308.4154 36.6049 -22840.8002 1657.5619 4.5344 0.0000 4340.7353 -15536.0331 312.8779 -15517.7576 -15517.4676 315.1150 PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 240.6061 710.7171 305.5651 36.9891 -22926.7001 1692.2032 4.5793 0.0000 4399.3079 -15536.7323 317.0998 -15518.6366 -15517.1841 312.8625 PRESSURE: 14150 0 0 0 0 0 0 0 0 0 GPRESSURE: 14150 0 0 0 0 0 0 0 0 0 PRESSAVG: 14150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14150 0 0 0 0 0 0 0 0 0 ENERGY: 14150 243.4761 714.9665 302.1118 42.1629 -22882.5921 1657.7547 5.1574 0.0000 4382.2625 -15534.7002 315.8712 -15515.9650 -15517.2579 315.7424 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 218.8465 698.1864 305.9759 31.4949 -22804.3250 1659.4120 3.4634 0.0000 4351.3660 -15535.5798 313.6442 -15517.2863 -15516.7050 314.3954 PRESSURE: 14250 0 0 0 0 0 0 0 0 0 GPRESSURE: 14250 0 0 0 0 0 0 0 0 0 PRESSAVG: 14250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14250 0 0 0 0 0 0 0 0 0 ENERGY: 14250 270.3376 707.4027 315.4937 45.6894 -22844.5625 1677.4612 1.5992 0.0000 4293.0914 -15533.4873 309.4438 -15514.3218 -15517.1755 315.4277 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 236.5388 694.6004 312.2210 41.4926 -22729.6355 1505.9278 5.0446 0.0000 4396.8853 -15536.9249 316.9252 -15519.0332 -15517.2223 314.3151 PRESSURE: 14350 0 0 0 0 0 0 0 0 0 GPRESSURE: 14350 0 0 0 0 0 0 0 0 0 PRESSAVG: 14350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14350 0 0 0 0 0 0 0 0 0 ENERGY: 14350 247.4152 742.3691 312.8443 43.0099 -22794.1521 1543.2430 4.6504 0.0000 4365.2410 -15535.3792 314.6443 -15516.8809 -15517.4234 311.6499 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 238.8739 724.9219 317.0249 39.2975 -22694.1538 1546.4071 6.8651 0.0000 4286.1931 -15534.5704 308.9466 -15515.9858 -15516.9394 311.4452 PRESSURE: 14450 0 0 0 0 0 0 0 0 0 GPRESSURE: 14450 0 0 0 0 0 0 0 0 0 PRESSAVG: 14450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14450 0 0 0 0 0 0 0 0 0 ENERGY: 14450 209.6297 741.8733 296.3895 39.0209 -22720.1970 1556.3313 4.3781 0.0000 4336.0568 -15536.5175 312.5407 -15518.2115 -15517.6979 312.9461 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 TIMING: 14500 CPU: 2046.55, 0.14185/step Wall: 2049.71, 0.142554/step, 19.225 hours remaining, 21788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 14500 220.2357 679.3854 316.5296 36.3501 -22724.5983 1542.2766 3.4958 0.0000 4388.8068 -15537.5181 316.3429 -15519.6969 -15517.3256 310.4289 PRESSURE: 14550 0 0 0 0 0 0 0 0 0 GPRESSURE: 14550 0 0 0 0 0 0 0 0 0 PRESSAVG: 14550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14550 0 0 0 0 0 0 0 0 0 ENERGY: 14550 217.6432 721.1625 308.6364 38.1859 -22783.4896 1689.7481 3.2216 0.0000 4270.3898 -15534.5019 307.8075 -15515.5896 -15516.9571 311.9567 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 261.5307 705.7177 315.5086 43.7249 -22865.6867 1627.0207 6.6480 0.0000 4370.4425 -15535.0936 315.0192 -15516.3475 -15516.8395 314.4938 PRESSURE: 14650 0 0 0 0 0 0 0 0 0 GPRESSURE: 14650 0 0 0 0 0 0 0 0 0 PRESSAVG: 14650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14650 0 0 0 0 0 0 0 0 0 ENERGY: 14650 229.3172 690.9341 312.4357 35.2578 -22917.1625 1667.1235 1.1821 0.0000 4442.1830 -15538.7290 320.1902 -15520.8560 -15517.9937 315.3706 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 235.7629 728.9992 301.3590 44.8641 -22876.1569 1652.3570 2.9992 0.0000 4372.7786 -15537.0368 315.1876 -15518.7208 -15516.8140 314.6619 PRESSURE: 14750 0 0 0 0 0 0 0 0 0 GPRESSURE: 14750 0 0 0 0 0 0 0 0 0 PRESSAVG: 14750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14750 0 0 0 0 0 0 0 0 0 ENERGY: 14750 251.4448 713.8147 296.1759 32.4897 -22895.9662 1669.7359 5.4191 0.0000 4392.0549 -15534.8311 316.5770 -15515.6400 -15517.2644 315.1701 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 223.9458 715.7757 304.7961 43.1646 -22883.2781 1688.0109 5.1950 0.0000 4365.9550 -15536.4350 314.6958 -15518.1894 -15516.5206 314.9509 PRESSURE: 14850 0 0 0 0 0 0 0 0 0 GPRESSURE: 14850 0 0 0 0 0 0 0 0 0 PRESSAVG: 14850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14850 0 0 0 0 0 0 0 0 0 ENERGY: 14850 225.2290 683.8682 328.7649 49.7130 -22728.6554 1608.7635 3.9488 0.0000 4292.6124 -15535.7557 309.4093 -15517.3987 -15516.9053 312.2401 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 245.9162 717.5150 319.7386 42.6481 -22806.5580 1612.3025 3.3311 0.0000 4329.2893 -15535.8174 312.0529 -15517.2820 -15517.3389 311.8515 PRESSURE: 14950 0 0 0 0 0 0 0 0 0 GPRESSURE: 14950 0 0 0 0 0 0 0 0 0 PRESSAVG: 14950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14950 0 0 0 0 0 0 0 0 0 ENERGY: 14950 239.1658 734.5985 322.0759 45.0624 -22884.6283 1658.4678 2.6260 0.0000 4345.6464 -15536.9854 313.2319 -15518.8739 -15516.8664 311.7571 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 2117.34, 0.141572/step Wall: 2120.49, 0.14157/step, 19.0726 hours remaining, 21824 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15000 222.5682 724.9983 310.3614 43.5728 -22916.2711 1672.9793 2.2017 0.0000 4402.5019 -15537.0876 317.3300 -15518.8715 -15517.4059 315.0585 PRESSURE: 15050 0 0 0 0 0 0 0 0 0 GPRESSURE: 15050 0 0 0 0 0 0 0 0 0 PRESSAVG: 15050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15050 0 0 0 0 0 0 0 0 0 ENERGY: 15050 245.5672 723.4544 310.9173 45.6604 -22878.9587 1635.2096 3.2625 0.0000 4380.1981 -15534.6891 315.7224 -15515.6831 -15517.0599 315.4460 PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 225.7075 709.7674 306.8496 40.9724 -22978.3504 1769.0234 3.3886 0.0000 4385.1683 -15537.4731 316.0806 -15519.0861 -15517.4778 316.2338 PRESSURE: 15150 0 0 0 0 0 0 0 0 0 GPRESSURE: 15150 0 0 0 0 0 0 0 0 0 PRESSAVG: 15150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15150 0 0 0 0 0 0 0 0 0 ENERGY: 15150 227.4378 763.0233 309.9517 43.9778 -22728.6312 1522.5930 2.6914 0.0000 4323.1598 -15535.7964 311.6111 -15517.1454 -15516.8156 313.8801 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 254.1962 725.3913 306.6733 47.1905 -22766.7579 1503.5159 4.0278 0.0000 4389.9448 -15535.8182 316.4249 -15517.1234 -15517.2726 314.9097 PRESSURE: 15250 0 0 0 0 0 0 0 0 0 GPRESSURE: 15250 0 0 0 0 0 0 0 0 0 PRESSAVG: 15250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15250 0 0 0 0 0 0 0 0 0 ENERGY: 15250 232.9876 762.1275 307.0123 45.0182 -22894.7103 1637.3030 3.7420 0.0000 4371.4965 -15535.0234 315.0952 -15515.9943 -15517.1710 316.7110 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 245.8336 727.0865 312.4172 38.9232 -22920.2768 1580.0254 4.4063 0.0000 4475.2582 -15536.3263 322.5743 -15517.4885 -15517.5277 316.6298 PRESSURE: 15350 0 0 0 0 0 0 0 0 0 GPRESSURE: 15350 0 0 0 0 0 0 0 0 0 PRESSAVG: 15350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15350 0 0 0 0 0 0 0 0 0 ENERGY: 15350 262.5942 697.3859 313.4180 47.0102 -22921.5941 1664.6373 3.5616 0.0000 4397.3578 -15535.6290 316.9593 -15516.4891 -15517.1886 315.5995 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 242.9205 714.5465 318.3820 41.8510 -22860.4933 1623.1998 3.7191 0.0000 4378.4236 -15537.4509 315.5945 -15518.9572 -15516.8380 314.2343 PRESSURE: 15450 0 0 0 0 0 0 0 0 0 GPRESSURE: 15450 0 0 0 0 0 0 0 0 0 PRESSAVG: 15450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15450 0 0 0 0 0 0 0 0 0 ENERGY: 15450 233.3189 728.4184 296.7788 44.9303 -22870.9406 1613.1770 3.7572 0.0000 4413.0751 -15537.4848 318.0922 -15518.9587 -15516.9368 313.6990 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 TIMING: 15500 CPU: 2188.09, 0.14151/step Wall: 2191.24, 0.1415/step, 19.0436 hours remaining, 21824 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 15500 254.0269 740.7219 310.8533 52.2456 -22927.7791 1634.2809 2.3439 0.0000 4397.6354 -15535.6712 316.9793 -15516.5489 -15516.8834 317.4615 PRESSURE: 15550 0 0 0 0 0 0 0 0 0 GPRESSURE: 15550 0 0 0 0 0 0 0 0 0 PRESSAVG: 15550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15550 0 0 0 0 0 0 0 0 0 ENERGY: 15550 255.5229 730.1755 300.3841 46.8795 -22949.1975 1675.3361 5.7949 0.0000 4398.3600 -15536.7445 317.0315 -15517.9059 -15516.8673 316.7099 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 238.9824 735.9838 311.9189 40.3074 -22797.8061 1610.1467 4.5688 0.0000 4321.2651 -15534.6330 311.4745 -15515.1884 -15516.6609 316.2339 PRESSURE: 15650 0 0 0 0 0 0 0 0 0 GPRESSURE: 15650 0 0 0 0 0 0 0 0 0 PRESSAVG: 15650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15650 0 0 0 0 0 0 0 0 0 ENERGY: 15650 261.1489 727.9159 311.3768 38.5194 -22901.5248 1586.1958 3.3762 0.0000 4438.3806 -15534.6113 319.9162 -15515.3044 -15516.7675 314.1680 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 261.5531 718.7108 310.2899 42.4973 -23022.5289 1710.1818 5.6822 0.0000 4436.2568 -15537.3570 319.7631 -15518.8391 -15516.8827 316.4424 PRESSURE: 15750 0 0 0 0 0 0 0 0 0 GPRESSURE: 15750 0 0 0 0 0 0 0 0 0 PRESSAVG: 15750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15750 0 0 0 0 0 0 0 0 0 ENERGY: 15750 238.3432 747.9587 312.0155 37.5517 -23032.7489 1787.3735 2.0657 0.0000 4371.3766 -15536.0639 315.0866 -15517.2961 -15516.5290 317.1712 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 257.5887 746.5173 307.1236 36.3464 -22859.5229 1604.2478 6.3311 0.0000 4366.3979 -15534.9700 314.7277 -15515.9574 -15516.7128 315.1651 PRESSURE: 15850 0 0 0 0 0 0 0 0 0 GPRESSURE: 15850 0 0 0 0 0 0 0 0 0 PRESSAVG: 15850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15850 0 0 0 0 0 0 0 0 0 ENERGY: 15850 237.2587 717.3256 295.7956 39.1275 -22638.8289 1508.7302 4.6633 0.0000 4300.4593 -15535.4687 309.9749 -15516.8207 -15517.1174 313.6906 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 243.2636 701.1508 295.2697 40.6828 -22770.4851 1589.8819 3.1026 0.0000 4360.5089 -15536.6248 314.3032 -15518.2594 -15517.0789 313.0024 PRESSURE: 15950 0 0 0 0 0 0 0 0 0 GPRESSURE: 15950 0 0 0 0 0 0 0 0 0 PRESSAVG: 15950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15950 0 0 0 0 0 0 0 0 0 ENERGY: 15950 276.6224 738.9806 308.9288 42.0469 -22965.0615 1720.0485 4.3601 0.0000 4339.2867 -15534.7876 312.7735 -15515.6769 -15517.2961 314.5786 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 2259.02, 0.141862/step Wall: 2262.17, 0.141849/step, 19.0708 hours remaining, 21824 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16000 225.0350 718.9475 301.5012 42.3063 -22869.7634 1675.8685 2.7227 0.0000 4367.0905 -15536.2916 314.7776 -15517.9783 -15516.7668 315.6288 PRESSURE: 16050 0 0 0 0 0 0 0 0 0 GPRESSURE: 16050 0 0 0 0 0 0 0 0 0 PRESSAVG: 16050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16050 0 0 0 0 0 0 0 0 0 ENERGY: 16050 222.5217 736.9132 300.8963 32.8170 -22886.7730 1627.1383 4.2541 0.0000 4424.6161 -15537.6163 318.9240 -15519.5661 -15517.2004 314.3773 PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 226.5361 750.0536 305.9927 41.5740 -22833.7031 1621.7142 5.2248 0.0000 4346.9121 -15535.6956 313.3232 -15517.1138 -15516.9793 312.4030 PRESSURE: 16150 0 0 0 0 0 0 0 0 0 GPRESSURE: 16150 0 0 0 0 0 0 0 0 0 PRESSAVG: 16150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16150 0 0 0 0 0 0 0 0 0 ENERGY: 16150 246.6704 728.3709 306.4420 44.7766 -22702.5780 1521.9535 1.6433 0.0000 4318.8649 -15533.8563 311.3015 -15514.5093 -15517.1380 311.4067 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 257.6154 735.2035 302.3770 37.2383 -23001.7504 1745.9369 2.9593 0.0000 4385.0035 -15535.4165 316.0688 -15516.4525 -15516.8563 314.5150 PRESSURE: 16250 0 0 0 0 0 0 0 0 0 GPRESSURE: 16250 0 0 0 0 0 0 0 0 0 PRESSAVG: 16250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16250 0 0 0 0 0 0 0 0 0 ENERGY: 16250 218.6121 733.1401 300.5506 43.3756 -22789.0616 1582.8287 3.7995 0.0000 4370.4175 -15536.3377 315.0174 -15517.9694 -15516.8559 315.1737 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 240.6799 704.4404 302.4158 47.5908 -22731.5925 1622.4597 9.0019 0.0000 4269.9413 -15535.0627 307.7751 -15516.3037 -15516.8678 311.4863 PRESSURE: 16350 0 0 0 0 0 0 0 0 0 GPRESSURE: 16350 0 0 0 0 0 0 0 0 0 PRESSAVG: 16350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16350 0 0 0 0 0 0 0 0 0 ENERGY: 16350 241.1810 716.1225 317.4106 43.9284 -22920.3349 1684.7917 5.7361 0.0000 4376.1604 -15535.0039 315.4314 -15516.1951 -15516.9911 312.6798 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 224.1089 728.2983 315.9396 45.2502 -22860.1624 1633.7148 3.2677 0.0000 4372.5761 -15537.0067 315.1730 -15518.8365 -15517.2982 312.6830 PRESSURE: 16450 0 0 0 0 0 0 0 0 0 GPRESSURE: 16450 0 0 0 0 0 0 0 0 0 PRESSAVG: 16450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16450 0 0 0 0 0 0 0 0 0 ENERGY: 16450 245.6108 725.4332 306.8804 42.1444 -22876.6380 1685.6954 6.5301 0.0000 4330.0266 -15534.3171 312.1061 -15515.3237 -15516.7851 314.5537 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 TIMING: 16500 CPU: 2329.54, 0.141037/step Wall: 2333.01, 0.141689/step, 19.0296 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 16500 243.0715 751.5140 307.3985 43.6943 -22914.0932 1733.5871 5.7635 0.0000 4294.8438 -15534.2206 309.5701 -15515.1378 -15516.6789 313.6673 PRESSURE: 16550 0 0 0 0 0 0 0 0 0 GPRESSURE: 16550 0 0 0 0 0 0 0 0 0 PRESSAVG: 16550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16550 0 0 0 0 0 0 0 0 0 ENERGY: 16550 233.2555 740.6787 304.1991 54.4378 -22905.0911 1692.9391 4.4281 0.0000 4339.9669 -15535.1860 312.8226 -15516.6934 -15516.7299 314.6800 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 219.2693 704.5295 313.0620 45.5571 -22772.5169 1595.7610 5.0934 0.0000 4352.6164 -15536.6283 313.7343 -15518.7708 -15516.7102 312.9993 PRESSURE: 16650 0 0 0 0 0 0 0 0 0 GPRESSURE: 16650 0 0 0 0 0 0 0 0 0 PRESSAVG: 16650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16650 0 0 0 0 0 0 0 0 0 ENERGY: 16650 232.9624 744.9587 321.1997 44.2377 -22785.8836 1564.8246 10.1966 0.0000 4332.7673 -15534.7367 312.3036 -15516.1081 -15516.8982 311.9930 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 245.2969 677.1982 305.2056 43.5638 -22691.0904 1607.9769 3.2404 0.0000 4273.5297 -15535.0790 308.0338 -15516.7387 -15516.6902 310.6719 PRESSURE: 16750 0 0 0 0 0 0 0 0 0 GPRESSURE: 16750 0 0 0 0 0 0 0 0 0 PRESSAVG: 16750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16750 0 0 0 0 0 0 0 0 0 ENERGY: 16750 238.2563 696.5279 302.1925 49.0458 -22760.2747 1608.7331 7.2629 0.0000 4322.4060 -15535.8502 311.5568 -15517.5864 -15516.9787 310.8937 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 247.1365 755.2482 305.2244 45.4984 -22903.2437 1699.0218 2.9525 0.0000 4313.4541 -15534.7078 310.9115 -15516.0218 -15516.8462 311.7286 PRESSURE: 16850 0 0 0 0 0 0 0 0 0 GPRESSURE: 16850 0 0 0 0 0 0 0 0 0 PRESSAVG: 16850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16850 0 0 0 0 0 0 0 0 0 ENERGY: 16850 219.6513 731.8884 289.3010 38.0452 -22780.7383 1635.4663 5.2063 0.0000 4325.2941 -15535.8857 311.7650 -15517.6786 -15516.8495 313.5955 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 223.2638 716.5848 299.3427 37.4657 -22817.9208 1654.5462 4.1153 0.0000 4346.1367 -15536.4655 313.2673 -15518.4258 -15516.8074 314.4215 PRESSURE: 16950 0 0 0 0 0 0 0 0 0 GPRESSURE: 16950 0 0 0 0 0 0 0 0 0 PRESSAVG: 16950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16950 0 0 0 0 0 0 0 0 0 ENERGY: 16950 223.0290 717.0548 307.6573 48.3525 -22871.5221 1712.9493 8.3548 0.0000 4317.9513 -15536.1731 311.2357 -15517.8829 -15516.7214 314.9516 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 2400.13, 0.141173/step Wall: 2403.59, 0.141162/step, 18.9392 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 17000 242.4417 714.0022 305.2393 38.7910 -22862.0782 1672.1770 2.9762 0.0000 4351.6652 -15534.7857 313.6658 -15516.1565 -15516.5843 313.8820 PRESSURE: 17050 0 0 0 0 0 0 0 0 0 GPRESSURE: 17050 0 0 0 0 0 0 0 0 0 PRESSAVG: 17050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17050 0 0 0 0 0 0 0 0 0 ENERGY: 17050 233.8018 732.5590 312.4164 44.6762 -22871.6041 1632.7957 5.3741 0.0000 4375.0238 -15534.9570 315.3494 -15516.3712 -15516.4780 315.0600 PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 233.4822 702.5671 321.2232 49.1795 -22729.9409 1577.9131 3.2400 0.0000 4307.3776 -15534.9583 310.4735 -15516.1823 -15516.8345 313.7149 PRESSURE: 17150 0 0 0 0 0 0 0 0 0 GPRESSURE: 17150 0 0 0 0 0 0 0 0 0 PRESSAVG: 17150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17150 0 0 0 0 0 0 0 0 0 ENERGY: 17150 220.5469 719.3951 306.3206 46.6940 -22604.4772 1479.6629 1.0862 0.0000 4295.7080 -15535.0636 309.6324 -15516.5672 -15516.3438 310.5446 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 227.7326 715.7553 311.7036 47.9348 -22824.7494 1652.8802 3.5836 0.0000 4329.2404 -15535.9189 312.0494 -15517.2691 -15517.0677 311.8292 PRESSURE: 17250 0 0 0 0 0 0 0 0 0 GPRESSURE: 17250 0 0 0 0 0 0 0 0 0 PRESSAVG: 17250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17250 0 0 0 0 0 0 0 0 0 ENERGY: 17250 206.7103 692.0473 324.8152 46.2519 -22721.2953 1592.2640 3.1862 0.0000 4320.2466 -15535.7738 311.4011 -15517.3290 -15516.5758 312.4580 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 220.9237 750.0062 283.8890 39.0014 -22676.0870 1552.1764 3.9940 0.0000 4291.5739 -15534.5224 309.3344 -15515.5973 -15516.9916 310.2465 PRESSURE: 17350 0 0 0 0 0 0 0 0 0 GPRESSURE: 17350 0 0 0 0 0 0 0 0 0 PRESSAVG: 17350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17350 0 0 0 0 0 0 0 0 0 ENERGY: 17350 237.0358 685.9689 287.3245 37.0455 -22864.3715 1659.4530 5.0265 0.0000 4414.5714 -15537.9459 318.2000 -15519.8991 -15517.4591 312.5060 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 251.2923 699.3415 310.0651 44.0259 -22942.8831 1663.8131 6.4256 0.0000 4430.6412 -15537.2784 319.3583 -15518.7850 -15517.2508 315.8584 PRESSURE: 17450 0 0 0 0 0 0 0 0 0 GPRESSURE: 17450 0 0 0 0 0 0 0 0 0 PRESSAVG: 17450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17450 0 0 0 0 0 0 0 0 0 ENERGY: 17450 237.3733 675.0783 317.5692 46.1258 -22877.3340 1612.7969 5.9715 0.0000 4445.6713 -15536.7478 320.4417 -15518.3843 -15516.8280 316.2677 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 TIMING: 17500 CPU: 2471.02, 0.14178/step Wall: 2474.48, 0.141768/step, 19.0009 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 17500 218.6285 701.7799 322.5712 41.6091 -22817.3746 1619.8605 3.6967 0.0000 4372.3598 -15536.8688 315.1574 -15518.4944 -15516.9440 314.3820 PRESSURE: 17550 0 0 0 0 0 0 0 0 0 GPRESSURE: 17550 0 0 0 0 0 0 0 0 0 PRESSAVG: 17550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17550 0 0 0 0 0 0 0 0 0 ENERGY: 17550 238.7861 723.1974 306.2657 39.9552 -22676.6238 1519.9818 2.7609 0.0000 4310.0877 -15535.5891 310.6689 -15516.7262 -15516.7858 309.5839 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 250.8839 736.0632 310.7396 38.5647 -22884.9219 1679.6738 5.1077 0.0000 4328.4662 -15535.4229 311.9936 -15516.5870 -15516.8013 311.3114 PRESSURE: 17650 0 0 0 0 0 0 0 0 0 GPRESSURE: 17650 0 0 0 0 0 0 0 0 0 PRESSAVG: 17650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17650 0 0 0 0 0 0 0 0 0 ENERGY: 17650 261.3844 717.1702 315.6962 44.3689 -22841.9021 1637.1564 6.2235 0.0000 4324.7058 -15535.1966 311.7225 -15516.1580 -15516.7977 312.0020 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 226.9801 732.5091 322.6697 41.6149 -22700.7415 1551.2946 3.1640 0.0000 4288.5659 -15533.9430 309.1176 -15514.8199 -15516.3306 313.5053 PRESSURE: 17750 0 0 0 0 0 0 0 0 0 GPRESSURE: 17750 0 0 0 0 0 0 0 0 0 PRESSAVG: 17750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17750 0 0 0 0 0 0 0 0 0 ENERGY: 17750 229.5329 745.8275 308.3920 50.1842 -22908.6990 1639.8517 3.6933 0.0000 4395.6463 -15535.5710 316.8359 -15516.8497 -15517.3220 313.9503 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 242.5613 697.7446 321.4246 46.6153 -22814.4674 1582.5658 2.1463 0.0000 4385.3227 -15536.0868 316.0918 -15517.6304 -15517.0692 312.8298 PRESSURE: 17850 0 0 0 0 0 0 0 0 0 GPRESSURE: 17850 0 0 0 0 0 0 0 0 0 PRESSAVG: 17850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17850 0 0 0 0 0 0 0 0 0 ENERGY: 17850 251.8927 723.0271 311.9538 45.2643 -22833.5885 1626.7590 2.7657 0.0000 4336.7367 -15535.1893 312.5897 -15516.2119 -15516.8693 314.4168 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 241.7120 725.9872 313.9650 40.6543 -22672.1337 1597.1025 3.3107 0.0000 4214.9969 -15534.4051 303.8148 -15515.5263 -15515.7696 311.5011 PRESSURE: 17950 0 0 0 0 0 0 0 0 0 GPRESSURE: 17950 0 0 0 0 0 0 0 0 0 PRESSAVG: 17950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17950 0 0 0 0 0 0 0 0 0 ENERGY: 17950 262.4545 720.2598 301.7283 36.3965 -22787.9562 1644.6005 4.7958 0.0000 4282.4084 -15535.3123 308.6738 -15516.4685 -15516.9844 311.7207 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 2541.7, 0.141369/step Wall: 2545.15, 0.141358/step, 18.9262 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18000 238.3937 708.9481 307.5436 41.8572 -22944.9264 1719.3912 11.3409 0.0000 4382.2802 -15535.1715 315.8725 -15516.2365 -15516.4178 314.1385 PRESSURE: 18050 0 0 0 0 0 0 0 0 0 GPRESSURE: 18050 0 0 0 0 0 0 0 0 0 PRESSAVG: 18050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18050 0 0 0 0 0 0 0 0 0 ENERGY: 18050 219.9110 744.9425 304.5307 42.2189 -22902.7953 1688.3893 4.5432 0.0000 4362.6990 -15535.5607 314.4611 -15516.5997 -15517.1540 315.2004 PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 263.5179 711.9860 309.8427 40.0582 -22692.1129 1539.3619 8.0919 0.0000 4284.4713 -15534.7831 308.8225 -15515.6953 -15516.7459 310.0794 PRESSURE: 18150 0 0 0 0 0 0 0 0 0 GPRESSURE: 18150 0 0 0 0 0 0 0 0 0 PRESSAVG: 18150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18150 0 0 0 0 0 0 0 0 0 ENERGY: 18150 234.2389 743.1262 302.7476 44.1650 -22840.1964 1624.8190 11.1014 0.0000 4344.6900 -15535.3082 313.1630 -15516.4216 -15516.2717 312.4862 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 249.9794 739.0350 312.8680 41.5161 -22861.6228 1645.6950 7.5205 0.0000 4330.1387 -15534.8700 312.1142 -15515.8360 -15516.6763 312.8615 PRESSURE: 18250 0 0 0 0 0 0 0 0 0 GPRESSURE: 18250 0 0 0 0 0 0 0 0 0 PRESSAVG: 18250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18250 0 0 0 0 0 0 0 0 0 ENERGY: 18250 249.1105 731.9953 307.9576 36.5686 -22912.5393 1643.6216 8.6718 0.0000 4398.7319 -15535.8819 317.0583 -15516.9157 -15517.1335 315.2695 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 239.1053 719.6876 308.7880 43.3804 -22931.5683 1682.0180 2.7726 0.0000 4399.3474 -15536.4691 317.1027 -15517.7826 -15516.6291 317.2483 PRESSURE: 18350 0 0 0 0 0 0 0 0 0 GPRESSURE: 18350 0 0 0 0 0 0 0 0 0 PRESSAVG: 18350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18350 0 0 0 0 0 0 0 0 0 ENERGY: 18350 227.8031 737.1191 310.2003 41.6968 -22880.8578 1684.4583 3.1147 0.0000 4341.4440 -15535.0213 312.9290 -15516.1088 -15516.5989 317.2070 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 231.3720 712.2549 293.5620 46.8555 -22702.3835 1484.0491 5.5676 0.0000 4391.5828 -15537.1396 316.5430 -15519.0321 -15516.7559 313.3603 PRESSURE: 18450 0 0 0 0 0 0 0 0 0 GPRESSURE: 18450 0 0 0 0 0 0 0 0 0 PRESSAVG: 18450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18450 0 0 0 0 0 0 0 0 0 ENERGY: 18450 251.0531 729.4452 303.9907 45.2698 -22910.0266 1611.6394 2.2229 0.0000 4430.5105 -15535.8948 319.3489 -15517.0799 -15517.2448 315.4796 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 TIMING: 18500 CPU: 2612.54, 0.14168/step Wall: 2616.31, 0.142305/step, 19.0334 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 18500 228.3547 738.0019 313.0637 43.8822 -22938.6251 1622.7082 4.1570 0.0000 4451.5446 -15536.9129 320.8650 -15518.3969 -15517.3021 317.9958 PRESSURE: 18550 0 0 0 0 0 0 0 0 0 GPRESSURE: 18550 0 0 0 0 0 0 0 0 0 PRESSAVG: 18550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18550 0 0 0 0 0 0 0 0 0 ENERGY: 18550 225.7616 703.4421 320.7645 38.1604 -22860.2743 1681.8403 3.4824 0.0000 4351.6510 -15535.1720 313.6647 -15515.9059 -15517.3315 314.6245 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 229.1839 734.6561 308.6205 48.1606 -22936.8405 1668.1208 5.0417 0.0000 4407.3767 -15535.6802 317.6814 -15516.7222 -15516.6104 317.1242 PRESSURE: 18650 0 0 0 0 0 0 0 0 0 GPRESSURE: 18650 0 0 0 0 0 0 0 0 0 PRESSAVG: 18650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18650 0 0 0 0 0 0 0 0 0 ENERGY: 18650 228.3962 725.3023 299.7245 45.9953 -22851.5390 1597.6647 4.7835 0.0000 4413.4231 -15536.2494 318.1172 -15517.7707 -15516.5778 318.5857 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 264.8575 716.4823 306.7104 45.1977 -22779.8921 1613.5499 5.1418 0.0000 4292.2078 -15535.7448 309.3801 -15517.2461 -15516.8207 314.1505 PRESSURE: 18750 0 0 0 0 0 0 0 0 0 GPRESSURE: 18750 0 0 0 0 0 0 0 0 0 PRESSAVG: 18750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18750 0 0 0 0 0 0 0 0 0 ENERGY: 18750 249.2122 701.1618 319.1742 48.5430 -22887.7810 1694.2976 3.9247 0.0000 4336.6206 -15534.8468 312.5814 -15516.0570 -15517.1022 313.7564 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 236.2866 708.0906 309.8075 40.3325 -22897.7221 1694.4273 4.8779 0.0000 4366.7547 -15537.1449 314.7534 -15519.2238 -15516.8595 313.9761 PRESSURE: 18850 0 0 0 0 0 0 0 0 0 GPRESSURE: 18850 0 0 0 0 0 0 0 0 0 PRESSAVG: 18850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18850 0 0 0 0 0 0 0 0 0 ENERGY: 18850 207.9699 711.6066 306.8207 41.7433 -22790.7482 1616.8097 4.6677 0.0000 4364.9818 -15536.1484 314.6256 -15517.9386 -15516.9341 312.9173 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 224.1869 687.5023 317.5866 40.9747 -22801.5858 1583.5519 2.5528 0.0000 4408.7532 -15536.4774 317.7806 -15518.4162 -15517.0063 312.3142 PRESSURE: 18950 0 0 0 0 0 0 0 0 0 GPRESSURE: 18950 0 0 0 0 0 0 0 0 0 PRESSAVG: 18950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18950 0 0 0 0 0 0 0 0 0 ENERGY: 18950 224.4801 691.3321 318.2567 37.6205 -22877.9885 1650.2728 6.1351 0.0000 4414.1929 -15535.6982 318.1727 -15517.3443 -15517.5438 315.2220 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 2683.54, 0.14199/step Wall: 2687.3, 0.141979/step, 18.97 hours remaining, 21884 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19000 224.7259 708.1715 307.4123 51.4923 -22832.0833 1639.9909 4.5740 0.0000 4359.6080 -15536.1085 314.2383 -15518.0781 -15517.0663 314.4939 PRESSURE: 19050 0 0 0 0 0 0 0 0 0 GPRESSURE: 19050 0 0 0 0 0 0 0 0 0 PRESSAVG: 19050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19050 0 0 0 0 0 0 0 0 0 ENERGY: 19050 236.2266 721.0946 308.9518 42.0003 -22774.6877 1593.2547 2.3637 0.0000 4335.9762 -15534.8197 312.5349 -15516.4221 -15517.1861 312.0137 PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 231.9307 726.9182 308.6796 40.5223 -22685.3754 1483.2386 5.0881 0.0000 4353.9313 -15535.0666 313.8291 -15516.8777 -15517.2547 310.8359 PRESSURE: 19150 0 0 0 0 0 0 0 0 0 GPRESSURE: 19150 0 0 0 0 0 0 0 0 0 PRESSAVG: 19150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19150 0 0 0 0 0 0 0 0 0 ENERGY: 19150 232.6728 752.3401 303.8588 42.8901 -22799.9703 1627.9618 9.7852 0.0000 4296.4801 -15533.9813 309.6880 -15515.3011 -15517.0707 311.5505 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 240.8176 746.7675 312.2823 44.1545 -22774.8406 1570.8420 2.3460 0.0000 4322.9226 -15534.7082 311.5940 -15516.1940 -15517.0794 311.8791 PRESSURE: 19250 0 0 0 0 0 0 0 0 0 GPRESSURE: 19250 0 0 0 0 0 0 0 0 0 PRESSAVG: 19250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19250 0 0 0 0 0 0 0 0 0 ENERGY: 19250 226.5053 700.6189 313.2837 36.3872 -22893.7459 1739.3554 1.7049 0.0000 4339.4346 -15536.4559 312.7842 -15518.1640 -15517.4404 314.6779 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 255.1709 726.8740 297.7008 40.8195 -22816.3990 1609.6959 2.0635 0.0000 4348.7112 -15535.3632 313.4528 -15516.5704 -15517.0561 315.4507 PRESSURE: 19350 0 0 0 0 0 0 0 0 0 GPRESSURE: 19350 0 0 0 0 0 0 0 0 0 PRESSAVG: 19350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19350 0 0 0 0 0 0 0 0 0 ENERGY: 19350 239.6977 743.0641 309.6737 38.8195 -22849.9427 1633.5742 2.4557 0.0000 4346.6612 -15535.9966 313.3051 -15517.3202 -15516.8969 315.3208 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 228.7604 703.5053 308.2749 48.1403 -22728.5024 1554.1993 5.7692 0.0000 4344.4087 -15535.4443 313.1427 -15516.7872 -15516.8132 313.8763 PRESSURE: 19450 0 0 0 0 0 0 0 0 0 GPRESSURE: 19450 0 0 0 0 0 0 0 0 0 PRESSAVG: 19450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19450 0 0 0 0 0 0 0 0 0 ENERGY: 19450 257.6992 695.9687 313.0098 45.7792 -22778.2236 1576.3549 3.2779 0.0000 4350.4259 -15535.7081 313.5764 -15517.2307 -15516.7573 313.8479 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 TIMING: 19500 CPU: 2754, 0.140931/step Wall: 2757.76, 0.14092/step, 18.8089 hours remaining, 21948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 19500 210.8646 724.5746 323.2718 50.3863 -22871.7615 1638.9420 3.8128 0.0000 4384.3063 -15535.6032 316.0185 -15517.1082 -15516.8082 316.5220 PRESSURE: 19550 0 0 0 0 0 0 0 0 0 GPRESSURE: 19550 0 0 0 0 0 0 0 0 0 PRESSAVG: 19550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19550 0 0 0 0 0 0 0 0 0 ENERGY: 19550 246.0309 689.3878 316.7473 48.0071 -22870.2769 1684.0596 9.8684 0.0000 4341.5226 -15534.6531 312.9347 -15515.8638 -15516.6804 315.5202 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 223.0462 725.7873 310.0451 42.3169 -22857.2287 1625.4866 4.1294 0.0000 4391.6621 -15534.7550 316.5487 -15516.0728 -15516.8335 316.0093 PRESSURE: 19650 0 0 0 0 0 0 0 0 0 GPRESSURE: 19650 0 0 0 0 0 0 0 0 0 PRESSAVG: 19650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19650 0 0 0 0 0 0 0 0 0 ENERGY: 19650 230.7674 700.2906 309.6318 40.5184 -22768.4121 1642.5779 2.7166 0.0000 4306.8950 -15535.0142 310.4388 -15516.8452 -15516.2178 312.4047 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 228.8112 703.9113 311.3580 49.0951 -22645.3353 1508.3793 3.0366 0.0000 4305.8757 -15534.8681 310.3653 -15516.5393 -15516.8152 310.9314 PRESSURE: 19750 0 0 0 0 0 0 0 0 0 GPRESSURE: 19750 0 0 0 0 0 0 0 0 0 PRESSAVG: 19750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19750 0 0 0 0 0 0 0 0 0 ENERGY: 19750 240.9865 688.4971 287.8916 40.3107 -22802.3001 1611.5770 3.8082 0.0000 4392.9140 -15536.3150 316.6390 -15518.1394 -15517.3298 311.8410 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 221.8859 717.3530 311.7887 43.9961 -22750.6445 1498.2615 4.2860 0.0000 4418.0791 -15534.9943 318.4528 -15516.5266 -15516.9694 312.4997 PRESSURE: 19850 0 0 0 0 0 0 0 0 0 GPRESSURE: 19850 0 0 0 0 0 0 0 0 0 PRESSAVG: 19850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19850 0 0 0 0 0 0 0 0 0 ENERGY: 19850 219.0175 695.7479 300.0484 40.3877 -22874.4139 1666.5690 5.2089 0.0000 4410.7543 -15536.6803 317.9249 -15518.7502 -15517.1758 315.4929 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 240.8960 726.5350 305.2791 38.6645 -22853.6993 1638.4077 4.6546 0.0000 4363.7168 -15535.5457 314.5344 -15517.1608 -15516.7237 315.3160 PRESSURE: 19950 0 0 0 0 0 0 0 0 0 GPRESSURE: 19950 0 0 0 0 0 0 0 0 0 PRESSAVG: 19950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19950 0 0 0 0 0 0 0 0 0 ENERGY: 19950 226.9976 725.7122 315.0620 41.8174 -22817.5702 1596.6716 4.5343 0.0000 4371.9487 -15534.8265 315.1278 -15516.0701 -15517.2956 314.1108 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 2824.9, 0.141796/step Wall: 2828.66, 0.141806/step, 18.9075 hours remaining, 21948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20000 210.6320 697.7270 325.2623 37.2548 -22742.6128 1581.6151 4.5565 0.0000 4350.3340 -15535.2311 313.5698 -15516.8415 -15516.8956 314.3826 PRESSURE: 20050 0 0 0 0 0 0 0 0 0 GPRESSURE: 20050 0 0 0 0 0 0 0 0 0 PRESSAVG: 20050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20050 0 0 0 0 0 0 0 0 0 ENERGY: 20050 231.1811 715.3884 309.3060 47.3645 -22668.5741 1519.0588 3.5709 0.0000 4307.5717 -15535.1328 310.4875 -15516.8955 -15516.9185 310.8392 PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 225.3619 696.8623 302.7684 44.2951 -22794.7275 1610.5508 4.7871 0.0000 4375.7869 -15534.3148 315.4044 -15515.6421 -15517.1988 314.1311 PRESSURE: 20150 0 0 0 0 0 0 0 0 0 GPRESSURE: 20150 0 0 0 0 0 0 0 0 0 PRESSAVG: 20150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20150 0 0 0 0 0 0 0 0 0 ENERGY: 20150 263.4960 689.3117 304.1568 45.1054 -22869.5061 1696.3403 4.6681 0.0000 4332.1920 -15534.2359 312.2621 -15515.5984 -15516.9559 316.5951 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 236.7342 739.0119 299.8006 44.4289 -22845.5322 1551.4255 5.4529 0.0000 4432.9261 -15535.7521 319.5230 -15517.4936 -15517.3984 315.9909 PRESSURE: 20250 0 0 0 0 0 0 0 0 0 GPRESSURE: 20250 0 0 0 0 0 0 0 0 0 PRESSAVG: 20250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20250 0 0 0 0 0 0 0 0 0 ENERGY: 20250 238.3772 723.9709 305.9025 41.3548 -22905.2333 1663.9809 4.1392 0.0000 4393.8871 -15533.6206 316.7091 -15514.8383 -15516.9354 318.2553 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 229.7007 703.2075 294.8234 34.0544 -22832.5955 1657.6130 2.2394 0.0000 4374.7479 -15536.2092 315.3296 -15518.1366 -15517.2192 316.3009 PRESSURE: 20350 0 0 0 0 0 0 0 0 0 GPRESSURE: 20350 0 0 0 0 0 0 0 0 0 PRESSAVG: 20350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20350 0 0 0 0 0 0 0 0 0 ENERGY: 20350 238.3239 704.7072 307.5494 42.0310 -22848.3476 1698.5439 3.4268 0.0000 4318.7838 -15534.9816 311.2957 -15516.4037 -15516.9119 314.5342 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 227.1287 688.4763 293.3912 45.2439 -22834.1697 1583.1168 1.9572 0.0000 4457.7221 -15537.1335 321.3103 -15519.2391 -15517.2157 315.7370 PRESSURE: 20450 0 0 0 0 0 0 0 0 0 GPRESSURE: 20450 0 0 0 0 0 0 0 0 0 PRESSAVG: 20450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20450 0 0 0 0 0 0 0 0 0 ENERGY: 20450 231.3818 721.5949 294.5952 47.2768 -22675.3260 1502.6443 3.9054 0.0000 4339.4607 -15534.4668 312.7861 -15515.8999 -15516.6032 315.3394 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 TIMING: 20500 CPU: 2895.95, 0.1421/step Wall: 2900.04, 0.14276/step, 19.0148 hours remaining, 21988 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 20500 244.9800 696.2605 299.7290 43.0608 -22797.1297 1621.1841 3.1176 0.0000 4353.4709 -15535.3268 313.7959 -15516.8146 -15517.6053 312.8425 PRESSURE: 20550 0 0 0 0 0 0 0 0 0 GPRESSURE: 20550 0 0 0 0 0 0 0 0 0 PRESSAVG: 20550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20550 0 0 0 0 0 0 0 0 0 ENERGY: 20550 208.1428 711.9244 296.2572 43.2954 -22902.7306 1645.0827 5.0571 0.0000 4456.9132 -15536.0579 321.2520 -15517.8288 -15517.4673 314.6325 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 252.3875 690.8881 306.7267 38.1775 -22719.1158 1538.2523 4.2423 0.0000 4353.2257 -15535.2156 313.7782 -15517.0607 -15516.8317 315.9299 PRESSURE: 20650 0 0 0 0 0 0 0 0 0 GPRESSURE: 20650 0 0 0 0 0 0 0 0 0 PRESSAVG: 20650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20650 0 0 0 0 0 0 0 0 0 ENERGY: 20650 239.1924 722.3269 278.4641 41.5670 -22807.8482 1637.0423 3.1277 0.0000 4351.5901 -15534.5376 313.6604 -15516.0160 -15516.8461 316.1681 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 232.9052 700.9540 298.1647 40.7243 -22798.7935 1600.0922 2.0003 0.0000 4388.1645 -15535.7884 316.2966 -15517.5125 -15517.0086 316.9988 PRESSURE: 20750 0 0 0 0 0 0 0 0 0 GPRESSURE: 20750 0 0 0 0 0 0 0 0 0 PRESSAVG: 20750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20750 0 0 0 0 0 0 0 0 0 ENERGY: 20750 213.9089 706.4526 294.6317 42.4799 -22618.3888 1507.9863 1.9819 0.0000 4315.3757 -15535.5719 311.0500 -15517.3233 -15517.2317 312.7451 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 233.9881 692.8881 311.0578 37.0344 -22837.7990 1617.7741 3.1058 0.0000 4405.7487 -15536.2020 317.5641 -15518.1586 -15517.1113 314.2081 PRESSURE: 20850 0 0 0 0 0 0 0 0 0 GPRESSURE: 20850 0 0 0 0 0 0 0 0 0 PRESSAVG: 20850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20850 0 0 0 0 0 0 0 0 0 ENERGY: 20850 237.5349 721.3924 308.0905 54.5918 -22712.9034 1527.4075 4.6523 0.0000 4325.5838 -15533.6502 311.7858 -15514.6450 -15516.9699 314.9532 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 226.5532 678.9258 307.0224 43.3459 -22772.0449 1622.5807 2.2136 0.0000 4356.3587 -15535.0447 314.0041 -15516.7674 -15516.9194 314.7387 PRESSURE: 20950 0 0 0 0 0 0 0 0 0 GPRESSURE: 20950 0 0 0 0 0 0 0 0 0 PRESSAVG: 20950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20950 0 0 0 0 0 0 0 0 0 ENERGY: 20950 243.3073 691.2140 315.3483 41.4715 -22736.9696 1607.6821 4.3717 0.0000 4298.1136 -15535.4612 309.8058 -15517.1251 -15517.1753 314.0920 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 2967.12, 0.142336/step Wall: 2971.2, 0.142329/step, 18.9376 hours remaining, 22092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 21000 219.5054 741.1498 308.1288 41.2358 -22642.9013 1475.9595 1.4626 0.0000 4319.9863 -15535.4732 311.3824 -15517.2341 -15517.1742 312.9614 PRESSURE: 21050 0 0 0 0 0 0 0 0 0 GPRESSURE: 21050 0 0 0 0 0 0 0 0 0 PRESSAVG: 21050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21050 0 0 0 0 0 0 0 0 0 ENERGY: 21050 231.6862 666.4315 301.3263 42.3016 -22872.6780 1693.4927 6.8079 0.0000 4394.1980 -15536.4338 316.7315 -15518.4139 -15517.2319 315.6560 PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 246.5218 709.6248 311.2934 35.3186 -22782.2267 1592.9918 3.0999 0.0000 4348.3107 -15535.0657 313.4240 -15516.7945 -15516.9193 313.5114 PRESSURE: 21150 0 0 0 0 0 0 0 0 0 GPRESSURE: 21150 0 0 0 0 0 0 0 0 0 PRESSAVG: 21150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21150 0 0 0 0 0 0 0 0 0 ENERGY: 21150 237.8819 707.0157 295.5438 44.9837 -22803.7068 1557.5529 3.4213 0.0000 4421.5983 -15535.7092 318.7065 -15517.5272 -15517.3971 315.2501 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 221.5763 696.1150 303.9295 40.1470 -22685.6734 1519.7319 6.5743 0.0000 4363.0233 -15534.5761 314.4844 -15516.0713 -15516.8737 314.6023 PRESSURE: 21250 0 0 0 0 0 0 0 0 0 GPRESSURE: 21250 0 0 0 0 0 0 0 0 0 PRESSAVG: 21250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21250 0 0 0 0 0 0 0 0 0 ENERGY: 21250 205.3588 690.2846 292.8324 42.7080 -22642.1493 1549.8023 2.1850 0.0000 4324.4484 -15534.5297 311.7040 -15516.0594 -15517.0792 311.6817 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 244.0679 706.9133 295.9526 44.0156 -22768.8814 1641.8210 3.9509 0.0000 4295.6394 -15536.5209 309.6275 -15518.5458 -15517.3078 312.8985 PRESSURE: 21350 0 0 0 0 0 0 0 0 0 GPRESSURE: 21350 0 0 0 0 0 0 0 0 0 PRESSAVG: 21350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21350 0 0 0 0 0 0 0 0 0 ENERGY: 21350 255.6752 731.3738 284.6326 40.8724 -22689.4520 1514.4468 3.3872 0.0000 4325.9197 -15533.1443 311.8100 -15514.1055 -15516.9373 313.9730 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 233.2404 704.1844 293.4424 44.4195 -22650.5177 1470.6381 5.5187 0.0000 4363.0304 -15536.0437 314.4850 -15518.0752 -15516.9043 314.8475 PRESSURE: 21450 0 0 0 0 0 0 0 0 0 GPRESSURE: 21450 0 0 0 0 0 0 0 0 0 PRESSAVG: 21450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21450 0 0 0 0 0 0 0 0 0 ENERGY: 21450 249.2499 712.2920 299.9461 40.0557 -22757.7284 1541.3437 4.9319 0.0000 4375.2634 -15534.6458 315.3667 -15516.2553 -15517.2578 313.0947 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 TIMING: 21500 CPU: 3038.34, 0.142436/step Wall: 3042.42, 0.142423/step, 18.9304 hours remaining, 22092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 21500 226.3178 723.6080 320.8859 45.9655 -22944.0713 1721.5307 2.4821 0.0000 4368.7755 -15534.5058 314.8991 -15515.9893 -15517.0617 315.1451 PRESSURE: 21550 0 0 0 0 0 0 0 0 0 GPRESSURE: 21550 0 0 0 0 0 0 0 0 0 PRESSAVG: 21550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21550 0 0 0 0 0 0 0 0 0 ENERGY: 21550 228.0725 737.5929 300.9034 41.0093 -22783.5598 1614.9169 0.7437 0.0000 4326.0061 -15534.3149 311.8163 -15516.0241 -15516.7929 316.0914 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 236.0644 707.8812 306.8126 30.6015 -22759.7657 1581.0679 6.2272 0.0000 4355.7609 -15535.3500 313.9610 -15517.2179 -15517.4938 312.5065 PRESSURE: 21650 0 0 0 0 0 0 0 0 0 GPRESSURE: 21650 0 0 0 0 0 0 0 0 0 PRESSAVG: 21650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21650 0 0 0 0 0 0 0 0 0 ENERGY: 21650 254.0434 690.9457 292.3647 34.9448 -22793.1462 1629.6310 8.5333 0.0000 4346.0455 -15536.6377 313.2607 -15518.8933 -15517.5259 311.8713 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 218.2616 719.8054 297.3489 45.0351 -22780.0431 1578.3134 6.3644 0.0000 4378.6545 -15536.2598 315.6111 -15518.5184 -15517.0769 313.1833 PRESSURE: 21750 0 0 0 0 0 0 0 0 0 GPRESSURE: 21750 0 0 0 0 0 0 0 0 0 PRESSAVG: 21750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21750 0 0 0 0 0 0 0 0 0 ENERGY: 21750 253.6927 710.7933 306.6775 34.8353 -22771.9355 1587.3596 4.4126 0.0000 4340.3319 -15533.8327 312.8489 -15515.2794 -15517.4540 311.2074 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 233.8272 747.9820 312.7404 43.6085 -22891.3973 1586.2066 5.5081 0.0000 4425.3962 -15536.1283 318.9803 -15518.1694 -15517.3701 314.6974 PRESSURE: 21850 0 0 0 0 0 0 0 0 0 GPRESSURE: 21850 0 0 0 0 0 0 0 0 0 PRESSAVG: 21850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21850 0 0 0 0 0 0 0 0 0 ENERGY: 21850 223.4186 708.4390 293.6663 31.0343 -22704.0786 1556.7316 8.9095 0.0000 4345.0450 -15536.8342 313.1886 -15519.1074 -15517.3879 314.7690 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 226.3135 710.7875 316.8511 43.1089 -22691.1162 1534.2212 3.9503 0.0000 4322.4183 -15533.4654 311.5577 -15514.7834 -15517.0949 312.8633 PRESSURE: 21950 0 0 0 0 0 0 0 0 0 GPRESSURE: 21950 0 0 0 0 0 0 0 0 0 PRESSAVG: 21950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21950 0 0 0 0 0 0 0 0 0 ENERGY: 21950 228.6143 716.5348 294.9451 35.5408 -22751.5911 1544.1731 3.4752 0.0000 4391.2430 -15537.0648 316.5185 -15519.2874 -15517.4884 312.8760 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 3109.4, 0.142116/step Wall: 3113.47, 0.142107/step, 18.8687 hours remaining, 22092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 22000 239.9414 681.5212 306.7102 41.8727 -22680.9177 1575.4275 7.3350 0.0000 4291.9652 -15536.1445 309.3626 -15518.2608 -15517.5152 312.1105 PRESSURE: 22050 0 0 0 0 0 0 0 0 0 GPRESSURE: 22050 0 0 0 0 0 0 0 0 0 PRESSAVG: 22050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22050 0 0 0 0 0 0 0 0 0 ENERGY: 22050 215.9977 737.2795 314.4043 32.7841 -22789.2443 1639.0746 5.1550 0.0000 4310.9632 -15533.5858 310.7320 -15514.7636 -15516.9995 311.4538 PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 229.8254 716.2138 311.2375 34.6437 -22879.8111 1681.2826 2.5538 0.0000 4368.5560 -15535.4982 314.8832 -15517.2792 -15516.8318 314.5937 PRESSURE: 22150 0 0 0 0 0 0 0 0 0 GPRESSURE: 22150 0 0 0 0 0 0 0 0 0 PRESSAVG: 22150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22150 0 0 0 0 0 0 0 0 0 ENERGY: 22150 253.5379 707.6050 308.2332 41.5345 -22869.0905 1627.4487 5.0335 0.0000 4390.6774 -15535.0202 316.4777 -15516.8087 -15516.9598 316.1603 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 233.0616 714.3854 301.8934 41.8648 -22788.0670 1588.0068 3.2162 0.0000 4370.2196 -15535.4192 315.0032 -15517.2675 -15517.5084 315.4031 PRESSURE: 22250 0 0 0 0 0 0 0 0 0 GPRESSURE: 22250 0 0 0 0 0 0 0 0 0 PRESSAVG: 22250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22250 0 0 0 0 0 0 0 0 0 ENERGY: 22250 228.3734 706.3959 300.0253 41.9696 -22784.4472 1657.0789 3.1477 0.0000 4313.2163 -15534.2401 310.8944 -15515.6515 -15517.3791 313.6208 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 208.4724 720.7095 296.2027 35.9886 -22823.0931 1614.9769 7.8777 0.0000 4402.4559 -15536.4092 317.3267 -15518.4911 -15517.4139 314.2074 PRESSURE: 22350 0 0 0 0 0 0 0 0 0 GPRESSURE: 22350 0 0 0 0 0 0 0 0 0 PRESSAVG: 22350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22350 0 0 0 0 0 0 0 0 0 ENERGY: 22350 213.0708 695.0940 309.1501 41.0848 -22870.9148 1693.8447 7.1921 0.0000 4375.5055 -15535.9727 315.3842 -15518.0356 -15517.3146 315.1127 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 239.4298 685.9370 310.9653 39.3767 -22751.9456 1559.4643 3.1759 0.0000 4377.7157 -15535.8808 315.5435 -15518.0075 -15517.4561 313.0937 PRESSURE: 22450 0 0 0 0 0 0 0 0 0 GPRESSURE: 22450 0 0 0 0 0 0 0 0 0 PRESSAVG: 22450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22450 0 0 0 0 0 0 0 0 0 ENERGY: 22450 239.6058 714.1179 304.4981 45.9233 -22735.0366 1616.2757 4.8083 0.0000 4275.8999 -15533.9076 308.2046 -15515.5847 -15517.0428 312.2986 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 TIMING: 22500 CPU: 3180.34, 0.141876/step Wall: 3184.74, 0.142541/step, 18.9064 hours remaining, 22092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 22500 232.0930 684.4130 302.2981 43.5427 -22837.3062 1748.9688 3.8885 0.0000 4287.1874 -15534.9148 309.0182 -15516.8055 -15517.0082 313.4868 PRESSURE: 22550 0 0 0 0 0 0 0 0 0 GPRESSURE: 22550 0 0 0 0 0 0 0 0 0 PRESSAVG: 22550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22550 0 0 0 0 0 0 0 0 0 ENERGY: 22550 256.2567 689.2183 297.9530 39.0274 -22700.3096 1583.6149 5.9822 0.0000 4293.7091 -15534.5481 309.4883 -15516.2947 -15517.0479 312.3495 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 236.9908 709.6491 294.2292 48.8705 -22793.0668 1565.7191 5.7970 0.0000 4396.3388 -15535.4723 316.8858 -15517.4034 -15517.5303 314.0459 PRESSURE: 22650 0 0 0 0 0 0 0 0 0 GPRESSURE: 22650 0 0 0 0 0 0 0 0 0 PRESSAVG: 22650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22650 0 0 0 0 0 0 0 0 0 ENERGY: 22650 219.9345 704.1910 313.3218 42.5596 -22682.6319 1567.7421 4.9175 0.0000 4294.5430 -15535.4224 309.5484 -15517.5306 -15517.2019 313.2828 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 223.7737 720.9877 290.5265 36.5973 -22764.0859 1572.3190 4.9853 0.0000 4379.1916 -15535.7049 315.6499 -15517.9004 -15517.2823 311.8908 PRESSURE: 22750 0 0 0 0 0 0 0 0 0 GPRESSURE: 22750 0 0 0 0 0 0 0 0 0 PRESSAVG: 22750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22750 0 0 0 0 0 0 0 0 0 ENERGY: 22750 225.5310 691.0633 283.7563 46.0816 -22718.2929 1593.7362 5.1895 0.0000 4337.3794 -15535.5556 312.6361 -15517.6636 -15517.4021 312.8755 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 235.5919 702.7019 298.8467 43.4331 -22697.3180 1558.6853 5.8499 0.0000 4317.8888 -15534.3204 311.2312 -15515.9549 -15517.3960 311.6914 PRESSURE: 22850 0 0 0 0 0 0 0 0 0 GPRESSURE: 22850 0 0 0 0 0 0 0 0 0 PRESSAVG: 22850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22850 0 0 0 0 0 0 0 0 0 ENERGY: 22850 225.4333 680.9035 294.8885 43.8713 -22638.8098 1532.6529 3.0823 0.0000 4323.4123 -15534.5657 311.6293 -15516.3752 -15517.4578 312.3087 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 235.9693 673.3626 297.9323 41.9411 -22795.0398 1579.3205 3.7250 0.0000 4426.9568 -15535.8323 319.0927 -15517.8783 -15517.4618 314.7802 PRESSURE: 22950 0 0 0 0 0 0 0 0 0 GPRESSURE: 22950 0 0 0 0 0 0 0 0 0 PRESSAVG: 22950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22950 0 0 0 0 0 0 0 0 0 ENERGY: 22950 236.4198 666.0820 304.8515 41.4864 -22729.0265 1590.8699 3.4501 0.0000 4350.0062 -15535.8607 313.5462 -15518.0346 -15517.2126 315.0646 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 3251.06, 0.14144/step Wall: 3255.46, 0.141437/step, 18.7404 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 23000 238.0107 686.3017 301.4836 41.0241 -22710.0207 1525.0749 2.5519 0.0000 4380.1948 -15535.3791 315.7222 -15517.4078 -15517.4193 315.9242 PRESSURE: 23050 0 0 0 0 0 0 0 0 0 GPRESSURE: 23050 0 0 0 0 0 0 0 0 0 PRESSAVG: 23050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23050 0 0 0 0 0 0 0 0 0 ENERGY: 23050 227.5186 708.3136 299.7211 42.5482 -22751.1457 1606.2531 4.6989 0.0000 4327.9919 -15534.1003 311.9594 -15515.7589 -15517.0024 313.2275 PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 255.4784 669.4117 308.4464 34.1595 -22784.6849 1583.1381 3.8289 0.0000 4392.5651 -15537.6567 316.6138 -15520.2660 -15517.5615 315.2092 PRESSURE: 23150 0 0 0 0 0 0 0 0 0 GPRESSURE: 23150 0 0 0 0 0 0 0 0 0 PRESSAVG: 23150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23150 0 0 0 0 0 0 0 0 0 ENERGY: 23150 228.8160 682.7827 317.8233 42.3604 -22917.8241 1667.8543 2.2516 0.0000 4441.2655 -15534.6703 320.1241 -15516.4401 -15516.5758 317.0100 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 218.6533 699.4312 313.0706 38.1162 -22793.1783 1637.6786 4.5247 0.0000 4348.0614 -15533.6424 313.4060 -15515.1439 -15516.9458 317.7772 PRESSURE: 23250 0 0 0 0 0 0 0 0 0 GPRESSURE: 23250 0 0 0 0 0 0 0 0 0 PRESSAVG: 23250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23250 0 0 0 0 0 0 0 0 0 ENERGY: 23250 236.5830 701.3686 308.7858 42.4960 -22687.8491 1514.8291 3.6971 0.0000 4345.8077 -15534.2818 313.2436 -15516.1036 -15517.1875 315.1549 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 222.4997 674.0929 299.3116 39.5934 -22813.0035 1598.6033 4.0583 0.0000 4438.0518 -15536.7924 319.8925 -15519.1501 -15517.4791 314.0580 PRESSURE: 23350 0 0 0 0 0 0 0 0 0 GPRESSURE: 23350 0 0 0 0 0 0 0 0 0 PRESSAVG: 23350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23350 0 0 0 0 0 0 0 0 0 ENERGY: 23350 209.6743 700.5490 318.1001 43.7494 -23016.9294 1728.6814 4.7777 0.0000 4474.5671 -15536.8304 322.5245 -15519.2426 -15517.5670 316.6545 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 233.2947 679.2391 304.1773 41.8883 -22715.2882 1539.2657 3.0814 0.0000 4378.3699 -15535.9718 315.5906 -15517.9533 -15517.3132 315.9617 PRESSURE: 23450 0 0 0 0 0 0 0 0 0 GPRESSURE: 23450 0 0 0 0 0 0 0 0 0 PRESSAVG: 23450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23450 0 0 0 0 0 0 0 0 0 ENERGY: 23450 233.9661 707.5928 314.4393 42.3446 -22641.8773 1502.7567 5.1986 0.0000 4300.0672 -15535.5119 309.9466 -15517.5870 -15517.0428 310.6255 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 TIMING: 23500 CPU: 3322.47, 0.142826/step Wall: 3326.86, 0.142805/step, 18.9019 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 23500 224.0989 686.6597 301.1328 44.5569 -22669.3127 1586.5359 2.2777 0.0000 4287.9027 -15536.1482 309.0698 -15518.2565 -15517.6109 311.2207 PRESSURE: 23550 0 0 0 0 0 0 0 0 0 GPRESSURE: 23550 0 0 0 0 0 0 0 0 0 PRESSAVG: 23550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23550 0 0 0 0 0 0 0 0 0 ENERGY: 23550 234.3348 718.7080 305.3582 38.7378 -22700.3291 1481.5390 4.7705 0.0000 4381.5668 -15535.3142 315.8211 -15517.2196 -15517.3236 311.1967 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 207.8777 700.8414 309.7315 39.1645 -22778.1376 1624.9796 4.2078 0.0000 4354.6476 -15536.6874 313.8807 -15518.6881 -15517.6285 311.8194 PRESSURE: 23650 0 0 0 0 0 0 0 0 0 GPRESSURE: 23650 0 0 0 0 0 0 0 0 0 PRESSAVG: 23650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23650 0 0 0 0 0 0 0 0 0 ENERGY: 23650 211.4682 689.3078 293.6360 37.2339 -22723.0340 1594.3589 7.7303 0.0000 4353.0505 -15536.2484 313.7656 -15518.4626 -15517.1177 311.9238 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 221.6821 699.7574 290.0310 34.5100 -22741.6567 1549.6849 3.3412 0.0000 4406.5435 -15536.1066 317.6214 -15518.0388 -15517.4625 313.8430 PRESSURE: 23750 0 0 0 0 0 0 0 0 0 GPRESSURE: 23750 0 0 0 0 0 0 0 0 0 PRESSAVG: 23750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23750 0 0 0 0 0 0 0 0 0 ENERGY: 23750 215.2294 672.1382 297.9262 33.2610 -22669.7128 1529.7308 1.0395 0.0000 4384.2573 -15536.1303 316.0150 -15518.4302 -15516.6639 312.6907 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 219.1020 720.8320 300.0352 36.7925 -22745.7619 1619.2532 4.8920 0.0000 4310.7467 -15534.1084 310.7164 -15515.4828 -15517.2978 313.4044 PRESSURE: 23850 0 0 0 0 0 0 0 0 0 GPRESSURE: 23850 0 0 0 0 0 0 0 0 0 PRESSAVG: 23850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23850 0 0 0 0 0 0 0 0 0 ENERGY: 23850 242.3125 706.9906 296.0539 54.5602 -22805.3057 1608.1951 6.2338 0.0000 4355.7462 -15535.2134 313.9599 -15517.1859 -15516.9100 314.9770 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 242.0755 694.3073 296.1974 45.0719 -22803.3987 1620.3303 4.8868 0.0000 4365.6843 -15534.8453 314.6763 -15516.6620 -15517.3080 315.6592 PRESSURE: 23950 0 0 0 0 0 0 0 0 0 GPRESSURE: 23950 0 0 0 0 0 0 0 0 0 PRESSAVG: 23950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23950 0 0 0 0 0 0 0 0 0 ENERGY: 23950 222.5164 707.1477 305.3023 42.8151 -22735.9144 1597.1503 2.6509 0.0000 4321.8560 -15536.4757 311.5171 -15518.9351 -15516.9979 313.7692 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 3393.2, 0.141454/step Wall: 3397.58, 0.141437/step, 18.7011 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24000 250.1494 723.7774 291.5764 44.7468 -22787.4428 1596.3394 2.5046 0.0000 4344.0215 -15534.3274 313.1148 -15516.0800 -15516.8313 310.1944 PRESSURE: 24050 0 0 0 0 0 0 0 0 0 GPRESSURE: 24050 0 0 0 0 0 0 0 0 0 PRESSAVG: 24050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24050 0 0 0 0 0 0 0 0 0 ENERGY: 24050 230.7182 708.4840 305.6230 39.3831 -22827.8829 1659.3247 3.7507 0.0000 4346.5483 -15534.0509 313.2969 -15515.4568 -15517.0912 315.2302 PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 234.6210 686.7648 307.1195 42.2343 -22865.7716 1648.1692 1.3023 0.0000 4409.2206 -15536.3398 317.8143 -15518.4716 -15517.2576 313.9719 PRESSURE: 24150 0 0 0 0 0 0 0 0 0 GPRESSURE: 24150 0 0 0 0 0 0 0 0 0 PRESSAVG: 24150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24150 0 0 0 0 0 0 0 0 0 ENERGY: 24150 224.6813 712.2360 302.8369 45.3385 -22708.7710 1556.3748 3.2126 0.0000 4329.8626 -15534.2282 312.0942 -15515.5936 -15517.1342 313.1928 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 245.8658 715.1448 302.2136 39.8325 -22821.7112 1598.4576 5.6863 0.0000 4379.0152 -15535.4954 315.6371 -15517.0638 -15517.3421 315.4837 PRESSURE: 24250 0 0 0 0 0 0 0 0 0 GPRESSURE: 24250 0 0 0 0 0 0 0 0 0 PRESSAVG: 24250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24250 0 0 0 0 0 0 0 0 0 ENERGY: 24250 221.0495 705.7036 296.5136 37.6016 -22694.3249 1560.6485 2.4914 0.0000 4335.0778 -15535.2389 312.4702 -15517.1287 -15517.1381 312.0568 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 235.8904 701.4797 315.7502 42.9506 -22823.9407 1590.9474 3.1271 0.0000 4398.1120 -15535.6833 317.0136 -15517.5918 -15517.3102 315.2597 PRESSURE: 24350 0 0 0 0 0 0 0 0 0 GPRESSURE: 24350 0 0 0 0 0 0 0 0 0 PRESSAVG: 24350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24350 0 0 0 0 0 0 0 0 0 ENERGY: 24350 247.7914 690.1764 310.6062 46.1636 -22719.2600 1553.8748 2.1929 0.0000 4333.6169 -15534.8377 312.3649 -15516.7759 -15517.0829 314.2953 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 251.2086 687.8328 301.9777 37.3983 -22764.5750 1531.3204 3.4317 0.0000 4414.8950 -15536.5105 318.2233 -15518.8281 -15517.2513 313.2876 PRESSURE: 24450 0 0 0 0 0 0 0 0 0 GPRESSURE: 24450 0 0 0 0 0 0 0 0 0 PRESSAVG: 24450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24450 0 0 0 0 0 0 0 0 0 ENERGY: 24450 244.3158 741.1473 306.0038 39.6810 -22908.2319 1685.9072 2.0208 0.0000 4354.4387 -15534.7173 313.8657 -15516.3727 -15516.9516 313.3410 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 TIMING: 24500 CPU: 3464.05, 0.141702/step Wall: 3468.74, 0.142321/step, 18.7983 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 24500 234.6989 703.1820 311.4204 36.3046 -22832.8400 1662.2689 4.0834 0.0000 4345.1013 -15535.7803 313.1926 -15517.7136 -15517.1071 312.1205 PRESSURE: 24550 0 0 0 0 0 0 0 0 0 GPRESSURE: 24550 0 0 0 0 0 0 0 0 0 PRESSAVG: 24550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24550 0 0 0 0 0 0 0 0 0 ENERGY: 24550 231.4088 655.9977 316.0833 44.5890 -22901.9006 1740.5050 6.3050 0.0000 4370.8342 -15536.1776 315.0475 -15518.0713 -15517.3244 312.9826 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 246.8595 724.3377 311.0879 45.8050 -22731.3287 1563.4134 2.6485 0.0000 4303.5996 -15533.5770 310.2012 -15514.8376 -15516.7349 313.2050 PRESSURE: 24650 0 0 0 0 0 0 0 0 0 GPRESSURE: 24650 0 0 0 0 0 0 0 0 0 PRESSAVG: 24650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24650 0 0 0 0 0 0 0 0 0 ENERGY: 24650 245.1849 720.7263 305.1204 51.3337 -22864.4091 1695.1930 4.0553 0.0000 4306.6271 -15536.1684 310.4194 -15518.0303 -15517.3638 311.6123 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 245.2924 726.4982 291.7239 39.5617 -22842.6376 1634.0858 4.4407 0.0000 4365.6362 -15535.3987 314.6728 -15516.7497 -15517.2133 313.3500 PRESSURE: 24750 0 0 0 0 0 0 0 0 0 GPRESSURE: 24750 0 0 0 0 0 0 0 0 0 PRESSAVG: 24750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24750 0 0 0 0 0 0 0 0 0 ENERGY: 24750 244.7249 715.4337 301.7558 42.0112 -22669.3341 1560.0993 5.3962 0.0000 4265.3911 -15534.5220 307.4472 -15515.9259 -15516.7488 312.8542 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 253.2622 675.9223 304.4241 41.3162 -22811.4803 1651.5375 4.1748 0.0000 4345.5527 -15535.2903 313.2252 -15516.5881 -15517.4439 309.7518 PRESSURE: 24850 0 0 0 0 0 0 0 0 0 GPRESSURE: 24850 0 0 0 0 0 0 0 0 0 PRESSAVG: 24850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24850 0 0 0 0 0 0 0 0 0 ENERGY: 24850 251.2162 709.5422 308.8082 40.5222 -23001.1529 1759.1910 3.4949 0.0000 4393.7065 -15534.6718 316.6961 -15515.7754 -15517.2559 314.4850 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 242.6970 699.6057 321.2607 44.9329 -22904.3960 1722.6371 2.5985 0.0000 4336.3837 -15534.2804 312.5643 -15515.1615 -15517.1122 317.7050 PRESSURE: 24950 0 0 0 0 0 0 0 0 0 GPRESSURE: 24950 0 0 0 0 0 0 0 0 0 PRESSAVG: 24950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24950 0 0 0 0 0 0 0 0 0 ENERGY: 24950 245.0720 720.8262 294.1272 43.3558 -22797.4493 1609.5252 7.0849 0.0000 4341.8538 -15535.6041 312.9586 -15517.0585 -15517.1396 314.9172 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 3534.79, 0.141478/step Wall: 3539.47, 0.141458/step, 18.6646 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 25000 233.0413 728.4884 308.9083 44.2793 -22875.6167 1634.8009 5.2213 0.0000 4385.5340 -15535.3432 316.1070 -15516.6933 -15516.8792 313.6210 PRESSURE: 25050 0 0 0 0 0 0 0 0 0 GPRESSURE: 25050 0 0 0 0 0 0 0 0 0 PRESSAVG: 25050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25050 0 0 0 0 0 0 0 0 0 ENERGY: 25050 229.0180 709.1478 304.2013 40.8411 -22795.7091 1647.6022 3.5043 0.0000 4325.2114 -15536.1831 311.7590 -15517.9202 -15517.1903 313.2820 PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 243.5171 699.8131 303.7135 44.7520 -22791.9968 1573.6571 2.3370 0.0000 4387.5276 -15536.6795 316.2507 -15518.6302 -15516.7528 314.4291 PRESSURE: 25150 0 0 0 0 0 0 0 0 0 GPRESSURE: 25150 0 0 0 0 0 0 0 0 0 PRESSAVG: 25150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25150 0 0 0 0 0 0 0 0 0 ENERGY: 25150 240.8140 714.1217 322.0720 39.5776 -22683.2104 1537.0107 4.3251 0.0000 4290.6102 -15534.6791 309.2650 -15516.1552 -15516.5974 313.1186 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 248.6577 710.9254 299.1400 39.9155 -22804.6349 1601.2973 2.0530 0.0000 4367.3685 -15535.2775 314.7977 -15516.5898 -15517.4471 314.9624 PRESSURE: 25250 0 0 0 0 0 0 0 0 0 GPRESSURE: 25250 0 0 0 0 0 0 0 0 0 PRESSAVG: 25250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25250 0 0 0 0 0 0 0 0 0 ENERGY: 25250 246.4141 713.1238 304.1815 42.3822 -22877.5362 1674.0038 3.5310 0.0000 4358.7477 -15535.1521 314.1763 -15516.4138 -15516.6583 316.4222 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 232.4572 703.8446 311.4450 49.6980 -22899.5423 1669.0966 4.7130 0.0000 4392.2552 -15536.0327 316.5915 -15517.4006 -15517.3725 316.8632 PRESSURE: 25350 0 0 0 0 0 0 0 0 0 GPRESSURE: 25350 0 0 0 0 0 0 0 0 0 PRESSAVG: 25350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25350 0 0 0 0 0 0 0 0 0 ENERGY: 25350 242.3741 735.3048 319.4260 43.6291 -22790.9198 1559.3539 7.5155 0.0000 4348.8804 -15534.4359 313.4650 -15515.6683 -15516.4587 315.8422 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 262.3101 722.3527 349.1976 42.1582 -22859.7801 1556.3931 3.4596 0.0000 4388.9968 -15534.9119 316.3566 -15516.1928 -15516.9163 313.3078 PRESSURE: 25450 0 0 0 0 0 0 0 0 0 GPRESSURE: 25450 0 0 0 0 0 0 0 0 0 PRESSAVG: 25450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25450 0 0 0 0 0 0 0 0 0 ENERGY: 25450 262.2679 683.1595 316.9775 41.7931 -22798.6703 1588.8711 4.3174 0.0000 4366.0634 -15535.2203 314.7036 -15516.4289 -15517.2116 316.5668 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 TIMING: 25500 CPU: 3605.43, 0.141291/step Wall: 3610.11, 0.141271/step, 18.6203 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 25500 239.6666 714.5432 310.5619 38.5691 -22778.9169 1576.4575 1.8964 0.0000 4361.7080 -15535.5142 314.3896 -15516.6036 -15517.3384 315.9281 PRESSURE: 25550 0 0 0 0 0 0 0 0 0 GPRESSURE: 25550 0 0 0 0 0 0 0 0 0 PRESSAVG: 25550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25550 0 0 0 0 0 0 0 0 0 ENERGY: 25550 243.8005 709.7289 307.0821 49.7963 -22880.2232 1674.2747 2.4602 0.0000 4356.4114 -15536.6692 314.0079 -15518.1342 -15516.6895 316.8475 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 250.5356 703.5676 309.9439 43.4554 -22812.2823 1611.0577 2.9279 0.0000 4355.6390 -15535.1551 313.9522 -15516.3578 -15516.5441 317.1104 PRESSURE: 25650 0 0 0 0 0 0 0 0 0 GPRESSURE: 25650 0 0 0 0 0 0 0 0 0 PRESSAVG: 25650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25650 0 0 0 0 0 0 0 0 0 ENERGY: 25650 266.1444 718.8763 304.3683 38.2522 -22778.0964 1542.4713 3.8512 0.0000 4368.2941 -15535.8386 314.8644 -15517.2339 -15516.8590 314.4782 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 238.6851 738.0128 318.1425 42.5758 -22800.0111 1600.0702 3.8308 0.0000 4323.0712 -15535.6228 311.6047 -15516.9063 -15516.7916 314.3731 PRESSURE: 25750 0 0 0 0 0 0 0 0 0 GPRESSURE: 25750 0 0 0 0 0 0 0 0 0 PRESSAVG: 25750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25750 0 0 0 0 0 0 0 0 0 ENERGY: 25750 241.5341 687.2815 313.2504 36.6371 -22735.3596 1553.1841 4.9822 0.0000 4361.3928 -15537.0974 314.3669 -15519.0316 -15517.2022 311.9213 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 244.7734 712.1518 312.3255 39.5313 -22671.3980 1486.5147 4.5311 0.0000 4336.2108 -15535.3595 312.5518 -15516.6956 -15516.9162 313.1166 PRESSURE: 25850 0 0 0 0 0 0 0 0 0 GPRESSURE: 25850 0 0 0 0 0 0 0 0 0 PRESSAVG: 25850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25850 0 0 0 0 0 0 0 0 0 ENERGY: 25850 249.5835 704.7104 314.4502 45.6945 -22685.3084 1520.7285 2.5484 0.0000 4311.2271 -15536.3657 310.7510 -15517.8872 -15517.2096 312.2410 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 247.6246 747.9573 316.3702 36.0646 -22977.5474 1732.5297 4.8195 0.0000 4357.1802 -15535.0013 314.0633 -15515.9341 -15517.0310 314.1203 PRESSURE: 25950 0 0 0 0 0 0 0 0 0 GPRESSURE: 25950 0 0 0 0 0 0 0 0 0 PRESSAVG: 25950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25950 0 0 0 0 0 0 0 0 0 ENERGY: 25950 254.4947 724.3999 302.0873 36.4414 -22700.1058 1489.9791 3.4829 0.0000 4352.4085 -15536.8120 313.7193 -15518.4291 -15517.0218 313.9357 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 3676.23, 0.141596/step Wall: 3680.89, 0.141577/step, 18.641 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 26000 249.6011 727.6918 317.9530 45.7981 -22791.8067 1557.4384 3.0377 0.0000 4354.6272 -15535.6594 313.8793 -15517.1227 -15517.0522 312.7006 PRESSURE: 26050 0 0 0 0 0 0 0 0 0 GPRESSURE: 26050 0 0 0 0 0 0 0 0 0 PRESSAVG: 26050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26050 0 0 0 0 0 0 0 0 0 ENERGY: 26050 249.0359 741.3008 325.9260 45.1527 -22824.6632 1580.2442 6.0356 0.0000 4342.3353 -15534.6328 312.9933 -15515.6366 -15516.6837 314.9936 PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 248.1347 729.5785 299.2274 38.3269 -22743.7186 1544.1067 8.2693 0.0000 4340.5618 -15535.5133 312.8654 -15516.8196 -15516.7943 313.1612 PRESSURE: 26150 0 0 0 0 0 0 0 0 0 GPRESSURE: 26150 0 0 0 0 0 0 0 0 0 PRESSAVG: 26150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26150 0 0 0 0 0 0 0 0 0 ENERGY: 26150 258.0545 691.6867 306.4944 45.7512 -22744.0265 1549.8334 5.4710 0.0000 4350.8335 -15535.9019 313.6058 -15517.2910 -15517.2284 313.7960 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 252.2885 723.8655 299.0250 40.8994 -22969.8197 1703.5060 8.2419 0.0000 4405.5214 -15536.4719 317.5477 -15517.5787 -15517.1509 315.7956 PRESSURE: 26250 0 0 0 0 0 0 0 0 0 GPRESSURE: 26250 0 0 0 0 0 0 0 0 0 PRESSAVG: 26250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26250 0 0 0 0 0 0 0 0 0 ENERGY: 26250 240.1311 744.4683 283.1449 43.7941 -22901.3369 1687.1771 5.3717 0.0000 4362.2438 -15535.0060 314.4283 -15515.7630 -15516.7653 315.0904 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 247.8655 702.4675 288.7551 40.6621 -22890.6109 1654.2906 3.8856 0.0000 4414.3228 -15538.3617 318.1821 -15520.3202 -15516.8440 315.5054 PRESSURE: 26350 0 0 0 0 0 0 0 0 0 GPRESSURE: 26350 0 0 0 0 0 0 0 0 0 PRESSAVG: 26350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26350 0 0 0 0 0 0 0 0 0 ENERGY: 26350 239.2464 713.5673 300.6060 38.9078 -22817.2005 1573.0907 5.3296 0.0000 4409.6315 -15536.8211 317.8439 -15518.4602 -15516.8914 314.5550 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 239.4812 712.8438 304.4188 47.4141 -22863.9298 1645.3782 4.4888 0.0000 4375.2677 -15534.6372 315.3670 -15515.6883 -15516.6246 316.6290 PRESSURE: 26450 0 0 0 0 0 0 0 0 0 GPRESSURE: 26450 0 0 0 0 0 0 0 0 0 PRESSAVG: 26450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26450 0 0 0 0 0 0 0 0 0 ENERGY: 26450 236.6490 713.7398 315.6113 37.4569 -22832.2533 1574.4274 6.0293 0.0000 4412.8002 -15535.5394 318.0723 -15516.7551 -15517.0185 315.4770 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 TIMING: 26500 CPU: 3747.31, 0.14215/step Wall: 3752.28, 0.142773/step, 18.7786 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 26500 241.7060 716.7972 294.0182 55.5040 -23002.9966 1663.5964 2.1591 0.0000 4492.5127 -15536.7031 323.8180 -15518.2774 -15517.1602 318.4832 PRESSURE: 26550 0 0 0 0 0 0 0 0 0 GPRESSURE: 26550 0 0 0 0 0 0 0 0 0 PRESSAVG: 26550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26550 0 0 0 0 0 0 0 0 0 ENERGY: 26550 240.1172 750.2121 292.9545 52.6631 -22983.9882 1706.3748 3.0598 0.0000 4405.9494 -15532.6573 317.5785 -15513.0480 -15516.4824 318.4233 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 237.3731 732.6171 291.6444 36.3568 -22802.9661 1569.5338 4.4516 0.0000 4394.4558 -15536.5335 316.7501 -15518.4412 -15516.5805 317.6725 PRESSURE: 26650 0 0 0 0 0 0 0 0 0 GPRESSURE: 26650 0 0 0 0 0 0 0 0 0 PRESSAVG: 26650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26650 0 0 0 0 0 0 0 0 0 ENERGY: 26650 238.0274 704.6751 294.3259 44.0914 -22885.2366 1671.6403 3.0262 0.0000 4392.3198 -15537.1305 316.5961 -15518.9515 -15517.2249 316.5121 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 225.5958 729.5873 308.1661 40.7544 -22801.6858 1594.2331 6.6283 0.0000 4361.7999 -15534.9210 314.3963 -15515.9408 -15517.0707 314.1988 PRESSURE: 26750 0 0 0 0 0 0 0 0 0 GPRESSURE: 26750 0 0 0 0 0 0 0 0 0 PRESSAVG: 26750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26750 0 0 0 0 0 0 0 0 0 ENERGY: 26750 241.3434 701.9288 300.6909 31.5934 -22711.0001 1561.8799 8.1518 0.0000 4330.4859 -15534.9261 312.1392 -15516.1670 -15517.0114 314.5302 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 213.3575 699.5583 293.7138 48.7672 -22868.1370 1639.5519 5.9173 0.0000 4429.8396 -15537.4315 319.3005 -15519.5458 -15517.1811 313.0748 PRESSURE: 26850 0 0 0 0 0 0 0 0 0 GPRESSURE: 26850 0 0 0 0 0 0 0 0 0 PRESSAVG: 26850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26850 0 0 0 0 0 0 0 0 0 ENERGY: 26850 227.0101 725.6997 298.9426 50.0573 -22686.6664 1589.1798 3.8603 0.0000 4258.0657 -15533.8508 306.9192 -15515.0121 -15516.6242 314.5514 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 229.6613 735.8592 295.7016 36.1919 -22673.4942 1507.3771 5.4841 0.0000 4326.7543 -15536.4648 311.8702 -15518.5217 -15516.7859 314.0297 PRESSURE: 26950 0 0 0 0 0 0 0 0 0 GPRESSURE: 26950 0 0 0 0 0 0 0 0 0 PRESSAVG: 26950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26950 0 0 0 0 0 0 0 0 0 ENERGY: 26950 245.8024 687.0632 300.4242 37.2509 -22885.5198 1666.7947 5.2916 0.0000 4405.6470 -15537.2458 317.5567 -15519.1675 -15517.5281 312.7255 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 3818.15, 0.141688/step Wall: 3823.11, 0.141667/step, 18.6135 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 27000 236.4226 711.2107 307.2408 46.2272 -22883.5003 1639.8976 4.1826 0.0000 4402.1050 -15536.2139 317.3014 -15518.0722 -15516.7897 315.2922 PRESSURE: 27050 0 0 0 0 0 0 0 0 0 GPRESSURE: 27050 0 0 0 0 0 0 0 0 0 PRESSAVG: 27050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27050 0 0 0 0 0 0 0 0 0 ENERGY: 27050 232.7810 750.6617 298.9585 48.5974 -22779.3813 1563.3119 2.8629 0.0000 4348.0210 -15534.1869 313.4031 -15515.3682 -15516.8357 312.3947 PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 236.7927 721.0672 321.1794 39.9148 -23048.0850 1735.2696 3.0220 0.0000 4453.6212 -15537.2179 321.0147 -15519.1950 -15517.0526 318.4442 PRESSURE: 27150 0 0 0 0 0 0 0 0 0 GPRESSURE: 27150 0 0 0 0 0 0 0 0 0 PRESSAVG: 27150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27150 0 0 0 0 0 0 0 0 0 ENERGY: 27150 225.1027 706.0431 294.8124 37.4004 -22708.3751 1570.6152 4.1884 0.0000 4335.1432 -15535.0697 312.4749 -15516.6873 -15516.1668 318.3201 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 213.6048 700.4970 288.3364 41.7649 -22920.1410 1775.5580 5.0161 0.0000 4359.6274 -15535.7363 314.2397 -15516.8397 -15518.0006 315.5963 PRESSURE: 27250 0 0 0 0 0 0 0 0 0 GPRESSURE: 27250 0 0 0 0 0 0 0 0 0 PRESSAVG: 27250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27250 0 0 0 0 0 0 0 0 0 ENERGY: 27250 244.6760 732.4783 297.2437 43.1425 -22849.8646 1636.9975 6.8319 0.0000 4353.2976 -15535.1971 313.7834 -15516.4134 -15517.0015 313.8211 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 243.7547 747.6845 299.0384 43.5177 -22786.6729 1642.0888 3.9826 0.0000 4272.7286 -15533.8777 307.9761 -15514.9640 -15516.5602 311.4653 PRESSURE: 27350 0 0 0 0 0 0 0 0 0 GPRESSURE: 27350 0 0 0 0 0 0 0 0 0 PRESSAVG: 27350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27350 0 0 0 0 0 0 0 0 0 ENERGY: 27350 238.3470 734.2295 284.6082 39.5482 -22855.2112 1604.6853 8.2664 0.0000 4408.8813 -15536.6455 317.7899 -15518.8139 -15516.3796 312.4643 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 246.8917 710.1789 295.2428 41.0503 -22835.3535 1664.8456 5.0746 0.0000 4337.8673 -15534.2021 312.6712 -15515.3212 -15517.1431 314.9171 PRESSURE: 27450 0 0 0 0 0 0 0 0 0 GPRESSURE: 27450 0 0 0 0 0 0 0 0 0 PRESSAVG: 27450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27450 0 0 0 0 0 0 0 0 0 ENERGY: 27450 224.8310 724.8911 299.5058 47.5933 -22909.4155 1710.3883 3.0631 0.0000 4364.0959 -15535.0469 314.5618 -15516.3268 -15517.4164 315.7122 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 TIMING: 27500 CPU: 3889.06, 0.141814/step Wall: 3894.01, 0.141796/step, 18.6108 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 27500 249.8768 685.9328 300.8649 38.2863 -22784.6672 1637.7433 2.9965 0.0000 4334.0610 -15534.9057 312.3969 -15516.2396 -15517.2010 311.1885 PRESSURE: 27550 0 0 0 0 0 0 0 0 0 GPRESSURE: 27550 0 0 0 0 0 0 0 0 0 PRESSAVG: 27550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27550 0 0 0 0 0 0 0 0 0 ENERGY: 27550 238.0992 736.6653 306.7305 34.9399 -22708.4184 1548.0699 4.8760 0.0000 4302.9985 -15536.0389 310.1579 -15517.8670 -15517.2941 311.3133 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 241.3834 734.3818 304.2378 42.7879 -22764.8135 1559.0083 4.3964 0.0000 4344.2054 -15534.4125 313.1281 -15515.9458 -15516.6449 312.7588 PRESSURE: 27650 0 0 0 0 0 0 0 0 0 GPRESSURE: 27650 0 0 0 0 0 0 0 0 0 PRESSAVG: 27650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27650 0 0 0 0 0 0 0 0 0 ENERGY: 27650 229.2448 709.6891 300.9875 35.4477 -22758.4687 1581.6148 7.3675 0.0000 4358.6726 -15535.4447 314.1709 -15517.1463 -15516.6704 314.4501 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 241.4258 725.7666 285.7395 36.5408 -22743.1768 1544.1638 2.7759 0.0000 4370.8519 -15535.9126 315.0487 -15517.8689 -15517.0745 311.1562 PRESSURE: 27750 0 0 0 0 0 0 0 0 0 GPRESSURE: 27750 0 0 0 0 0 0 0 0 0 PRESSAVG: 27750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27750 0 0 0 0 0 0 0 0 0 ENERGY: 27750 239.5302 743.1424 301.9773 44.3145 -22740.1310 1566.2492 1.3034 0.0000 4309.3360 -15534.2780 310.6147 -15515.7184 -15516.8657 310.1168 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 235.2273 753.5314 301.1006 50.2550 -22796.7034 1543.9637 4.3089 0.0000 4374.3447 -15533.9718 315.3005 -15515.3659 -15516.8686 314.6314 PRESSURE: 27850 0 0 0 0 0 0 0 0 0 GPRESSURE: 27850 0 0 0 0 0 0 0 0 0 PRESSAVG: 27850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27850 0 0 0 0 0 0 0 0 0 ENERGY: 27850 256.2103 736.3270 299.7717 44.4368 -22963.9059 1746.7149 3.7640 0.0000 4343.1051 -15533.5762 313.0488 -15514.6088 -15517.1236 313.1218 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 236.4008 682.8681 306.6563 45.5642 -22857.8830 1683.6209 2.4526 0.0000 4363.8111 -15536.5089 314.5412 -15518.5782 -15517.0646 314.1775 PRESSURE: 27950 0 0 0 0 0 0 0 0 0 GPRESSURE: 27950 0 0 0 0 0 0 0 0 0 PRESSAVG: 27950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27950 0 0 0 0 0 0 0 0 0 ENERGY: 27950 253.5734 681.7982 295.0448 37.1372 -22827.2752 1613.6270 1.5391 0.0000 4407.8868 -15536.6687 317.7182 -15518.6437 -15517.2417 313.0925 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 3959.79, 0.14146/step Wall: 3964.73, 0.141442/step, 18.5446 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28000 248.4300 731.4162 308.1656 40.9418 -22850.1022 1608.4415 1.9538 0.0000 4376.8551 -15533.8982 315.4814 -15514.8815 -15516.5971 315.3302 PRESSURE: 28050 0 0 0 0 0 0 0 0 0 GPRESSURE: 28050 0 0 0 0 0 0 0 0 0 PRESSAVG: 28050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28050 0 0 0 0 0 0 0 0 0 ENERGY: 28050 231.5506 776.3419 309.5991 46.8400 -22815.8849 1646.1871 3.5057 0.0000 4268.5386 -15533.3219 307.6740 -15514.0659 -15516.7831 313.5130 PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 241.2181 740.8093 295.9804 43.4360 -22847.5796 1617.3758 4.1051 0.0000 4369.0179 -15535.6370 314.9165 -15516.9628 -15517.2975 312.7676 PRESSURE: 28150 0 0 0 0 0 0 0 0 0 GPRESSURE: 28150 0 0 0 0 0 0 0 0 0 PRESSAVG: 28150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28150 0 0 0 0 0 0 0 0 0 ENERGY: 28150 243.7538 698.8286 289.9292 36.6021 -22862.2602 1569.1900 4.3713 0.0000 4483.2709 -15536.3144 323.1518 -15517.9783 -15517.0246 314.3874 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 239.5468 712.6196 298.8105 46.7009 -22810.1369 1654.0655 5.0805 0.0000 4319.1207 -15534.1923 311.3200 -15515.3298 -15516.8883 316.1418 PRESSURE: 28250 0 0 0 0 0 0 0 0 0 GPRESSURE: 28250 0 0 0 0 0 0 0 0 0 PRESSAVG: 28250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28250 0 0 0 0 0 0 0 0 0 ENERGY: 28250 225.4535 699.2983 286.1682 54.3674 -22731.3836 1592.9064 5.3402 0.0000 4332.2098 -15535.6398 312.2634 -15517.1255 -15516.8865 314.6273 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 230.3283 692.3611 305.2434 45.5155 -22848.2915 1615.3763 8.0367 0.0000 4414.7860 -15536.6442 318.2155 -15518.3415 -15517.4133 314.9465 PRESSURE: 28350 0 0 0 0 0 0 0 0 0 GPRESSURE: 28350 0 0 0 0 0 0 0 0 0 PRESSAVG: 28350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28350 0 0 0 0 0 0 0 0 0 ENERGY: 28350 238.3599 728.9752 287.8134 31.6619 -22983.0665 1651.5066 4.4522 0.0000 4503.0821 -15537.2152 324.5798 -15519.2055 -15517.0923 317.3782 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 248.5446 732.5460 308.3121 50.3364 -22864.7948 1634.1426 5.2607 0.0000 4351.1087 -15534.5436 313.6257 -15515.7813 -15516.7272 317.4923 PRESSURE: 28450 0 0 0 0 0 0 0 0 0 GPRESSURE: 28450 0 0 0 0 0 0 0 0 0 PRESSAVG: 28450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28450 0 0 0 0 0 0 0 0 0 ENERGY: 28450 213.9752 718.4512 307.9580 42.8266 -22764.9147 1605.9806 3.0098 0.0000 4338.3886 -15534.3247 312.7088 -15515.4675 -15516.6605 316.6519 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 TIMING: 28500 CPU: 4030.58, 0.141588/step Wall: 4035.85, 0.142232/step, 18.6285 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 28500 223.8614 706.8182 286.6339 44.1098 -22887.5932 1703.3027 6.6598 0.0000 4379.9557 -15536.2516 315.7049 -15518.1113 -15516.7598 315.8889 PRESSURE: 28550 0 0 0 0 0 0 0 0 0 GPRESSURE: 28550 0 0 0 0 0 0 0 0 0 PRESSAVG: 28550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28550 0 0 0 0 0 0 0 0 0 ENERGY: 28550 236.8653 709.6377 297.4394 43.0200 -22801.1897 1630.3137 5.0056 0.0000 4345.1523 -15533.7559 313.1963 -15514.8491 -15516.8695 316.0880 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 212.7172 734.6261 292.1404 40.3629 -22723.6452 1539.4842 8.6924 0.0000 4360.0205 -15535.6015 314.2680 -15517.2639 -15517.0364 313.7525 PRESSURE: 28650 0 0 0 0 0 0 0 0 0 GPRESSURE: 28650 0 0 0 0 0 0 0 0 0 PRESSAVG: 28650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28650 0 0 0 0 0 0 0 0 0 ENERGY: 28650 234.3806 742.8500 300.6519 44.6550 -22698.5393 1516.5162 2.7243 0.0000 4322.4106 -15534.3507 311.5571 -15515.5079 -15516.6732 313.4800 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 247.3044 721.7480 302.4210 45.3870 -22818.3134 1573.2346 5.6027 0.0000 4385.4795 -15537.1363 316.1031 -15519.2554 -15517.1416 314.3632 PRESSURE: 28750 0 0 0 0 0 0 0 0 0 GPRESSURE: 28750 0 0 0 0 0 0 0 0 0 PRESSAVG: 28750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28750 0 0 0 0 0 0 0 0 0 ENERGY: 28750 243.1171 709.6076 301.4793 42.4430 -22780.5139 1582.8860 2.5436 0.0000 4363.5811 -15534.8561 314.5247 -15516.2659 -15516.9091 314.0555 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 246.9583 705.4533 271.3094 35.2351 -22795.1470 1612.9848 1.8019 0.0000 4384.6330 -15536.7710 316.0421 -15518.7964 -15516.9354 315.3978 PRESSURE: 28850 0 0 0 0 0 0 0 0 0 GPRESSURE: 28850 0 0 0 0 0 0 0 0 0 PRESSAVG: 28850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28850 0 0 0 0 0 0 0 0 0 ENERGY: 28850 245.3691 699.6153 291.2074 43.0663 -22878.0970 1621.3909 4.7506 0.0000 4437.5151 -15535.1823 319.8538 -15516.5249 -15517.0464 313.4281 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 225.1699 744.3149 299.6453 37.7712 -22864.3396 1650.9289 1.8529 0.0000 4370.3897 -15534.2668 315.0154 -15515.2210 -15516.9976 318.2654 PRESSURE: 28950 0 0 0 0 0 0 0 0 0 GPRESSURE: 28950 0 0 0 0 0 0 0 0 0 PRESSAVG: 28950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28950 0 0 0 0 0 0 0 0 0 ENERGY: 28950 217.5528 692.2757 313.9936 44.1362 -22765.0548 1580.0789 3.0819 0.0000 4377.3557 -15536.5800 315.5175 -15518.4857 -15517.0948 313.9483 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 4101.43, 0.141702/step Wall: 4106.69, 0.141682/step, 18.5368 hours remaining, 22132 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 29000 230.0023 721.0044 307.1731 48.5809 -22836.9175 1650.9616 7.6269 0.0000 4337.0710 -15534.4973 312.6138 -15515.7717 -15516.9660 314.2753 PRESSURE: 29050 0 0 0 0 0 0 0 0 0 GPRESSURE: 29050 0 0 0 0 0 0 0 0 0 PRESSAVG: 29050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29050 0 0 0 0 0 0 0 0 0 ENERGY: 29050 232.3058 703.6882 317.7247 42.2037 -22665.5449 1487.9254 13.0662 0.0000 4332.6880 -15535.9429 312.2979 -15517.7891 -15517.0981 312.4816 PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 222.3652 712.0741 315.7804 40.7343 -22635.2825 1464.1472 4.9823 0.0000 4341.0119 -15534.1871 312.8979 -15515.5607 -15516.4349 314.9895 PRESSURE: 29150 0 0 0 0 0 0 0 0 0 GPRESSURE: 29150 0 0 0 0 0 0 0 0 0 PRESSAVG: 29150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29150 0 0 0 0 0 0 0 0 0 ENERGY: 29150 227.9618 692.6460 306.4060 37.4872 -22969.9609 1748.5186 2.7590 0.0000 4418.4111 -15535.7711 318.4768 -15517.1328 -15517.6443 315.4466 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 244.6668 692.6344 307.1026 41.2405 -22851.0199 1693.1483 5.2086 0.0000 4330.5144 -15536.5044 312.1412 -15518.2870 -15516.9312 316.4291 PRESSURE: 29250 0 0 0 0 0 0 0 0 0 GPRESSURE: 29250 0 0 0 0 0 0 0 0 0 PRESSAVG: 29250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29250 0 0 0 0 0 0 0 0 0 ENERGY: 29250 245.1862 705.6557 303.0738 47.5672 -22861.1676 1705.2214 3.8300 0.0000 4315.8213 -15534.8121 311.0822 -15516.4965 -15516.2661 314.1421 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 231.9557 687.2845 299.2455 28.7692 -22630.8506 1498.1370 3.3798 0.0000 4346.1158 -15535.9631 313.2658 -15518.0281 -15517.0156 311.9603 PRESSURE: 29350 0 0 0 0 0 0 0 0 0 GPRESSURE: 29350 0 0 0 0 0 0 0 0 0 PRESSAVG: 29350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29350 0 0 0 0 0 0 0 0 0 ENERGY: 29350 229.9366 706.2543 309.8144 36.8030 -22713.3314 1545.6961 6.8528 0.0000 4342.8344 -15535.1398 313.0292 -15517.0043 -15516.4566 313.1498 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 251.2292 706.2924 298.9203 37.9242 -22773.9551 1596.7177 3.7956 0.0000 4344.9373 -15534.1385 313.1808 -15515.4747 -15516.8442 313.3567 PRESSURE: 29450 0 0 0 0 0 0 0 0 0 GPRESSURE: 29450 0 0 0 0 0 0 0 0 0 PRESSAVG: 29450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29450 0 0 0 0 0 0 0 0 0 ENERGY: 29450 230.0449 737.2019 295.3180 33.3153 -22765.0355 1607.9408 3.0059 0.0000 4322.8852 -15535.3234 311.5913 -15516.8144 -15517.2118 314.5798 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 TIMING: 29500 CPU: 4172.24, 0.141606/step Wall: 4177.48, 0.141585/step, 18.5044 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 29500 227.2863 725.8610 302.8559 44.9784 -22729.1101 1590.5222 3.4492 0.0000 4298.9973 -15535.1596 309.8695 -15516.8187 -15516.5735 314.5746 PRESSURE: 29550 0 0 0 0 0 0 0 0 0 GPRESSURE: 29550 0 0 0 0 0 0 0 0 0 PRESSAVG: 29550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29550 0 0 0 0 0 0 0 0 0 ENERGY: 29550 228.3283 709.8611 316.3749 40.8706 -22600.1218 1415.2266 1.0260 0.0000 4351.9942 -15536.4403 313.6895 -15518.5083 -15516.8966 310.6097 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 228.8173 703.9200 292.1349 39.1313 -22661.6826 1536.6967 2.7390 0.0000 4322.8698 -15535.3736 311.5902 -15516.8827 -15517.0573 310.7814 PRESSURE: 29650 0 0 0 0 0 0 0 0 0 GPRESSURE: 29650 0 0 0 0 0 0 0 0 0 PRESSAVG: 29650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29650 0 0 0 0 0 0 0 0 0 ENERGY: 29650 245.8409 728.7425 289.3057 38.6824 -22757.5606 1593.7295 7.0611 0.0000 4318.2508 -15535.9477 311.2573 -15517.5615 -15516.9241 312.0251 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 240.1818 693.9446 303.0520 41.8682 -22730.8691 1541.8501 4.0901 0.0000 4369.3384 -15536.5440 314.9396 -15518.4154 -15516.9920 313.5780 PRESSURE: 29750 0 0 0 0 0 0 0 0 0 GPRESSURE: 29750 0 0 0 0 0 0 0 0 0 PRESSAVG: 29750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29750 0 0 0 0 0 0 0 0 0 ENERGY: 29750 244.6904 733.3001 302.1964 37.0142 -22765.3669 1565.6296 6.3640 0.0000 4341.9687 -15534.2036 312.9668 -15515.3058 -15516.7637 313.9205 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 241.7464 726.3676 291.8260 46.2701 -22921.3141 1683.5137 1.6458 0.0000 4394.1897 -15535.7548 316.7309 -15517.4733 -15516.8048 317.4945 PRESSURE: 29850 0 0 0 0 0 0 0 0 0 GPRESSURE: 29850 0 0 0 0 0 0 0 0 0 PRESSAVG: 29850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29850 0 0 0 0 0 0 0 0 0 ENERGY: 29850 220.2411 713.6542 309.7970 43.3854 -22715.7987 1583.1802 4.4334 0.0000 4305.7789 -15535.3286 310.3583 -15516.9370 -15516.7673 313.2287 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 241.4858 735.5225 299.4940 43.4600 -22788.0489 1605.3171 5.4137 0.0000 4323.6797 -15533.6761 311.6486 -15514.8301 -15516.9047 313.8975 PRESSURE: 29950 0 0 0 0 0 0 0 0 0 GPRESSURE: 29950 0 0 0 0 0 0 0 0 0 PRESSAVG: 29950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29950 0 0 0 0 0 0 0 0 0 ENERGY: 29950 223.7254 714.1293 317.5128 52.5159 -22803.1050 1616.4498 6.1307 0.0000 4337.1990 -15535.4422 312.6231 -15516.9174 -15517.2766 313.2538 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 4243.15, 0.141832/step Wall: 4248.39, 0.141816/step, 18.5149 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30000 246.8855 667.9602 303.1461 38.8041 -22825.1479 1621.8980 3.0849 0.0000 4407.0311 -15536.3380 317.6565 -15518.3592 -15516.6985 314.7064 PRESSURE: 30050 0 0 0 0 0 0 0 0 0 GPRESSURE: 30050 0 0 0 0 0 0 0 0 0 PRESSAVG: 30050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30050 0 0 0 0 0 0 0 0 0 ENERGY: 30050 233.5413 709.3343 300.8601 37.6501 -22751.1724 1559.7819 4.5854 0.0000 4369.3168 -15536.1024 314.9381 -15518.1827 -15517.0104 313.7296 PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 245.1324 724.0800 318.7411 41.4215 -22714.4682 1535.1719 3.3353 0.0000 4312.3042 -15534.2818 310.8286 -15516.2114 -15516.4786 311.7191 PRESSURE: 30150 0 0 0 0 0 0 0 0 0 GPRESSURE: 30150 0 0 0 0 0 0 0 0 0 PRESSAVG: 30150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30150 0 0 0 0 0 0 0 0 0 ENERGY: 30150 240.7468 709.7108 311.2255 44.4835 -22756.3476 1570.7526 3.2824 0.0000 4341.1290 -15535.0170 312.9063 -15517.1896 -15516.7906 312.8116 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 246.2822 700.0296 321.1444 40.9069 -22787.9831 1586.3254 5.5105 0.0000 4353.9941 -15533.7900 313.8336 -15515.5308 -15516.3775 313.7710 PRESSURE: 30250 0 0 0 0 0 0 0 0 0 GPRESSURE: 30250 0 0 0 0 0 0 0 0 0 PRESSAVG: 30250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30250 0 0 0 0 0 0 0 0 0 ENERGY: 30250 229.2457 719.2098 308.4981 39.5189 -22777.7653 1583.2766 2.9467 0.0000 4359.8080 -15535.2614 314.2527 -15517.3712 -15516.9575 312.7066 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 231.8881 726.3952 298.3243 42.3284 -22768.3967 1600.8924 4.3634 0.0000 4330.2609 -15533.9440 312.1230 -15515.3232 -15516.7751 312.9058 PRESSURE: 30350 0 0 0 0 0 0 0 0 0 GPRESSURE: 30350 0 0 0 0 0 0 0 0 0 PRESSAVG: 30350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30350 0 0 0 0 0 0 0 0 0 ENERGY: 30350 229.1475 703.9069 298.9908 49.8719 -22871.5586 1632.4304 2.9322 0.0000 4417.4314 -15536.8475 318.4062 -15518.9746 -15517.2209 311.9792 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 253.9973 703.8933 297.5537 43.8381 -22760.3634 1554.3568 3.4472 0.0000 4367.6622 -15535.6148 314.8188 -15517.6833 -15516.4415 315.8713 PRESSURE: 30450 0 0 0 0 0 0 0 0 0 GPRESSURE: 30450 0 0 0 0 0 0 0 0 0 PRESSAVG: 30450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30450 0 0 0 0 0 0 0 0 0 ENERGY: 30450 269.2839 690.3434 302.1356 42.9854 -22836.6413 1524.0217 1.1546 0.0000 4469.8464 -15536.8703 322.1842 -15519.3575 -15516.5460 316.4709 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 TIMING: 30500 CPU: 4314.09, 0.141866/step Wall: 4319.64, 0.142502/step, 18.5847 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 30500 239.8745 709.4889 312.8556 48.5973 -22863.9862 1651.8318 5.6355 0.0000 4361.5138 -15534.1888 314.3756 -15515.4789 -15516.7573 318.0478 PRESSURE: 30550 0 0 0 0 0 0 0 0 0 GPRESSURE: 30550 0 0 0 0 0 0 0 0 0 PRESSAVG: 30550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30550 0 0 0 0 0 0 0 0 0 ENERGY: 30550 236.1635 711.7649 315.8134 46.6547 -22873.5246 1630.5631 3.5276 0.0000 4394.1590 -15534.8783 316.7287 -15516.6043 -15516.2763 318.0077 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 221.9387 694.7325 313.8643 50.0558 -22883.3523 1626.5903 3.4487 0.0000 4435.9170 -15536.8051 319.7386 -15519.0372 -15517.0154 317.4605 PRESSURE: 30650 0 0 0 0 0 0 0 0 0 GPRESSURE: 30650 0 0 0 0 0 0 0 0 0 PRESSAVG: 30650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30650 0 0 0 0 0 0 0 0 0 ENERGY: 30650 243.8719 707.5825 317.7146 44.5829 -22843.4158 1622.3795 2.4940 0.0000 4370.2932 -15534.4972 315.0085 -15515.9034 -15516.4624 316.1961 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 227.2913 705.4752 314.6431 40.0518 -22956.0056 1739.9202 4.2557 0.0000 4388.6438 -15535.7245 316.3312 -15517.2269 -15516.6693 317.0759 PRESSURE: 30750 0 0 0 0 0 0 0 0 0 GPRESSURE: 30750 0 0 0 0 0 0 0 0 0 PRESSAVG: 30750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30750 0 0 0 0 0 0 0 0 0 ENERGY: 30750 246.9844 727.7124 315.0992 38.7301 -22821.5156 1582.3805 4.4960 0.0000 4371.2295 -15534.8835 315.0760 -15516.3827 -15516.2842 316.9528 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 233.1748 729.2997 292.0252 49.8483 -22825.1635 1601.4467 2.7813 0.0000 4380.9741 -15535.6135 315.7783 -15517.3957 -15516.6339 316.0746 PRESSURE: 30850 0 0 0 0 0 0 0 0 0 GPRESSURE: 30850 0 0 0 0 0 0 0 0 0 PRESSAVG: 30850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30850 0 0 0 0 0 0 0 0 0 ENERGY: 30850 245.2649 729.0982 309.1981 38.5363 -22813.5368 1563.1946 2.8427 0.0000 4390.0795 -15535.3225 316.4346 -15516.9569 -15516.4184 316.4043 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 262.2644 689.3571 309.2327 42.4148 -23003.5525 1741.8453 5.3431 0.0000 4418.6074 -15534.4875 318.4909 -15515.8617 -15516.4774 314.3264 PRESSURE: 30950 0 0 0 0 0 0 0 0 0 GPRESSURE: 30950 0 0 0 0 0 0 0 0 0 PRESSAVG: 30950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30950 0 0 0 0 0 0 0 0 0 ENERGY: 30950 240.2505 697.0297 313.1715 46.2105 -22895.6262 1597.0336 3.9367 0.0000 4462.0022 -15535.9915 321.6188 -15517.8616 -15516.8932 318.8547 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 4385.01, 0.141852/step Wall: 4390.56, 0.141832/step, 18.4775 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 31000 231.3085 713.0619 282.3802 38.6785 -22905.7394 1672.0039 2.6540 0.0000 4430.1220 -15535.5304 319.3209 -15517.6060 -15516.5241 319.0582 PRESSURE: 31050 0 0 0 0 0 0 0 0 0 GPRESSURE: 31050 0 0 0 0 0 0 0 0 0 PRESSAVG: 31050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31050 0 0 0 0 0 0 0 0 0 ENERGY: 31050 229.2347 700.7972 300.1828 44.3722 -22858.8791 1626.6197 6.2564 0.0000 4417.1838 -15534.2322 318.3883 -15515.9885 -15516.7806 316.4715 PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 225.9489 716.3225 311.8935 40.7212 -22784.2756 1561.4045 5.3877 0.0000 4387.0178 -15535.5795 316.2140 -15517.6641 -15516.8259 314.6545 PRESSURE: 31150 0 0 0 0 0 0 0 0 0 GPRESSURE: 31150 0 0 0 0 0 0 0 0 0 PRESSAVG: 31150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31150 0 0 0 0 0 0 0 0 0 ENERGY: 31150 239.7802 703.0382 320.0944 40.0966 -22840.9952 1682.5622 1.7875 0.0000 4319.4032 -15534.2328 311.3403 -15515.9754 -15516.3197 314.4076 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 217.8189 748.6049 293.1819 37.5349 -22805.3081 1599.6094 3.7033 0.0000 4370.3461 -15534.5088 315.0123 -15516.2017 -15516.6634 313.8955 PRESSURE: 31250 0 0 0 0 0 0 0 0 0 GPRESSURE: 31250 0 0 0 0 0 0 0 0 0 PRESSAVG: 31250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31250 0 0 0 0 0 0 0 0 0 ENERGY: 31250 236.8593 709.6422 311.1679 43.9678 -22806.1550 1642.8266 2.4977 0.0000 4325.1774 -15534.0161 311.7565 -15515.4974 -15516.8809 314.4620 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 218.4638 692.2718 309.4438 47.9283 -22741.5650 1529.2657 4.3842 0.0000 4404.0292 -15535.7782 317.4401 -15517.7593 -15517.0204 312.3949 PRESSURE: 31350 0 0 0 0 0 0 0 0 0 GPRESSURE: 31350 0 0 0 0 0 0 0 0 0 PRESSAVG: 31350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31350 0 0 0 0 0 0 0 0 0 ENERGY: 31350 258.2005 671.2443 292.6983 43.1067 -22767.6632 1583.8581 4.3457 0.0000 4380.1049 -15534.1047 315.7157 -15515.7496 -15516.7046 314.0514 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 211.7957 688.9280 295.4896 45.5862 -22835.6738 1600.9127 1.6457 0.0000 4454.3897 -15536.9262 321.0701 -15519.4602 -15517.1311 316.1617 PRESSURE: 31450 0 0 0 0 0 0 0 0 0 GPRESSURE: 31450 0 0 0 0 0 0 0 0 0 PRESSAVG: 31450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31450 0 0 0 0 0 0 0 0 0 ENERGY: 31450 220.9871 681.2578 293.0561 39.0531 -22747.8060 1596.2592 5.2982 0.0000 4377.9272 -15533.9673 315.5587 -15515.5936 -15516.5435 314.2778 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 TIMING: 31500 CPU: 4455.5, 0.140973/step Wall: 4461.04, 0.140955/step, 18.3437 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 31500 230.5413 717.4572 327.8436 42.3351 -22807.4382 1597.9560 6.0880 0.0000 4350.1123 -15535.1048 313.5538 -15517.1705 -15516.8109 314.3355 PRESSURE: 31550 0 0 0 0 0 0 0 0 0 GPRESSURE: 31550 0 0 0 0 0 0 0 0 0 PRESSAVG: 31550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31550 0 0 0 0 0 0 0 0 0 ENERGY: 31550 248.9905 710.8134 298.2242 33.6369 -22686.2735 1533.6736 7.6873 0.0000 4318.1138 -15535.1337 311.2474 -15516.9281 -15516.9151 310.0899 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 211.2216 739.9640 293.6458 36.9021 -22828.9210 1584.3627 3.5298 0.0000 4424.3372 -15534.9579 318.9039 -15516.6273 -15516.7119 313.3991 PRESSURE: 31650 0 0 0 0 0 0 0 0 0 GPRESSURE: 31650 0 0 0 0 0 0 0 0 0 PRESSAVG: 31650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31650 0 0 0 0 0 0 0 0 0 ENERGY: 31650 241.1968 710.0719 313.4246 46.7479 -22916.1970 1661.5539 1.5467 0.0000 4406.7010 -15534.9542 317.6327 -15516.6855 -15516.7013 315.9919 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 237.9616 745.7986 313.4968 40.5493 -22870.7523 1687.4643 2.8699 0.0000 4308.2520 -15534.3599 310.5366 -15515.8583 -15516.5902 315.7407 PRESSURE: 31750 0 0 0 0 0 0 0 0 0 GPRESSURE: 31750 0 0 0 0 0 0 0 0 0 PRESSAVG: 31750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31750 0 0 0 0 0 0 0 0 0 ENERGY: 31750 238.7876 721.8259 310.9446 47.1012 -22821.2915 1653.0051 5.5787 0.0000 4310.7383 -15533.3100 310.7158 -15514.5358 -15516.4576 313.5468 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 239.8203 732.5672 323.1324 41.9958 -22920.7619 1695.7393 2.8828 0.0000 4351.1869 -15533.4371 313.6313 -15514.7709 -15516.5854 314.0303 PRESSURE: 31850 0 0 0 0 0 0 0 0 0 GPRESSURE: 31850 0 0 0 0 0 0 0 0 0 PRESSAVG: 31850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31850 0 0 0 0 0 0 0 0 0 ENERGY: 31850 227.5757 697.6278 322.3157 39.5961 -22957.8942 1663.7031 1.7855 0.0000 4469.6332 -15535.6571 322.1688 -15517.5320 -15516.9278 316.9740 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 233.0893 708.8917 315.0592 40.0608 -22857.9262 1669.4043 2.2536 0.0000 4353.8901 -15535.2771 313.8261 -15516.9932 -15516.7477 316.6091 PRESSURE: 31950 0 0 0 0 0 0 0 0 0 GPRESSURE: 31950 0 0 0 0 0 0 0 0 0 PRESSAVG: 31950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31950 0 0 0 0 0 0 0 0 0 ENERGY: 31950 226.3194 687.5274 319.7590 41.0428 -22864.1958 1617.4759 5.8638 0.0000 4430.2208 -15535.9867 319.3280 -15517.7303 -15516.7303 315.5622 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 4526.33, 0.141666/step Wall: 4531.86, 0.141651/step, 18.4147 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32000 245.7392 727.6219 301.7366 39.1204 -22780.0603 1516.5370 3.6423 0.0000 4410.9343 -15534.7287 317.9378 -15516.1970 -15516.4893 315.6952 PRESSURE: 32050 0 0 0 0 0 0 0 0 0 GPRESSURE: 32050 0 0 0 0 0 0 0 0 0 PRESSAVG: 32050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32050 0 0 0 0 0 0 0 0 0 ENERGY: 32050 235.2861 733.8991 297.8395 39.3195 -22931.4284 1640.1710 2.1619 0.0000 4447.5497 -15535.2016 320.5771 -15516.6857 -15517.1144 316.0597 PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 210.2545 699.7405 308.1729 41.3665 -22717.9120 1559.3806 3.0784 0.0000 4360.5513 -15535.3673 314.3063 -15517.3286 -15516.2019 317.7223 PRESSURE: 32150 0 0 0 0 0 0 0 0 0 GPRESSURE: 32150 0 0 0 0 0 0 0 0 0 PRESSAVG: 32150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32150 0 0 0 0 0 0 0 0 0 ENERGY: 32150 230.6778 725.1314 285.3527 46.7295 -22723.6085 1490.3205 3.3435 0.0000 4406.9266 -15535.1265 317.6490 -15516.8724 -15516.7525 315.2789 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 222.4700 700.3001 303.5895 41.9355 -22838.3958 1604.5353 4.3724 0.0000 4424.6293 -15536.5636 318.9250 -15518.7410 -15517.0527 317.0873 PRESSURE: 32250 0 0 0 0 0 0 0 0 0 GPRESSURE: 32250 0 0 0 0 0 0 0 0 0 PRESSAVG: 32250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32250 0 0 0 0 0 0 0 0 0 ENERGY: 32250 244.9785 695.3296 312.8578 43.8195 -22772.6252 1528.9936 8.9773 0.0000 4401.9233 -15535.7455 317.2883 -15517.6791 -15517.2255 313.8267 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 239.9178 734.2110 294.4901 34.1315 -22782.3431 1608.3514 5.8807 0.0000 4331.2236 -15534.1371 312.1923 -15515.5872 -15516.5396 313.4448 PRESSURE: 32350 0 0 0 0 0 0 0 0 0 GPRESSURE: 32350 0 0 0 0 0 0 0 0 0 PRESSAVG: 32350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32350 0 0 0 0 0 0 0 0 0 ENERGY: 32350 217.5084 717.5828 298.6245 41.4024 -22842.4799 1717.8851 5.3247 0.0000 4310.5790 -15533.5730 310.7043 -15514.6212 -15516.2678 316.3865 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 238.7887 693.8222 311.3927 42.8564 -22813.6780 1684.0854 3.5487 0.0000 4304.0462 -15535.1378 310.2334 -15516.7638 -15516.5777 313.6228 PRESSURE: 32450 0 0 0 0 0 0 0 0 0 GPRESSURE: 32450 0 0 0 0 0 0 0 0 0 PRESSAVG: 32450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32450 0 0 0 0 0 0 0 0 0 ENERGY: 32450 229.3177 685.9675 298.5979 35.9846 -22700.7311 1555.5651 3.8211 0.0000 4355.9574 -15535.5197 313.9751 -15517.3752 -15517.0439 312.5593 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 TIMING: 32500 CPU: 4597.33, 0.142/step Wall: 4603.19, 0.142653/step, 18.5251 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 32500 232.6363 723.2445 295.3640 38.9028 -22764.6757 1619.5191 5.4335 0.0000 4314.6395 -15534.9361 310.9970 -15516.7354 -15516.5315 312.0298 PRESSURE: 32550 0 0 0 0 0 0 0 0 0 GPRESSURE: 32550 0 0 0 0 0 0 0 0 0 PRESSAVG: 32550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32550 0 0 0 0 0 0 0 0 0 ENERGY: 32550 224.7201 721.7824 297.5069 41.5434 -22730.1690 1578.3574 1.1388 0.0000 4331.0381 -15534.0819 312.1790 -15515.6675 -15516.3765 314.6892 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 243.8223 667.2880 296.7822 39.3903 -22737.4543 1603.1236 4.2884 0.0000 4348.4182 -15534.3413 313.4317 -15516.1830 -15516.5230 313.7774 PRESSURE: 32650 0 0 0 0 0 0 0 0 0 GPRESSURE: 32650 0 0 0 0 0 0 0 0 0 PRESSAVG: 32650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32650 0 0 0 0 0 0 0 0 0 ENERGY: 32650 239.2960 675.7695 285.2046 31.5010 -22750.4464 1600.8655 2.0805 0.0000 4380.4362 -15535.2930 315.7396 -15517.1821 -15516.9223 316.1090 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 216.9337 721.1260 301.6000 43.2774 -22812.5003 1664.8509 2.8461 0.0000 4328.0435 -15533.8228 311.9631 -15514.9668 -15516.7511 314.2019 PRESSURE: 32750 0 0 0 0 0 0 0 0 0 GPRESSURE: 32750 0 0 0 0 0 0 0 0 0 PRESSAVG: 32750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32750 0 0 0 0 0 0 0 0 0 ENERGY: 32750 213.9818 728.2232 311.0145 39.0937 -22735.1353 1577.2571 5.8471 0.0000 4325.6674 -15534.0505 311.7919 -15515.3858 -15516.6219 314.9296 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 223.8830 705.1375 301.1601 36.4593 -22784.2644 1616.7299 2.3887 0.0000 4363.9152 -15534.5907 314.5487 -15515.8500 -15516.7043 314.8782 PRESSURE: 32850 0 0 0 0 0 0 0 0 0 GPRESSURE: 32850 0 0 0 0 0 0 0 0 0 PRESSAVG: 32850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32850 0 0 0 0 0 0 0 0 0 ENERGY: 32850 241.2599 731.2028 296.3234 40.3344 -22949.2748 1686.9304 3.1087 0.0000 4415.2441 -15534.8710 318.2485 -15516.2833 -15516.6020 315.3429 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 221.0117 733.1081 304.7354 38.7755 -23017.6992 1768.2996 3.1266 0.0000 4413.6587 -15534.9836 318.1342 -15516.2345 -15516.9927 316.3871 PRESSURE: 32950 0 0 0 0 0 0 0 0 0 GPRESSURE: 32950 0 0 0 0 0 0 0 0 0 PRESSAVG: 32950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32950 0 0 0 0 0 0 0 0 0 ENERGY: 32950 235.8066 694.4720 305.7931 38.3928 -22835.7909 1642.3332 5.1093 0.0000 4376.8458 -15537.0380 315.4808 -15519.2444 -15516.7560 312.9294 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 4668.41, 0.142166/step Wall: 4674.26, 0.142147/step, 18.4396 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 33000 239.5302 712.3703 315.3981 41.1895 -22761.3243 1612.1695 6.2151 0.0000 4298.3392 -15536.1125 309.8221 -15518.1462 -15516.9810 312.0187 PRESSURE: 33050 0 0 0 0 0 0 0 0 0 GPRESSURE: 33050 0 0 0 0 0 0 0 0 0 PRESSAVG: 33050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33050 0 0 0 0 0 0 0 0 0 ENERGY: 33050 219.7455 707.2679 302.6792 37.0713 -22614.4579 1542.6878 3.3215 0.0000 4266.6969 -15534.9878 307.5413 -15516.7869 -15516.1977 311.0539 PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 255.6278 723.5889 312.6739 52.7089 -22811.7455 1600.0184 3.1228 0.0000 4329.5669 -15534.4379 312.0729 -15515.8683 -15516.7608 311.7375 PRESSURE: 33150 0 0 0 0 0 0 0 0 0 GPRESSURE: 33150 0 0 0 0 0 0 0 0 0 PRESSAVG: 33150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33150 0 0 0 0 0 0 0 0 0 ENERGY: 33150 259.9881 712.3225 304.1587 46.8513 -22772.1881 1655.2821 5.3445 0.0000 4255.8144 -15532.4265 306.7569 -15513.2887 -15516.0639 310.5561 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 246.5584 727.9840 306.5164 42.0381 -22772.7209 1629.7958 3.7477 0.0000 4282.1630 -15533.9175 308.6561 -15515.1138 -15516.8999 312.4408 PRESSURE: 33250 0 0 0 0 0 0 0 0 0 GPRESSURE: 33250 0 0 0 0 0 0 0 0 0 PRESSAVG: 33250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33250 0 0 0 0 0 0 0 0 0 ENERGY: 33250 246.4409 723.9849 308.5793 48.5148 -22888.7142 1630.4053 4.2510 0.0000 4391.0293 -15535.5087 316.5031 -15517.0763 -15516.9088 311.9889 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 230.5624 709.6238 312.8475 41.5708 -22735.3942 1612.2222 4.5403 0.0000 4289.9734 -15534.0539 309.2190 -15515.5340 -15515.9285 314.9920 PRESSURE: 33350 0 0 0 0 0 0 0 0 0 GPRESSURE: 33350 0 0 0 0 0 0 0 0 0 PRESSAVG: 33350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33350 0 0 0 0 0 0 0 0 0 ENERGY: 33350 225.9654 729.9920 305.8158 39.2324 -22756.6611 1636.2189 3.9997 0.0000 4281.7860 -15533.6509 308.6289 -15514.8230 -15516.5965 311.8609 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 221.2263 681.0079 310.2909 41.5877 -22829.2607 1651.7298 5.5203 0.0000 4381.4431 -15536.4547 315.8121 -15518.6246 -15516.6109 312.3975 PRESSURE: 33450 0 0 0 0 0 0 0 0 0 GPRESSURE: 33450 0 0 0 0 0 0 0 0 0 PRESSAVG: 33450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33450 0 0 0 0 0 0 0 0 0 ENERGY: 33450 237.9560 706.2915 299.7448 41.8096 -22710.9365 1519.1130 1.9022 0.0000 4369.5060 -15534.6134 314.9517 -15516.1165 -15517.1501 314.4735 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 TIMING: 33500 CPU: 4739.35, 0.141872/step Wall: 4745.19, 0.141852/step, 18.3817 hours remaining, 22196 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 33500 214.8992 702.3237 301.3674 37.3776 -22708.7288 1519.0108 7.3780 0.0000 4390.7505 -15535.6216 316.4830 -15517.4476 -15516.9011 314.6853 PRESSURE: 33550 0 0 0 0 0 0 0 0 0 GPRESSURE: 33550 0 0 0 0 0 0 0 0 0 PRESSAVG: 33550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33550 0 0 0 0 0 0 0 0 0 ENERGY: 33550 232.1722 713.6111 307.6608 42.4041 -22814.2060 1607.9491 7.6023 0.0000 4369.1863 -15533.6202 314.9287 -15514.5544 -15516.2091 314.5239 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 253.7017 683.3220 301.2715 45.2916 -22878.6552 1717.9248 6.7645 0.0000 4335.2654 -15535.1138 312.4837 -15516.2985 -15516.7341 315.9323 PRESSURE: 33650 0 0 0 0 0 0 0 0 0 GPRESSURE: 33650 0 0 0 0 0 0 0 0 0 PRESSAVG: 33650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33650 0 0 0 0 0 0 0 0 0 ENERGY: 33650 238.4408 698.3595 314.9334 43.1650 -22830.4157 1633.4004 4.0078 0.0000 4363.8058 -15534.3030 314.5409 -15515.1980 -15516.8952 315.1690 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 236.1203 690.4580 309.1504 47.5175 -22863.0216 1657.0750 3.1775 0.0000 4383.4518 -15536.0711 315.9569 -15517.7332 -15516.4385 315.0829 PRESSURE: 33750 0 0 0 0 0 0 0 0 0 GPRESSURE: 33750 0 0 0 0 0 0 0 0 0 PRESSAVG: 33750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33750 0 0 0 0 0 0 0 0 0 ENERGY: 33750 224.6488 696.6652 276.1852 38.3680 -22882.1498 1695.3568 3.7698 0.0000 4410.3998 -15536.7560 317.8993 -15518.3583 -15516.8660 315.7127 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 226.5090 716.6372 290.9819 47.4273 -22830.1859 1677.1581 4.4076 0.0000 4332.2854 -15534.7794 312.2689 -15515.8591 -15516.1753 316.7034 PRESSURE: 33850 0 0 0 0 0 0 0 0 0 GPRESSURE: 33850 0 0 0 0 0 0 0 0 0 PRESSAVG: 33850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33850 0 0 0 0 0 0 0 0 0 ENERGY: 33850 235.3781 689.5001 298.3442 46.5502 -22740.1126 1532.4549 7.3775 0.0000 4394.0780 -15536.4296 316.7229 -15518.0184 -15517.2382 313.9883 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 252.2697 710.0299 303.5783 40.4964 -22764.2630 1570.2895 5.9290 0.0000 4347.5267 -15534.1436 313.3675 -15515.1220 -15516.3777 313.5427 PRESSURE: 33950 0 0 0 0 0 0 0 0 0 GPRESSURE: 33950 0 0 0 0 0 0 0 0 0 PRESSAVG: 33950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33950 0 0 0 0 0 0 0 0 0 ENERGY: 33950 250.1117 729.7313 310.4926 46.9453 -22852.3456 1607.6709 4.8299 0.0000 4368.5128 -15534.0511 314.8801 -15515.0191 -15516.5896 314.5099 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 4810.22, 0.14173/step Wall: 4816.04, 0.14171/step, 18.3436 hours remaining, 22236 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 34000 256.2102 729.5639 311.6837 38.2572 -22885.9616 1644.8147 4.4314 0.0000 4367.0333 -15533.9673 314.7735 -15515.0837 -15516.1367 315.3220 PRESSURE: 34050 0 0 0 0 0 0 0 0 0 GPRESSURE: 34050 0 0 0 0 0 0 0 0 0 PRESSAVG: 34050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34050 0 0 0 0 0 0 0 0 0 ENERGY: 34050 229.8083 732.0535 313.7064 40.2400 -22783.8176 1588.8999 3.5964 0.0000 4341.8415 -15533.6718 312.9577 -15514.8824 -15516.0197 314.7085 PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 242.5780 736.1181 312.4304 42.8029 -22771.3561 1590.8993 3.8613 0.0000 4308.1308 -15534.5354 310.5278 -15515.7719 -15516.8609 314.2902 PRESSURE: 34150 0 0 0 0 0 0 0 0 0 GPRESSURE: 34150 0 0 0 0 0 0 0 0 0 PRESSAVG: 34150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34150 0 0 0 0 0 0 0 0 0 ENERGY: 34150 230.0314 746.5916 304.3416 45.8383 -22767.2746 1586.5805 2.3649 0.0000 4317.4602 -15534.0661 311.2003 -15515.2974 -15516.0671 312.5601 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 249.2998 686.9902 306.8004 48.5268 -22819.5229 1518.3879 3.3823 0.0000 4470.0380 -15536.0975 322.1980 -15517.7235 -15516.8875 315.0668 PRESSURE: 34250 0 0 0 0 0 0 0 0 0 GPRESSURE: 34250 0 0 0 0 0 0 0 0 0 PRESSAVG: 34250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34250 0 0 0 0 0 0 0 0 0 ENERGY: 34250 238.4099 747.6320 301.3173 42.9326 -22842.8160 1545.3348 2.2002 0.0000 4430.9404 -15534.0487 319.3799 -15515.0040 -15516.6743 316.9883 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 247.4603 725.0971 303.3022 45.7232 -22758.8105 1591.7322 4.1128 0.0000 4307.0218 -15534.3609 310.4479 -15515.5757 -15516.6155 313.7272 PRESSURE: 34350 0 0 0 0 0 0 0 0 0 GPRESSURE: 34350 0 0 0 0 0 0 0 0 0 PRESSAVG: 34350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34350 0 0 0 0 0 0 0 0 0 ENERGY: 34350 229.0920 744.6946 294.4329 38.3050 -22823.8974 1629.4130 2.7294 0.0000 4349.6196 -15535.6108 313.5183 -15517.2099 -15516.5483 311.5220 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 255.1037 701.9717 316.8084 43.7969 -22775.3591 1578.3357 4.1906 0.0000 4341.1750 -15533.9772 312.9096 -15515.1429 -15516.2250 316.1475 PRESSURE: 34450 0 0 0 0 0 0 0 0 0 GPRESSURE: 34450 0 0 0 0 0 0 0 0 0 PRESSAVG: 34450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34450 0 0 0 0 0 0 0 0 0 ENERGY: 34450 243.0367 687.2005 312.3833 60.0509 -22758.9799 1584.0730 3.9441 0.0000 4332.9383 -15535.3531 312.3159 -15516.7040 -15516.6468 314.0336 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 TIMING: 34500 CPU: 4881.22, 0.142002/step Wall: 4887.36, 0.142641/step, 18.4443 hours remaining, 22236 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 34500 230.2432 719.0046 296.4172 42.3665 -22797.1650 1600.3213 7.7608 0.0000 4365.2348 -15535.8166 314.6439 -15517.3933 -15516.2778 314.0916 PRESSURE: 34550 0 0 0 0 0 0 0 0 0 GPRESSURE: 34550 0 0 0 0 0 0 0 0 0 PRESSAVG: 34550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34550 0 0 0 0 0 0 0 0 0 ENERGY: 34550 231.3035 699.8110 294.3424 41.5484 -22808.0534 1609.4842 7.6602 0.0000 4387.5582 -15536.3456 316.2529 -15517.7443 -15516.5714 314.7471 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 252.7734 715.2821 318.6743 48.5262 -22780.7045 1515.1341 5.9080 0.0000 4388.8145 -15535.5917 316.3435 -15517.1170 -15515.9171 312.4065 PRESSURE: 34650 0 0 0 0 0 0 0 0 0 GPRESSURE: 34650 0 0 0 0 0 0 0 0 0 PRESSAVG: 34650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34650 0 0 0 0 0 0 0 0 0 ENERGY: 34650 223.5547 720.7047 296.9183 40.0641 -22876.3456 1700.9597 2.1900 0.0000 4355.7255 -15536.2287 313.9584 -15517.6633 -15516.5694 313.5856 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 232.9916 713.5157 297.3498 44.3705 -22788.5470 1610.3795 3.2746 0.0000 4351.4130 -15535.2524 313.6476 -15516.4832 -15516.3965 314.0926 PRESSURE: 34750 0 0 0 0 0 0 0 0 0 GPRESSURE: 34750 0 0 0 0 0 0 0 0 0 PRESSAVG: 34750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34750 0 0 0 0 0 0 0 0 0 ENERGY: 34750 245.6255 726.8917 301.4217 45.4223 -22754.9304 1620.2554 5.9890 0.0000 4275.6127 -15533.7120 308.1839 -15514.5048 -15516.3394 314.2140 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 246.3022 748.8375 313.7836 43.8836 -22672.2140 1514.8349 4.2103 0.0000 4266.4827 -15533.8792 307.5259 -15514.8358 -15516.0600 313.0017 PRESSURE: 34850 0 0 0 0 0 0 0 0 0 GPRESSURE: 34850 0 0 0 0 0 0 0 0 0 PRESSAVG: 34850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34850 0 0 0 0 0 0 0 0 0 ENERGY: 34850 225.1525 747.9845 308.5847 51.3132 -22855.7890 1646.1997 2.7590 0.0000 4339.9651 -15533.8303 312.8224 -15514.6803 -15516.2639 313.7217 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 256.5047 741.6656 300.4924 38.3863 -22826.0398 1582.4444 6.6141 0.0000 4365.5086 -15534.4237 314.6636 -15515.4556 -15516.6171 316.2370 PRESSURE: 34950 0 0 0 0 0 0 0 0 0 GPRESSURE: 34950 0 0 0 0 0 0 0 0 0 PRESSAVG: 34950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34950 0 0 0 0 0 0 0 0 0 ENERGY: 34950 257.5073 727.4073 301.7960 43.6577 -22821.9627 1586.1180 5.4227 0.0000 4364.4189 -15535.6349 314.5850 -15517.3285 -15516.6770 312.3601 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 4951.99, 0.141546/step Wall: 4958.13, 0.141531/step, 18.2811 hours remaining, 22236 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 35000 218.8817 712.4225 293.6934 38.2307 -22783.9138 1607.0445 8.4110 0.0000 4369.9285 -15535.3016 314.9822 -15516.9121 -15516.6612 314.5087 PRESSURE: 35050 0 0 0 0 0 0 0 0 0 GPRESSURE: 35050 0 0 0 0 0 0 0 0 0 PRESSAVG: 35050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35050 0 0 0 0 0 0 0 0 0 ENERGY: 35050 234.0033 703.4384 295.5215 36.8569 -22727.8410 1581.6572 4.7418 0.0000 4336.1039 -15535.5181 312.5441 -15517.1772 -15516.4964 314.8236 PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 227.3019 686.3443 297.2107 39.9488 -22822.8771 1604.9182 9.1314 0.0000 4421.1751 -15536.8467 318.6760 -15518.8410 -15517.1168 313.0890 PRESSURE: 35150 0 0 0 0 0 0 0 0 0 GPRESSURE: 35150 0 0 0 0 0 0 0 0 0 PRESSAVG: 35150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35150 0 0 0 0 0 0 0 0 0 ENERGY: 35150 257.7416 692.7838 289.6013 42.3041 -22815.8869 1626.1372 4.6271 0.0000 4368.1908 -15534.5010 314.8569 -15515.7527 -15516.2508 314.6141 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 241.5389 713.3795 307.5758 42.4388 -22727.7868 1563.3082 5.6342 0.0000 4320.1838 -15533.7277 311.3966 -15514.7372 -15516.7257 313.3317 PRESSURE: 35250 0 0 0 0 0 0 0 0 0 GPRESSURE: 35250 0 0 0 0 0 0 0 0 0 PRESSAVG: 35250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35250 0 0 0 0 0 0 0 0 0 ENERGY: 35250 247.1537 684.1953 300.0022 46.4598 -22617.2143 1509.6703 2.0052 0.0000 4292.2360 -15535.4918 309.3821 -15517.0467 -15516.6387 312.9585 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 225.5139 706.2012 296.7191 44.6410 -22830.5574 1596.0740 5.7316 0.0000 4419.6675 -15536.0091 318.5673 -15517.6407 -15516.8018 311.6925 PRESSURE: 35350 0 0 0 0 0 0 0 0 0 GPRESSURE: 35350 0 0 0 0 0 0 0 0 0 PRESSAVG: 35350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35350 0 0 0 0 0 0 0 0 0 ENERGY: 35350 248.0828 701.0132 296.4461 43.5223 -22861.8919 1668.5927 5.1525 0.0000 4363.8641 -15535.2182 314.5451 -15516.6570 -15516.4111 314.9801 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 226.0482 674.9687 293.8560 52.4019 -22803.3119 1626.4391 7.5030 0.0000 4386.3902 -15535.7048 316.1687 -15517.5636 -15516.6708 314.4260 PRESSURE: 35450 0 0 0 0 0 0 0 0 0 GPRESSURE: 35450 0 0 0 0 0 0 0 0 0 PRESSAVG: 35450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35450 0 0 0 0 0 0 0 0 0 ENERGY: 35450 247.1918 708.3387 323.7990 39.9395 -22807.4654 1615.6151 3.5846 0.0000 4334.2099 -15534.7867 312.4076 -15516.5848 -15516.3370 312.7282 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 TIMING: 35500 CPU: 5022.86, 0.141748/step Wall: 5029, 0.141736/step, 18.2879 hours remaining, 22236 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 35500 215.1632 687.2170 307.0665 45.5189 -22786.2868 1581.5941 5.6782 0.0000 4406.2241 -15537.8247 317.5983 -15520.4558 -15516.7931 313.5384 PRESSURE: 35550 0 0 0 0 0 0 0 0 0 GPRESSURE: 35550 0 0 0 0 0 0 0 0 0 PRESSAVG: 35550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35550 0 0 0 0 0 0 0 0 0 ENERGY: 35550 245.0520 698.6974 321.8372 48.2661 -22905.5554 1654.8482 1.7870 0.0000 4399.9014 -15535.1661 317.1426 -15516.7623 -15516.8676 313.4275 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 245.6984 689.8707 304.7572 41.8935 -22896.6639 1687.4026 4.1191 0.0000 4387.3392 -15535.5833 316.2371 -15517.2623 -15516.7254 314.6158 PRESSURE: 35650 0 0 0 0 0 0 0 0 0 GPRESSURE: 35650 0 0 0 0 0 0 0 0 0 PRESSAVG: 35650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35650 0 0 0 0 0 0 0 0 0 ENERGY: 35650 229.0128 699.8616 301.7284 37.9848 -22674.1659 1543.9128 3.5037 0.0000 4322.6704 -15535.4915 311.5758 -15517.1751 -15516.8084 312.6746 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 255.0500 664.0647 302.0887 41.0932 -22808.5562 1601.5994 3.6351 0.0000 4403.9039 -15537.1212 317.4311 -15519.4165 -15516.5630 314.3552 PRESSURE: 35750 0 0 0 0 0 0 0 0 0 GPRESSURE: 35750 0 0 0 0 0 0 0 0 0 PRESSAVG: 35750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35750 0 0 0 0 0 0 0 0 0 ENERGY: 35750 227.9122 707.1633 303.3639 38.8143 -22891.4718 1674.9567 4.7412 0.0000 4399.2208 -15535.2993 317.0936 -15516.8544 -15516.8853 316.5361 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 229.9986 741.0814 302.7691 42.0999 -22864.3511 1602.7101 3.1905 0.0000 4408.6505 -15533.8509 317.7732 -15515.0203 -15516.5607 316.2095 PRESSURE: 35850 0 0 0 0 0 0 0 0 0 GPRESSURE: 35850 0 0 0 0 0 0 0 0 0 PRESSAVG: 35850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35850 0 0 0 0 0 0 0 0 0 ENERGY: 35850 219.5510 715.2623 303.7955 39.4038 -22766.6804 1618.7321 2.1766 0.0000 4332.8133 -15534.9458 312.3069 -15516.3784 -15516.6804 315.7987 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 236.7600 695.7798 284.6881 52.5009 -22858.0614 1610.6035 3.5770 0.0000 4438.8104 -15535.3417 319.9471 -15516.9349 -15516.7885 315.3527 PRESSURE: 35950 0 0 0 0 0 0 0 0 0 GPRESSURE: 35950 0 0 0 0 0 0 0 0 0 PRESSAVG: 35950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35950 0 0 0 0 0 0 0 0 0 ENERGY: 35950 226.9804 700.9380 290.5954 40.8474 -22826.6759 1599.3856 5.6014 0.0000 4426.8395 -15535.4884 319.0843 -15517.0818 -15516.9624 314.4328 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 5093.45, 0.141181/step Wall: 5099.58, 0.14116/step, 18.194 hours remaining, 22276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36000 240.5659 702.6880 302.0456 44.2371 -22821.8888 1657.4017 5.9101 0.0000 4333.6843 -15535.3559 312.3697 -15516.9470 -15516.7912 314.4535 PRESSURE: 36050 0 0 0 0 0 0 0 0 0 GPRESSURE: 36050 0 0 0 0 0 0 0 0 0 PRESSAVG: 36050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36050 0 0 0 0 0 0 0 0 0 ENERGY: 36050 249.1858 704.6434 294.8143 40.0088 -22786.4873 1598.3153 8.2635 0.0000 4356.4843 -15534.7719 314.0131 -15516.1426 -15516.8083 313.3957 PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 227.7065 656.0309 303.9618 44.3247 -22804.0516 1711.5151 9.1915 0.0000 4314.9767 -15536.3443 311.0213 -15518.1817 -15517.0676 313.8878 PRESSURE: 36150 0 0 0 0 0 0 0 0 0 GPRESSURE: 36150 0 0 0 0 0 0 0 0 0 PRESSAVG: 36150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36150 0 0 0 0 0 0 0 0 0 ENERGY: 36150 243.6448 668.3642 301.4094 45.7584 -22753.5589 1547.2629 1.8023 0.0000 4408.2003 -15537.1167 317.7408 -15519.4676 -15517.0407 312.8882 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 232.9094 667.2140 302.4336 37.6134 -22808.1118 1635.7882 3.2370 0.0000 4394.1714 -15534.7448 316.7296 -15516.4262 -15516.5336 312.9087 PRESSURE: 36250 0 0 0 0 0 0 0 0 0 GPRESSURE: 36250 0 0 0 0 0 0 0 0 0 PRESSAVG: 36250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36250 0 0 0 0 0 0 0 0 0 ENERGY: 36250 239.3128 680.1737 305.9341 42.2816 -22893.0663 1719.1269 5.2762 0.0000 4366.0172 -15534.9436 314.7003 -15516.6068 -15517.0201 318.2313 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 225.2459 722.3680 307.6210 43.5860 -22844.8344 1634.7791 1.2702 0.0000 4375.7261 -15534.2381 315.4001 -15515.6669 -15516.8279 316.2519 PRESSURE: 36350 0 0 0 0 0 0 0 0 0 GPRESSURE: 36350 0 0 0 0 0 0 0 0 0 PRESSAVG: 36350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36350 0 0 0 0 0 0 0 0 0 ENERGY: 36350 235.2042 702.8674 307.4493 39.4583 -22889.9740 1681.7566 3.6602 0.0000 4384.1586 -15535.4194 316.0079 -15517.1244 -15516.9392 316.0120 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 267.4203 726.0623 292.5550 43.5805 -22865.6796 1659.8780 5.0395 0.0000 4336.3817 -15534.7623 312.5641 -15516.1390 -15516.7822 315.0769 PRESSURE: 36450 0 0 0 0 0 0 0 0 0 GPRESSURE: 36450 0 0 0 0 0 0 0 0 0 PRESSAVG: 36450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36450 0 0 0 0 0 0 0 0 0 ENERGY: 36450 257.4129 686.3928 313.2642 46.3111 -22688.8223 1516.3107 4.7194 0.0000 4330.0694 -15534.3418 312.1091 -15515.8814 -15516.2286 313.4428 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 TIMING: 36500 CPU: 5164.33, 0.141742/step Wall: 5170.77, 0.142383/step, 18.3318 hours remaining, 22276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 36500 229.4608 710.4428 317.5605 45.4503 -22695.8038 1512.2315 3.3652 0.0000 4342.0204 -15535.2722 312.9706 -15517.0620 -15516.3374 313.4264 PRESSURE: 36550 0 0 0 0 0 0 0 0 0 GPRESSURE: 36550 0 0 0 0 0 0 0 0 0 PRESSAVG: 36550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36550 0 0 0 0 0 0 0 0 0 ENERGY: 36550 256.0549 707.3329 306.0960 34.1958 -22775.1024 1587.4250 3.3500 0.0000 4346.5778 -15534.0700 313.2991 -15515.1788 -15516.4080 315.0209 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 243.7570 723.9623 314.2009 40.7796 -22754.1334 1568.2420 3.4681 0.0000 4325.9233 -15533.8002 311.8103 -15514.8513 -15516.3084 314.1603 PRESSURE: 36650 0 0 0 0 0 0 0 0 0 GPRESSURE: 36650 0 0 0 0 0 0 0 0 0 PRESSAVG: 36650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36650 0 0 0 0 0 0 0 0 0 ENERGY: 36650 238.4021 698.3709 291.3116 43.1722 -22895.5906 1683.9227 3.1444 0.0000 4401.1051 -15536.1616 317.2294 -15517.7822 -15517.0116 314.1981 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 224.6311 725.3663 310.5689 43.6312 -22829.2571 1612.2262 4.7079 0.0000 4371.9905 -15536.1351 315.1308 -15517.7597 -15517.0197 314.6278 PRESSURE: 36750 0 0 0 0 0 0 0 0 0 GPRESSURE: 36750 0 0 0 0 0 0 0 0 0 PRESSAVG: 36750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36750 0 0 0 0 0 0 0 0 0 ENERGY: 36750 258.8329 723.9541 306.3339 46.7048 -22722.9475 1565.0355 3.8277 0.0000 4285.4116 -15532.8469 308.8902 -15513.5202 -15516.3079 314.6281 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 255.1008 684.9517 290.9843 42.0075 -22768.4644 1610.7459 5.0969 0.0000 4343.7422 -15535.8351 313.0947 -15517.5513 -15516.4189 315.2686 PRESSURE: 36850 0 0 0 0 0 0 0 0 0 GPRESSURE: 36850 0 0 0 0 0 0 0 0 0 PRESSAVG: 36850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36850 0 0 0 0 0 0 0 0 0 ENERGY: 36850 261.7425 702.7344 299.3848 44.0266 -22743.7609 1553.8304 1.8085 0.0000 4345.0874 -15535.1463 313.1916 -15516.6660 -15516.5151 312.5120 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 241.3623 725.5831 306.2062 43.5419 -22814.1090 1597.9062 3.6970 0.0000 4360.8773 -15534.9349 314.3298 -15516.2828 -15516.7263 314.3592 PRESSURE: 36950 0 0 0 0 0 0 0 0 0 GPRESSURE: 36950 0 0 0 0 0 0 0 0 0 PRESSAVG: 36950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36950 0 0 0 0 0 0 0 0 0 ENERGY: 36950 223.9554 723.0004 296.4557 41.7904 -22796.9470 1645.7128 4.6106 0.0000 4327.1764 -15534.2455 311.9006 -15515.2076 -15516.6537 311.6243 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 5235.12, 0.141586/step Wall: 5241.56, 0.141578/step, 18.2085 hours remaining, 22276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 37000 233.3474 716.2181 295.6437 40.9666 -22855.5139 1614.4349 5.6321 0.0000 4413.2806 -15535.9904 318.1070 -15517.6967 -15516.8571 313.8968 PRESSURE: 37050 0 0 0 0 0 0 0 0 0 GPRESSURE: 37050 0 0 0 0 0 0 0 0 0 PRESSAVG: 37050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37050 0 0 0 0 0 0 0 0 0 ENERGY: 37050 254.6861 705.0211 282.1593 44.3774 -22790.5205 1612.2746 8.2280 0.0000 4349.2959 -15534.4781 313.4950 -15515.7719 -15516.6509 314.8010 PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 248.6517 704.6865 305.7440 43.6445 -22747.4915 1584.2394 4.9326 0.0000 4320.0237 -15535.5691 311.3851 -15517.1140 -15516.7144 313.4201 PRESSURE: 37150 0 0 0 0 0 0 0 0 0 GPRESSURE: 37150 0 0 0 0 0 0 0 0 0 PRESSAVG: 37150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37150 0 0 0 0 0 0 0 0 0 ENERGY: 37150 241.0359 725.4908 304.2553 46.7457 -22889.1997 1685.0933 4.3933 0.0000 4345.4978 -15536.6876 313.2212 -15518.4103 -15516.9619 311.8548 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 241.1686 716.0618 298.5107 37.9357 -22931.8524 1718.2517 4.5584 0.0000 4379.9658 -15535.3998 315.7057 -15516.6871 -15516.8010 312.7343 PRESSURE: 37250 0 0 0 0 0 0 0 0 0 GPRESSURE: 37250 0 0 0 0 0 0 0 0 0 PRESSAVG: 37250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37250 0 0 0 0 0 0 0 0 0 ENERGY: 37250 245.6335 722.0360 293.6139 40.0077 -22812.9825 1652.6899 3.3941 0.0000 4320.4767 -15535.1309 311.4177 -15516.1454 -15516.9028 314.3111 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 232.3093 724.9536 308.2314 45.4380 -22816.3885 1631.1944 3.1123 0.0000 4336.5237 -15534.6259 312.5744 -15515.7403 -15516.6861 313.7393 PRESSURE: 37350 0 0 0 0 0 0 0 0 0 GPRESSURE: 37350 0 0 0 0 0 0 0 0 0 PRESSAVG: 37350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37350 0 0 0 0 0 0 0 0 0 ENERGY: 37350 228.7891 736.2539 306.0626 40.0237 -22806.2439 1576.6548 0.4232 0.0000 4381.4632 -15536.5734 315.8136 -15518.2607 -15516.8127 314.1719 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 252.4705 708.2460 298.9266 42.5951 -22812.2539 1663.1548 4.1400 0.0000 4309.2996 -15533.4211 310.6121 -15513.9977 -15516.3312 313.5772 PRESSURE: 37450 0 0 0 0 0 0 0 0 0 GPRESSURE: 37450 0 0 0 0 0 0 0 0 0 PRESSAVG: 37450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37450 0 0 0 0 0 0 0 0 0 ENERGY: 37450 221.6383 737.7672 295.6706 33.1869 -22758.6149 1541.2897 1.4383 0.0000 4391.8332 -15535.7906 316.5611 -15517.1265 -15516.4729 314.5914 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 TIMING: 37500 CPU: 5305.63, 0.141029/step Wall: 5312.06, 0.141007/step, 18.1155 hours remaining, 22276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 37500 242.9685 714.7952 317.6269 47.5302 -22714.4224 1591.4552 2.9990 0.0000 4261.8431 -15535.2043 307.1914 -15516.5005 -15516.5714 312.6116 PRESSURE: 37550 0 0 0 0 0 0 0 0 0 GPRESSURE: 37550 0 0 0 0 0 0 0 0 0 PRESSAVG: 37550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37550 0 0 0 0 0 0 0 0 0 ENERGY: 37550 216.6645 706.5487 330.2779 44.4941 -22780.7151 1630.1525 2.0948 0.0000 4314.9070 -15535.5755 311.0163 -15516.9047 -15516.5660 310.7979 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 234.7725 709.1229 310.9380 40.2025 -22809.0476 1625.7205 1.9271 0.0000 4351.5321 -15534.8320 313.6562 -15516.0701 -15516.1994 316.6358 PRESSURE: 37650 0 0 0 0 0 0 0 0 0 GPRESSURE: 37650 0 0 0 0 0 0 0 0 0 PRESSAVG: 37650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37650 0 0 0 0 0 0 0 0 0 ENERGY: 37650 221.3312 734.6166 299.3462 31.9833 -22876.3164 1640.8678 3.5252 0.0000 4409.3698 -15535.2763 317.8251 -15516.4382 -15516.8282 314.0931 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 258.5186 699.6605 294.1066 44.2985 -22849.4614 1634.1265 5.9286 0.0000 4377.4566 -15535.3653 315.5248 -15516.6155 -15516.5026 316.4635 PRESSURE: 37750 0 0 0 0 0 0 0 0 0 GPRESSURE: 37750 0 0 0 0 0 0 0 0 0 PRESSAVG: 37750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37750 0 0 0 0 0 0 0 0 0 ENERGY: 37750 247.3995 690.0651 311.0906 42.6962 -22712.1328 1585.0479 2.0509 0.0000 4298.5472 -15535.2354 309.8370 -15516.6982 -15516.1826 313.3305 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 228.7429 719.9257 304.9477 52.3777 -22632.6805 1491.1788 4.0100 0.0000 4296.3963 -15535.1014 309.6820 -15516.5806 -15516.5787 312.0551 PRESSURE: 37850 0 0 0 0 0 0 0 0 0 GPRESSURE: 37850 0 0 0 0 0 0 0 0 0 PRESSAVG: 37850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37850 0 0 0 0 0 0 0 0 0 ENERGY: 37850 255.4872 727.4873 297.0046 41.4980 -22810.3591 1609.2546 3.7625 0.0000 4340.6139 -15535.2511 312.8692 -15516.7511 -15516.5621 310.4861 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 244.8720 714.3247 299.6621 38.2023 -22823.6588 1602.4090 3.4116 0.0000 4385.5058 -15535.2712 316.1050 -15516.7722 -15516.7907 314.0187 PRESSURE: 37950 0 0 0 0 0 0 0 0 0 GPRESSURE: 37950 0 0 0 0 0 0 0 0 0 PRESSAVG: 37950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37950 0 0 0 0 0 0 0 0 0 ENERGY: 37950 239.3957 688.5342 298.9184 50.7397 -22876.2943 1623.1530 6.8698 0.0000 4432.0603 -15536.6231 319.4606 -15518.4031 -15517.1330 315.5328 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 5376.2, 0.141129/step Wall: 5382.62, 0.14111/step, 18.1091 hours remaining, 22276 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 38000 246.2932 667.9137 299.2558 44.6856 -22752.0048 1613.7157 3.7566 0.0000 4340.3759 -15536.0081 312.8520 -15517.6437 -15516.4760 314.6687 PRESSURE: 38050 0 0 0 0 0 0 0 0 0 GPRESSURE: 38050 0 0 0 0 0 0 0 0 0 PRESSAVG: 38050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38050 0 0 0 0 0 0 0 0 0 ENERGY: 38050 218.9742 729.1762 295.7361 46.9758 -22856.2893 1661.7915 6.7766 0.0000 4361.0905 -15535.7685 314.3451 -15517.0993 -15516.7486 313.8017 PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 237.7283 730.6162 294.1120 43.3478 -23012.8290 1777.5535 4.4715 0.0000 4390.7269 -15534.2727 316.4813 -15514.9827 -15516.6270 316.6538 PRESSURE: 38150 0 0 0 0 0 0 0 0 0 GPRESSURE: 38150 0 0 0 0 0 0 0 0 0 PRESSAVG: 38150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38150 0 0 0 0 0 0 0 0 0 ENERGY: 38150 244.2084 703.6837 292.6119 43.1377 -22773.1698 1623.9497 8.6317 0.0000 4321.2219 -15535.7248 311.4714 -15517.1949 -15516.5654 317.7368 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 233.6350 727.7567 292.8860 52.9726 -22783.1048 1560.4029 5.0856 0.0000 4375.1008 -15535.2651 315.3550 -15516.6189 -15516.5426 315.0489 PRESSURE: 38250 0 0 0 0 0 0 0 0 0 GPRESSURE: 38250 0 0 0 0 0 0 0 0 0 PRESSAVG: 38250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38250 0 0 0 0 0 0 0 0 0 ENERGY: 38250 223.5872 720.4192 302.8852 40.4239 -22740.3182 1546.5403 3.3496 0.0000 4367.1841 -15535.9287 314.7844 -15517.5675 -15516.5306 313.9990 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 250.2036 702.1911 300.9086 41.2503 -22900.1857 1705.9664 3.0985 0.0000 4362.1278 -15534.4394 314.4199 -15515.4481 -15516.5553 316.4279 PRESSURE: 38350 0 0 0 0 0 0 0 0 0 GPRESSURE: 38350 0 0 0 0 0 0 0 0 0 PRESSAVG: 38350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38350 0 0 0 0 0 0 0 0 0 ENERGY: 38350 221.0368 733.7588 303.1470 49.8693 -22855.5552 1672.0483 1.6313 0.0000 4339.2264 -15534.8372 312.7692 -15516.0908 -15516.5744 315.5810 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 220.5824 738.7975 304.4185 40.2218 -22929.5170 1642.2207 5.4386 0.0000 4441.1646 -15536.6728 320.1168 -15518.4636 -15516.8301 314.4975 PRESSURE: 38450 0 0 0 0 0 0 0 0 0 GPRESSURE: 38450 0 0 0 0 0 0 0 0 0 PRESSAVG: 38450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38450 0 0 0 0 0 0 0 0 0 ENERGY: 38450 235.5666 760.9093 303.1663 41.3950 -22830.1334 1658.5081 4.1641 0.0000 4292.4626 -15533.9613 309.3985 -15515.2094 -15516.1592 315.4670 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 TIMING: 38500 CPU: 5447.43, 0.14247/step Wall: 5454.17, 0.143114/step, 18.3464 hours remaining, 22316 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 38500 261.8695 695.9450 301.4324 39.6205 -22850.0148 1589.2521 5.3154 0.0000 4420.2345 -15536.3455 318.6082 -15518.3201 -15516.7945 314.0700 PRESSURE: 38550 0 0 0 0 0 0 0 0 0 GPRESSURE: 38550 0 0 0 0 0 0 0 0 0 PRESSAVG: 38550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38550 0 0 0 0 0 0 0 0 0 ENERGY: 38550 251.2875 687.7906 307.8961 40.5061 -22770.7588 1580.7654 7.2906 0.0000 4360.4021 -15534.8204 314.2955 -15516.3234 -15516.7074 315.1953 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 227.9165 751.2514 302.5551 43.3590 -22799.1792 1547.0676 8.6303 0.0000 4383.7005 -15534.6988 315.9749 -15516.2763 -15516.2635 314.7570 PRESSURE: 38650 0 0 0 0 0 0 0 0 0 GPRESSURE: 38650 0 0 0 0 0 0 0 0 0 PRESSAVG: 38650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38650 0 0 0 0 0 0 0 0 0 ENERGY: 38650 232.1491 700.0262 296.4839 44.6534 -22817.1905 1650.2160 4.7171 0.0000 4353.2132 -15535.7316 313.7773 -15517.6221 -15516.6835 313.1428 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 227.6187 724.3364 300.9592 44.8974 -22857.0766 1688.6414 3.9008 0.0000 4332.6998 -15534.0230 312.2987 -15515.3006 -15516.3878 315.1448 PRESSURE: 38750 0 0 0 0 0 0 0 0 0 GPRESSURE: 38750 0 0 0 0 0 0 0 0 0 PRESSAVG: 38750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38750 0 0 0 0 0 0 0 0 0 ENERGY: 38750 233.4625 706.9660 317.7174 47.4607 -22843.2998 1555.7922 7.0866 0.0000 4439.8738 -15534.9406 320.0238 -15516.7088 -15516.5166 316.6893 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 233.1690 712.3219 303.0925 41.6236 -22823.8131 1599.4640 3.5022 0.0000 4394.2402 -15536.3996 316.7346 -15518.2487 -15517.0983 316.5322 PRESSURE: 38850 0 0 0 0 0 0 0 0 0 GPRESSURE: 38850 0 0 0 0 0 0 0 0 0 PRESSAVG: 38850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38850 0 0 0 0 0 0 0 0 0 ENERGY: 38850 249.1058 720.1859 296.8679 43.4718 -22859.3398 1671.6466 4.7914 0.0000 4338.6588 -15534.6115 312.7283 -15515.9575 -15516.5630 315.0855 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 233.4871 722.9841 313.9748 41.0486 -22780.9323 1554.6682 6.3338 0.0000 4373.0305 -15535.4051 315.2058 -15516.8761 -15516.9031 315.5157 PRESSURE: 38950 0 0 0 0 0 0 0 0 0 GPRESSURE: 38950 0 0 0 0 0 0 0 0 0 PRESSAVG: 38950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38950 0 0 0 0 0 0 0 0 0 ENERGY: 38950 244.7559 708.2839 296.8952 45.2603 -22987.2076 1683.2940 5.2064 0.0000 4467.8574 -15535.6544 322.0408 -15517.3789 -15516.5320 317.0795 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 5518.21, 0.141562/step Wall: 5524.94, 0.141544/step, 18.1254 hours remaining, 22316 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 39000 218.6921 711.5504 311.7018 43.2733 -22811.9595 1621.4563 8.5118 0.0000 4361.3722 -15535.4017 314.3654 -15517.2102 -15516.7096 316.2295 PRESSURE: 39050 0 0 0 0 0 0 0 0 0 GPRESSURE: 39050 0 0 0 0 0 0 0 0 0 PRESSAVG: 39050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39050 0 0 0 0 0 0 0 0 0 ENERGY: 39050 236.2953 690.0508 300.4885 41.6734 -22806.4942 1569.3135 4.1211 0.0000 4429.1424 -15535.4091 319.2503 -15517.3322 -15516.3783 316.1393 PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 232.8515 736.0745 306.2001 42.1301 -22785.7779 1574.2228 4.3987 0.0000 4354.9970 -15534.9031 313.9059 -15516.5346 -15516.6221 316.2451 PRESSURE: 39150 0 0 0 0 0 0 0 0 0 GPRESSURE: 39150 0 0 0 0 0 0 0 0 0 PRESSAVG: 39150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39150 0 0 0 0 0 0 0 0 0 ENERGY: 39150 231.4168 692.8238 294.1119 37.9026 -22627.1018 1504.1012 3.4676 0.0000 4328.6968 -15534.5811 312.0102 -15516.3930 -15516.2434 311.3949 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 232.5338 663.3223 301.6148 37.8807 -22751.0773 1534.4112 5.2861 0.0000 4439.9548 -15536.0735 320.0296 -15518.1390 -15516.9273 312.4990 PRESSURE: 39250 0 0 0 0 0 0 0 0 0 GPRESSURE: 39250 0 0 0 0 0 0 0 0 0 PRESSAVG: 39250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39250 0 0 0 0 0 0 0 0 0 ENERGY: 39250 252.2419 699.4776 291.5122 33.9033 -22930.3135 1727.1874 3.8857 0.0000 4386.8690 -15535.2363 316.2032 -15516.9231 -15516.7394 313.8590 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 231.0289 699.4773 297.5417 44.7728 -22791.2364 1601.6338 5.6023 0.0000 4375.7882 -15535.3914 315.4045 -15517.0609 -15516.5442 317.1650 PRESSURE: 39350 0 0 0 0 0 0 0 0 0 GPRESSURE: 39350 0 0 0 0 0 0 0 0 0 PRESSAVG: 39350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39350 0 0 0 0 0 0 0 0 0 ENERGY: 39350 247.8780 692.8265 304.6774 37.9419 -22765.6730 1605.3618 3.8552 0.0000 4339.4746 -15533.6577 312.7871 -15514.7507 -15516.4011 316.6241 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 227.9869 702.7482 295.0978 43.2810 -22734.2779 1606.8247 4.6622 0.0000 4317.8693 -15535.8079 311.2298 -15517.6145 -15516.3629 313.8535 PRESSURE: 39450 0 0 0 0 0 0 0 0 0 GPRESSURE: 39450 0 0 0 0 0 0 0 0 0 PRESSAVG: 39450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39450 0 0 0 0 0 0 0 0 0 ENERGY: 39450 249.1233 725.5242 310.4429 37.0946 -22719.0163 1551.5176 3.5070 0.0000 4307.3078 -15534.4989 310.4685 -15515.9087 -15516.7395 312.9704 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 TIMING: 39500 CPU: 5589.17, 0.141908/step Wall: 5595.89, 0.141893/step, 18.1505 hours remaining, 22316 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 39500 243.8464 679.5856 306.2038 45.7878 -22745.9210 1605.3960 5.6350 0.0000 4325.1022 -15534.3641 311.7511 -15515.8187 -15516.4705 313.4394 PRESSURE: 39550 0 0 0 0 0 0 0 0 0 GPRESSURE: 39550 0 0 0 0 0 0 0 0 0 PRESSAVG: 39550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39550 0 0 0 0 0 0 0 0 0 ENERGY: 39550 218.0906 712.5165 302.1485 37.3323 -22730.3890 1578.8345 2.5930 0.0000 4343.9419 -15534.9317 313.1091 -15516.6157 -15516.3003 314.4439 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 241.9277 712.6835 311.0471 38.4385 -22767.9160 1575.4572 3.0471 0.0000 4351.5670 -15533.7478 313.6587 -15514.8626 -15516.4715 314.2151 PRESSURE: 39650 0 0 0 0 0 0 0 0 0 GPRESSURE: 39650 0 0 0 0 0 0 0 0 0 PRESSAVG: 39650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39650 0 0 0 0 0 0 0 0 0 ENERGY: 39650 248.5195 684.8046 294.2404 41.4358 -22874.2615 1619.4983 1.0287 0.0000 4449.0920 -15535.6422 320.6882 -15517.1438 -15517.0437 317.2534 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 224.8554 705.6614 297.6342 36.7424 -22735.3500 1617.0527 1.7807 0.0000 4318.0101 -15533.6131 311.2399 -15514.6252 -15516.2348 316.5633 PRESSURE: 39750 0 0 0 0 0 0 0 0 0 GPRESSURE: 39750 0 0 0 0 0 0 0 0 0 PRESSAVG: 39750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39750 0 0 0 0 0 0 0 0 0 ENERGY: 39750 228.2724 728.7708 309.6932 34.7771 -22823.6001 1576.8474 8.9653 0.0000 4402.5640 -15533.7099 317.3345 -15514.6870 -15516.2758 314.3883 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 226.9765 717.7374 312.7325 42.4099 -22927.8475 1694.3289 2.8273 0.0000 4395.2651 -15535.5700 316.8084 -15517.4209 -15516.1119 318.7546 PRESSURE: 39850 0 0 0 0 0 0 0 0 0 GPRESSURE: 39850 0 0 0 0 0 0 0 0 0 PRESSAVG: 39850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39850 0 0 0 0 0 0 0 0 0 ENERGY: 39850 227.2464 688.6318 298.9773 40.6521 -22963.7433 1763.3025 6.7349 0.0000 4402.8901 -15535.3081 317.3580 -15517.0830 -15516.4462 318.3490 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 243.2271 723.9265 313.4071 37.2179 -22797.5563 1608.3800 6.2918 0.0000 4330.5333 -15534.5725 312.1426 -15516.1840 -15516.6659 315.3900 PRESSURE: 39950 0 0 0 0 0 0 0 0 0 GPRESSURE: 39950 0 0 0 0 0 0 0 0 0 PRESSAVG: 39950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39950 0 0 0 0 0 0 0 0 0 ENERGY: 39950 236.6141 711.6566 305.1740 34.8874 -22704.5559 1526.9536 3.6950 0.0000 4349.7078 -15535.8674 313.5247 -15518.0011 -15516.3525 313.5411 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 5660.57, 0.142796/step Wall: 5667.29, 0.142803/step, 18.247 hours remaining, 22360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40000 231.0245 730.2730 305.1786 39.1935 -22759.1937 1547.5956 4.1511 0.0000 4366.8041 -15534.9733 314.7570 -15516.8340 -15516.5527 313.8100 PRESSURE: 40050 0 0 0 0 0 0 0 0 0 GPRESSURE: 40050 0 0 0 0 0 0 0 0 0 PRESSAVG: 40050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40050 0 0 0 0 0 0 0 0 0 ENERGY: 40050 222.7097 697.5357 309.9387 41.8944 -22731.9339 1561.8755 1.9552 0.0000 4361.3580 -15534.6667 314.3644 -15516.2799 -15516.8189 311.5736 PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 245.9803 685.6185 306.5307 35.6182 -22850.2283 1668.2265 2.4773 0.0000 4372.2731 -15533.5036 315.1512 -15514.6859 -15516.4494 315.5317 PRESSURE: 40150 0 0 0 0 0 0 0 0 0 GPRESSURE: 40150 0 0 0 0 0 0 0 0 0 PRESSAVG: 40150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40150 0 0 0 0 0 0 0 0 0 ENERGY: 40150 224.7302 725.7540 307.4590 34.2202 -22731.5288 1591.1558 3.5292 0.0000 4310.7162 -15533.9641 310.7142 -15515.4440 -15516.0219 316.3352 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 231.7836 720.2760 312.9195 42.6869 -22675.9812 1527.6934 2.8777 0.0000 4304.9704 -15532.7736 310.3000 -15513.7290 -15516.1167 312.8219 PRESSURE: 40250 0 0 0 0 0 0 0 0 0 GPRESSURE: 40250 0 0 0 0 0 0 0 0 0 PRESSAVG: 40250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40250 0 0 0 0 0 0 0 0 0 ENERGY: 40250 252.1616 739.1868 306.8429 42.5456 -22811.1683 1634.9309 6.2473 0.0000 4297.2279 -15532.0254 309.7420 -15512.6949 -15515.9308 314.9003 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 254.8858 692.9987 290.7556 37.0486 -22629.2804 1466.4187 3.9599 0.0000 4348.0710 -15535.1423 313.4067 -15516.9399 -15516.4032 312.1060 PRESSURE: 40350 0 0 0 0 0 0 0 0 0 GPRESSURE: 40350 0 0 0 0 0 0 0 0 0 PRESSAVG: 40350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40350 0 0 0 0 0 0 0 0 0 ENERGY: 40350 245.8230 690.8930 303.0316 49.9563 -22873.5637 1666.5503 4.7665 0.0000 4377.7729 -15534.7700 315.5476 -15516.1726 -15517.0499 312.1616 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 256.6980 730.0735 301.0861 39.5571 -22836.7434 1636.6079 4.0565 0.0000 4335.6597 -15533.0046 312.5121 -15514.0390 -15516.1330 313.7958 PRESSURE: 40450 0 0 0 0 0 0 0 0 0 GPRESSURE: 40450 0 0 0 0 0 0 0 0 0 PRESSAVG: 40450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40450 0 0 0 0 0 0 0 0 0 ENERGY: 40450 230.0478 718.6664 326.8875 45.8332 -22878.7008 1643.0537 5.5767 0.0000 4373.6067 -15535.0288 315.2473 -15516.7306 -15516.4309 315.7970 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 TIMING: 40500 CPU: 5731.69, 0.142252/step Wall: 5738.74, 0.142904/step, 18.2402 hours remaining, 22360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 40500 252.2524 694.4408 304.6564 43.3604 -22779.4911 1577.4761 6.3343 0.0000 4366.0682 -15534.9024 314.7039 -15516.7290 -15516.2472 314.4058 PRESSURE: 40550 0 0 0 0 0 0 0 0 0 GPRESSURE: 40550 0 0 0 0 0 0 0 0 0 PRESSAVG: 40550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40550 0 0 0 0 0 0 0 0 0 ENERGY: 40550 232.6190 660.5446 329.5263 45.3557 -22791.0240 1592.3436 4.4549 0.0000 4389.0492 -15537.1306 316.3604 -15519.4656 -15517.0259 312.9429 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 249.4773 699.8806 319.1970 41.3656 -22811.6090 1645.9441 2.7316 0.0000 4318.6219 -15534.3910 311.2840 -15515.8186 -15516.7944 315.5950 PRESSURE: 40650 0 0 0 0 0 0 0 0 0 GPRESSURE: 40650 0 0 0 0 0 0 0 0 0 PRESSAVG: 40650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40650 0 0 0 0 0 0 0 0 0 ENERGY: 40650 243.8294 711.7526 311.3131 34.2507 -22882.6636 1701.8553 3.7763 0.0000 4341.4835 -15534.4027 312.9319 -15515.7036 -15516.6985 310.7454 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 228.1803 704.1268 307.9936 32.2392 -22839.6543 1700.2991 5.5214 0.0000 4327.4046 -15533.8893 311.9171 -15514.9388 -15516.4833 314.2030 PRESSURE: 40750 0 0 0 0 0 0 0 0 0 GPRESSURE: 40750 0 0 0 0 0 0 0 0 0 PRESSAVG: 40750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40750 0 0 0 0 0 0 0 0 0 ENERGY: 40750 230.5477 693.2059 306.3663 40.8542 -22666.5847 1580.0419 4.8803 0.0000 4275.2139 -15535.4745 308.1552 -15516.9710 -15516.8134 312.7906 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 236.8679 718.8329 321.2511 42.1901 -22807.6021 1644.0820 5.8097 0.0000 4304.4524 -15534.1160 310.2627 -15515.1243 -15516.2577 311.6932 PRESSURE: 40850 0 0 0 0 0 0 0 0 0 GPRESSURE: 40850 0 0 0 0 0 0 0 0 0 PRESSAVG: 40850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40850 0 0 0 0 0 0 0 0 0 ENERGY: 40850 222.5938 709.2244 336.0142 46.8189 -22858.3194 1624.0356 5.0923 0.0000 4381.0850 -15533.4551 315.7863 -15514.1329 -15516.6474 314.9385 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 229.1151 714.4968 321.5287 38.4492 -22711.5456 1575.8847 8.0000 0.0000 4289.8626 -15534.2085 309.2111 -15515.6763 -15515.8195 313.9921 PRESSURE: 40950 0 0 0 0 0 0 0 0 0 GPRESSURE: 40950 0 0 0 0 0 0 0 0 0 PRESSAVG: 40950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40950 0 0 0 0 0 0 0 0 0 ENERGY: 40950 235.7114 689.3332 309.1308 46.2329 -22875.2168 1719.9638 5.1732 0.0000 4334.9679 -15534.7036 312.4622 -15516.0369 -15516.8004 312.7650 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 5802.71, 0.142036/step Wall: 5809.76, 0.14203/step, 18.1088 hours remaining, 22360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 41000 237.7760 657.2810 318.0140 40.6177 -22602.0191 1469.8713 3.8520 0.0000 4339.7008 -15534.9061 312.8034 -15516.4604 -15516.3777 314.9678 PRESSURE: 41050 0 0 0 0 0 0 0 0 0 GPRESSURE: 41050 0 0 0 0 0 0 0 0 0 PRESSAVG: 41050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41050 0 0 0 0 0 0 0 0 0 ENERGY: 41050 228.9926 688.1582 329.7227 41.0713 -22786.3919 1586.8536 3.9186 0.0000 4372.1423 -15535.5327 315.1417 -15517.0368 -15516.6393 312.7062 PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 225.8890 697.4148 315.2466 43.3105 -22832.9664 1638.8327 1.1888 0.0000 4375.8618 -15535.2220 315.4098 -15516.5343 -15516.7274 314.2969 PRESSURE: 41150 0 0 0 0 0 0 0 0 0 GPRESSURE: 41150 0 0 0 0 0 0 0 0 0 PRESSAVG: 41150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41150 0 0 0 0 0 0 0 0 0 ENERGY: 41150 229.0409 702.8603 316.2115 44.7563 -22690.7068 1533.9249 3.8490 0.0000 4325.9292 -15534.1347 311.8107 -15515.2432 -15515.9035 314.7687 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 229.0620 707.8249 320.8126 43.9796 -22771.5340 1627.8012 5.6561 0.0000 4301.9736 -15534.4240 310.0840 -15515.3876 -15516.8113 311.9635 PRESSURE: 41250 0 0 0 0 0 0 0 0 0 GPRESSURE: 41250 0 0 0 0 0 0 0 0 0 PRESSAVG: 41250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41250 0 0 0 0 0 0 0 0 0 ENERGY: 41250 250.3205 721.2260 310.7345 45.3090 -22839.4100 1608.8035 4.3198 0.0000 4364.6629 -15534.0339 314.6026 -15515.1971 -15516.5869 314.7505 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 245.1736 685.7620 313.6698 42.9852 -22776.2826 1584.2203 2.9877 0.0000 4366.7799 -15534.7041 314.7552 -15516.1660 -15516.4795 313.1834 PRESSURE: 41350 0 0 0 0 0 0 0 0 0 GPRESSURE: 41350 0 0 0 0 0 0 0 0 0 PRESSAVG: 41350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41350 0 0 0 0 0 0 0 0 0 ENERGY: 41350 232.9871 706.6480 299.8731 48.4524 -22875.2992 1705.3954 2.1096 0.0000 4344.8794 -15534.9541 313.1767 -15516.4043 -15516.6195 314.7050 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 236.4973 712.0118 313.6757 37.2312 -22803.9292 1638.7150 4.4666 0.0000 4326.9643 -15534.3672 311.8853 -15515.9203 -15515.9752 314.9647 PRESSURE: 41450 0 0 0 0 0 0 0 0 0 GPRESSURE: 41450 0 0 0 0 0 0 0 0 0 PRESSAVG: 41450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41450 0 0 0 0 0 0 0 0 0 ENERGY: 41450 240.7166 683.1205 295.8263 43.7185 -22828.6660 1651.9703 4.7703 0.0000 4373.7565 -15534.7870 315.2581 -15516.3157 -15516.7734 315.1862 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 TIMING: 41500 CPU: 5873.48, 0.141542/step Wall: 5880.52, 0.141524/step, 18.0246 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 41500 221.0214 685.5579 295.5819 39.2013 -22763.1642 1595.9930 3.9914 0.0000 4386.3327 -15535.4845 316.1646 -15517.2407 -15516.8318 314.7157 PRESSURE: 41550 0 0 0 0 0 0 0 0 0 GPRESSURE: 41550 0 0 0 0 0 0 0 0 0 PRESSAVG: 41550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41550 0 0 0 0 0 0 0 0 0 ENERGY: 41550 226.6446 634.8996 318.1820 36.4392 -22672.9349 1563.3480 8.1096 0.0000 4349.8526 -15535.4594 313.5351 -15517.3569 -15516.4848 315.8694 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 216.3591 721.8084 307.7203 40.8467 -22842.6853 1654.4180 4.7564 0.0000 4361.5825 -15535.1937 314.3806 -15516.8603 -15516.8470 312.6774 PRESSURE: 41650 0 0 0 0 0 0 0 0 0 GPRESSURE: 41650 0 0 0 0 0 0 0 0 0 PRESSAVG: 41650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41650 0 0 0 0 0 0 0 0 0 ENERGY: 41650 245.4050 732.0110 314.5674 36.8877 -22873.7220 1570.8147 3.4919 0.0000 4435.9788 -15534.5656 319.7430 -15515.9642 -15517.1159 317.1264 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 205.4164 709.3086 302.4904 49.7902 -22749.9463 1612.1525 3.6686 0.0000 4331.1274 -15535.9923 312.1854 -15517.6733 -15517.3262 315.2822 PRESSURE: 41750 0 0 0 0 0 0 0 0 0 GPRESSURE: 41750 0 0 0 0 0 0 0 0 0 PRESSAVG: 41750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41750 0 0 0 0 0 0 0 0 0 ENERGY: 41750 226.2778 714.6149 302.9950 38.5692 -22790.3185 1626.3372 4.7114 0.0000 4341.9326 -15534.8804 312.9642 -15516.4090 -15516.0458 311.8955 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 218.8868 665.9485 311.8886 41.8578 -22620.8857 1495.6038 4.0912 0.0000 4346.4384 -15536.1706 313.2890 -15518.3632 -15515.8526 313.6324 PRESSURE: 41850 0 0 0 0 0 0 0 0 0 GPRESSURE: 41850 0 0 0 0 0 0 0 0 0 PRESSAVG: 41850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41850 0 0 0 0 0 0 0 0 0 ENERGY: 41850 246.1936 687.4534 303.6035 35.1885 -22778.1491 1586.1630 6.3827 0.0000 4377.9332 -15535.2313 315.5591 -15516.6843 -15516.6756 313.9325 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 245.5216 685.2076 298.9832 44.7059 -22630.6297 1426.1672 4.0727 0.0000 4390.5131 -15535.4582 316.4659 -15517.1898 -15516.1579 314.7099 PRESSURE: 41950 0 0 0 0 0 0 0 0 0 GPRESSURE: 41950 0 0 0 0 0 0 0 0 0 PRESSAVG: 41950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41950 0 0 0 0 0 0 0 0 0 ENERGY: 41950 216.1961 694.3025 293.1497 35.8010 -22739.5278 1633.1819 4.1723 0.0000 4327.4512 -15535.2730 311.9204 -15517.0392 -15516.3013 314.5543 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 5944.55, 0.142138/step Wall: 5951.58, 0.142119/step, 18.0807 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 42000 238.7786 716.6279 286.6399 46.6706 -22728.3838 1546.5913 3.4463 0.0000 4355.1288 -15534.5003 313.9154 -15515.7082 -15516.5675 313.6362 PRESSURE: 42050 0 0 0 0 0 0 0 0 0 GPRESSURE: 42050 0 0 0 0 0 0 0 0 0 PRESSAVG: 42050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42050 0 0 0 0 0 0 0 0 0 ENERGY: 42050 217.5896 717.5557 297.8138 37.7481 -22672.1149 1541.2795 2.3387 0.0000 4323.0855 -15534.7040 311.6058 -15516.2630 -15515.9629 313.9664 PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 236.3183 737.8952 311.4762 42.2657 -22762.9902 1504.8674 7.3820 0.0000 4389.0860 -15533.6994 316.3630 -15514.6064 -15516.8302 313.2942 PRESSURE: 42150 0 0 0 0 0 0 0 0 0 GPRESSURE: 42150 0 0 0 0 0 0 0 0 0 PRESSAVG: 42150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42150 0 0 0 0 0 0 0 0 0 ENERGY: 42150 243.8227 725.6389 295.7175 41.1074 -22752.2372 1522.5721 6.2960 0.0000 4381.6882 -15535.3944 315.8298 -15517.0527 -15516.4986 314.8731 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 229.1414 682.1739 307.0133 42.9708 -22717.8287 1537.3740 3.1279 0.0000 4379.3733 -15536.6542 315.6630 -15518.8835 -15516.3215 316.0837 PRESSURE: 42250 0 0 0 0 0 0 0 0 0 GPRESSURE: 42250 0 0 0 0 0 0 0 0 0 PRESSAVG: 42250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42250 0 0 0 0 0 0 0 0 0 ENERGY: 42250 226.8659 707.3051 301.3561 43.3326 -22869.7421 1607.8135 2.0612 0.0000 4446.3635 -15534.6443 320.4916 -15515.8860 -15516.8916 317.7594 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 241.9486 724.4293 296.3727 39.8443 -22803.1347 1605.4847 8.7153 0.0000 4352.2085 -15534.1311 313.7049 -15515.4525 -15516.4446 315.2315 PRESSURE: 42350 0 0 0 0 0 0 0 0 0 GPRESSURE: 42350 0 0 0 0 0 0 0 0 0 PRESSAVG: 42350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42350 0 0 0 0 0 0 0 0 0 ENERGY: 42350 254.5060 669.6716 297.1159 44.3442 -22724.8039 1562.3345 2.8930 0.0000 4357.9677 -15535.9710 314.1200 -15517.8214 -15516.9154 315.9751 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 216.6596 674.0316 321.6768 44.8423 -22787.0967 1640.4678 3.0876 0.0000 4350.6941 -15535.6369 313.5958 -15517.4123 -15516.5712 314.3701 PRESSURE: 42450 0 0 0 0 0 0 0 0 0 GPRESSURE: 42450 0 0 0 0 0 0 0 0 0 PRESSAVG: 42450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42450 0 0 0 0 0 0 0 0 0 ENERGY: 42450 236.5166 717.5854 300.9189 41.1080 -22827.3192 1650.6733 4.1345 0.0000 4342.5702 -15533.8123 313.0102 -15515.2092 -15516.1267 316.7038 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 TIMING: 42500 CPU: 6015.77, 0.142428/step Wall: 6023.12, 0.14307/step, 18.1818 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 42500 228.4198 727.2710 312.5756 37.2469 -22824.2319 1583.5943 3.0380 0.0000 4397.8590 -15534.2274 316.9954 -15515.5529 -15516.7952 314.7223 PRESSURE: 42550 0 0 0 0 0 0 0 0 0 GPRESSURE: 42550 0 0 0 0 0 0 0 0 0 PRESSAVG: 42550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42550 0 0 0 0 0 0 0 0 0 ENERGY: 42550 214.7939 725.3641 294.8184 43.1373 -22905.2077 1653.9123 2.6885 0.0000 4434.2485 -15536.2447 319.6183 -15518.4140 -15516.5110 317.0497 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 253.5636 679.5380 313.2444 43.3440 -22767.7654 1599.2615 2.5312 0.0000 4342.5729 -15533.7099 313.0104 -15515.2687 -15516.2503 316.2868 PRESSURE: 42650 0 0 0 0 0 0 0 0 0 GPRESSURE: 42650 0 0 0 0 0 0 0 0 0 PRESSAVG: 42650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42650 0 0 0 0 0 0 0 0 0 ENERGY: 42650 224.6835 716.1659 292.1971 41.3964 -22768.0172 1538.4839 3.4943 0.0000 4415.5160 -15536.0801 318.2681 -15518.1256 -15516.7490 316.6330 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 219.8719 736.3464 304.2826 42.3509 -22869.9649 1649.9566 8.2463 0.0000 4373.8059 -15535.1042 315.2617 -15516.6534 -15516.5614 316.4149 PRESSURE: 42750 0 0 0 0 0 0 0 0 0 GPRESSURE: 42750 0 0 0 0 0 0 0 0 0 PRESSAVG: 42750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42750 0 0 0 0 0 0 0 0 0 ENERGY: 42750 231.7012 733.6343 304.9174 40.4122 -22751.0497 1513.4223 3.7446 0.0000 4389.2074 -15534.0103 316.3718 -15515.4308 -15516.0993 315.1961 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 234.9296 700.7423 300.2049 48.8463 -22710.8002 1556.3474 3.8126 0.0000 4332.8288 -15533.0884 312.3080 -15514.3118 -15516.0764 314.7664 PRESSURE: 42850 0 0 0 0 0 0 0 0 0 GPRESSURE: 42850 0 0 0 0 0 0 0 0 0 PRESSAVG: 42850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42850 0 0 0 0 0 0 0 0 0 ENERGY: 42850 225.8101 724.3574 302.7859 48.3644 -22637.7478 1518.5214 3.9132 0.0000 4280.9132 -15533.0821 308.5660 -15514.5302 -15515.8469 313.3655 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 213.0189 702.4020 289.5359 47.9383 -22680.0206 1530.0060 5.7838 0.0000 4355.8221 -15535.5135 313.9654 -15517.6441 -15516.4736 310.5343 PRESSURE: 42950 0 0 0 0 0 0 0 0 0 GPRESSURE: 42950 0 0 0 0 0 0 0 0 0 PRESSAVG: 42950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42950 0 0 0 0 0 0 0 0 0 ENERGY: 42950 229.0421 725.8349 312.3888 38.8333 -22802.2940 1621.2525 3.6256 0.0000 4338.0852 -15533.2318 312.6869 -15514.5723 -15516.0236 313.4658 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 6086.78, 0.142026/step Wall: 6094.12, 0.142009/step, 18.0273 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 43000 219.7931 684.0829 302.2195 46.0581 -22693.1034 1583.3577 1.7234 0.0000 4322.0562 -15533.8126 311.5316 -15515.4541 -15516.1865 313.1271 PRESSURE: 43050 0 0 0 0 0 0 0 0 0 GPRESSURE: 43050 0 0 0 0 0 0 0 0 0 PRESSAVG: 43050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43050 0 0 0 0 0 0 0 0 0 ENERGY: 43050 230.4430 678.1871 298.5374 40.9392 -22730.2053 1563.7715 3.9892 0.0000 4379.5409 -15534.7969 315.6750 -15516.7586 -15516.0368 314.1199 PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 224.6082 734.5554 322.3512 35.4554 -22708.9400 1581.0798 2.6777 0.0000 4274.4686 -15533.7438 308.1015 -15515.3002 -15516.1007 312.6444 PRESSURE: 43150 0 0 0 0 0 0 0 0 0 GPRESSURE: 43150 0 0 0 0 0 0 0 0 0 PRESSAVG: 43150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43150 0 0 0 0 0 0 0 0 0 ENERGY: 43150 222.2357 719.1101 296.8624 40.3180 -22731.1990 1602.2107 2.9782 0.0000 4312.9331 -15534.5507 310.8740 -15516.3161 -15516.1715 311.3302 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 249.3590 705.9586 300.4809 40.6567 -22866.0636 1665.5882 5.9090 0.0000 4363.2394 -15534.8717 314.5000 -15516.6647 -15516.5092 312.9340 PRESSURE: 43250 0 0 0 0 0 0 0 0 0 GPRESSURE: 43250 0 0 0 0 0 0 0 0 0 PRESSAVG: 43250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43250 0 0 0 0 0 0 0 0 0 ENERGY: 43250 240.0425 702.4886 318.1408 41.1493 -22692.2846 1514.9202 3.8348 0.0000 4338.6040 -15533.1044 312.7243 -15514.5045 -15515.9957 315.8609 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 242.4276 697.1301 307.0105 46.4954 -22761.6223 1547.5796 6.9715 0.0000 4379.3408 -15534.6668 315.6606 -15516.5387 -15516.2564 313.9982 PRESSURE: 43350 0 0 0 0 0 0 0 0 0 GPRESSURE: 43350 0 0 0 0 0 0 0 0 0 PRESSAVG: 43350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43350 0 0 0 0 0 0 0 0 0 ENERGY: 43350 217.1366 674.4566 304.3381 37.6283 -22666.8599 1491.3699 6.8881 0.0000 4397.9630 -15537.0793 317.0029 -15519.7832 -15516.4683 313.4194 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 236.4686 680.2160 315.1259 36.1319 -22860.4341 1687.5847 4.5581 0.0000 4366.5621 -15533.7866 314.7395 -15514.9506 -15516.7181 316.3830 PRESSURE: 43450 0 0 0 0 0 0 0 0 0 GPRESSURE: 43450 0 0 0 0 0 0 0 0 0 PRESSAVG: 43450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43450 0 0 0 0 0 0 0 0 0 ENERGY: 43450 235.4264 685.4683 310.9071 49.0406 -22661.0710 1511.6496 4.9216 0.0000 4329.1841 -15534.4732 312.0453 -15516.0214 -15515.9506 316.8985 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 TIMING: 43500 CPU: 6157.85, 0.142144/step Wall: 6165.19, 0.142132/step, 18.0231 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 43500 226.8614 726.3301 312.0281 43.5174 -22923.7626 1707.1349 5.4055 0.0000 4367.9073 -15534.5780 314.8365 -15515.6700 -15516.6381 315.1743 PRESSURE: 43550 0 0 0 0 0 0 0 0 0 GPRESSURE: 43550 0 0 0 0 0 0 0 0 0 PRESSAVG: 43550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43550 0 0 0 0 0 0 0 0 0 ENERGY: 43550 239.6537 716.8394 323.3181 39.7590 -22722.1142 1569.4326 5.2376 0.0000 4293.8853 -15533.9883 309.5010 -15515.3062 -15516.1679 315.3955 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 241.9478 674.2761 293.7688 38.8425 -22780.4072 1617.6270 6.5832 0.0000 4371.6579 -15535.7039 315.1068 -15517.6543 -15516.2490 312.4280 PRESSURE: 43650 0 0 0 0 0 0 0 0 0 GPRESSURE: 43650 0 0 0 0 0 0 0 0 0 PRESSAVG: 43650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43650 0 0 0 0 0 0 0 0 0 ENERGY: 43650 247.4362 679.8890 300.6369 42.7364 -22760.7997 1525.7581 2.6211 0.0000 4424.8511 -15536.8709 318.9410 -15519.3913 -15516.1224 313.3402 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 224.6373 692.7434 314.8108 38.3456 -22838.4375 1654.6199 2.3685 0.0000 4376.4136 -15534.4984 315.4496 -15516.3716 -15515.8500 315.8457 PRESSURE: 43750 0 0 0 0 0 0 0 0 0 GPRESSURE: 43750 0 0 0 0 0 0 0 0 0 PRESSAVG: 43750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43750 0 0 0 0 0 0 0 0 0 ENERGY: 43750 233.7472 702.1395 314.5882 47.2592 -22671.2742 1464.6416 1.6664 0.0000 4373.0845 -15534.1475 315.2097 -15515.9746 -15516.0336 314.4150 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 250.2649 705.0311 325.7726 40.3371 -22729.5699 1601.7703 2.6659 0.0000 4270.9674 -15532.7606 307.8491 -15514.0308 -15516.2282 311.9576 PRESSURE: 43850 0 0 0 0 0 0 0 0 0 GPRESSURE: 43850 0 0 0 0 0 0 0 0 0 PRESSAVG: 43850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43850 0 0 0 0 0 0 0 0 0 ENERGY: 43850 262.2845 704.7190 310.2159 46.5220 -22972.5433 1659.8768 4.8930 0.0000 4449.8828 -15534.1493 320.7452 -15515.8698 -15516.1499 317.6838 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 233.3378 697.1917 310.6795 42.9054 -22881.6532 1661.9400 2.3502 0.0000 4398.5296 -15534.7192 317.0437 -15516.7666 -15516.2022 318.0439 PRESSURE: 43950 0 0 0 0 0 0 0 0 0 GPRESSURE: 43950 0 0 0 0 0 0 0 0 0 PRESSAVG: 43950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43950 0 0 0 0 0 0 0 0 0 ENERGY: 43950 235.4067 737.3293 318.0548 41.4984 -22880.4421 1611.8739 2.3137 0.0000 4400.4967 -15533.4685 317.1855 -15515.1306 -15516.5305 317.4627 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 6228.64, 0.141582/step Wall: 6235.97, 0.141561/step, 17.931 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 44000 214.5683 722.7880 303.7279 35.8205 -22774.9506 1551.6248 5.8004 0.0000 4405.9157 -15534.7050 317.5761 -15516.7245 -15516.6738 315.5087 PRESSURE: 44050 0 0 0 0 0 0 0 0 0 GPRESSURE: 44050 0 0 0 0 0 0 0 0 0 PRESSAVG: 44050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44050 0 0 0 0 0 0 0 0 0 ENERGY: 44050 219.4231 681.5383 303.9441 46.4138 -22951.3307 1769.8311 3.7147 0.0000 4390.7155 -15535.7501 316.4805 -15517.8946 -15516.5206 317.7026 PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 228.8866 690.4969 309.3088 42.4155 -22765.8274 1612.1390 4.9146 0.0000 4344.5842 -15533.0818 313.1554 -15514.5218 -15515.9912 317.4731 PRESSURE: 44150 0 0 0 0 0 0 0 0 0 GPRESSURE: 44150 0 0 0 0 0 0 0 0 0 PRESSAVG: 44150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44150 0 0 0 0 0 0 0 0 0 ENERGY: 44150 219.9459 691.1245 314.2280 41.5283 -22785.6664 1594.6477 7.6578 0.0000 4381.0436 -15535.4905 315.7833 -15517.4586 -15516.8020 316.7971 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 219.2145 698.3804 301.8149 40.2520 -22720.9795 1560.7649 3.7945 0.0000 4362.6675 -15534.0907 314.4588 -15515.5575 -15516.2964 314.4704 PRESSURE: 44250 0 0 0 0 0 0 0 0 0 GPRESSURE: 44250 0 0 0 0 0 0 0 0 0 PRESSAVG: 44250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44250 0 0 0 0 0 0 0 0 0 ENERGY: 44250 229.9721 731.1483 314.7431 46.6933 -22931.5803 1712.7594 2.2799 0.0000 4360.4948 -15533.4894 314.3022 -15514.8081 -15516.0139 314.5084 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 235.8941 699.5590 309.9617 57.2833 -22771.1011 1572.7260 5.9202 0.0000 4355.2684 -15534.4884 313.9255 -15516.2897 -15515.9980 318.5039 PRESSURE: 44350 0 0 0 0 0 0 0 0 0 GPRESSURE: 44350 0 0 0 0 0 0 0 0 0 PRESSAVG: 44350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44350 0 0 0 0 0 0 0 0 0 ENERGY: 44350 243.1836 697.6422 302.5698 55.8310 -22720.6257 1542.4155 5.9499 0.0000 4338.4042 -15534.6293 312.7099 -15516.7838 -15516.0247 315.6955 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 241.2252 720.4563 303.3277 45.7413 -22785.7052 1576.7364 7.6547 0.0000 4357.1711 -15533.3925 314.0626 -15514.8387 -15516.3572 313.6277 PRESSURE: 44450 0 0 0 0 0 0 0 0 0 GPRESSURE: 44450 0 0 0 0 0 0 0 0 0 PRESSAVG: 44450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44450 0 0 0 0 0 0 0 0 0 ENERGY: 44450 262.6707 690.5146 322.5752 44.7819 -22862.1812 1617.5893 3.8272 0.0000 4385.0542 -15535.1681 316.0724 -15517.1296 -15516.2257 314.5961 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 TIMING: 44500 CPU: 6299.96, 0.142628/step Wall: 6307.6, 0.14327/step, 18.1276 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 44500 229.4242 694.2951 321.0946 46.8162 -22829.2844 1630.2202 5.4141 0.0000 4367.6224 -15534.3977 314.8160 -15516.2137 -15516.0540 315.0093 PRESSURE: 44550 0 0 0 0 0 0 0 0 0 GPRESSURE: 44550 0 0 0 0 0 0 0 0 0 PRESSAVG: 44550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44550 0 0 0 0 0 0 0 0 0 ENERGY: 44550 243.7130 698.9713 312.8654 46.3178 -22837.9286 1578.5373 6.4967 0.0000 4416.0299 -15534.9972 318.3051 -15516.8211 -15516.5830 316.5388 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 217.9239 729.5251 322.0365 39.0931 -22813.8669 1594.3684 5.1661 0.0000 4370.6708 -15535.0830 315.0357 -15517.0137 -15516.2900 317.2678 PRESSURE: 44650 0 0 0 0 0 0 0 0 0 GPRESSURE: 44650 0 0 0 0 0 0 0 0 0 PRESSAVG: 44650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44650 0 0 0 0 0 0 0 0 0 ENERGY: 44650 234.3181 717.9450 317.5365 39.0419 -22958.8291 1666.3214 4.8276 0.0000 4443.2480 -15535.5906 320.2670 -15517.4659 -15516.8233 314.5663 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 245.4769 690.9982 297.6252 44.0707 -22875.9338 1650.2727 2.6780 0.0000 4409.3532 -15535.4589 317.8239 -15517.2601 -15516.5446 316.8564 PRESSURE: 44750 0 0 0 0 0 0 0 0 0 GPRESSURE: 44750 0 0 0 0 0 0 0 0 0 PRESSAVG: 44750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44750 0 0 0 0 0 0 0 0 0 ENERGY: 44750 240.3738 708.2654 318.2740 41.1721 -22807.1519 1557.6332 2.8315 0.0000 4403.2294 -15535.3726 317.3825 -15517.0061 -15516.3520 317.0932 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 231.8524 726.4891 319.7431 47.2891 -22800.7035 1518.9976 1.5128 0.0000 4420.3608 -15534.4587 318.6173 -15515.5779 -15516.4121 317.3500 PRESSURE: 44850 0 0 0 0 0 0 0 0 0 GPRESSURE: 44850 0 0 0 0 0 0 0 0 0 PRESSAVG: 44850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44850 0 0 0 0 0 0 0 0 0 ENERGY: 44850 233.2173 760.6249 313.5189 43.8825 -22827.2776 1538.1176 1.3107 0.0000 4402.4939 -15534.1117 317.3295 -15515.0462 -15516.1285 316.4708 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 243.1090 708.9053 312.2476 42.4234 -22839.8953 1593.9903 2.7481 0.0000 4401.9536 -15534.5179 317.2905 -15515.3978 -15516.1900 315.3635 PRESSURE: 44950 0 0 0 0 0 0 0 0 0 GPRESSURE: 44950 0 0 0 0 0 0 0 0 0 PRESSAVG: 44950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44950 0 0 0 0 0 0 0 0 0 ENERGY: 44950 232.3819 717.6073 305.8252 34.6850 -23002.9760 1751.9814 1.5071 0.0000 4423.2008 -15535.7874 318.8220 -15516.8249 -15516.5886 316.5158 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 6371.14, 0.14237/step Wall: 6378.78, 0.142361/step, 17.9928 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 45000 241.9227 735.3225 299.1541 42.8679 -22883.1872 1662.5230 3.7523 0.0000 4363.0672 -15534.5775 314.4876 -15515.1807 -15515.9675 318.7837 PRESSURE: 45050 0 0 0 0 0 0 0 0 0 GPRESSURE: 45050 0 0 0 0 0 0 0 0 0 PRESSAVG: 45050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45050 0 0 0 0 0 0 0 0 0 ENERGY: 45050 238.4322 752.9245 309.2532 38.2073 -22897.7628 1606.9367 4.3267 0.0000 4410.9064 -15536.7759 317.9358 -15518.2696 -15516.4075 316.7570 PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 250.8910 668.1741 323.7704 42.8578 -22889.0706 1645.5332 3.5985 0.0000 4417.4503 -15536.7953 318.4075 -15518.2694 -15516.6082 317.6534 PRESSURE: 45150 0 0 0 0 0 0 0 0 0 GPRESSURE: 45150 0 0 0 0 0 0 0 0 0 PRESSAVG: 45150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45150 0 0 0 0 0 0 0 0 0 ENERGY: 45150 243.8077 702.9635 313.3662 40.1593 -22834.6023 1659.6799 5.3698 0.0000 4333.4711 -15535.7848 312.3543 -15517.0249 -15516.3165 315.5364 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 252.5821 710.0435 306.7795 41.4238 -22801.8705 1633.5101 3.7984 0.0000 4318.8644 -15534.8686 311.3015 -15515.7943 -15516.4388 314.5209 PRESSURE: 45250 0 0 0 0 0 0 0 0 0 GPRESSURE: 45250 0 0 0 0 0 0 0 0 0 PRESSAVG: 45250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45250 0 0 0 0 0 0 0 0 0 ENERGY: 45250 250.9946 726.2600 293.7603 39.1758 -22858.4322 1634.5988 2.0287 0.0000 4375.9289 -15535.6850 315.4147 -15517.0785 -15516.6005 316.6799 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 217.3906 776.8603 305.6294 40.2081 -22877.5572 1641.1801 4.0653 0.0000 4359.0268 -15533.1966 314.1964 -15513.8917 -15516.3332 316.8040 PRESSURE: 45350 0 0 0 0 0 0 0 0 0 GPRESSURE: 45350 0 0 0 0 0 0 0 0 0 PRESSAVG: 45350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45350 0 0 0 0 0 0 0 0 0 ENERGY: 45350 244.0478 705.8235 308.1272 47.8817 -22891.8333 1684.6485 3.0229 0.0000 4363.2249 -15535.0569 314.4990 -15516.2937 -15516.3056 316.7085 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 230.6349 742.2643 306.4569 38.7994 -22905.8784 1618.0991 2.7006 0.0000 4431.8987 -15535.0245 319.4490 -15516.4932 -15516.2052 317.4128 PRESSURE: 45450 0 0 0 0 0 0 0 0 0 GPRESSURE: 45450 0 0 0 0 0 0 0 0 0 PRESSAVG: 45450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45450 0 0 0 0 0 0 0 0 0 ENERGY: 45450 249.9045 758.7772 303.7337 42.8972 -22806.1725 1623.3281 3.7829 0.0000 4289.9270 -15533.8218 309.2157 -15514.8766 -15516.4466 317.4321 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 TIMING: 45500 CPU: 6442.47, 0.142652/step Wall: 6450.1, 0.142631/step, 18.0072 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 45500 264.2904 742.5340 309.1649 44.9568 -22897.7992 1667.4521 5.2926 0.0000 4330.8037 -15533.3048 312.1621 -15514.3782 -15515.8807 314.5323 PRESSURE: 45550 0 0 0 0 0 0 0 0 0 GPRESSURE: 45550 0 0 0 0 0 0 0 0 0 PRESSAVG: 45550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45550 0 0 0 0 0 0 0 0 0 ENERGY: 45550 247.9191 735.7978 290.2394 38.6975 -22883.7751 1635.8772 3.7329 0.0000 4396.5880 -15534.9231 316.9038 -15516.4954 -15516.4546 316.1991 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 236.2601 686.0372 302.7965 40.1526 -22833.0038 1613.4326 1.3788 0.0000 4417.6082 -15535.3378 318.4189 -15516.9360 -15517.0116 316.0584 PRESSURE: 45650 0 0 0 0 0 0 0 0 0 GPRESSURE: 45650 0 0 0 0 0 0 0 0 0 PRESSAVG: 45650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45650 0 0 0 0 0 0 0 0 0 ENERGY: 45650 234.7030 714.2992 304.3720 37.3052 -22823.0316 1613.9219 4.3214 0.0000 4378.8708 -15535.2382 315.6267 -15516.8449 -15516.4057 315.7037 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 251.6835 707.5708 300.9841 44.4709 -22799.5290 1568.8057 3.3154 0.0000 4387.4673 -15535.2313 316.2464 -15516.7686 -15516.8567 314.8516 PRESSURE: 45750 0 0 0 0 0 0 0 0 0 GPRESSURE: 45750 0 0 0 0 0 0 0 0 0 PRESSAVG: 45750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45750 0 0 0 0 0 0 0 0 0 ENERGY: 45750 241.4294 703.0505 308.1873 47.7710 -22791.2001 1551.8044 2.5437 0.0000 4400.6116 -15535.8022 317.1938 -15517.9001 -15515.9413 315.2237 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 236.7024 682.5044 311.9098 41.9300 -22729.4576 1590.7943 2.3102 0.0000 4327.3691 -15535.9375 311.9145 -15518.0845 -15516.6127 315.4975 PRESSURE: 45850 0 0 0 0 0 0 0 0 0 GPRESSURE: 45850 0 0 0 0 0 0 0 0 0 PRESSAVG: 45850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45850 0 0 0 0 0 0 0 0 0 ENERGY: 45850 227.3841 713.9619 317.4352 48.5778 -22749.7352 1606.9496 3.6606 0.0000 4296.5119 -15535.2543 309.6903 -15517.0953 -15516.2730 312.3355 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 233.2367 725.6472 308.5166 34.2958 -22962.4090 1726.9620 1.8077 0.0000 4396.8165 -15535.1266 316.9202 -15516.7997 -15516.5099 314.9753 PRESSURE: 45950 0 0 0 0 0 0 0 0 0 GPRESSURE: 45950 0 0 0 0 0 0 0 0 0 PRESSAVG: 45950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45950 0 0 0 0 0 0 0 0 0 ENERGY: 45950 224.9054 666.9807 293.8339 37.3968 -22795.7923 1652.2289 4.1199 0.0000 4378.9543 -15537.3723 315.6328 -15519.9857 -15516.2715 315.4109 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 6513.5, 0.142068/step Wall: 6521.12, 0.142047/step, 17.9137 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 46000 235.4926 713.9897 311.6337 43.7148 -22898.2176 1762.2303 9.4773 0.0000 4287.0141 -15534.6651 309.0057 -15516.5609 -15516.1833 312.4354 PRESSURE: 46050 0 0 0 0 0 0 0 0 0 GPRESSURE: 46050 0 0 0 0 0 0 0 0 0 PRESSAVG: 46050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46050 0 0 0 0 0 0 0 0 0 ENERGY: 46050 243.9965 678.5950 313.7318 38.1338 -22816.5784 1640.0872 6.2880 0.0000 4360.8752 -15534.8709 314.3296 -15516.7446 -15516.6809 314.2781 PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 240.1662 704.0215 322.6528 50.3084 -22871.8903 1670.2304 1.9016 0.0000 4348.7547 -15533.8549 313.4560 -15515.4914 -15516.3459 317.1270 PRESSURE: 46150 0 0 0 0 0 0 0 0 0 GPRESSURE: 46150 0 0 0 0 0 0 0 0 0 PRESSAVG: 46150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46150 0 0 0 0 0 0 0 0 0 ENERGY: 46150 229.7151 691.3442 296.7946 45.5862 -22772.2950 1644.1572 2.9250 0.0000 4326.6996 -15535.0732 311.8663 -15517.2885 -15516.1345 314.1801 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 230.6525 753.3293 298.1239 42.3256 -22819.7583 1627.5868 4.8657 0.0000 4330.0264 -15532.8480 312.1061 -15514.0909 -15516.1151 312.4301 PRESSURE: 46250 0 0 0 0 0 0 0 0 0 GPRESSURE: 46250 0 0 0 0 0 0 0 0 0 PRESSAVG: 46250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46250 0 0 0 0 0 0 0 0 0 ENERGY: 46250 241.5298 759.2979 288.2248 39.1654 -22970.9838 1742.6311 3.0402 0.0000 4362.6282 -15534.4664 314.4560 -15516.0128 -15516.5063 316.8083 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 243.2944 686.8583 318.0554 53.9083 -22838.2042 1633.5983 6.0212 0.0000 4361.0517 -15535.4167 314.3423 -15517.3004 -15516.5626 315.5624 PRESSURE: 46350 0 0 0 0 0 0 0 0 0 GPRESSURE: 46350 0 0 0 0 0 0 0 0 0 PRESSAVG: 46350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46350 0 0 0 0 0 0 0 0 0 ENERGY: 46350 234.7528 705.8818 309.2304 41.9783 -22642.9063 1467.9578 6.2335 0.0000 4341.7381 -15535.1337 312.9502 -15516.9781 -15516.1736 312.5803 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 233.1721 670.8030 306.1133 47.5679 -22654.7556 1518.7841 6.3580 0.0000 4337.1452 -15534.8120 312.6192 -15516.4139 -15516.3661 313.8273 PRESSURE: 46450 0 0 0 0 0 0 0 0 0 GPRESSURE: 46450 0 0 0 0 0 0 0 0 0 PRESSAVG: 46450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46450 0 0 0 0 0 0 0 0 0 ENERGY: 46450 219.9582 714.3601 309.9593 37.6492 -22815.1512 1661.7526 4.3354 0.0000 4332.0622 -15535.0742 312.2528 -15516.6024 -15516.3745 312.7953 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 TIMING: 46500 CPU: 6584.54, 0.142068/step Wall: 6592.48, 0.142708/step, 17.9773 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 46500 247.4878 692.6248 291.7965 39.3051 -22826.5319 1612.1678 4.6532 0.0000 4403.6897 -15534.8071 317.4157 -15516.1495 -15516.5761 313.4189 PRESSURE: 46550 0 0 0 0 0 0 0 0 0 GPRESSURE: 46550 0 0 0 0 0 0 0 0 0 PRESSAVG: 46550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46550 0 0 0 0 0 0 0 0 0 ENERGY: 46550 220.4703 709.9157 299.4651 37.8059 -22745.7684 1616.2964 8.6375 0.0000 4318.3740 -15534.8034 311.2662 -15516.5482 -15515.9179 314.5492 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 239.8089 704.9368 295.5279 37.3420 -22724.5599 1568.8671 6.1363 0.0000 4337.3246 -15534.6163 312.6321 -15516.2085 -15516.4148 311.8573 PRESSURE: 46650 0 0 0 0 0 0 0 0 0 GPRESSURE: 46650 0 0 0 0 0 0 0 0 0 PRESSAVG: 46650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46650 0 0 0 0 0 0 0 0 0 ENERGY: 46650 255.0154 686.6656 286.1190 46.5977 -22846.9473 1628.2286 3.1440 0.0000 4405.0138 -15536.1632 317.5111 -15518.4896 -15516.2166 314.2149 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 216.8176 723.9568 305.1761 47.3237 -22807.8315 1604.8745 7.1017 0.0000 4366.3098 -15536.2713 314.7213 -15518.6469 -15516.2931 314.5328 PRESSURE: 46750 0 0 0 0 0 0 0 0 0 GPRESSURE: 46750 0 0 0 0 0 0 0 0 0 PRESSAVG: 46750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46750 0 0 0 0 0 0 0 0 0 ENERGY: 46750 227.9733 724.4975 290.9263 36.5353 -22899.9146 1655.7441 6.9541 0.0000 4422.1732 -15535.1108 318.7479 -15516.6886 -15517.0346 314.1329 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 252.5090 720.2531 308.0067 41.0312 -22902.8543 1663.2267 7.1268 0.0000 4376.0774 -15534.6236 315.4254 -15516.0295 -15516.4456 316.0419 PRESSURE: 46850 0 0 0 0 0 0 0 0 0 GPRESSURE: 46850 0 0 0 0 0 0 0 0 0 PRESSAVG: 46850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46850 0 0 0 0 0 0 0 0 0 ENERGY: 46850 244.0058 699.9300 286.5321 37.8722 -22766.2140 1611.5345 2.8965 0.0000 4348.5740 -15534.8689 313.4430 -15516.4668 -15516.0779 314.0021 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 243.6389 731.7141 296.2787 33.7036 -22751.3196 1593.8913 5.0556 0.0000 4312.6233 -15534.4142 310.8516 -15515.8431 -15516.1501 312.6794 PRESSURE: 46950 0 0 0 0 0 0 0 0 0 GPRESSURE: 46950 0 0 0 0 0 0 0 0 0 PRESSAVG: 46950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46950 0 0 0 0 0 0 0 0 0 ENERGY: 46950 220.7039 739.2558 288.4591 41.5276 -22854.1777 1653.9829 4.4355 0.0000 4369.7793 -15536.0337 314.9714 -15517.8782 -15516.8531 311.4153 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 6655.26, 0.141452/step Wall: 6663.19, 0.141433/step, 17.797 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 47000 257.5068 732.5414 294.1023 44.2904 -22761.1190 1599.2944 8.0118 0.0000 4291.6706 -15533.7013 309.3414 -15515.0104 -15516.4833 313.5159 PRESSURE: 47050 0 0 0 0 0 0 0 0 0 GPRESSURE: 47050 0 0 0 0 0 0 0 0 0 PRESSAVG: 47050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47050 0 0 0 0 0 0 0 0 0 ENERGY: 47050 225.1698 746.3451 287.1640 41.6573 -22834.3631 1620.5984 3.8327 0.0000 4376.2362 -15533.3595 315.4368 -15514.8058 -15516.0228 315.4324 PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 236.3320 730.3354 297.2629 42.8565 -22943.4033 1692.4583 3.1195 0.0000 4406.1805 -15534.8582 317.5952 -15516.7666 -15516.4355 315.9174 PRESSURE: 47150 0 0 0 0 0 0 0 0 0 GPRESSURE: 47150 0 0 0 0 0 0 0 0 0 PRESSAVG: 47150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47150 0 0 0 0 0 0 0 0 0 ENERGY: 47150 248.5989 701.2939 304.6127 48.9126 -22781.2155 1601.2692 7.4063 0.0000 4333.8695 -15535.2525 312.3831 -15517.4404 -15516.2909 314.9370 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 237.3244 701.4938 310.6464 38.1324 -22874.0912 1668.7950 3.9047 0.0000 4378.9960 -15534.7984 315.6358 -15516.5759 -15516.5959 314.2159 PRESSURE: 47250 0 0 0 0 0 0 0 0 0 GPRESSURE: 47250 0 0 0 0 0 0 0 0 0 PRESSAVG: 47250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47250 0 0 0 0 0 0 0 0 0 ENERGY: 47250 251.7376 681.4065 329.6662 48.2484 -22686.0022 1516.5285 6.1464 0.0000 4316.7540 -15535.5145 311.1494 -15517.5571 -15516.4573 313.0532 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 222.4705 759.4578 315.3238 45.7232 -22732.8093 1538.8688 3.0975 0.0000 4313.3848 -15534.4830 310.9065 -15516.2002 -15516.3260 311.1421 PRESSURE: 47350 0 0 0 0 0 0 0 0 0 GPRESSURE: 47350 0 0 0 0 0 0 0 0 0 PRESSAVG: 47350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47350 0 0 0 0 0 0 0 0 0 ENERGY: 47350 241.6338 729.4462 308.4149 43.9511 -22882.4940 1611.4899 6.3125 0.0000 4406.5670 -15534.6787 317.6231 -15516.3236 -15516.7374 314.2996 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 245.0795 694.0714 300.3287 36.7604 -22862.1783 1625.5397 7.2677 0.0000 4417.0846 -15536.0463 318.3812 -15518.0080 -15516.3955 317.1732 PRESSURE: 47450 0 0 0 0 0 0 0 0 0 GPRESSURE: 47450 0 0 0 0 0 0 0 0 0 PRESSAVG: 47450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47450 0 0 0 0 0 0 0 0 0 ENERGY: 47450 257.6089 753.2139 309.2932 42.9215 -22998.2391 1678.9081 5.0536 0.0000 4417.1763 -15534.0635 318.3878 -15515.0928 -15516.9108 314.9765 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 TIMING: 47500 CPU: 6726.24, 0.141952/step Wall: 6734.16, 0.141932/step, 17.8401 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 47500 252.4507 714.8505 296.8215 45.1756 -22850.2090 1681.5898 5.0281 0.0000 4319.9762 -15534.3166 311.3816 -15515.4418 -15516.1053 314.7418 PRESSURE: 47550 0 0 0 0 0 0 0 0 0 GPRESSURE: 47550 0 0 0 0 0 0 0 0 0 PRESSAVG: 47550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47550 0 0 0 0 0 0 0 0 0 ENERGY: 47550 228.3950 732.9497 310.4076 43.9092 -22688.5266 1531.9633 3.2230 0.0000 4302.2612 -15535.4177 310.1048 -15516.9030 -15516.7991 310.7281 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 240.6444 710.5214 295.8764 44.8549 -22823.4632 1585.0707 3.5701 0.0000 4408.0765 -15534.8488 317.7319 -15516.1983 -15516.5545 311.5143 PRESSURE: 47650 0 0 0 0 0 0 0 0 0 GPRESSURE: 47650 0 0 0 0 0 0 0 0 0 PRESSAVG: 47650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47650 0 0 0 0 0 0 0 0 0 ENERGY: 47650 226.4446 723.2428 304.8552 44.6132 -22767.4578 1583.6612 3.2843 0.0000 4346.2799 -15535.0766 313.2776 -15516.2358 -15516.6065 313.0840 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 222.9111 738.7827 300.9204 40.0749 -22768.3653 1600.2637 4.0939 0.0000 4327.0609 -15534.2577 311.8923 -15515.3222 -15516.3707 312.1085 PRESSURE: 47750 0 0 0 0 0 0 0 0 0 GPRESSURE: 47750 0 0 0 0 0 0 0 0 0 PRESSAVG: 47750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47750 0 0 0 0 0 0 0 0 0 ENERGY: 47750 251.1490 711.1826 292.5314 47.1213 -22709.2096 1518.7858 2.0341 0.0000 4350.2778 -15536.1275 313.5658 -15517.7961 -15516.8445 312.2983 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 256.1799 721.0781 298.0529 43.2712 -22855.5676 1695.5715 5.6016 0.0000 4302.5883 -15533.2241 310.1283 -15513.9877 -15516.3176 311.5208 PRESSURE: 47850 0 0 0 0 0 0 0 0 0 GPRESSURE: 47850 0 0 0 0 0 0 0 0 0 PRESSAVG: 47850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47850 0 0 0 0 0 0 0 0 0 ENERGY: 47850 234.0840 757.3008 292.1238 42.7937 -22938.3008 1699.8577 4.7149 0.0000 4372.9220 -15534.5040 315.1979 -15515.6054 -15516.7999 313.7824 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 252.9819 726.7133 290.7239 46.4521 -22782.6134 1618.8552 3.4849 0.0000 4310.0726 -15533.3295 310.6678 -15514.1620 -15516.3720 314.1712 PRESSURE: 47950 0 0 0 0 0 0 0 0 0 GPRESSURE: 47950 0 0 0 0 0 0 0 0 0 PRESSAVG: 47950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47950 0 0 0 0 0 0 0 0 0 ENERGY: 47950 239.2164 732.2144 278.9852 39.1556 -22853.9184 1664.5451 4.1131 0.0000 4360.6102 -15535.0783 314.3105 -15516.3081 -15516.5278 315.2343 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 6797.33, 0.142176/step Wall: 6805.24, 0.142155/step, 17.8484 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 48000 229.5088 728.4796 295.9164 46.0841 -22761.6640 1622.5839 7.8873 0.0000 4295.8717 -15535.3321 309.6442 -15516.9943 -15515.9993 312.1870 PRESSURE: 48050 0 0 0 0 0 0 0 0 0 GPRESSURE: 48050 0 0 0 0 0 0 0 0 0 PRESSAVG: 48050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48050 0 0 0 0 0 0 0 0 0 ENERGY: 48050 206.9466 746.9029 304.7692 37.0256 -22779.0668 1574.5876 7.2622 0.0000 4366.1130 -15535.4598 314.7072 -15517.1289 -15516.3618 311.9613 PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 243.2628 720.3347 297.6909 37.0613 -22789.1504 1654.0387 4.3877 0.0000 4298.2609 -15534.1133 309.8164 -15515.4843 -15516.1105 315.8344 PRESSURE: 48150 0 0 0 0 0 0 0 0 0 GPRESSURE: 48150 0 0 0 0 0 0 0 0 0 PRESSAVG: 48150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48150 0 0 0 0 0 0 0 0 0 ENERGY: 48150 230.4471 731.6232 291.7126 40.8807 -22919.4377 1689.4962 5.2083 0.0000 4395.1063 -15534.9633 316.7970 -15516.3657 -15516.6153 316.7066 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 222.6736 690.3154 301.9734 42.9164 -22842.0465 1657.9237 8.2017 0.0000 4383.0687 -15534.9735 315.9293 -15516.4459 -15516.1334 316.6692 PRESSURE: 48250 0 0 0 0 0 0 0 0 0 GPRESSURE: 48250 0 0 0 0 0 0 0 0 0 PRESSAVG: 48250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48250 0 0 0 0 0 0 0 0 0 ENERGY: 48250 218.9558 713.5155 304.8941 43.1923 -22671.9544 1532.0135 7.5679 0.0000 4317.2217 -15534.5936 311.1831 -15516.0485 -15516.7358 313.1369 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 250.7778 700.4366 279.7483 40.4603 -22681.8047 1530.3770 4.5598 0.0000 4341.3374 -15534.1075 312.9213 -15515.5510 -15516.8095 310.0364 PRESSURE: 48350 0 0 0 0 0 0 0 0 0 GPRESSURE: 48350 0 0 0 0 0 0 0 0 0 PRESSAVG: 48350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48350 0 0 0 0 0 0 0 0 0 ENERGY: 48350 246.0061 723.0185 301.6864 40.0742 -22858.3320 1666.9726 2.5424 0.0000 4343.9589 -15534.0729 313.1103 -15515.5536 -15516.4954 312.7667 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 228.3427 706.0497 299.6266 35.2953 -22803.5268 1605.0637 8.3146 0.0000 4384.1066 -15536.7276 316.0041 -15518.9841 -15516.3860 317.8182 PRESSURE: 48450 0 0 0 0 0 0 0 0 0 GPRESSURE: 48450 0 0 0 0 0 0 0 0 0 PRESSAVG: 48450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48450 0 0 0 0 0 0 0 0 0 ENERGY: 48450 225.1551 739.2637 302.4706 40.2626 -22776.6131 1562.4637 5.6544 0.0000 4366.5203 -15534.8227 314.7365 -15516.2871 -15516.5223 314.3248 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 TIMING: 48500 CPU: 6868.22, 0.141782/step Wall: 6876.45, 0.142426/step, 17.8626 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 48500 208.0970 746.5267 286.7744 43.4475 -22916.1924 1683.3024 6.0656 0.0000 4407.7210 -15534.2577 317.7062 -15515.6340 -15516.1846 317.1336 PRESSURE: 48550 0 0 0 0 0 0 0 0 0 GPRESSURE: 48550 0 0 0 0 0 0 0 0 0 PRESSAVG: 48550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48550 0 0 0 0 0 0 0 0 0 ENERGY: 48550 253.6258 726.0826 285.3602 35.9367 -23050.7656 1745.8902 5.9829 0.0000 4462.5303 -15535.3567 321.6569 -15516.8000 -15516.5399 318.4148 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 227.5723 705.5868 296.9409 46.9820 -22862.9522 1610.5596 6.2050 0.0000 4433.3604 -15535.7451 319.5543 -15517.6938 -15516.4299 318.5657 PRESSURE: 48650 0 0 0 0 0 0 0 0 0 GPRESSURE: 48650 0 0 0 0 0 0 0 0 0 PRESSAVG: 48650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48650 0 0 0 0 0 0 0 0 0 ENERGY: 48650 225.1402 742.5795 292.3406 37.5187 -22816.6429 1652.1671 9.2878 0.0000 4323.8593 -15533.7498 311.6615 -15515.1723 -15516.0108 315.4793 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 251.9628 701.7491 280.8573 34.9900 -22820.3987 1697.4782 10.6351 0.0000 4308.0946 -15534.6318 310.5252 -15516.3985 -15515.9621 316.0651 PRESSURE: 48750 0 0 0 0 0 0 0 0 0 GPRESSURE: 48750 0 0 0 0 0 0 0 0 0 PRESSAVG: 48750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48750 0 0 0 0 0 0 0 0 0 ENERGY: 48750 228.5873 721.6394 279.6730 39.8372 -22866.3436 1721.5267 3.6008 0.0000 4336.1389 -15535.3403 312.5466 -15517.2712 -15516.4284 313.7582 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 228.0664 732.4538 271.2001 33.1844 -22742.0356 1579.1497 8.2511 0.0000 4355.9267 -15533.8033 313.9729 -15515.3571 -15516.2130 315.1339 PRESSURE: 48850 0 0 0 0 0 0 0 0 0 GPRESSURE: 48850 0 0 0 0 0 0 0 0 0 PRESSAVG: 48850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48850 0 0 0 0 0 0 0 0 0 ENERGY: 48850 233.2836 718.8033 286.4726 42.8363 -22871.1262 1654.3459 4.1549 0.0000 4396.3969 -15534.8328 316.8900 -15516.5769 -15516.3113 316.4411 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 243.0649 693.9371 287.9947 40.8253 -22866.1736 1670.2565 3.7412 0.0000 4391.3604 -15534.9935 316.5270 -15516.5344 -15516.4322 315.3104 PRESSURE: 48950 0 0 0 0 0 0 0 0 0 GPRESSURE: 48950 0 0 0 0 0 0 0 0 0 PRESSAVG: 48950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48950 0 0 0 0 0 0 0 0 0 ENERGY: 48950 236.4030 691.6040 306.7651 35.7346 -22808.9764 1601.9571 4.1403 0.0000 4397.2615 -15535.1109 316.9523 -15516.7951 -15516.2406 315.2367 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 6939.17, 0.141906/step Wall: 6947.39, 0.141886/step, 17.7751 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 49000 233.1630 700.3542 287.8769 39.0577 -22769.9665 1603.7915 5.8486 0.0000 4365.0375 -15534.8371 314.6296 -15516.4851 -15516.2245 315.5758 PRESSURE: 49050 0 0 0 0 0 0 0 0 0 GPRESSURE: 49050 0 0 0 0 0 0 0 0 0 PRESSAVG: 49050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49050 0 0 0 0 0 0 0 0 0 ENERGY: 49050 245.1908 728.2705 303.5324 46.9879 -22855.1465 1629.8216 2.2725 0.0000 4364.6903 -15534.3804 314.6046 -15515.8111 -15516.2661 314.3607 PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 218.0906 677.4814 300.6895 47.7254 -22729.5269 1591.6726 3.2711 0.0000 4354.5750 -15536.0212 313.8755 -15518.2134 -15516.1367 312.7562 PRESSURE: 49150 0 0 0 0 0 0 0 0 0 GPRESSURE: 49150 0 0 0 0 0 0 0 0 0 PRESSAVG: 49150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49150 0 0 0 0 0 0 0 0 0 ENERGY: 49150 260.8653 721.2867 294.4160 37.2123 -22801.1907 1607.8910 6.0175 0.0000 4339.2911 -15534.2108 312.7738 -15515.9668 -15516.1363 314.3898 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 238.7812 704.4677 289.2130 44.8929 -22813.1829 1646.1998 2.8055 0.0000 4351.3945 -15535.4283 313.6463 -15517.2902 -15516.6718 315.2357 PRESSURE: 49250 0 0 0 0 0 0 0 0 0 GPRESSURE: 49250 0 0 0 0 0 0 0 0 0 PRESSAVG: 49250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49250 0 0 0 0 0 0 0 0 0 ENERGY: 49250 237.0169 738.4010 286.7527 38.5586 -22710.6235 1597.9455 6.9136 0.0000 4271.1770 -15533.8582 307.8642 -15515.1505 -15516.1840 311.0984 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 239.1475 703.6659 298.4598 45.1763 -22755.6284 1569.8010 2.3939 0.0000 4361.6637 -15535.3203 314.3865 -15517.1727 -15516.1012 313.2097 PRESSURE: 49350 0 0 0 0 0 0 0 0 0 GPRESSURE: 49350 0 0 0 0 0 0 0 0 0 PRESSAVG: 49350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49350 0 0 0 0 0 0 0 0 0 ENERGY: 49350 227.7327 695.1909 301.8122 39.3329 -22797.3387 1610.6048 5.5780 0.0000 4381.7951 -15535.2921 315.8375 -15517.0828 -15516.2940 315.4847 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 253.6578 748.0516 294.8175 38.2565 -22724.1613 1600.7482 4.3901 0.0000 4251.3018 -15532.9378 306.4316 -15514.1931 -15516.0980 312.0371 PRESSURE: 49450 0 0 0 0 0 0 0 0 0 GPRESSURE: 49450 0 0 0 0 0 0 0 0 0 PRESSAVG: 49450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49450 0 0 0 0 0 0 0 0 0 ENERGY: 49450 239.4037 710.6538 304.1156 45.1781 -22734.2513 1529.8330 4.4770 0.0000 4364.8487 -15535.7415 314.6160 -15517.9291 -15516.3207 312.5880 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 TIMING: 49500 CPU: 7010.04, 0.14174/step Wall: 7018.26, 0.141733/step, 17.7363 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 49500 241.4468 731.3008 317.3928 45.3373 -22884.9023 1635.5050 2.7165 0.0000 4377.5351 -15533.6681 315.5305 -15514.9215 -15516.4877 315.1651 PRESSURE: 49550 0 0 0 0 0 0 0 0 0 GPRESSURE: 49550 0 0 0 0 0 0 0 0 0 PRESSAVG: 49550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49550 0 0 0 0 0 0 0 0 0 ENERGY: 49550 245.0525 732.6113 303.9264 44.0589 -22741.8607 1591.0505 4.0564 0.0000 4286.6097 -15534.4950 308.9766 -15515.8317 -15516.3008 313.1541 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 251.3808 684.8467 296.7231 40.3886 -22877.9583 1651.9503 1.7150 0.0000 4415.9682 -15534.9857 318.3007 -15516.5751 -15516.2846 315.0534 PRESSURE: 49650 0 0 0 0 0 0 0 0 0 GPRESSURE: 49650 0 0 0 0 0 0 0 0 0 PRESSAVG: 49650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49650 0 0 0 0 0 0 0 0 0 ENERGY: 49650 242.2925 684.9109 317.4002 44.6705 -22845.3964 1645.9613 3.0854 0.0000 4372.7260 -15534.3496 315.1838 -15515.8922 -15515.9909 316.9486 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 243.7287 720.8052 316.3483 35.1752 -22917.6617 1635.3741 11.2417 0.0000 4421.0741 -15533.9143 318.6687 -15515.0941 -15516.3635 316.0180 PRESSURE: 49750 0 0 0 0 0 0 0 0 0 GPRESSURE: 49750 0 0 0 0 0 0 0 0 0 PRESSAVG: 49750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49750 0 0 0 0 0 0 0 0 0 ENERGY: 49750 215.8148 725.9490 302.7019 36.5458 -22796.8488 1607.4784 3.4637 0.0000 4368.6453 -15536.2499 314.8897 -15518.1225 -15516.3560 315.2519 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 243.3563 686.5721 314.5078 38.5474 -22724.7308 1555.7248 5.0974 0.0000 4346.6125 -15534.3126 313.3016 -15515.6989 -15515.8845 314.2140 PRESSURE: 49850 0 0 0 0 0 0 0 0 0 GPRESSURE: 49850 0 0 0 0 0 0 0 0 0 PRESSAVG: 49850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49850 0 0 0 0 0 0 0 0 0 ENERGY: 49850 244.3326 679.5978 314.2191 45.8187 -22762.9176 1663.1851 1.7672 0.0000 4279.0106 -15534.9866 308.4289 -15516.7681 -15515.9964 313.1037 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 223.2877 720.8205 284.0479 35.8106 -22829.6489 1657.2861 7.1399 0.0000 4365.3950 -15535.8611 314.6554 -15517.5670 -15516.3090 311.8540 PRESSURE: 49950 0 0 0 0 0 0 0 0 0 GPRESSURE: 49950 0 0 0 0 0 0 0 0 0 PRESSAVG: 49950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49950 0 0 0 0 0 0 0 0 0 ENERGY: 49950 246.2197 717.1601 300.9196 42.9300 -22764.7312 1558.4568 1.6438 0.0000 4363.7473 -15533.6538 314.5366 -15514.6474 -15516.1549 314.2501 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 7080.76, 0.14143/step Wall: 7088.96, 0.141411/step, 17.6764 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50000 260.6867 714.9534 311.4143 43.5675 -22901.9888 1639.8365 2.0643 0.0000 4394.7871 -15534.6790 316.7740 -15516.0208 -15516.0363 313.3204 PRESSURE: 50050 0 0 0 0 0 0 0 0 0 GPRESSURE: 50050 0 0 0 0 0 0 0 0 0 PRESSAVG: 50050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50050 0 0 0 0 0 0 0 0 0 ENERGY: 50050 221.5080 690.4658 308.3990 43.3674 -22721.8496 1600.9576 1.5724 0.0000 4320.4267 -15535.1528 311.4141 -15517.0632 -15515.5315 311.9605 PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 258.3833 720.2673 301.3807 41.0126 -22748.9419 1605.9137 5.1758 0.0000 4283.0047 -15533.8037 308.7168 -15515.2053 -15515.8421 310.8824 PRESSURE: 50150 0 0 0 0 0 0 0 0 0 GPRESSURE: 50150 0 0 0 0 0 0 0 0 0 PRESSAVG: 50150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50150 0 0 0 0 0 0 0 0 0 ENERGY: 50150 245.4543 676.9276 316.6078 37.0024 -22789.1867 1674.7673 1.7047 0.0000 4302.7708 -15533.9519 310.1415 -15515.4871 -15516.0509 312.7564 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 207.3552 710.2111 308.0344 42.7492 -22730.3845 1548.6336 2.7961 0.0000 4376.6016 -15534.0033 315.4632 -15515.7009 -15515.9108 313.4254 PRESSURE: 50250 0 0 0 0 0 0 0 0 0 GPRESSURE: 50250 0 0 0 0 0 0 0 0 0 PRESSAVG: 50250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50250 0 0 0 0 0 0 0 0 0 ENERGY: 50250 225.1490 730.2775 310.7220 38.4198 -22786.6077 1592.6270 3.0877 0.0000 4352.5006 -15533.8242 313.7260 -15515.4881 -15515.9960 314.1390 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 226.5319 725.8192 278.3887 40.5064 -22820.8372 1624.5379 3.2419 0.0000 4387.5592 -15534.2519 316.2530 -15515.9386 -15515.9790 314.1018 PRESSURE: 50350 0 0 0 0 0 0 0 0 0 GPRESSURE: 50350 0 0 0 0 0 0 0 0 0 PRESSAVG: 50350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50350 0 0 0 0 0 0 0 0 0 ENERGY: 50350 222.7517 696.1099 297.7298 44.1208 -22756.6854 1610.4660 1.6641 0.0000 4348.9616 -15534.8815 313.4709 -15516.7717 -15516.3922 314.7317 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 234.7787 687.2778 321.5766 38.0005 -22734.8911 1513.8385 4.2167 0.0000 4400.7600 -15534.4423 317.2045 -15516.2426 -15516.2968 311.8384 PRESSURE: 50450 0 0 0 0 0 0 0 0 0 GPRESSURE: 50450 0 0 0 0 0 0 0 0 0 PRESSAVG: 50450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50450 0 0 0 0 0 0 0 0 0 ENERGY: 50450 241.3126 705.3279 308.8265 37.8560 -22916.7819 1693.8459 3.4170 0.0000 4391.8195 -15534.3765 316.5601 -15516.1571 -15516.2030 316.3584 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 TIMING: 50500 CPU: 7151.42, 0.141329/step Wall: 7159.95, 0.14197/step, 17.7266 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 50500 240.2305 680.7942 303.9801 38.1063 -22881.7324 1662.1572 4.4325 0.0000 4416.9222 -15535.1095 318.3695 -15517.1304 -15516.3691 317.3945 PRESSURE: 50550 0 0 0 0 0 0 0 0 0 GPRESSURE: 50550 0 0 0 0 0 0 0 0 0 PRESSAVG: 50550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50550 0 0 0 0 0 0 0 0 0 ENERGY: 50550 231.3988 696.4397 298.8854 41.3710 -22892.4042 1724.0354 2.4102 0.0000 4362.9406 -15534.9232 314.4785 -15516.9100 -15516.2574 316.0313 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 218.7099 701.8069 310.4172 36.9779 -22623.2159 1541.7971 5.2251 0.0000 4274.3092 -15533.9725 308.0900 -15516.0699 -15515.5253 313.8273 PRESSURE: 50650 0 0 0 0 0 0 0 0 0 GPRESSURE: 50650 0 0 0 0 0 0 0 0 0 PRESSAVG: 50650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50650 0 0 0 0 0 0 0 0 0 ENERGY: 50650 214.8291 715.3919 307.4429 42.2688 -22691.4703 1539.6303 0.7718 0.0000 4337.0978 -15534.0377 312.6158 -15516.2484 -15516.1510 313.3189 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 254.1688 688.1505 303.5712 39.5569 -22936.7725 1683.8454 3.3507 0.0000 4428.8492 -15535.2796 319.2292 -15517.4568 -15516.7136 313.9613 PRESSURE: 50750 0 0 0 0 0 0 0 0 0 GPRESSURE: 50750 0 0 0 0 0 0 0 0 0 PRESSAVG: 50750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50750 0 0 0 0 0 0 0 0 0 ENERGY: 50750 244.2727 664.2513 324.6765 38.5610 -22847.4530 1625.9894 5.8170 0.0000 4407.9890 -15535.8961 317.7256 -15518.3936 -15516.4061 316.7230 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 253.0090 691.8938 310.8161 38.3521 -22809.9295 1646.0123 6.1115 0.0000 4329.4819 -15534.2527 312.0668 -15515.9997 -15516.2710 314.2497 PRESSURE: 50850 0 0 0 0 0 0 0 0 0 GPRESSURE: 50850 0 0 0 0 0 0 0 0 0 PRESSAVG: 50850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50850 0 0 0 0 0 0 0 0 0 ENERGY: 50850 245.7563 691.8259 302.0847 45.6848 -22639.6195 1572.6260 4.9427 0.0000 4244.1318 -15532.5673 305.9148 -15514.1195 -15515.7327 313.1186 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 201.3975 684.2623 306.7191 44.2009 -22669.4441 1627.1962 2.7698 0.0000 4268.9524 -15533.9459 307.7039 -15516.1461 -15515.8666 311.5022 PRESSURE: 50950 0 0 0 0 0 0 0 0 0 GPRESSURE: 50950 0 0 0 0 0 0 0 0 0 PRESSAVG: 50950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50950 0 0 0 0 0 0 0 0 0 ENERGY: 50950 224.4673 693.9873 300.7450 40.6297 -22795.1175 1617.1760 7.5798 0.0000 4376.5504 -15533.9819 315.4595 -15515.9675 -15515.9969 312.4985 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 7222.41, 0.141982/step Wall: 7230.93, 0.141963/step, 17.7059 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 51000 237.0338 694.6935 303.9074 39.0538 -22876.7568 1644.1193 4.8774 0.0000 4419.2887 -15533.7828 318.5400 -15515.5170 -15516.4118 314.6373 PRESSURE: 51050 0 0 0 0 0 0 0 0 0 GPRESSURE: 51050 0 0 0 0 0 0 0 0 0 PRESSAVG: 51050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51050 0 0 0 0 0 0 0 0 0 ENERGY: 51050 229.4435 695.7749 303.0992 37.9600 -22631.5572 1501.2127 4.4342 0.0000 4325.0012 -15534.6315 311.7438 -15516.8857 -15515.9820 314.0988 PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 219.9446 707.7619 296.5428 47.6915 -22541.6211 1466.1408 4.0838 0.0000 4264.9471 -15534.5085 307.4152 -15516.8709 -15516.0179 308.1470 PRESSURE: 51150 0 0 0 0 0 0 0 0 0 GPRESSURE: 51150 0 0 0 0 0 0 0 0 0 PRESSAVG: 51150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51150 0 0 0 0 0 0 0 0 0 ENERGY: 51150 233.7811 675.4978 314.3398 43.3526 -22673.8787 1568.4715 4.7061 0.0000 4301.1027 -15532.6270 310.0213 -15514.5472 -15515.7514 311.3820 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 205.3745 715.9135 310.2393 43.0154 -22765.2190 1668.1348 7.9558 0.0000 4280.8630 -15533.7228 308.5624 -15515.7561 -15515.9772 312.1648 PRESSURE: 51250 0 0 0 0 0 0 0 0 0 GPRESSURE: 51250 0 0 0 0 0 0 0 0 0 PRESSAVG: 51250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51250 0 0 0 0 0 0 0 0 0 ENERGY: 51250 239.4227 700.8786 301.8127 45.7699 -22689.5190 1525.0514 4.4787 0.0000 4338.3704 -15533.7346 312.7075 -15515.8659 -15515.8042 311.4337 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 249.4236 716.2785 308.8472 41.4002 -22789.9790 1562.1349 3.5215 0.0000 4375.1064 -15533.2667 315.3554 -15514.9942 -15516.4366 311.6061 PRESSURE: 51350 0 0 0 0 0 0 0 0 0 GPRESSURE: 51350 0 0 0 0 0 0 0 0 0 PRESSAVG: 51350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51350 0 0 0 0 0 0 0 0 0 ENERGY: 51350 206.9771 679.6446 310.1913 36.1470 -22768.3746 1572.2621 3.7509 0.0000 4424.2212 -15535.1804 318.8956 -15517.5768 -15516.0535 314.9787 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 224.0258 729.3135 313.1984 40.0395 -22811.1275 1632.3563 4.7930 0.0000 4333.7337 -15533.6673 312.3733 -15515.5302 -15515.9588 315.0755 PRESSURE: 51450 0 0 0 0 0 0 0 0 0 GPRESSURE: 51450 0 0 0 0 0 0 0 0 0 PRESSAVG: 51450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51450 0 0 0 0 0 0 0 0 0 ENERGY: 51450 240.5956 694.2846 321.1301 39.2845 -22896.9060 1636.1322 6.5839 0.0000 4424.4591 -15534.4360 318.9127 -15516.3700 -15516.2248 314.3442 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 TIMING: 51500 CPU: 7293.15, 0.141478/step Wall: 7301.66, 0.141458/step, 17.6233 hours remaining, 22400 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 51500 219.5487 664.6897 287.4880 44.6641 -22721.5183 1577.8948 3.3421 0.0000 4389.4807 -15534.4101 316.3915 -15516.5012 -15515.7014 313.4378 PRESSURE: 51550 0 0 0 0 0 0 0 0 0 GPRESSURE: 51550 0 0 0 0 0 0 0 0 0 PRESSAVG: 51550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51550 0 0 0 0 0 0 0 0 0 ENERGY: 51550 231.2892 710.3710 287.6620 40.9084 -22861.0431 1671.5089 4.1406 0.0000 4382.1665 -15532.9965 315.8643 -15514.3373 -15516.2672 314.0741 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 228.3495 714.7046 290.9815 45.8891 -22824.6842 1656.5008 4.9851 0.0000 4349.0885 -15534.1852 313.4800 -15515.7385 -15516.4049 315.9102 PRESSURE: 51650 0 0 0 0 0 0 0 0 0 GPRESSURE: 51650 0 0 0 0 0 0 0 0 0 PRESSAVG: 51650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51650 0 0 0 0 0 0 0 0 0 ENERGY: 51650 222.2583 679.7857 292.0762 44.2501 -22661.3612 1535.3358 6.0970 0.0000 4346.3990 -15535.1591 313.2862 -15517.3561 -15515.6748 312.8887 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 249.6034 693.9816 314.3673 41.5983 -22851.9560 1663.0933 4.2192 0.0000 4351.6542 -15533.4388 313.6650 -15515.0623 -15515.7862 314.1907 PRESSURE: 51750 0 0 0 0 0 0 0 0 0 GPRESSURE: 51750 0 0 0 0 0 0 0 0 0 PRESSAVG: 51750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51750 0 0 0 0 0 0 0 0 0 ENERGY: 51750 231.3577 704.2731 286.5065 42.6712 -22792.3813 1644.0265 3.1511 0.0000 4346.8065 -15533.5887 313.3156 -15515.4682 -15515.8801 314.6826 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 216.2086 701.6800 282.8544 38.6420 -22824.9043 1627.2543 4.5952 0.0000 4417.7478 -15535.9220 318.4290 -15518.5790 -15516.3019 314.3862 PRESSURE: 51850 0 0 0 0 0 0 0 0 0 GPRESSURE: 51850 0 0 0 0 0 0 0 0 0 PRESSAVG: 51850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51850 0 0 0 0 0 0 0 0 0 ENERGY: 51850 217.7218 714.6502 310.1553 42.6721 -22652.6838 1567.9769 4.0492 0.0000 4262.8039 -15532.6544 307.2607 -15514.5181 -15515.5525 311.3953 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 224.6659 720.0042 306.3976 41.4800 -22708.1115 1572.6601 2.9871 0.0000 4307.1689 -15532.7477 310.4585 -15514.7527 -15515.5534 314.2218 PRESSURE: 51950 0 0 0 0 0 0 0 0 0 GPRESSURE: 51950 0 0 0 0 0 0 0 0 0 PRESSAVG: 51950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51950 0 0 0 0 0 0 0 0 0 ENERGY: 51950 231.2645 662.7758 305.9522 47.8125 -22744.1495 1564.5417 6.6088 0.0000 4390.8752 -15534.3188 316.4920 -15516.7869 -15516.1593 314.1574 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 7363.98, 0.141658/step Wall: 7372.48, 0.141638/step, 17.6261 hours remaining, 22440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 52000 216.6458 666.2402 300.7100 45.9821 -22702.3689 1574.8035 2.5557 0.0000 4362.3337 -15533.0980 314.4347 -15515.2510 -15515.8022 313.4871 PRESSURE: 52050 0 0 0 0 0 0 0 0 0 GPRESSURE: 52050 0 0 0 0 0 0 0 0 0 PRESSAVG: 52050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52050 0 0 0 0 0 0 0 0 0 ENERGY: 52050 247.1152 725.6622 286.0863 42.2246 -22769.5267 1584.3342 3.9629 0.0000 4346.7846 -15533.3567 313.3140 -15515.4273 -15515.7066 312.8885 PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 217.8387 669.8249 284.7176 37.2510 -22767.6038 1622.8195 7.1724 0.0000 4393.0131 -15534.9668 316.6461 -15517.4038 -15516.3004 313.5836 PRESSURE: 52150 0 0 0 0 0 0 0 0 0 GPRESSURE: 52150 0 0 0 0 0 0 0 0 0 PRESSAVG: 52150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52150 0 0 0 0 0 0 0 0 0 ENERGY: 52150 237.9903 680.1192 290.6615 32.9806 -22679.8048 1519.8814 2.8090 0.0000 4381.9951 -15533.3677 315.8519 -15515.2492 -15516.0504 313.4419 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 229.6457 693.2396 297.6980 53.2115 -22738.4199 1549.8081 3.8052 0.0000 4377.2269 -15533.7849 315.5082 -15515.8516 -15516.1560 315.2740 PRESSURE: 52250 0 0 0 0 0 0 0 0 0 GPRESSURE: 52250 0 0 0 0 0 0 0 0 0 PRESSAVG: 52250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52250 0 0 0 0 0 0 0 0 0 ENERGY: 52250 247.5350 710.0641 292.1070 42.1237 -22812.4196 1656.4459 2.2259 0.0000 4329.8420 -15532.0760 312.0928 -15513.5802 -15515.5400 313.8035 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 225.8829 698.3586 290.3671 36.0958 -22930.1705 1755.4009 4.5711 0.0000 4385.1097 -15534.3844 316.0764 -15516.4919 -15515.9677 315.5654 PRESSURE: 52350 0 0 0 0 0 0 0 0 0 GPRESSURE: 52350 0 0 0 0 0 0 0 0 0 PRESSAVG: 52350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52350 0 0 0 0 0 0 0 0 0 ENERGY: 52350 214.8187 721.9663 296.8275 44.0321 -22779.2549 1589.7591 7.0097 0.0000 4371.7957 -15533.0457 315.1168 -15514.7560 -15515.5838 315.3382 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 228.3514 710.4600 300.9737 41.0726 -22725.1557 1639.4457 2.7200 0.0000 4269.7535 -15532.3790 307.7616 -15513.9383 -15515.8022 313.6540 PRESSURE: 52450 0 0 0 0 0 0 0 0 0 GPRESSURE: 52450 0 0 0 0 0 0 0 0 0 PRESSAVG: 52450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52450 0 0 0 0 0 0 0 0 0 ENERGY: 52450 228.2126 673.5564 289.4157 44.7262 -22692.7387 1638.0674 3.6337 0.0000 4281.5988 -15533.5281 308.6154 -15515.3470 -15515.7664 311.0775 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 TIMING: 52500 CPU: 7434.86, 0.141768/step Wall: 7443.68, 0.142414/step, 17.7029 hours remaining, 22440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 52500 221.4780 671.4079 297.0412 43.3944 -22709.5310 1565.2457 7.5907 0.0000 4368.8558 -15534.5174 314.9049 -15516.7163 -15515.8750 313.3060 PRESSURE: 52550 0 0 0 0 0 0 0 0 0 GPRESSURE: 52550 0 0 0 0 0 0 0 0 0 PRESSAVG: 52550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52550 0 0 0 0 0 0 0 0 0 ENERGY: 52550 212.9256 690.0735 293.0999 43.0851 -22763.5159 1661.6534 3.2105 0.0000 4327.3879 -15532.0801 311.9159 -15513.4213 -15515.5253 313.1866 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 234.0888 702.8867 297.1817 49.9887 -22798.5342 1602.3703 3.7341 0.0000 4374.8929 -15533.3910 315.3400 -15515.0176 -15516.0158 315.6702 PRESSURE: 52650 0 0 0 0 0 0 0 0 0 GPRESSURE: 52650 0 0 0 0 0 0 0 0 0 PRESSAVG: 52650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52650 0 0 0 0 0 0 0 0 0 ENERGY: 52650 226.6334 654.2541 288.1731 41.2871 -22653.9453 1585.5838 2.6870 0.0000 4320.0793 -15535.2476 311.3891 -15517.6366 -15515.8860 313.8776 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 241.3742 704.4204 295.0251 43.8938 -22783.6186 1674.4864 8.8859 0.0000 4282.5193 -15533.0134 308.6818 -15514.5664 -15515.9022 313.6373 PRESSURE: 52750 0 0 0 0 0 0 0 0 0 GPRESSURE: 52750 0 0 0 0 0 0 0 0 0 PRESSAVG: 52750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52750 0 0 0 0 0 0 0 0 0 ENERGY: 52750 209.6020 691.3425 297.2016 50.3089 -22839.2493 1700.8544 7.0142 0.0000 4348.6695 -15534.2564 313.4498 -15516.2422 -15515.8061 312.4686 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 222.1493 676.2069 303.4971 40.0796 -22728.3146 1600.1316 3.0758 0.0000 4348.9976 -15534.1768 313.4735 -15516.2128 -15515.6911 312.4311 PRESSURE: 52850 0 0 0 0 0 0 0 0 0 GPRESSURE: 52850 0 0 0 0 0 0 0 0 0 PRESSAVG: 52850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52850 0 0 0 0 0 0 0 0 0 ENERGY: 52850 234.4018 694.1152 304.8017 38.6016 -22694.1393 1505.1289 6.4683 0.0000 4376.2842 -15534.3374 315.4403 -15516.3635 -15515.8845 314.9324 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 226.1311 694.5268 309.7782 37.1464 -22736.7519 1599.2914 3.4115 0.0000 4333.5889 -15532.8776 312.3628 -15514.5642 -15515.7755 314.3892 PRESSURE: 52950 0 0 0 0 0 0 0 0 0 GPRESSURE: 52950 0 0 0 0 0 0 0 0 0 PRESSAVG: 52950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52950 0 0 0 0 0 0 0 0 0 ENERGY: 52950 235.7843 690.4480 305.2021 31.1719 -22788.1438 1601.8885 2.2570 0.0000 4386.4593 -15534.9328 316.1737 -15516.8863 -15516.4368 312.6985 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 7505.72, 0.141714/step Wall: 7514.53, 0.141695/step, 17.5938 hours remaining, 22440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 53000 231.8463 697.4634 301.0298 37.4687 -22786.8805 1683.8759 3.8567 0.0000 4298.2440 -15533.0958 309.8152 -15514.4714 -15515.7214 312.9121 PRESSURE: 53050 0 0 0 0 0 0 0 0 0 GPRESSURE: 53050 0 0 0 0 0 0 0 0 0 PRESSAVG: 53050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53050 0 0 0 0 0 0 0 0 0 ENERGY: 53050 214.3333 726.8318 297.4918 42.7168 -22783.4420 1622.5276 5.4908 0.0000 4341.6917 -15532.3582 312.9469 -15513.6081 -15515.3511 315.9117 PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 224.3093 726.8531 290.8354 46.6460 -22730.2849 1560.2625 3.1993 0.0000 4343.7070 -15534.4722 313.0921 -15516.3959 -15515.7604 314.6873 PRESSURE: 53150 0 0 0 0 0 0 0 0 0 GPRESSURE: 53150 0 0 0 0 0 0 0 0 0 PRESSAVG: 53150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53150 0 0 0 0 0 0 0 0 0 ENERGY: 53150 217.6276 717.4015 305.2420 38.2605 -22798.2691 1613.7051 1.7405 0.0000 4369.3232 -15534.9687 314.9385 -15516.9489 -15516.0960 314.5661 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 243.0458 700.0789 297.6160 39.7957 -22875.5017 1625.2698 1.7905 0.0000 4432.7260 -15535.1790 319.5086 -15516.9697 -15516.2155 316.9505 PRESSURE: 53250 0 0 0 0 0 0 0 0 0 GPRESSURE: 53250 0 0 0 0 0 0 0 0 0 PRESSAVG: 53250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53250 0 0 0 0 0 0 0 0 0 ENERGY: 53250 236.2267 710.4503 290.3262 44.9561 -22883.8984 1687.2542 5.3209 0.0000 4374.8598 -15534.5043 315.3376 -15516.3877 -15515.7425 315.5151 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 223.1437 710.1393 291.8893 39.2400 -22847.8379 1652.7056 4.1690 0.0000 4391.2407 -15535.3103 316.5184 -15517.3035 -15515.8803 316.2045 PRESSURE: 53350 0 0 0 0 0 0 0 0 0 GPRESSURE: 53350 0 0 0 0 0 0 0 0 0 PRESSAVG: 53350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53350 0 0 0 0 0 0 0 0 0 ENERGY: 53350 231.5155 710.8645 291.2310 38.7312 -22721.9149 1619.8361 5.3483 0.0000 4291.1129 -15533.2753 309.3012 -15514.9194 -15515.3692 313.3497 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 225.2875 720.7536 296.7351 41.0108 -22718.9364 1587.8271 3.7912 0.0000 4310.2810 -15533.2501 310.6828 -15514.6447 -15515.8874 311.6907 PRESSURE: 53450 0 0 0 0 0 0 0 0 0 GPRESSURE: 53450 0 0 0 0 0 0 0 0 0 PRESSAVG: 53450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53450 0 0 0 0 0 0 0 0 0 ENERGY: 53450 245.0351 692.7362 298.7499 55.9671 -22800.5558 1599.2386 6.7600 0.0000 4368.4253 -15533.6436 314.8738 -15515.2908 -15515.8968 315.0874 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 TIMING: 53500 CPU: 7577.08, 0.14271/step Wall: 7585.88, 0.142689/step, 17.6974 hours remaining, 22440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 53500 241.8523 699.3548 306.6062 45.1515 -22772.3821 1615.7661 1.8437 0.0000 4327.9535 -15533.8541 311.9566 -15515.4474 -15516.1453 314.8315 PRESSURE: 53550 0 0 0 0 0 0 0 0 0 GPRESSURE: 53550 0 0 0 0 0 0 0 0 0 PRESSAVG: 53550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53550 0 0 0 0 0 0 0 0 0 ENERGY: 53550 234.2338 692.2028 276.4319 35.9593 -22734.3372 1566.8165 3.4697 0.0000 4390.4118 -15534.8114 316.4586 -15516.7624 -15515.8894 315.1988 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 247.3450 708.6480 299.3208 37.2483 -22947.7844 1771.2833 3.5358 0.0000 4346.6188 -15533.7843 313.3020 -15515.0762 -15515.9710 314.8553 PRESSURE: 53650 0 0 0 0 0 0 0 0 0 GPRESSURE: 53650 0 0 0 0 0 0 0 0 0 PRESSAVG: 53650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53650 0 0 0 0 0 0 0 0 0 ENERGY: 53650 237.2703 720.1964 293.6583 44.9060 -22898.8443 1630.1274 5.4852 0.0000 4431.8665 -15535.3342 319.4466 -15516.9426 -15516.2321 316.1412 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 238.0393 697.9272 293.9229 34.0905 -22891.2377 1651.1393 4.2885 0.0000 4436.2989 -15535.5310 319.7661 -15517.2754 -15515.7844 316.2508 PRESSURE: 53750 0 0 0 0 0 0 0 0 0 GPRESSURE: 53750 0 0 0 0 0 0 0 0 0 PRESSAVG: 53750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53750 0 0 0 0 0 0 0 0 0 ENERGY: 53750 233.8580 691.9456 296.5389 34.7836 -22743.0655 1610.6592 6.1303 0.0000 4334.7810 -15534.3690 312.4488 -15515.7870 -15515.9831 314.8861 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 230.0677 730.5130 305.0006 38.3155 -22724.9361 1582.1195 3.4511 0.0000 4302.1499 -15533.3186 310.0967 -15514.6547 -15515.6069 313.6278 PRESSURE: 53850 0 0 0 0 0 0 0 0 0 GPRESSURE: 53850 0 0 0 0 0 0 0 0 0 PRESSAVG: 53850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53850 0 0 0 0 0 0 0 0 0 ENERGY: 53850 230.0069 692.5482 295.5007 38.8854 -22727.9547 1563.7468 5.2060 0.0000 4366.6330 -15535.4276 314.7446 -15517.4939 -15515.8215 312.6414 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 247.4879 714.6571 302.1294 43.2022 -22820.4573 1690.7193 3.8419 0.0000 4283.9312 -15534.4883 308.7835 -15515.9243 -15516.1626 313.9282 PRESSURE: 53950 0 0 0 0 0 0 0 0 0 GPRESSURE: 53950 0 0 0 0 0 0 0 0 0 PRESSAVG: 53950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53950 0 0 0 0 0 0 0 0 0 ENERGY: 53950 243.0101 692.0157 298.5056 39.7595 -22790.1729 1596.7109 3.4860 0.0000 4382.0511 -15534.6340 315.8560 -15516.1093 -15515.5823 315.2491 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 7648.3, 0.142444/step Wall: 7657.09, 0.142423/step, 17.6446 hours remaining, 22484 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 54000 214.7142 712.8635 305.2232 38.3750 -22714.5661 1565.8612 3.3810 0.0000 4339.4851 -15534.6629 312.7878 -15516.1648 -15515.8523 313.0647 PRESSURE: 54050 0 0 0 0 0 0 0 0 0 GPRESSURE: 54050 0 0 0 0 0 0 0 0 0 PRESSAVG: 54050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54050 0 0 0 0 0 0 0 0 0 ENERGY: 54050 252.3808 708.5228 309.4852 41.3222 -22856.9019 1627.3017 1.2803 0.0000 4382.6457 -15533.9631 315.8988 -15515.2477 -15515.8844 315.0910 PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 244.1938 686.6930 305.2384 43.2653 -22738.1867 1617.8917 6.3116 0.0000 4299.8999 -15534.6931 309.9345 -15516.3053 -15515.8037 312.5898 PRESSURE: 54150 0 0 0 0 0 0 0 0 0 GPRESSURE: 54150 0 0 0 0 0 0 0 0 0 PRESSAVG: 54150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54150 0 0 0 0 0 0 0 0 0 ENERGY: 54150 222.3271 740.5798 299.6389 42.2081 -22872.0877 1610.3865 7.1780 0.0000 4414.5652 -15535.2042 318.1996 -15516.9005 -15516.0673 315.8265 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 251.8959 728.8125 310.7898 37.0313 -22865.7171 1626.0998 3.1779 0.0000 4374.5771 -15533.3327 315.3172 -15514.2709 -15515.7721 316.3047 PRESSURE: 54250 0 0 0 0 0 0 0 0 0 GPRESSURE: 54250 0 0 0 0 0 0 0 0 0 PRESSAVG: 54250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54250 0 0 0 0 0 0 0 0 0 ENERGY: 54250 235.5438 681.2577 288.6500 41.1473 -22800.4132 1581.7259 6.4046 0.0000 4430.2409 -15535.4429 319.3295 -15516.9604 -15515.9525 316.1001 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 236.7075 715.2495 300.0697 38.5867 -22815.5863 1668.4786 4.0425 0.0000 4317.7836 -15534.6681 311.2236 -15516.0990 -15515.3380 314.5257 PRESSURE: 54350 0 0 0 0 0 0 0 0 0 GPRESSURE: 54350 0 0 0 0 0 0 0 0 0 PRESSAVG: 54350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54350 0 0 0 0 0 0 0 0 0 ENERGY: 54350 222.4958 729.6449 298.3930 42.7028 -22723.0992 1495.7782 4.4237 0.0000 4395.3235 -15534.3374 316.8126 -15515.5671 -15516.0121 315.1706 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 225.7463 731.9508 308.1541 37.8964 -22642.8497 1510.0546 4.5356 0.0000 4291.2622 -15533.2497 309.3119 -15514.3085 -15515.7322 312.5677 PRESSURE: 54450 0 0 0 0 0 0 0 0 0 GPRESSURE: 54450 0 0 0 0 0 0 0 0 0 PRESSAVG: 54450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54450 0 0 0 0 0 0 0 0 0 ENERGY: 54450 231.8794 722.3776 313.9224 46.0344 -22670.8259 1552.4594 3.0744 0.0000 4267.2436 -15533.8345 307.5807 -15515.1461 -15515.9222 311.0390 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 TIMING: 54500 CPU: 7719.77, 0.142932/step Wall: 7728.88, 0.143574/step, 17.7672 hours remaining, 22484 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 54500 233.7486 696.4020 290.7247 42.5012 -22817.1020 1663.4822 5.1155 0.0000 4351.9475 -15533.1803 313.6861 -15514.0785 -15515.8056 312.2601 PRESSURE: 54550 0 0 0 0 0 0 0 0 0 GPRESSURE: 54550 0 0 0 0 0 0 0 0 0 PRESSAVG: 54550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54550 0 0 0 0 0 0 0 0 0 ENERGY: 54550 252.7179 697.4308 298.6042 41.2079 -22816.8921 1607.1878 3.3608 0.0000 4381.8465 -15534.5360 315.8412 -15515.8729 -15516.1202 313.4747 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 234.1896 707.8193 302.9158 45.1607 -22686.7139 1626.7879 4.4771 0.0000 4232.1664 -15533.1972 305.0524 -15514.1211 -15515.9056 310.3046 PRESSURE: 54650 0 0 0 0 0 0 0 0 0 GPRESSURE: 54650 0 0 0 0 0 0 0 0 0 PRESSAVG: 54650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54650 0 0 0 0 0 0 0 0 0 ENERGY: 54650 227.8130 712.5211 306.6658 40.0111 -22672.9785 1492.9366 4.5524 0.0000 4353.4097 -15535.0687 313.7915 -15516.8118 -15515.9706 308.6669 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 230.0108 708.8822 309.7316 36.4385 -22703.4058 1522.7547 2.7567 0.0000 4356.5757 -15536.2555 314.0197 -15518.2351 -15516.2800 310.5696 PRESSURE: 54750 0 0 0 0 0 0 0 0 0 GPRESSURE: 54750 0 0 0 0 0 0 0 0 0 PRESSAVG: 54750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54750 0 0 0 0 0 0 0 0 0 ENERGY: 54750 240.9405 711.8759 304.2204 46.2284 -22844.7097 1673.1821 6.5284 0.0000 4328.0510 -15533.6831 311.9637 -15514.9372 -15515.6762 312.7010 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 220.7444 746.0924 302.9806 38.9107 -22791.1779 1611.5622 4.3353 0.0000 4333.2878 -15533.2645 312.3411 -15514.5661 -15515.2246 312.8280 PRESSURE: 54850 0 0 0 0 0 0 0 0 0 GPRESSURE: 54850 0 0 0 0 0 0 0 0 0 PRESSAVG: 54850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54850 0 0 0 0 0 0 0 0 0 ENERGY: 54850 219.1978 736.0243 304.6292 33.7578 -22770.7294 1589.3010 9.2181 0.0000 4344.7261 -15533.8751 313.1656 -15515.5111 -15515.7798 312.1250 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 258.8132 709.0769 296.9531 33.9260 -22858.9708 1645.0064 4.9590 0.0000 4375.9534 -15534.2829 315.4164 -15516.0121 -15516.0824 314.7147 PRESSURE: 54950 0 0 0 0 0 0 0 0 0 GPRESSURE: 54950 0 0 0 0 0 0 0 0 0 PRESSAVG: 54950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54950 0 0 0 0 0 0 0 0 0 ENERGY: 54950 231.9248 689.6056 303.4638 41.2318 -22764.2391 1628.5664 4.5973 0.0000 4330.8630 -15533.9864 312.1664 -15515.5013 -15515.7900 315.7600 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 7791.05, 0.142562/step Wall: 7800.15, 0.142543/step, 17.6199 hours remaining, 22484 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 55000 235.7507 721.6879 308.8653 41.7960 -22786.0904 1640.7606 4.2394 0.0000 4299.8452 -15533.1453 309.9306 -15514.0646 -15516.3210 315.1980 PRESSURE: 55050 0 0 0 0 0 0 0 0 0 GPRESSURE: 55050 0 0 0 0 0 0 0 0 0 PRESSAVG: 55050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55050 0 0 0 0 0 0 0 0 0 ENERGY: 55050 240.7190 747.5086 312.9118 48.2065 -22937.0861 1700.4363 2.4681 0.0000 4351.2790 -15533.5568 313.6379 -15514.6323 -15516.0989 313.0868 PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 243.0795 678.3900 295.0903 43.0197 -22706.6979 1574.1180 2.4541 0.0000 4336.3208 -15534.2254 312.5598 -15515.6671 -15516.0935 313.4539 PRESSURE: 55150 0 0 0 0 0 0 0 0 0 GPRESSURE: 55150 0 0 0 0 0 0 0 0 0 PRESSAVG: 55150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55150 0 0 0 0 0 0 0 0 0 ENERGY: 55150 249.0340 717.0776 299.8033 39.9603 -22792.3673 1578.7765 2.4907 0.0000 4370.9434 -15534.2816 315.0553 -15515.7918 -15516.1583 316.0404 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 224.2723 692.6302 316.4056 46.3001 -22799.4969 1550.1387 7.5133 0.0000 4425.9964 -15536.2404 319.0235 -15518.3355 -15516.4056 314.1003 PRESSURE: 55250 0 0 0 0 0 0 0 0 0 GPRESSURE: 55250 0 0 0 0 0 0 0 0 0 PRESSAVG: 55250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55250 0 0 0 0 0 0 0 0 0 ENERGY: 55250 206.7378 683.9344 317.9990 47.0933 -22842.8794 1698.0401 6.7951 0.0000 4346.8986 -15535.3812 313.3222 -15517.2819 -15516.2822 315.3331 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 237.3322 662.6386 307.7429 43.1558 -22790.3974 1609.8334 4.1538 0.0000 4390.5988 -15534.9419 316.4721 -15516.9043 -15516.1938 315.7241 PRESSURE: 55350 0 0 0 0 0 0 0 0 0 GPRESSURE: 55350 0 0 0 0 0 0 0 0 0 PRESSAVG: 55350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55350 0 0 0 0 0 0 0 0 0 ENERGY: 55350 223.1863 686.9974 315.6612 49.8931 -22795.7304 1665.4446 4.4281 0.0000 4316.1920 -15533.9275 311.1089 -15515.4961 -15516.0555 314.0074 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 251.7706 734.8803 295.5437 37.8955 -22677.8890 1550.3756 6.9931 0.0000 4267.7266 -15532.7037 307.6155 -15514.0950 -15515.3457 311.1321 PRESSURE: 55450 0 0 0 0 0 0 0 0 0 GPRESSURE: 55450 0 0 0 0 0 0 0 0 0 PRESSAVG: 55450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55450 0 0 0 0 0 0 0 0 0 ENERGY: 55450 236.1808 706.7098 305.2265 35.9269 -22809.2812 1663.0067 4.2549 0.0000 4324.0794 -15533.8963 311.6774 -15515.4648 -15515.6157 313.3685 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 TIMING: 55500 CPU: 7862.22, 0.142352/step Wall: 7871.31, 0.142332/step, 17.574 hours remaining, 22524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 55500 237.5301 712.3598 303.6574 40.4530 -22768.3110 1508.9517 5.3700 0.0000 4425.6232 -15534.3658 318.9966 -15516.1229 -15516.1459 315.1069 PRESSURE: 55550 0 0 0 0 0 0 0 0 0 GPRESSURE: 55550 0 0 0 0 0 0 0 0 0 PRESSAVG: 55550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55550 0 0 0 0 0 0 0 0 0 ENERGY: 55550 212.3873 686.2850 302.6677 48.0873 -22868.9294 1701.6668 4.3105 0.0000 4378.5945 -15534.9302 315.6068 -15516.8863 -15515.7706 316.0167 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 217.3672 677.3976 297.2838 40.6340 -22860.5819 1681.2734 4.8367 0.0000 4406.0640 -15535.7253 317.5868 -15517.9024 -15516.1395 317.4560 PRESSURE: 55650 0 0 0 0 0 0 0 0 0 GPRESSURE: 55650 0 0 0 0 0 0 0 0 0 PRESSAVG: 55650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55650 0 0 0 0 0 0 0 0 0 ENERGY: 55650 226.6270 699.4894 296.3640 38.7011 -22891.5542 1660.2940 4.4409 0.0000 4429.4346 -15536.2033 319.2713 -15518.3208 -15516.2584 316.8624 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 240.2003 687.3977 306.0219 52.3442 -22774.1128 1570.4609 3.7553 0.0000 4378.5131 -15535.4196 315.6009 -15517.2725 -15515.9705 314.6981 PRESSURE: 55750 0 0 0 0 0 0 0 0 0 GPRESSURE: 55750 0 0 0 0 0 0 0 0 0 PRESSAVG: 55750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55750 0 0 0 0 0 0 0 0 0 ENERGY: 55750 250.8221 697.8408 320.2191 40.0520 -22839.5710 1624.2659 2.3469 0.0000 4370.3553 -15533.6688 315.0129 -15515.0862 -15515.5029 315.0358 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 217.5020 703.2895 307.2557 28.0160 -22941.7156 1728.2610 5.2770 0.0000 4416.5541 -15535.5604 318.3429 -15517.4816 -15515.8998 316.8873 PRESSURE: 55850 0 0 0 0 0 0 0 0 0 GPRESSURE: 55850 0 0 0 0 0 0 0 0 0 PRESSAVG: 55850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55850 0 0 0 0 0 0 0 0 0 ENERGY: 55850 229.3775 706.1719 303.2655 37.3324 -22759.5817 1618.4142 2.9524 0.0000 4328.3764 -15533.6913 311.9871 -15515.2042 -15515.7398 313.0736 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 226.5574 638.6787 315.6844 38.5697 -22894.9704 1667.5670 3.4099 0.0000 4466.8334 -15537.6698 321.9670 -15520.2441 -15516.3883 315.6713 PRESSURE: 55950 0 0 0 0 0 0 0 0 0 GPRESSURE: 55950 0 0 0 0 0 0 0 0 0 PRESSAVG: 55950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55950 0 0 0 0 0 0 0 0 0 ENERGY: 55950 237.1197 711.6366 298.6169 39.2233 -22863.3776 1632.0201 5.7671 0.0000 4405.3520 -15533.6419 317.5355 -15514.9638 -15515.8374 317.6282 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 7933.71, 0.142978/step Wall: 7942.8, 0.142965/step, 17.6323 hours remaining, 22524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 56000 226.3556 727.4996 298.0776 45.4105 -22855.9446 1655.6952 4.6548 0.0000 4363.8010 -15534.4504 314.5405 -15515.9691 -15515.9486 314.3537 PRESSURE: 56050 0 0 0 0 0 0 0 0 0 GPRESSURE: 56050 0 0 0 0 0 0 0 0 0 PRESSAVG: 56050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56050 0 0 0 0 0 0 0 0 0 ENERGY: 56050 226.0205 682.4237 317.9283 36.8978 -22725.5177 1627.8677 5.8712 0.0000 4294.2926 -15534.2158 309.5304 -15515.8812 -15515.6340 312.5448 PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 257.9809 707.8332 317.2706 39.3941 -22689.0819 1480.6632 3.7694 0.0000 4348.8893 -15533.2812 313.4657 -15514.6648 -15516.2452 311.7457 PRESSURE: 56150 0 0 0 0 0 0 0 0 0 GPRESSURE: 56150 0 0 0 0 0 0 0 0 0 PRESSAVG: 56150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56150 0 0 0 0 0 0 0 0 0 ENERGY: 56150 215.4010 695.9801 294.7874 37.8235 -22814.7426 1705.7826 2.4741 0.0000 4325.9705 -15536.5235 311.8137 -15518.9334 -15515.9474 312.1134 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 233.9058 715.0589 307.8203 44.2408 -22791.8007 1586.7633 4.3607 0.0000 4367.5421 -15532.1089 314.8102 -15513.1100 -15515.6340 313.1551 PRESSURE: 56250 0 0 0 0 0 0 0 0 0 GPRESSURE: 56250 0 0 0 0 0 0 0 0 0 PRESSAVG: 56250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56250 0 0 0 0 0 0 0 0 0 ENERGY: 56250 225.6341 705.3395 291.6277 36.7473 -22858.4507 1661.1620 10.7515 0.0000 4392.2955 -15534.8932 316.5944 -15516.5002 -15515.9216 314.7963 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 228.7458 717.0780 315.2073 40.4177 -22930.4590 1698.0605 3.3916 0.0000 4392.8851 -15534.6731 316.6369 -15516.2201 -15516.4190 315.6265 PRESSURE: 56350 0 0 0 0 0 0 0 0 0 GPRESSURE: 56350 0 0 0 0 0 0 0 0 0 PRESSAVG: 56350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56350 0 0 0 0 0 0 0 0 0 ENERGY: 56350 203.2910 690.9774 308.7338 46.7517 -22733.1336 1506.1677 3.8625 0.0000 4438.5695 -15534.7800 319.9298 -15516.6985 -15515.3272 316.9865 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 253.6324 675.8194 301.8494 40.4560 -22872.1066 1654.6858 3.3003 0.0000 4406.9144 -15535.4490 317.6481 -15517.3188 -15516.1883 314.8865 PRESSURE: 56450 0 0 0 0 0 0 0 0 0 GPRESSURE: 56450 0 0 0 0 0 0 0 0 0 PRESSAVG: 56450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56450 0 0 0 0 0 0 0 0 0 ENERGY: 56450 250.5734 678.2258 296.0241 47.0711 -22792.0919 1595.1463 3.7086 0.0000 4386.4214 -15534.9212 316.1710 -15516.9388 -15515.6775 316.2078 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 TIMING: 56500 CPU: 8004.9, 0.142368/step Wall: 8014.3, 0.143009/step, 17.618 hours remaining, 22524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 56500 249.0935 683.5382 323.6185 36.6126 -22867.7356 1637.5249 5.1268 0.0000 4397.1707 -15535.0504 316.9458 -15517.2379 -15515.7963 314.0467 PRESSURE: 56550 0 0 0 0 0 0 0 0 0 GPRESSURE: 56550 0 0 0 0 0 0 0 0 0 PRESSAVG: 56550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56550 0 0 0 0 0 0 0 0 0 ENERGY: 56550 234.5807 683.5086 312.5437 39.3439 -22725.5379 1553.6060 3.0110 0.0000 4364.3767 -15534.5673 314.5820 -15516.6421 -15515.7280 313.0422 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 229.7876 696.5606 319.1880 40.4024 -22817.7393 1605.5836 4.6821 0.0000 4386.9503 -15534.5846 316.2091 -15516.5825 -15515.8055 314.8320 PRESSURE: 56650 0 0 0 0 0 0 0 0 0 GPRESSURE: 56650 0 0 0 0 0 0 0 0 0 PRESSAVG: 56650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56650 0 0 0 0 0 0 0 0 0 ENERGY: 56650 242.0323 697.6927 303.1652 51.7822 -22847.3077 1582.7201 2.6063 0.0000 4432.5001 -15534.8088 319.4923 -15516.6106 -15516.0458 315.8544 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 243.4838 707.9619 302.3932 36.1082 -22793.9769 1579.3922 2.8518 0.0000 4387.7177 -15534.0681 316.2644 -15515.7659 -15515.7719 315.5422 PRESSURE: 56750 0 0 0 0 0 0 0 0 0 GPRESSURE: 56750 0 0 0 0 0 0 0 0 0 PRESSAVG: 56750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56750 0 0 0 0 0 0 0 0 0 ENERGY: 56750 232.6330 683.2228 304.2596 49.5959 -22720.8247 1586.8033 0.6500 0.0000 4330.7755 -15532.8846 312.1600 -15514.3738 -15515.6815 314.0914 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 224.0824 751.6321 293.6162 41.2755 -22784.3200 1626.9954 5.4059 0.0000 4307.7641 -15533.5483 310.5014 -15514.9780 -15516.0335 309.1614 PRESSURE: 56850 0 0 0 0 0 0 0 0 0 GPRESSURE: 56850 0 0 0 0 0 0 0 0 0 PRESSAVG: 56850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56850 0 0 0 0 0 0 0 0 0 ENERGY: 56850 231.0942 716.1730 305.6088 39.2759 -22876.5943 1684.6011 3.4058 0.0000 4362.1899 -15534.2456 314.4244 -15515.9451 -15515.6475 314.5759 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 242.4554 737.4927 317.8316 48.3519 -22904.9784 1706.5842 2.8870 0.0000 4318.2943 -15531.0815 311.2604 -15511.7925 -15515.4832 314.0139 PRESSURE: 56950 0 0 0 0 0 0 0 0 0 GPRESSURE: 56950 0 0 0 0 0 0 0 0 0 PRESSAVG: 56950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56950 0 0 0 0 0 0 0 0 0 ENERGY: 56950 257.1248 698.6084 308.8944 42.3460 -22887.0186 1701.5094 2.1735 0.0000 4343.2021 -15533.1601 313.0557 -15514.5181 -15515.7857 315.4391 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 8076.33, 0.142868/step Wall: 8085.72, 0.142848/step, 17.5782 hours remaining, 22524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 57000 221.5893 686.2401 308.9568 46.3601 -22662.7506 1577.4115 4.2034 0.0000 4283.8443 -15534.1452 308.7773 -15515.9506 -15515.6622 312.1540 PRESSURE: 57050 0 0 0 0 0 0 0 0 0 GPRESSURE: 57050 0 0 0 0 0 0 0 0 0 PRESSAVG: 57050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57050 0 0 0 0 0 0 0 0 0 ENERGY: 57050 219.6496 707.1761 312.1393 49.0707 -22831.9892 1566.1084 4.1625 0.0000 4438.8718 -15534.8109 319.9516 -15516.9220 -15515.6970 314.4357 PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 253.5773 710.9082 310.2998 41.3457 -22706.6835 1564.3665 2.0498 0.0000 4291.5027 -15532.6335 309.3293 -15514.0285 -15515.2997 315.0679 PRESSURE: 57150 0 0 0 0 0 0 0 0 0 GPRESSURE: 57150 0 0 0 0 0 0 0 0 0 PRESSAVG: 57150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57150 0 0 0 0 0 0 0 0 0 ENERGY: 57150 240.0664 709.3844 302.0621 39.7272 -22797.3143 1607.1592 6.2510 0.0000 4357.5149 -15535.1493 314.0874 -15517.4835 -15515.5851 314.0971 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 212.5115 699.6385 292.0861 40.6224 -22653.2904 1520.2510 4.0547 0.0000 4350.0074 -15534.1188 313.5463 -15516.1049 -15515.4555 312.5371 PRESSURE: 57250 0 0 0 0 0 0 0 0 0 GPRESSURE: 57250 0 0 0 0 0 0 0 0 0 PRESSAVG: 57250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57250 0 0 0 0 0 0 0 0 0 ENERGY: 57250 253.3752 717.8045 298.7802 42.0828 -22772.1380 1642.5841 3.7766 0.0000 4281.9844 -15531.7502 308.6432 -15512.8368 -15515.8398 313.2674 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 215.3190 694.7527 312.1348 50.5049 -22743.4540 1587.3616 2.2132 0.0000 4346.8857 -15534.2821 313.3213 -15516.3150 -15515.6555 313.9454 PRESSURE: 57350 0 0 0 0 0 0 0 0 0 GPRESSURE: 57350 0 0 0 0 0 0 0 0 0 PRESSAVG: 57350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57350 0 0 0 0 0 0 0 0 0 ENERGY: 57350 225.8379 716.4698 309.4950 40.5689 -22739.5600 1553.1654 2.3155 0.0000 4358.2457 -15533.4618 314.1401 -15515.3166 -15515.5629 312.2966 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 235.5403 702.5832 307.0115 42.3488 -22755.3161 1531.1362 2.2042 0.0000 4401.8883 -15532.6036 317.2858 -15514.1998 -15515.6962 315.8699 PRESSURE: 57450 0 0 0 0 0 0 0 0 0 GPRESSURE: 57450 0 0 0 0 0 0 0 0 0 PRESSAVG: 57450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57450 0 0 0 0 0 0 0 0 0 ENERGY: 57450 240.6730 663.8860 306.6999 38.2050 -22648.0359 1510.1302 1.7074 0.0000 4352.3588 -15534.3757 313.7158 -15516.3813 -15515.8744 315.1798 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 TIMING: 57500 CPU: 8147.5, 0.142344/step Wall: 8156.89, 0.142323/step, 17.4938 hours remaining, 22524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 57500 216.3141 700.5402 310.0537 37.9423 -22829.7976 1599.6621 2.7682 0.0000 4428.5664 -15533.9507 319.2088 -15515.7734 -15515.9670 316.1814 PRESSURE: 57550 0 0 0 0 0 0 0 0 0 GPRESSURE: 57550 0 0 0 0 0 0 0 0 0 PRESSAVG: 57550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57550 0 0 0 0 0 0 0 0 0 ENERGY: 57550 219.8381 697.0793 305.2358 41.5032 -22692.9820 1586.1391 4.8226 0.0000 4305.4075 -15532.9565 310.3315 -15514.3337 -15516.0201 313.7422 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 242.2685 683.2395 314.5647 49.8529 -22745.4881 1582.1239 7.4783 0.0000 4333.2461 -15532.7143 312.3381 -15514.1436 -15515.5969 315.2245 PRESSURE: 57650 0 0 0 0 0 0 0 0 0 GPRESSURE: 57650 0 0 0 0 0 0 0 0 0 PRESSAVG: 57650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57650 0 0 0 0 0 0 0 0 0 ENERGY: 57650 226.6611 683.9044 304.1812 41.1717 -22733.0718 1556.9678 2.3682 0.0000 4383.8624 -15533.9549 315.9865 -15515.8619 -15515.6826 312.2883 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 222.4671 709.2663 307.8249 45.0642 -22784.8583 1628.8261 3.8810 0.0000 4333.0467 -15534.4820 312.3238 -15516.3838 -15516.0415 312.9013 PRESSURE: 57750 0 0 0 0 0 0 0 0 0 GPRESSURE: 57750 0 0 0 0 0 0 0 0 0 PRESSAVG: 57750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57750 0 0 0 0 0 0 0 0 0 ENERGY: 57750 229.8582 714.4372 298.7964 40.7151 -22768.0558 1655.8988 3.1180 0.0000 4292.0887 -15533.1433 309.3715 -15514.8306 -15515.3412 310.7535 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 237.9163 685.7792 304.9911 50.6795 -22749.4200 1605.4014 2.5157 0.0000 4327.0208 -15535.1161 311.8894 -15517.4086 -15516.0391 313.0907 PRESSURE: 57850 0 0 0 0 0 0 0 0 0 GPRESSURE: 57850 0 0 0 0 0 0 0 0 0 PRESSAVG: 57850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57850 0 0 0 0 0 0 0 0 0 ENERGY: 57850 240.1842 721.6038 291.0497 40.1229 -22860.2067 1631.2644 3.4991 0.0000 4399.2329 -15533.2497 317.0944 -15514.8772 -15515.5046 317.6441 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 231.8183 666.4955 314.5888 39.4529 -22605.9240 1548.9254 2.6890 0.0000 4268.4218 -15533.5322 307.6656 -15515.4807 -15515.5494 314.0314 PRESSURE: 57950 0 0 0 0 0 0 0 0 0 GPRESSURE: 57950 0 0 0 0 0 0 0 0 0 PRESSAVG: 57950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57950 0 0 0 0 0 0 0 0 0 ENERGY: 57950 224.6241 696.9788 306.7021 43.6396 -22884.1244 1702.9093 6.0919 0.0000 4369.7663 -15533.4124 314.9705 -15514.9903 -15515.8594 311.1806 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 8218.83, 0.14266/step Wall: 8228.21, 0.142659/step, 17.5153 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 58000 248.5178 682.2618 316.2780 46.2447 -22965.2333 1729.6478 10.5483 0.0000 4398.5431 -15533.1919 317.0447 -15514.3689 -15515.9922 315.3224 PRESSURE: 58050 0 0 0 0 0 0 0 0 0 GPRESSURE: 58050 0 0 0 0 0 0 0 0 0 PRESSAVG: 58050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58050 0 0 0 0 0 0 0 0 0 ENERGY: 58050 235.8459 750.3854 311.7587 36.0592 -22778.8110 1523.5853 7.6455 0.0000 4380.3348 -15533.1962 315.7323 -15514.5467 -15515.8675 315.1413 PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 234.3659 708.3990 303.7647 46.9742 -22802.9974 1537.4806 4.2646 0.0000 4432.9101 -15534.8383 319.5219 -15516.5760 -15516.3606 316.3213 PRESSURE: 58150 0 0 0 0 0 0 0 0 0 GPRESSURE: 58150 0 0 0 0 0 0 0 0 0 PRESSAVG: 58150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58150 0 0 0 0 0 0 0 0 0 ENERGY: 58150 242.9299 713.1129 328.7292 47.2017 -22714.1016 1530.1301 5.5178 0.0000 4313.1688 -15533.3112 310.8910 -15515.0694 -15515.1421 312.6173 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 225.3863 669.9992 322.2436 46.6139 -22857.0584 1627.9197 2.0853 0.0000 4427.9696 -15534.8409 319.1657 -15516.8082 -15515.7941 314.5570 PRESSURE: 58250 0 0 0 0 0 0 0 0 0 GPRESSURE: 58250 0 0 0 0 0 0 0 0 0 PRESSAVG: 58250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58250 0 0 0 0 0 0 0 0 0 ENERGY: 58250 222.0603 705.6709 328.7087 37.8414 -22771.1503 1568.3686 3.4677 0.0000 4371.6160 -15533.4168 315.1038 -15514.8861 -15515.4279 315.8842 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 227.7751 718.8403 311.5414 41.0572 -22759.6951 1541.5690 2.9761 0.0000 4382.3632 -15533.5729 315.8785 -15515.0277 -15515.4487 315.5621 PRESSURE: 58350 0 0 0 0 0 0 0 0 0 GPRESSURE: 58350 0 0 0 0 0 0 0 0 0 PRESSAVG: 58350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58350 0 0 0 0 0 0 0 0 0 ENERGY: 58350 236.1442 688.1735 312.9569 49.7747 -22902.0308 1700.0263 2.8048 0.0000 4377.7750 -15534.3754 315.5477 -15516.4312 -15515.4019 315.1090 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 228.5353 728.3091 331.9335 40.9666 -22917.6742 1718.9012 4.2438 0.0000 4332.2640 -15532.5207 312.2673 -15514.1529 -15515.0957 315.3888 PRESSURE: 58450 0 0 0 0 0 0 0 0 0 GPRESSURE: 58450 0 0 0 0 0 0 0 0 0 PRESSAVG: 58450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58450 0 0 0 0 0 0 0 0 0 ENERGY: 58450 212.0877 734.4670 325.7917 46.3643 -22922.7519 1655.2371 3.0037 0.0000 4410.7518 -15535.0485 317.9247 -15517.0706 -15515.6545 316.9583 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 TIMING: 58500 CPU: 8290.45, 0.143226/step Wall: 8300.17, 0.143901/step, 17.6479 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 58500 249.7606 683.0621 322.4102 49.0594 -22837.1562 1670.4200 3.6569 0.0000 4324.4595 -15534.3275 311.7048 -15516.1507 -15515.5450 315.8360 PRESSURE: 58550 0 0 0 0 0 0 0 0 0 GPRESSURE: 58550 0 0 0 0 0 0 0 0 0 PRESSAVG: 58550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58550 0 0 0 0 0 0 0 0 0 ENERGY: 58550 235.0364 727.2045 306.8656 45.4023 -22811.2860 1631.0960 3.3334 0.0000 4328.5827 -15533.7651 312.0020 -15515.1953 -15516.1892 315.5202 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 234.4414 707.7118 311.2751 39.0578 -22628.8072 1452.6133 5.1320 0.0000 4344.6614 -15533.9145 313.1609 -15515.7328 -15515.2360 312.1530 PRESSURE: 58650 0 0 0 0 0 0 0 0 0 GPRESSURE: 58650 0 0 0 0 0 0 0 0 0 PRESSAVG: 58650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58650 0 0 0 0 0 0 0 0 0 ENERGY: 58650 233.3781 720.5886 321.9979 46.0058 -22715.1260 1517.1461 2.1257 0.0000 4340.5125 -15533.3713 312.8619 -15514.8293 -15515.6914 311.8291 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 239.3930 733.9352 322.6169 40.9900 -22792.4318 1564.4154 4.5506 0.0000 4353.3686 -15533.1622 313.7885 -15514.6708 -15515.5231 315.8141 PRESSURE: 58750 0 0 0 0 0 0 0 0 0 GPRESSURE: 58750 0 0 0 0 0 0 0 0 0 PRESSAVG: 58750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58750 0 0 0 0 0 0 0 0 0 ENERGY: 58750 242.1797 730.7359 331.2993 41.5281 -22694.4184 1500.2354 5.7800 0.0000 4311.0438 -15531.6161 310.7378 -15512.6104 -15515.6484 312.6216 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 248.8878 722.1629 322.1399 43.2447 -22720.9466 1542.7000 4.8134 0.0000 4306.6081 -15530.3898 310.4181 -15511.0348 -15515.5025 314.4391 PRESSURE: 58850 0 0 0 0 0 0 0 0 0 GPRESSURE: 58850 0 0 0 0 0 0 0 0 0 PRESSAVG: 58850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58850 0 0 0 0 0 0 0 0 0 ENERGY: 58850 227.3426 684.2862 291.6953 37.2370 -22905.9579 1721.9162 5.7124 0.0000 4403.0019 -15534.7663 317.3661 -15516.6558 -15516.1626 317.5372 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 197.3592 725.2234 316.3406 49.2347 -22922.6490 1649.0963 2.5804 0.0000 4448.9231 -15533.8915 320.6761 -15515.5548 -15515.6905 319.0641 PRESSURE: 58950 0 0 0 0 0 0 0 0 0 GPRESSURE: 58950 0 0 0 0 0 0 0 0 0 PRESSAVG: 58950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58950 0 0 0 0 0 0 0 0 0 ENERGY: 58950 226.7790 669.0659 312.8654 46.2309 -22830.5445 1654.2925 2.7870 0.0000 4384.0145 -15534.5093 315.9975 -15516.2364 -15515.8399 318.3465 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 8361.5, 0.142118/step Wall: 8371.22, 0.142104/step, 17.4078 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 59000 213.2227 734.4858 321.9955 30.9747 -22731.8707 1466.7618 1.9285 0.0000 4427.5349 -15534.9667 319.1344 -15517.2158 -15515.4582 314.4877 PRESSURE: 59050 0 0 0 0 0 0 0 0 0 GPRESSURE: 59050 0 0 0 0 0 0 0 0 0 PRESSAVG: 59050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59050 0 0 0 0 0 0 0 0 0 ENERGY: 59050 241.2111 692.6270 323.6718 44.6330 -22919.4577 1728.4469 4.0762 0.0000 4350.7517 -15534.0400 313.5999 -15515.8391 -15515.9539 313.8657 PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 242.4801 685.9808 323.5143 45.2062 -22939.8255 1689.5820 3.1947 0.0000 4415.2896 -15534.5777 318.2518 -15516.4164 -15515.7562 318.3330 PRESSURE: 59150 0 0 0 0 0 0 0 0 0 GPRESSURE: 59150 0 0 0 0 0 0 0 0 0 PRESSAVG: 59150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59150 0 0 0 0 0 0 0 0 0 ENERGY: 59150 230.4673 712.5447 317.7075 47.0959 -22678.9380 1532.9717 3.3395 0.0000 4301.7614 -15533.0500 310.0687 -15514.7093 -15515.0666 311.6038 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 229.5504 736.9749 300.1622 36.1285 -22713.8396 1557.1668 2.0572 0.0000 4318.1068 -15533.6927 311.2469 -15515.2943 -15515.9061 312.8095 PRESSURE: 59250 0 0 0 0 0 0 0 0 0 GPRESSURE: 59250 0 0 0 0 0 0 0 0 0 PRESSAVG: 59250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59250 0 0 0 0 0 0 0 0 0 ENERGY: 59250 228.6324 701.1434 294.8634 36.6417 -22758.8510 1537.8887 5.4033 0.0000 4419.4444 -15534.8337 318.5513 -15516.5514 -15515.8357 315.5860 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 255.8854 698.9783 322.8912 38.0663 -22679.2714 1509.4829 4.4416 0.0000 4314.5350 -15534.9909 310.9894 -15516.9013 -15515.5568 312.9938 PRESSURE: 59350 0 0 0 0 0 0 0 0 0 GPRESSURE: 59350 0 0 0 0 0 0 0 0 0 PRESSAVG: 59350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59350 0 0 0 0 0 0 0 0 0 ENERGY: 59350 247.1035 696.9949 310.3038 37.8037 -22911.4809 1708.3347 5.1914 0.0000 4370.9653 -15534.7835 315.0569 -15516.3623 -15516.0253 313.2330 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 257.8528 724.2799 307.2391 50.7921 -22888.0632 1630.9170 1.3257 0.0000 4380.9447 -15534.7118 315.7762 -15516.2153 -15515.8096 315.7770 PRESSURE: 59450 0 0 0 0 0 0 0 0 0 GPRESSURE: 59450 0 0 0 0 0 0 0 0 0 PRESSAVG: 59450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59450 0 0 0 0 0 0 0 0 0 ENERGY: 59450 240.2233 707.5608 293.7407 40.6111 -22902.9723 1658.5927 5.9497 0.0000 4421.5815 -15534.7126 318.7053 -15516.2260 -15515.9441 314.9531 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 TIMING: 59500 CPU: 8433.03, 0.143056/step Wall: 8442.74, 0.143039/step, 17.5024 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 59500 240.2360 727.7321 318.2468 44.2018 -22795.4194 1600.9986 5.8596 0.0000 4324.4522 -15533.6923 311.7043 -15515.2216 -15515.3096 315.3166 PRESSURE: 59550 0 0 0 0 0 0 0 0 0 GPRESSURE: 59550 0 0 0 0 0 0 0 0 0 PRESSAVG: 59550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59550 0 0 0 0 0 0 0 0 0 ENERGY: 59550 239.2940 733.6043 300.3309 37.3170 -22773.7688 1635.5332 2.7526 0.0000 4290.8012 -15534.1355 309.2787 -15515.9972 -15515.2526 313.8179 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 249.0673 725.1840 294.9865 44.1838 -22802.3628 1628.7773 5.7014 0.0000 4321.2722 -15533.1902 311.4751 -15514.8847 -15515.2446 313.5675 PRESSURE: 59650 0 0 0 0 0 0 0 0 0 GPRESSURE: 59650 0 0 0 0 0 0 0 0 0 PRESSAVG: 59650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59650 0 0 0 0 0 0 0 0 0 ENERGY: 59650 233.0533 721.1609 313.4674 43.5218 -22770.3898 1592.2232 1.5720 0.0000 4332.6580 -15532.7332 312.2957 -15514.2722 -15515.1997 314.5304 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 218.5673 701.4700 305.4045 41.5752 -22822.8679 1628.7181 3.6190 0.0000 4390.2358 -15533.2779 316.4459 -15514.6745 -15515.7832 315.5419 PRESSURE: 59750 0 0 0 0 0 0 0 0 0 GPRESSURE: 59750 0 0 0 0 0 0 0 0 0 PRESSAVG: 59750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59750 0 0 0 0 0 0 0 0 0 ENERGY: 59750 215.4870 705.9283 303.2004 48.1439 -22705.7208 1521.5303 1.7711 0.0000 4375.4065 -15534.2533 315.3770 -15516.4345 -15515.2791 315.3635 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 229.7130 696.8426 300.2434 43.0085 -22731.7134 1533.5865 1.8466 0.0000 4391.7525 -15534.7203 316.5552 -15517.0167 -15515.5557 311.9333 PRESSURE: 59850 0 0 0 0 0 0 0 0 0 GPRESSURE: 59850 0 0 0 0 0 0 0 0 0 PRESSAVG: 59850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59850 0 0 0 0 0 0 0 0 0 ENERGY: 59850 219.6345 708.9060 296.6215 36.4357 -22688.6406 1540.0528 6.6403 0.0000 4346.9927 -15533.3571 313.3290 -15515.4648 -15515.0115 313.0289 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 230.9610 683.1812 314.1684 43.0647 -22573.2016 1433.9647 5.8546 0.0000 4327.1563 -15534.8507 311.8992 -15517.5927 -15515.1626 312.6278 PRESSURE: 59950 0 0 0 0 0 0 0 0 0 GPRESSURE: 59950 0 0 0 0 0 0 0 0 0 PRESSAVG: 59950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59950 0 0 0 0 0 0 0 0 0 ENERGY: 59950 222.6809 728.3478 299.3429 34.4433 -22722.0089 1614.2486 5.0056 0.0000 4287.0518 -15530.8881 309.0085 -15511.8469 -15515.6538 311.8469 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 8504.34, 0.142606/step Wall: 8514.03, 0.142586/step, 17.4271 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60000 230.7566 719.0626 312.1874 36.9050 -22711.1132 1517.5928 4.0216 0.0000 4357.4613 -15533.1259 314.0835 -15514.7823 -15515.1687 313.3004 PRESSURE: 60050 0 0 0 0 0 0 0 0 0 GPRESSURE: 60050 0 0 0 0 0 0 0 0 0 PRESSAVG: 60050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60050 0 0 0 0 0 0 0 0 0 ENERGY: 60050 251.8567 673.8859 310.2548 43.6742 -22853.1733 1670.7586 6.1055 0.0000 4363.0639 -15533.5736 314.4874 -15515.2172 -15515.4829 315.3542 PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 219.1490 709.5268 304.9794 41.9122 -22894.3307 1687.2507 3.0773 0.0000 4395.3371 -15533.0981 316.8136 -15514.7755 -15515.1740 317.8514 PRESSURE: 60150 0 0 0 0 0 0 0 0 0 GPRESSURE: 60150 0 0 0 0 0 0 0 0 0 PRESSAVG: 60150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60150 0 0 0 0 0 0 0 0 0 ENERGY: 60150 226.4198 690.0581 317.6178 45.8967 -22741.1141 1555.5704 2.7243 0.0000 4369.2056 -15533.6213 314.9301 -15515.3574 -15515.5938 314.7117 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 264.1003 714.3712 314.4589 44.0330 -22760.4723 1532.7026 1.4847 0.0000 4356.6063 -15532.7154 314.0219 -15514.2061 -15515.4870 313.2636 PRESSURE: 60250 0 0 0 0 0 0 0 0 0 GPRESSURE: 60250 0 0 0 0 0 0 0 0 0 PRESSAVG: 60250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60250 0 0 0 0 0 0 0 0 0 ENERGY: 60250 261.5919 706.2756 323.9149 42.5581 -22972.2084 1689.5143 2.5939 0.0000 4410.4115 -15535.3482 317.9002 -15517.4229 -15515.9825 315.4384 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 224.9596 725.5444 322.2147 47.1288 -22808.7898 1654.8558 4.2454 0.0000 4297.1136 -15532.7276 309.7337 -15514.3031 -15514.7521 314.0450 PRESSURE: 60350 0 0 0 0 0 0 0 0 0 GPRESSURE: 60350 0 0 0 0 0 0 0 0 0 PRESSAVG: 60350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60350 0 0 0 0 0 0 0 0 0 ENERGY: 60350 238.4879 694.6708 318.5151 45.5804 -22727.2822 1590.0165 3.2074 0.0000 4303.0541 -15533.7499 310.1619 -15515.7607 -15515.2658 312.1652 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 253.0756 657.3605 310.8561 48.6511 -22861.5684 1679.8100 7.5755 0.0000 4371.8746 -15532.3650 315.1224 -15513.8796 -15515.3784 313.2223 PRESSURE: 60450 0 0 0 0 0 0 0 0 0 GPRESSURE: 60450 0 0 0 0 0 0 0 0 0 PRESSAVG: 60450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60450 0 0 0 0 0 0 0 0 0 ENERGY: 60450 231.2090 689.9570 308.3816 44.8640 -22784.6050 1612.7292 6.0651 0.0000 4356.7974 -15534.6015 314.0357 -15516.9683 -15515.4565 313.2478 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 TIMING: 60500 CPU: 8576, 0.14332/step Wall: 8586.02, 0.14399/step, 17.5788 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 60500 271.0577 676.0146 302.8488 44.3770 -22825.5709 1556.9664 4.0599 0.0000 4436.9391 -15533.3073 319.8123 -15515.0927 -15515.6517 314.5623 PRESSURE: 60550 0 0 0 0 0 0 0 0 0 GPRESSURE: 60550 0 0 0 0 0 0 0 0 0 PRESSAVG: 60550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60550 0 0 0 0 0 0 0 0 0 ENERGY: 60550 217.8009 700.0937 316.4544 46.0849 -22922.9414 1714.5240 3.8026 0.0000 4390.9436 -15533.2372 316.4969 -15514.7111 -15515.6199 315.7365 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 248.8469 710.7677 315.6387 41.3578 -22775.2142 1576.2969 5.3849 0.0000 4343.4074 -15533.5138 313.0705 -15515.4626 -15514.7622 316.4104 PRESSURE: 60650 0 0 0 0 0 0 0 0 0 GPRESSURE: 60650 0 0 0 0 0 0 0 0 0 PRESSAVG: 60650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60650 0 0 0 0 0 0 0 0 0 ENERGY: 60650 240.5450 689.3966 315.7024 42.7865 -22740.3993 1517.7041 6.2304 0.0000 4392.8666 -15535.1678 316.6355 -15517.4092 -15516.0519 312.7349 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 257.8917 709.0852 324.7031 39.2383 -22668.0873 1480.2678 2.3264 0.0000 4321.7144 -15532.8604 311.5069 -15514.5184 -15515.2140 311.7077 PRESSURE: 60750 0 0 0 0 0 0 0 0 0 GPRESSURE: 60750 0 0 0 0 0 0 0 0 0 PRESSAVG: 60750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60750 0 0 0 0 0 0 0 0 0 ENERGY: 60750 248.9058 694.6494 315.4435 40.2795 -22994.7712 1767.7499 4.4952 0.0000 4388.5916 -15534.6562 316.3274 -15516.6040 -15515.4200 314.4837 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 239.9407 719.7878 298.4351 42.8705 -22822.6093 1569.5656 6.3074 0.0000 4412.4200 -15533.2821 318.0449 -15515.3228 -15514.8650 313.9789 PRESSURE: 60850 0 0 0 0 0 0 0 0 0 GPRESSURE: 60850 0 0 0 0 0 0 0 0 0 PRESSAVG: 60850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60850 0 0 0 0 0 0 0 0 0 ENERGY: 60850 245.0525 731.8378 319.5077 43.1914 -22652.1973 1500.0922 4.5870 0.0000 4274.8917 -15533.0370 308.1320 -15515.0080 -15515.0477 311.9174 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 230.2612 740.1049 289.3170 47.6247 -22716.9916 1502.8950 3.0630 0.0000 4371.2209 -15532.5048 315.0753 -15514.1473 -15515.0075 313.5121 PRESSURE: 60950 0 0 0 0 0 0 0 0 0 GPRESSURE: 60950 0 0 0 0 0 0 0 0 0 PRESSAVG: 60950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60950 0 0 0 0 0 0 0 0 0 ENERGY: 60950 231.8157 702.6501 317.3314 41.6904 -22660.4849 1435.4272 3.7071 0.0000 4395.3871 -15532.4759 316.8172 -15514.1192 -15514.9343 314.2164 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 8647.35, 0.142716/step Wall: 8657.37, 0.142695/step, 17.4008 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 61000 230.4470 697.7953 314.3191 41.0957 -22751.5456 1585.3314 2.5579 0.0000 4346.6267 -15533.3724 313.3026 -15515.3911 -15514.9198 314.1867 PRESSURE: 61050 0 0 0 0 0 0 0 0 0 GPRESSURE: 61050 0 0 0 0 0 0 0 0 0 PRESSAVG: 61050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61050 0 0 0 0 0 0 0 0 0 ENERGY: 61050 233.8703 711.0791 313.5728 41.9042 -23038.5741 1761.4333 4.4928 0.0000 4438.7090 -15533.5126 319.9398 -15514.8975 -15515.9585 318.8681 PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 233.9620 717.8512 304.7633 43.8626 -22852.1966 1620.9341 3.4730 0.0000 4393.1826 -15534.1678 316.6583 -15516.0342 -15515.0632 319.1616 PRESSURE: 61150 0 0 0 0 0 0 0 0 0 GPRESSURE: 61150 0 0 0 0 0 0 0 0 0 PRESSAVG: 61150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61150 0 0 0 0 0 0 0 0 0 ENERGY: 61150 231.8350 714.1073 309.4080 40.5387 -22792.7309 1594.2567 5.4765 0.0000 4363.4679 -15533.6406 314.5165 -15515.4594 -15515.2746 314.2503 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 228.0300 687.9988 317.2910 34.6651 -22830.7065 1595.6017 3.9405 0.0000 4429.7465 -15533.4328 319.2938 -15515.0017 -15515.1415 317.6166 PRESSURE: 61250 0 0 0 0 0 0 0 0 0 GPRESSURE: 61250 0 0 0 0 0 0 0 0 0 PRESSAVG: 61250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61250 0 0 0 0 0 0 0 0 0 ENERGY: 61250 220.9068 641.3976 308.8464 40.3479 -22888.4600 1684.1991 2.0116 0.0000 4455.4316 -15535.3190 321.1452 -15517.4465 -15515.4844 317.5128 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 225.1588 651.2537 309.5751 43.3983 -22779.2930 1594.6771 2.8052 0.0000 4417.4353 -15534.9895 318.4064 -15517.3829 -15514.9435 318.0034 PRESSURE: 61350 0 0 0 0 0 0 0 0 0 GPRESSURE: 61350 0 0 0 0 0 0 0 0 0 PRESSAVG: 61350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61350 0 0 0 0 0 0 0 0 0 ENERGY: 61350 238.2063 684.4847 299.9795 34.1507 -22662.6624 1515.7081 4.7160 0.0000 4351.4061 -15534.0110 313.6471 -15515.7678 -15515.5329 314.2984 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 233.8251 730.7217 305.2083 41.6330 -22873.4340 1685.9638 5.8849 0.0000 4337.2452 -15532.9520 312.6264 -15514.4181 -15515.1106 315.0353 PRESSURE: 61450 0 0 0 0 0 0 0 0 0 GPRESSURE: 61450 0 0 0 0 0 0 0 0 0 PRESSAVG: 61450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61450 0 0 0 0 0 0 0 0 0 ENERGY: 61450 230.3102 722.1469 311.0731 31.1052 -22790.9282 1583.1166 3.6539 0.0000 4375.6403 -15533.8819 315.3939 -15515.5698 -15515.5369 316.3490 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 TIMING: 61500 CPU: 8719.09, 0.143472/step Wall: 8729.1, 0.143453/step, 17.4734 hours remaining, 22584 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 61500 249.8149 696.4075 306.0933 46.1276 -22701.8286 1506.9288 3.7342 0.0000 4358.9360 -15533.7864 314.1898 -15515.5852 -15515.2089 313.4873 PRESSURE: 61550 0 0 0 0 0 0 0 0 0 GPRESSURE: 61550 0 0 0 0 0 0 0 0 0 PRESSAVG: 61550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61550 0 0 0 0 0 0 0 0 0 ENERGY: 61550 244.3289 721.1430 304.0412 41.5997 -22856.6148 1621.9160 1.6399 0.0000 4388.8478 -15533.0984 316.3459 -15514.3624 -15515.2856 315.1796 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 232.3950 712.4559 317.4084 44.5438 -22746.2011 1550.6988 4.7110 0.0000 4351.1467 -15532.8414 313.6284 -15514.2211 -15515.1465 312.7533 PRESSURE: 61650 0 0 0 0 0 0 0 0 0 GPRESSURE: 61650 0 0 0 0 0 0 0 0 0 PRESSAVG: 61650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61650 0 0 0 0 0 0 0 0 0 ENERGY: 61650 236.5529 694.9115 304.7158 31.7677 -22627.8813 1533.9092 6.1030 0.0000 4286.4373 -15533.4839 308.9642 -15515.1485 -15514.9506 313.5046 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 218.4531 721.1326 324.7990 41.3238 -22801.1968 1595.5215 6.1717 0.0000 4360.5730 -15533.2221 314.3078 -15514.5556 -15515.0576 314.6426 PRESSURE: 61750 0 0 0 0 0 0 0 0 0 GPRESSURE: 61750 0 0 0 0 0 0 0 0 0 PRESSAVG: 61750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61750 0 0 0 0 0 0 0 0 0 ENERGY: 61750 239.6680 701.3922 311.9904 49.7345 -22701.8078 1540.2350 4.2204 0.0000 4321.5533 -15533.0140 311.4953 -15514.7179 -15514.9374 313.6956 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 252.2643 706.3690 311.0679 37.3490 -22961.2222 1738.4911 4.2606 0.0000 4377.1026 -15534.3178 315.4993 -15516.2796 -15515.1389 312.6514 PRESSURE: 61850 0 0 0 0 0 0 0 0 0 GPRESSURE: 61850 0 0 0 0 0 0 0 0 0 PRESSAVG: 61850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61850 0 0 0 0 0 0 0 0 0 ENERGY: 61850 223.1997 708.3023 301.6024 42.1516 -22777.7527 1615.8459 4.7857 0.0000 4349.0441 -15532.8211 313.4768 -15514.3992 -15514.8273 316.3907 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 222.7505 695.9225 313.2791 44.6160 -22735.0075 1583.8666 2.8330 0.0000 4337.1237 -15534.6161 312.6176 -15516.7405 -15515.1095 314.5046 PRESSURE: 61950 0 0 0 0 0 0 0 0 0 GPRESSURE: 61950 0 0 0 0 0 0 0 0 0 PRESSAVG: 61950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61950 0 0 0 0 0 0 0 0 0 ENERGY: 61950 252.2459 673.4146 304.3686 47.4088 -22784.3600 1626.4632 4.5175 0.0000 4342.3233 -15533.6181 312.9924 -15515.3869 -15515.4177 311.8319 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 8790.64, 0.143098/step Wall: 8800.64, 0.143092/step, 17.4095 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 62000 248.6006 714.9922 313.8599 43.2590 -22809.7986 1570.8703 4.8500 0.0000 4380.8112 -15532.5555 315.7666 -15513.8628 -15515.2788 312.4303 PRESSURE: 62050 0 0 0 0 0 0 0 0 0 GPRESSURE: 62050 0 0 0 0 0 0 0 0 0 PRESSAVG: 62050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62050 0 0 0 0 0 0 0 0 0 ENERGY: 62050 223.0470 691.1257 283.9076 37.8436 -22842.2559 1685.9758 4.9448 0.0000 4379.9201 -15535.4915 315.7024 -15517.7434 -15515.7518 313.2345 PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 238.8229 721.7354 297.4263 45.7503 -22724.6347 1637.3920 2.1579 0.0000 4249.3742 -15531.9758 306.2927 -15513.2599 -15514.8013 311.2984 PRESSURE: 62150 0 0 0 0 0 0 0 0 0 GPRESSURE: 62150 0 0 0 0 0 0 0 0 0 PRESSAVG: 62150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62150 0 0 0 0 0 0 0 0 0 ENERGY: 62150 243.2597 704.1495 299.9409 46.4716 -22769.6568 1540.4319 6.4617 0.0000 4394.7239 -15534.2174 316.7694 -15515.7844 -15515.9803 313.6387 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 224.2240 693.3035 302.1101 47.7102 -22768.3630 1618.5097 4.9548 0.0000 4343.7888 -15533.7619 313.0980 -15515.4192 -15514.8918 313.8655 PRESSURE: 62250 0 0 0 0 0 0 0 0 0 GPRESSURE: 62250 0 0 0 0 0 0 0 0 0 PRESSAVG: 62250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62250 0 0 0 0 0 0 0 0 0 ENERGY: 62250 230.5837 673.0474 309.6985 42.9815 -22737.3344 1551.4086 7.0812 0.0000 4388.0969 -15534.4365 316.2917 -15516.0159 -15515.4311 314.3029 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 224.6593 723.0812 303.1469 50.2807 -22683.7963 1556.1358 2.6308 0.0000 4291.6733 -15532.1882 309.3416 -15513.2645 -15514.6730 314.5188 PRESSURE: 62350 0 0 0 0 0 0 0 0 0 GPRESSURE: 62350 0 0 0 0 0 0 0 0 0 PRESSAVG: 62350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62350 0 0 0 0 0 0 0 0 0 ENERGY: 62350 233.6528 686.4132 299.0908 36.5601 -22846.6640 1672.1053 3.8713 0.0000 4379.5421 -15535.4284 315.6751 -15517.3782 -15515.6940 314.4724 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 230.0255 710.6005 298.9957 37.3631 -22605.8795 1507.5971 6.0443 0.0000 4281.1472 -15534.1061 308.5829 -15515.9085 -15514.7710 311.6157 PRESSURE: 62450 0 0 0 0 0 0 0 0 0 GPRESSURE: 62450 0 0 0 0 0 0 0 0 0 PRESSAVG: 62450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62450 0 0 0 0 0 0 0 0 0 ENERGY: 62450 236.7845 698.2199 305.6630 35.0495 -22776.5699 1589.8792 4.3669 0.0000 4373.3452 -15533.2616 315.2284 -15514.5747 -15515.5606 311.5936 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 TIMING: 62500 CPU: 8862.03, 0.142786/step Wall: 8872.36, 0.143428/step, 17.4305 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 62500 255.0595 693.5603 284.5176 39.7453 -22768.8155 1557.8102 5.6413 0.0000 4398.8572 -15533.6239 317.0673 -15515.1394 -15515.1714 314.7965 PRESSURE: 62550 0 0 0 0 0 0 0 0 0 GPRESSURE: 62550 0 0 0 0 0 0 0 0 0 PRESSAVG: 62550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62550 0 0 0 0 0 0 0 0 0 ENERGY: 62550 229.6295 691.8257 294.2797 38.8968 -22774.1314 1565.4706 7.1668 0.0000 4413.3304 -15533.5319 318.1106 -15514.9208 -15515.2386 314.5314 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 227.3010 668.1965 306.4478 39.7756 -22870.9472 1636.8239 3.1925 0.0000 4452.2938 -15536.9160 320.9190 -15519.1236 -15516.3151 317.4840 PRESSURE: 62650 0 0 0 0 0 0 0 0 0 GPRESSURE: 62650 0 0 0 0 0 0 0 0 0 PRESSAVG: 62650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62650 0 0 0 0 0 0 0 0 0 ENERGY: 62650 233.2122 704.2013 304.2197 44.6191 -22828.2139 1651.2196 4.4367 0.0000 4353.0832 -15533.2221 313.7680 -15514.3973 -15514.8140 316.2176 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 232.4261 715.3133 283.8646 38.6768 -22813.2326 1645.2392 1.6066 0.0000 4362.5847 -15533.5215 314.4528 -15514.7390 -15515.1384 315.1898 PRESSURE: 62750 0 0 0 0 0 0 0 0 0 GPRESSURE: 62750 0 0 0 0 0 0 0 0 0 PRESSAVG: 62750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62750 0 0 0 0 0 0 0 0 0 ENERGY: 62750 239.6082 740.7617 301.2167 41.4348 -22739.2750 1561.3904 4.3633 0.0000 4317.5574 -15532.9424 311.2073 -15513.9495 -15515.0958 315.2554 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 217.1555 711.9808 283.7874 38.9894 -22816.5769 1604.9763 2.9759 0.0000 4423.0070 -15533.7047 318.8080 -15514.9163 -15515.5211 314.6820 PRESSURE: 62850 0 0 0 0 0 0 0 0 0 GPRESSURE: 62850 0 0 0 0 0 0 0 0 0 PRESSAVG: 62850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62850 0 0 0 0 0 0 0 0 0 ENERGY: 62850 237.6505 709.1059 295.2918 42.9625 -22820.7447 1619.3370 4.8632 0.0000 4377.3966 -15534.1372 315.5205 -15515.7076 -15515.1913 316.4917 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 215.1956 688.3584 296.9825 43.9310 -22875.2200 1717.7093 4.3408 0.0000 4373.9133 -15534.7891 315.2694 -15516.1088 -15516.0732 313.8442 PRESSURE: 62950 0 0 0 0 0 0 0 0 0 GPRESSURE: 62950 0 0 0 0 0 0 0 0 0 PRESSAVG: 62950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62950 0 0 0 0 0 0 0 0 0 ENERGY: 62950 226.4592 755.0836 294.2076 42.2406 -22807.2763 1659.2555 2.4642 0.0000 4295.2753 -15532.2904 309.6012 -15513.0687 -15514.8592 314.7264 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 8933.37, 0.14267/step Wall: 8943.69, 0.142657/step, 17.317 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 63000 235.2876 715.2738 301.7312 38.9171 -22785.4686 1592.6386 2.2861 0.0000 4365.5351 -15533.7991 314.6655 -15515.0625 -15514.9171 314.0892 PRESSURE: 63050 0 0 0 0 0 0 0 0 0 GPRESSURE: 63050 0 0 0 0 0 0 0 0 0 PRESSAVG: 63050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63050 0 0 0 0 0 0 0 0 0 ENERGY: 63050 253.0631 714.1192 291.6775 32.5153 -22772.6681 1613.7531 3.9517 0.0000 4332.2484 -15531.3398 312.2662 -15511.9073 -15514.6949 317.6352 PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 215.7776 738.6808 296.0841 47.8439 -22809.0780 1574.5725 4.7005 0.0000 4398.9979 -15532.4207 317.0775 -15513.2790 -15514.9426 315.8649 PRESSURE: 63150 0 0 0 0 0 0 0 0 0 GPRESSURE: 63150 0 0 0 0 0 0 0 0 0 PRESSAVG: 63150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63150 0 0 0 0 0 0 0 0 0 ENERGY: 63150 232.1739 683.7348 301.1538 43.7232 -22788.3434 1646.8183 4.9934 0.0000 4341.7972 -15533.9489 312.9545 -15515.1345 -15515.1513 317.9316 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 233.5771 695.8019 302.3757 40.0887 -22898.7615 1735.1801 7.0808 0.0000 4349.2431 -15535.4140 313.4912 -15517.0159 -15515.1148 315.4595 PRESSURE: 63250 0 0 0 0 0 0 0 0 0 GPRESSURE: 63250 0 0 0 0 0 0 0 0 0 PRESSAVG: 63250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63250 0 0 0 0 0 0 0 0 0 ENERGY: 63250 243.2839 709.6297 316.6720 41.4767 -22839.8708 1634.0737 7.2264 0.0000 4352.3703 -15535.1382 313.7166 -15516.8101 -15515.4282 313.8675 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 248.5575 713.4358 290.7715 38.5000 -22736.4852 1547.7375 7.1924 0.0000 4356.1833 -15534.1071 313.9914 -15515.3654 -15515.8739 310.7920 PRESSURE: 63350 0 0 0 0 0 0 0 0 0 GPRESSURE: 63350 0 0 0 0 0 0 0 0 0 PRESSAVG: 63350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63350 0 0 0 0 0 0 0 0 0 ENERGY: 63350 231.8725 706.9148 298.9174 43.5699 -22844.1149 1677.9056 7.2912 0.0000 4342.7705 -15534.8729 313.0246 -15516.6196 -15515.1707 311.3696 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 238.7430 670.7348 299.5969 31.4764 -22803.4195 1659.2914 3.3888 0.0000 4366.7179 -15533.4703 314.7508 -15514.6972 -15515.1578 314.7827 PRESSURE: 63450 0 0 0 0 0 0 0 0 0 GPRESSURE: 63450 0 0 0 0 0 0 0 0 0 PRESSAVG: 63450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63450 0 0 0 0 0 0 0 0 0 ENERGY: 63450 224.9861 726.1760 288.1523 37.1099 -22805.7441 1573.2294 2.2696 0.0000 4420.5925 -15533.2284 318.6340 -15514.2183 -15514.9776 315.8403 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 TIMING: 63500 CPU: 9004.44, 0.142148/step Wall: 9014.75, 0.142127/step, 17.2329 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 63500 233.3931 720.6059 287.4790 37.1623 -22745.1229 1590.6589 4.3163 0.0000 4338.6330 -15532.8743 312.7264 -15513.6021 -15515.3876 316.1162 PRESSURE: 63550 0 0 0 0 0 0 0 0 0 GPRESSURE: 63550 0 0 0 0 0 0 0 0 0 PRESSAVG: 63550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63550 0 0 0 0 0 0 0 0 0 ENERGY: 63550 244.4541 740.0337 296.0571 43.8845 -22847.0154 1592.2385 8.3747 0.0000 4389.1356 -15532.8373 316.3666 -15513.4568 -15515.8276 317.7346 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 239.4087 696.4889 308.0682 53.9749 -22918.1129 1687.6124 2.0475 0.0000 4396.8369 -15533.6754 316.9217 -15514.9130 -15514.7910 316.9959 PRESSURE: 63650 0 0 0 0 0 0 0 0 0 GPRESSURE: 63650 0 0 0 0 0 0 0 0 0 PRESSAVG: 63650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63650 0 0 0 0 0 0 0 0 0 ENERGY: 63650 231.3889 689.3192 313.7592 44.5149 -22834.7627 1682.2106 6.5696 0.0000 4332.9614 -15534.0389 312.3176 -15515.1611 -15515.1634 318.2316 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 236.6610 699.1230 304.1872 45.9775 -22852.5070 1631.4026 6.7602 0.0000 4394.9824 -15533.4132 316.7880 -15514.5661 -15514.6377 319.6515 PRESSURE: 63750 0 0 0 0 0 0 0 0 0 GPRESSURE: 63750 0 0 0 0 0 0 0 0 0 PRESSAVG: 63750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63750 0 0 0 0 0 0 0 0 0 ENERGY: 63750 236.1735 734.0961 296.0386 43.6740 -22978.6376 1650.4866 1.5710 0.0000 4481.1710 -15535.4269 323.0005 -15517.1100 -15515.6799 318.9205 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 245.2459 741.1896 292.4159 42.5330 -23014.4853 1801.1805 5.7165 0.0000 4353.4267 -15532.7771 313.7927 -15513.4390 -15515.4317 320.2266 PRESSURE: 63850 0 0 0 0 0 0 0 0 0 GPRESSURE: 63850 0 0 0 0 0 0 0 0 0 PRESSAVG: 63850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63850 0 0 0 0 0 0 0 0 0 ENERGY: 63850 223.6734 711.2812 297.2839 44.6178 -22738.1146 1584.6720 5.4080 0.0000 4335.8801 -15535.2982 312.5280 -15517.0830 -15514.6346 315.6232 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 239.6595 697.0118 306.7230 43.7783 -22823.4763 1592.1545 2.6667 0.0000 4408.0453 -15533.4372 317.7296 -15514.6252 -15514.9183 316.0200 PRESSURE: 63950 0 0 0 0 0 0 0 0 0 GPRESSURE: 63950 0 0 0 0 0 0 0 0 0 PRESSAVG: 63950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63950 0 0 0 0 0 0 0 0 0 ENERGY: 63950 217.6495 732.3016 304.6249 48.3456 -22771.8470 1530.6359 1.7410 0.0000 4402.8822 -15533.6663 317.3575 -15514.8476 -15515.3136 317.2216 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 9076.15, 0.143412/step Wall: 9086.45, 0.143392/step, 17.3664 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 64000 232.7330 740.9519 306.6718 49.1417 -22757.8059 1524.6440 2.9147 0.0000 4368.7877 -15531.9612 314.8999 -15512.7072 -15514.9675 314.8068 PRESSURE: 64050 0 0 0 0 0 0 0 0 0 GPRESSURE: 64050 0 0 0 0 0 0 0 0 0 PRESSAVG: 64050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64050 0 0 0 0 0 0 0 0 0 ENERGY: 64050 244.2428 712.0712 313.6101 51.5060 -22748.0864 1559.2365 1.5258 0.0000 4332.9948 -15532.8992 312.3200 -15514.2462 -15514.9929 315.5532 PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 243.6042 755.6676 298.7372 44.0793 -22734.4856 1505.1282 3.3206 0.0000 4350.8694 -15533.0792 313.6084 -15514.5340 -15515.0944 313.8766 PRESSURE: 64150 0 0 0 0 0 0 0 0 0 GPRESSURE: 64150 0 0 0 0 0 0 0 0 0 PRESSAVG: 64150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64150 0 0 0 0 0 0 0 0 0 ENERGY: 64150 249.1258 701.9786 311.9430 42.5748 -22875.3867 1656.8963 6.0858 0.0000 4371.5240 -15535.2584 315.0972 -15517.2364 -15515.6742 313.7960 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 237.9221 689.2161 291.7382 44.9501 -22882.6395 1627.5362 4.9199 0.0000 4451.6590 -15534.6979 320.8733 -15516.4847 -15515.6135 313.1921 PRESSURE: 64250 0 0 0 0 0 0 0 0 0 GPRESSURE: 64250 0 0 0 0 0 0 0 0 0 PRESSAVG: 64250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64250 0 0 0 0 0 0 0 0 0 ENERGY: 64250 223.4218 720.8259 295.3098 42.5295 -22915.5068 1678.5465 5.4255 0.0000 4415.4069 -15534.0410 318.2602 -15515.5359 -15515.2826 316.8636 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 229.8205 701.8887 291.7674 51.3432 -22712.8421 1514.4667 4.3710 0.0000 4384.5381 -15534.6466 316.0352 -15516.1289 -15515.5180 317.2296 PRESSURE: 64350 0 0 0 0 0 0 0 0 0 GPRESSURE: 64350 0 0 0 0 0 0 0 0 0 PRESSAVG: 64350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64350 0 0 0 0 0 0 0 0 0 ENERGY: 64350 253.0753 712.0506 295.7772 34.7969 -22653.5633 1514.7167 1.2650 0.0000 4308.2796 -15533.6020 310.5386 -15514.9500 -15515.3722 310.2196 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 241.5255 718.1446 288.8277 43.6969 -22754.7411 1598.5427 2.1498 0.0000 4328.6657 -15533.1882 312.0080 -15514.3350 -15514.9940 312.6271 PRESSURE: 64450 0 0 0 0 0 0 0 0 0 GPRESSURE: 64450 0 0 0 0 0 0 0 0 0 PRESSAVG: 64450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64450 0 0 0 0 0 0 0 0 0 ENERGY: 64450 251.3064 698.6992 288.1746 45.0343 -22775.2357 1559.0111 5.0853 0.0000 4392.3225 -15535.6021 316.5963 -15517.5599 -15515.5227 314.6820 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 TIMING: 64500 CPU: 9147.45, 0.142612/step Wall: 9158.07, 0.143257/step, 17.3301 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 64500 238.3750 703.6117 296.1505 33.3395 -22748.9177 1598.8700 6.5205 0.0000 4336.8187 -15535.2317 312.5956 -15517.2437 -15515.2241 313.5450 PRESSURE: 64550 0 0 0 0 0 0 0 0 0 GPRESSURE: 64550 0 0 0 0 0 0 0 0 0 PRESSAVG: 64550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64550 0 0 0 0 0 0 0 0 0 ENERGY: 64550 239.0569 747.7743 316.5261 42.0095 -22864.3647 1653.8390 2.6943 0.0000 4331.1887 -15531.2759 312.1898 -15511.8260 -15514.8705 313.6475 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 230.2382 705.6378 295.9405 48.4103 -22865.1093 1668.1494 3.5476 0.0000 4378.5708 -15534.6147 315.6051 -15516.1734 -15515.2473 313.9061 PRESSURE: 64650 0 0 0 0 0 0 0 0 0 GPRESSURE: 64650 0 0 0 0 0 0 0 0 0 PRESSAVG: 64650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64650 0 0 0 0 0 0 0 0 0 ENERGY: 64650 235.1104 714.3544 295.7067 48.0173 -22793.6637 1595.6295 6.8727 0.0000 4364.9671 -15533.0056 314.6246 -15514.1113 -15515.3707 313.7676 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 242.4141 713.2355 301.8415 46.8471 -22831.8889 1641.3733 5.2227 0.0000 4346.8618 -15534.0931 313.3195 -15515.3841 -15515.6244 315.9413 PRESSURE: 64750 0 0 0 0 0 0 0 0 0 GPRESSURE: 64750 0 0 0 0 0 0 0 0 0 PRESSAVG: 64750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64750 0 0 0 0 0 0 0 0 0 ENERGY: 64750 231.5292 741.8354 311.1811 47.2003 -22854.6778 1664.8041 4.2089 0.0000 4320.7590 -15533.1598 311.4381 -15513.9660 -15515.3619 312.2082 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 235.1265 703.6237 294.3873 38.7779 -22851.3546 1657.0094 5.1387 0.0000 4382.3921 -15534.8990 315.8805 -15516.1642 -15515.2673 315.5592 PRESSURE: 64850 0 0 0 0 0 0 0 0 0 GPRESSURE: 64850 0 0 0 0 0 0 0 0 0 PRESSAVG: 64850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64850 0 0 0 0 0 0 0 0 0 ENERGY: 64850 241.8530 744.7846 286.1731 48.3105 -22917.9121 1638.3568 6.3219 0.0000 4418.2684 -15533.8438 318.4665 -15514.6783 -15515.6191 316.2942 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 235.3481 733.7167 304.9626 43.6663 -22782.2201 1576.7952 4.9093 0.0000 4349.1896 -15533.6322 313.4873 -15514.5203 -15515.3217 312.9616 PRESSURE: 64950 0 0 0 0 0 0 0 0 0 GPRESSURE: 64950 0 0 0 0 0 0 0 0 0 PRESSAVG: 64950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64950 0 0 0 0 0 0 0 0 0 ENERGY: 64950 249.5526 718.6374 290.5871 45.4644 -22798.2853 1629.7994 2.5933 0.0000 4327.9483 -15533.7028 311.9563 -15514.6951 -15515.0253 314.4879 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 9219.17, 0.143424/step Wall: 9229.79, 0.143439/step, 17.3322 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 65000 254.0064 715.2510 311.6054 46.0420 -22843.0000 1649.2926 2.5649 0.0000 4330.8242 -15533.4136 312.1636 -15514.3431 -15515.2212 315.3404 PRESSURE: 65050 0 0 0 0 0 0 0 0 0 GPRESSURE: 65050 0 0 0 0 0 0 0 0 0 PRESSAVG: 65050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65050 0 0 0 0 0 0 0 0 0 ENERGY: 65050 242.4246 724.2101 303.9434 37.0491 -22790.4069 1557.3715 4.8334 0.0000 4386.0775 -15534.4974 316.1462 -15515.8960 -15514.8559 314.5100 PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 212.5362 733.7113 306.4355 32.8162 -22721.7383 1490.8621 3.5615 0.0000 4408.1852 -15533.6304 317.7397 -15514.5658 -15515.5786 315.0935 PRESSURE: 65150 0 0 0 0 0 0 0 0 0 GPRESSURE: 65150 0 0 0 0 0 0 0 0 0 PRESSAVG: 65150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65150 0 0 0 0 0 0 0 0 0 ENERGY: 65150 226.0821 742.4765 306.5371 45.7634 -22795.9194 1546.7031 2.8204 0.0000 4390.9735 -15534.5634 316.4991 -15516.4418 -15514.7810 313.3629 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 250.4813 699.9583 312.1313 46.7748 -22733.7183 1546.4667 5.4832 0.0000 4338.8818 -15533.5409 312.7443 -15514.9534 -15515.4024 314.1378 PRESSURE: 65250 0 0 0 0 0 0 0 0 0 GPRESSURE: 65250 0 0 0 0 0 0 0 0 0 PRESSAVG: 65250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65250 0 0 0 0 0 0 0 0 0 ENERGY: 65250 236.7099 706.2514 296.8316 38.4032 -22688.2942 1521.0190 8.1248 0.0000 4346.1750 -15534.7792 313.2700 -15516.5045 -15515.2829 311.9516 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 223.1361 732.9497 307.6198 48.5781 -22780.3408 1612.8565 6.9073 0.0000 4314.3691 -15533.9242 310.9775 -15515.1625 -15515.3411 312.2511 PRESSURE: 65350 0 0 0 0 0 0 0 0 0 GPRESSURE: 65350 0 0 0 0 0 0 0 0 0 PRESSAVG: 65350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65350 0 0 0 0 0 0 0 0 0 ENERGY: 65350 259.3494 713.0783 308.1905 46.7051 -22939.7915 1701.0523 5.7775 0.0000 4371.8194 -15533.8189 315.1185 -15515.0446 -15514.8356 316.2637 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 236.5179 694.7834 317.0162 42.2286 -22855.0921 1570.4428 1.7112 0.0000 4458.0432 -15534.3488 321.3334 -15515.5569 -15515.4402 318.3883 PRESSURE: 65450 0 0 0 0 0 0 0 0 0 GPRESSURE: 65450 0 0 0 0 0 0 0 0 0 PRESSAVG: 65450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65450 0 0 0 0 0 0 0 0 0 ENERGY: 65450 256.7368 705.2151 326.3074 44.5202 -22721.7603 1561.0821 4.4956 0.0000 4290.9683 -15532.4349 309.2908 -15513.0798 -15515.0565 314.3609 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 TIMING: 65500 CPU: 9290.58, 0.142836/step Wall: 9301.2, 0.142817/step, 17.2372 hours remaining, 22628 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 65500 233.0105 693.8586 319.0141 45.6109 -22769.3701 1569.6861 5.7041 0.0000 4367.4656 -15535.0202 314.8046 -15516.6595 -15515.0158 314.0684 PRESSURE: 65550 0 0 0 0 0 0 0 0 0 GPRESSURE: 65550 0 0 0 0 0 0 0 0 0 PRESSAVG: 65550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65550 0 0 0 0 0 0 0 0 0 ENERGY: 65550 251.3858 694.4942 309.9922 43.8266 -22966.7682 1754.7504 4.0710 0.0000 4374.2394 -15534.0086 315.2929 -15515.0841 -15515.4976 315.0047 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 243.2725 730.9347 304.4572 41.5870 -22925.2229 1693.7906 3.7679 0.0000 4373.6363 -15533.7766 315.2494 -15515.0240 -15514.9794 317.9942 PRESSURE: 65650 0 0 0 0 0 0 0 0 0 GPRESSURE: 65650 0 0 0 0 0 0 0 0 0 PRESSAVG: 65650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65650 0 0 0 0 0 0 0 0 0 ENERGY: 65650 254.9939 711.3935 304.8485 49.1674 -22903.2140 1681.1207 2.5527 0.0000 4365.0819 -15534.0552 314.6328 -15515.3867 -15515.0939 317.3616 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 223.8573 711.3738 316.7862 35.2904 -22625.2182 1506.9636 2.9781 0.0000 4295.0531 -15532.9157 309.5852 -15513.8948 -15514.9744 313.8069 PRESSURE: 65750 0 0 0 0 0 0 0 0 0 GPRESSURE: 65750 0 0 0 0 0 0 0 0 0 PRESSAVG: 65750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65750 0 0 0 0 0 0 0 0 0 ENERGY: 65750 250.8767 738.5882 304.6136 53.0145 -22773.8230 1604.4407 2.3459 0.0000 4287.7535 -15532.1899 309.0590 -15512.9414 -15514.9674 314.8775 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 251.3335 697.9539 306.6666 40.9457 -22856.3416 1570.2922 3.0835 0.0000 4453.2027 -15532.8636 320.9845 -15513.5576 -15515.4755 315.6936 PRESSURE: 65850 0 0 0 0 0 0 0 0 0 GPRESSURE: 65850 0 0 0 0 0 0 0 0 0 PRESSAVG: 65850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65850 0 0 0 0 0 0 0 0 0 ENERGY: 65850 243.9824 739.1541 304.7332 35.6797 -22946.1533 1646.0638 1.3598 0.0000 4441.2474 -15533.9329 320.1228 -15514.8368 -15515.7605 317.7530 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 240.1007 737.6037 293.9955 45.7394 -22771.4759 1529.1501 1.9755 0.0000 4388.2385 -15534.6725 316.3019 -15516.0932 -15515.1443 317.5052 PRESSURE: 65950 0 0 0 0 0 0 0 0 0 GPRESSURE: 65950 0 0 0 0 0 0 0 0 0 PRESSAVG: 65950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65950 0 0 0 0 0 0 0 0 0 ENERGY: 65950 237.4760 697.7517 305.1343 47.2563 -22825.5396 1570.9850 2.0840 0.0000 4431.1365 -15533.7158 319.3940 -15514.7254 -15515.8579 315.9257 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 9362.13, 0.143096/step Wall: 9372.74, 0.143077/step, 17.2487 hours remaining, 22668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 66000 240.1288 732.6121 311.4642 40.8552 -22757.0635 1617.8733 3.6310 0.0000 4278.1655 -15532.3333 308.3679 -15513.1647 -15515.0892 314.3103 PRESSURE: 66050 0 0 0 0 0 0 0 0 0 GPRESSURE: 66050 0 0 0 0 0 0 0 0 0 PRESSAVG: 66050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66050 0 0 0 0 0 0 0 0 0 ENERGY: 66050 250.4942 705.3497 306.6142 37.6982 -22905.1941 1650.4572 2.0376 0.0000 4416.2966 -15536.2463 318.3244 -15517.8472 -15516.1916 313.9188 PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 236.5570 709.4842 308.0915 40.5634 -22728.2895 1558.3150 4.4254 0.0000 4337.4240 -15533.4291 312.6393 -15514.5499 -15514.7929 316.5703 PRESSURE: 66150 0 0 0 0 0 0 0 0 0 GPRESSURE: 66150 0 0 0 0 0 0 0 0 0 PRESSAVG: 66150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66150 0 0 0 0 0 0 0 0 0 ENERGY: 66150 212.9767 700.2987 300.3323 37.0847 -22881.7243 1628.0056 1.9072 0.0000 4464.3792 -15536.7399 321.7901 -15518.7194 -15515.7431 315.0097 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 247.8611 733.2568 329.0785 41.9813 -22834.9753 1633.5196 3.3219 0.0000 4313.1142 -15532.8419 310.8870 -15513.4220 -15515.4818 316.8830 PRESSURE: 66250 0 0 0 0 0 0 0 0 0 GPRESSURE: 66250 0 0 0 0 0 0 0 0 0 PRESSAVG: 66250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66250 0 0 0 0 0 0 0 0 0 ENERGY: 66250 241.3672 723.9619 306.0102 41.6567 -22875.4119 1635.5621 2.5677 0.0000 4390.9447 -15533.3412 316.4970 -15514.1923 -15515.4305 316.9379 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 231.1549 692.3636 304.1132 48.0788 -22845.7710 1583.1736 3.1608 0.0000 4448.2561 -15535.4700 320.6280 -15517.0235 -15515.4138 316.6468 PRESSURE: 66350 0 0 0 0 0 0 0 0 0 GPRESSURE: 66350 0 0 0 0 0 0 0 0 0 PRESSAVG: 66350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66350 0 0 0 0 0 0 0 0 0 ENERGY: 66350 235.3583 719.6374 306.1413 44.7261 -22911.6460 1655.7068 6.6485 0.0000 4408.6746 -15534.7530 317.7750 -15516.1002 -15515.3475 317.6725 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 244.3510 723.0043 299.6622 41.1766 -22672.3437 1529.7076 3.7212 0.0000 4298.5181 -15532.2028 309.8349 -15512.9243 -15515.0120 315.0742 PRESSURE: 66450 0 0 0 0 0 0 0 0 0 GPRESSURE: 66450 0 0 0 0 0 0 0 0 0 PRESSAVG: 66450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66450 0 0 0 0 0 0 0 0 0 ENERGY: 66450 255.1983 729.3776 316.1931 41.9531 -22802.2647 1555.9339 4.1438 0.0000 4365.2827 -15534.1823 314.6473 -15515.1663 -15515.5318 315.1576 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 TIMING: 66500 CPU: 9433.41, 0.142562/step Wall: 9444.35, 0.143217/step, 17.2457 hours remaining, 22668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 66500 230.2126 677.3382 288.8311 47.2996 -22811.0021 1654.6666 4.0406 0.0000 4372.5046 -15536.1088 315.1679 -15517.8794 -15515.4886 314.3529 PRESSURE: 66550 0 0 0 0 0 0 0 0 0 GPRESSURE: 66550 0 0 0 0 0 0 0 0 0 PRESSAVG: 66550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66550 0 0 0 0 0 0 0 0 0 ENERGY: 66550 235.4929 706.3574 319.7079 44.1052 -22767.2774 1556.3480 2.9784 0.0000 4367.8549 -15534.4327 314.8327 -15515.7242 -15514.9896 316.2059 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 255.7884 689.4926 305.4216 43.9748 -22869.0197 1680.9666 1.9454 0.0000 4358.5775 -15532.8528 314.1640 -15513.6704 -15514.9911 315.4623 PRESSURE: 66650 0 0 0 0 0 0 0 0 0 GPRESSURE: 66650 0 0 0 0 0 0 0 0 0 PRESSAVG: 66650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66650 0 0 0 0 0 0 0 0 0 ENERGY: 66650 225.6702 705.8349 299.3221 41.8166 -22798.6182 1639.1221 0.2384 0.0000 4352.7839 -15533.8300 313.7464 -15515.2046 -15514.8931 315.7995 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 246.3618 726.0928 285.6656 39.7017 -22978.6556 1723.3144 5.6280 0.0000 4418.2376 -15533.6538 318.4643 -15514.7684 -15515.2437 318.1762 PRESSURE: 66750 0 0 0 0 0 0 0 0 0 GPRESSURE: 66750 0 0 0 0 0 0 0 0 0 PRESSAVG: 66750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66750 0 0 0 0 0 0 0 0 0 ENERGY: 66750 241.8171 739.0841 303.5363 44.0685 -22880.5479 1602.3974 6.7501 0.0000 4409.6977 -15533.1967 317.8487 -15514.3944 -15515.2416 318.7467 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 232.5331 687.7948 292.1477 36.4225 -22788.8603 1543.9215 4.8012 0.0000 4455.3429 -15535.8967 321.1388 -15517.8855 -15515.5608 315.7040 PRESSURE: 66850 0 0 0 0 0 0 0 0 0 GPRESSURE: 66850 0 0 0 0 0 0 0 0 0 PRESSAVG: 66850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66850 0 0 0 0 0 0 0 0 0 ENERGY: 66850 237.4196 701.1587 289.3639 48.5859 -22921.8298 1692.2675 7.7024 0.0000 4410.3401 -15534.9918 317.8950 -15516.7011 -15515.5046 316.8517 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 250.8835 703.5414 304.3234 46.7850 -22773.8555 1638.3504 3.2980 0.0000 4293.8552 -15532.8187 309.4989 -15514.1048 -15514.7479 313.6843 PRESSURE: 66950 0 0 0 0 0 0 0 0 0 GPRESSURE: 66950 0 0 0 0 0 0 0 0 0 PRESSAVG: 66950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66950 0 0 0 0 0 0 0 0 0 ENERGY: 66950 247.1620 728.1435 292.4301 43.1860 -22862.3426 1634.0493 1.4843 0.0000 4382.1380 -15533.7495 315.8622 -15515.1561 -15515.4037 314.9970 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 9505.08, 0.143326/step Wall: 9516, 0.143306/step, 17.2365 hours remaining, 22668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 67000 237.6289 726.4942 304.9223 46.0929 -22854.8495 1664.6141 2.2987 0.0000 4339.6165 -15533.1819 312.7973 -15514.5680 -15515.0455 315.2692 PRESSURE: 67050 0 0 0 0 0 0 0 0 0 GPRESSURE: 67050 0 0 0 0 0 0 0 0 0 PRESSAVG: 67050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67050 0 0 0 0 0 0 0 0 0 ENERGY: 67050 246.7135 714.7926 315.9694 46.8989 -22832.7880 1609.0731 2.9332 0.0000 4361.9165 -15534.4909 314.4047 -15516.4461 -15515.4052 314.5970 PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 265.4699 695.9508 304.9282 41.3185 -22707.1417 1550.6997 6.2533 0.0000 4310.4686 -15532.0525 310.6963 -15513.4288 -15514.8619 314.0359 PRESSURE: 67150 0 0 0 0 0 0 0 0 0 GPRESSURE: 67150 0 0 0 0 0 0 0 0 0 PRESSAVG: 67150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67150 0 0 0 0 0 0 0 0 0 ENERGY: 67150 227.1952 695.4612 305.5018 45.2671 -22663.4774 1497.3629 2.2583 0.0000 4355.6359 -15534.7951 313.9520 -15516.8599 -15515.4384 314.8320 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 235.1010 708.8912 291.2856 46.2125 -22846.6378 1628.9510 6.4788 0.0000 4395.4939 -15534.2237 316.8249 -15516.1307 -15515.3243 312.9584 PRESSURE: 67250 0 0 0 0 0 0 0 0 0 GPRESSURE: 67250 0 0 0 0 0 0 0 0 0 PRESSAVG: 67250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67250 0 0 0 0 0 0 0 0 0 ENERGY: 67250 228.3827 688.2954 301.8935 53.8525 -22709.2624 1553.3281 4.9188 0.0000 4344.8714 -15533.7199 313.1761 -15515.5215 -15515.4599 313.5937 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 246.1527 706.2205 302.3318 43.6968 -22888.7430 1662.6445 3.6067 0.0000 4389.2760 -15534.8141 316.3767 -15516.7630 -15515.2955 315.2946 PRESSURE: 67350 0 0 0 0 0 0 0 0 0 GPRESSURE: 67350 0 0 0 0 0 0 0 0 0 PRESSAVG: 67350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67350 0 0 0 0 0 0 0 0 0 ENERGY: 67350 256.9628 712.2307 320.3450 49.0563 -22806.4756 1638.0891 1.5505 0.0000 4294.4797 -15533.7616 309.5439 -15515.6066 -15515.2073 314.1851 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 243.2608 713.7035 304.0802 41.7878 -22713.3748 1539.1040 0.6020 0.0000 4338.6498 -15532.1869 312.7276 -15513.7649 -15515.0312 313.2377 PRESSURE: 67450 0 0 0 0 0 0 0 0 0 GPRESSURE: 67450 0 0 0 0 0 0 0 0 0 PRESSAVG: 67450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67450 0 0 0 0 0 0 0 0 0 ENERGY: 67450 218.1728 675.6261 303.2995 49.7015 -22788.5501 1639.7907 3.7512 0.0000 4364.6918 -15533.5166 314.6047 -15515.2261 -15515.6482 314.1688 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 TIMING: 67500 CPU: 9576.53, 0.142898/step Wall: 9587.44, 0.14288/step, 17.1655 hours remaining, 22668 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 67500 227.2326 679.2951 319.0580 38.0984 -22718.2643 1594.9892 4.1955 0.0000 4321.6682 -15533.7273 311.5036 -15515.5563 -15515.2142 314.7385 PRESSURE: 67550 0 0 0 0 0 0 0 0 0 GPRESSURE: 67550 0 0 0 0 0 0 0 0 0 PRESSAVG: 67550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67550 0 0 0 0 0 0 0 0 0 ENERGY: 67550 246.9841 693.7013 299.7734 39.2203 -22779.2993 1561.7126 6.8437 0.0000 4397.2077 -15533.8561 316.9484 -15515.5892 -15515.3519 313.2743 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 223.3245 708.9466 305.1780 38.0492 -22669.9242 1463.6054 5.8627 0.0000 4390.4903 -15534.4676 316.4643 -15516.3460 -15515.7284 312.9242 PRESSURE: 67650 0 0 0 0 0 0 0 0 0 GPRESSURE: 67650 0 0 0 0 0 0 0 0 0 PRESSAVG: 67650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67650 0 0 0 0 0 0 0 0 0 ENERGY: 67650 229.6099 678.7125 310.7577 45.3725 -22764.5656 1596.1370 2.5821 0.0000 4367.1055 -15534.2883 314.7787 -15516.1310 -15515.6307 312.5938 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 223.7405 691.5464 300.8009 46.5067 -22744.4940 1551.2672 2.6213 0.0000 4394.1553 -15533.8556 316.7284 -15515.9251 -15515.0496 315.7656 PRESSURE: 67750 0 0 0 0 0 0 0 0 0 GPRESSURE: 67750 0 0 0 0 0 0 0 0 0 PRESSAVG: 67750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67750 0 0 0 0 0 0 0 0 0 ENERGY: 67750 231.7760 664.0887 292.4023 46.8679 -22679.9574 1593.9034 2.2743 0.0000 4314.7953 -15533.8494 311.0082 -15515.9815 -15515.0186 314.5597 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 220.9655 696.2044 298.4604 39.2272 -22774.4386 1690.5370 1.9072 0.0000 4293.2856 -15533.8512 309.4578 -15515.7611 -15515.8475 312.0115 PRESSURE: 67850 0 0 0 0 0 0 0 0 0 GPRESSURE: 67850 0 0 0 0 0 0 0 0 0 PRESSAVG: 67850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67850 0 0 0 0 0 0 0 0 0 ENERGY: 67850 245.0049 706.4105 279.2025 40.2702 -22716.0546 1571.7223 3.8687 0.0000 4336.1392 -15533.4364 312.5467 -15515.3998 -15515.5957 311.3366 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 245.7570 687.5679 316.8976 33.0859 -22661.7666 1568.9401 4.6086 0.0000 4271.5050 -15533.4044 307.8879 -15515.2515 -15516.0332 310.1833 PRESSURE: 67950 0 0 0 0 0 0 0 0 0 GPRESSURE: 67950 0 0 0 0 0 0 0 0 0 PRESSAVG: 67950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67950 0 0 0 0 0 0 0 0 0 ENERGY: 67950 225.4744 687.3726 297.9971 41.9881 -22720.4916 1582.0168 2.2342 0.0000 4349.3308 -15534.0777 313.4975 -15516.1676 -15515.4557 312.9060 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 9647.81, 0.142568/step Wall: 9658.72, 0.142547/step, 17.1056 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 68000 248.8296 718.3960 283.8247 41.0949 -22663.7261 1572.3491 5.9828 0.0000 4260.7665 -15532.4825 307.1138 -15513.9666 -15515.0960 312.0477 PRESSURE: 68050 0 0 0 0 0 0 0 0 0 GPRESSURE: 68050 0 0 0 0 0 0 0 0 0 PRESSAVG: 68050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68050 0 0 0 0 0 0 0 0 0 ENERGY: 68050 240.9463 692.8294 299.0096 43.3424 -22728.0904 1531.5228 2.8931 0.0000 4384.2297 -15533.3172 316.0130 -15515.0272 -15515.2857 312.3456 PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 224.8424 687.2259 290.6499 41.5056 -22848.5925 1676.5183 6.7564 0.0000 4386.9248 -15534.1692 316.2073 -15515.7909 -15515.8426 314.4060 PRESSURE: 68150 0 0 0 0 0 0 0 0 0 GPRESSURE: 68150 0 0 0 0 0 0 0 0 0 PRESSAVG: 68150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68150 0 0 0 0 0 0 0 0 0 ENERGY: 68150 268.8260 679.9286 298.3576 43.0735 -22814.1937 1608.7527 4.7327 0.0000 4378.1592 -15532.3635 315.5754 -15513.6051 -15515.0770 317.5568 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 242.7005 703.1376 283.5159 45.5441 -22892.5092 1651.0743 3.3379 0.0000 4429.4237 -15533.7752 319.2706 -15515.3651 -15515.4819 318.9436 PRESSURE: 68250 0 0 0 0 0 0 0 0 0 GPRESSURE: 68250 0 0 0 0 0 0 0 0 0 PRESSAVG: 68250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68250 0 0 0 0 0 0 0 0 0 ENERGY: 68250 263.4776 709.0974 281.0045 41.4510 -22909.4328 1645.0818 2.5008 0.0000 4433.0121 -15533.8075 319.5292 -15515.3797 -15515.4498 318.1583 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 234.5785 686.3373 297.6619 48.0514 -22759.2812 1602.8517 3.7738 0.0000 4351.6416 -15534.3849 313.6641 -15516.3797 -15515.1225 314.1856 PRESSURE: 68350 0 0 0 0 0 0 0 0 0 GPRESSURE: 68350 0 0 0 0 0 0 0 0 0 PRESSAVG: 68350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68350 0 0 0 0 0 0 0 0 0 ENERGY: 68350 243.1631 705.8394 304.7507 45.4102 -22671.4072 1533.5277 7.8195 0.0000 4298.0707 -15532.8259 309.8027 -15514.1741 -15515.4099 312.3273 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 238.1376 710.9129 297.9903 39.3335 -22597.3875 1450.7179 3.3766 0.0000 4322.8282 -15534.0905 311.5872 -15515.7431 -15515.6277 313.0426 PRESSURE: 68450 0 0 0 0 0 0 0 0 0 GPRESSURE: 68450 0 0 0 0 0 0 0 0 0 PRESSAVG: 68450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68450 0 0 0 0 0 0 0 0 0 ENERGY: 68450 246.7804 683.5777 289.1932 31.3734 -22931.8478 1716.5227 6.5453 0.0000 4423.7224 -15534.1328 318.8596 -15515.6717 -15515.4504 313.8252 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 TIMING: 68500 CPU: 9719.45, 0.143276/step Wall: 9730.67, 0.143916/step, 17.25 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 68500 246.5061 712.3835 295.2464 39.1271 -22831.1553 1695.0861 5.5838 0.0000 4305.2561 -15531.9663 310.3206 -15512.9411 -15515.0090 314.9078 PRESSURE: 68550 0 0 0 0 0 0 0 0 0 GPRESSURE: 68550 0 0 0 0 0 0 0 0 0 PRESSAVG: 68550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68550 0 0 0 0 0 0 0 0 0 ENERGY: 68550 246.5488 718.7676 283.0116 37.6948 -22789.8317 1538.6014 3.1674 0.0000 4428.9804 -15533.0596 319.2386 -15514.4087 -15515.2637 315.4528 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 237.8810 705.9698 285.9050 39.1322 -22633.4682 1506.9996 8.7140 0.0000 4315.4691 -15533.3976 311.0568 -15515.0568 -15514.9006 313.3492 PRESSURE: 68650 0 0 0 0 0 0 0 0 0 GPRESSURE: 68650 0 0 0 0 0 0 0 0 0 PRESSAVG: 68650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68650 0 0 0 0 0 0 0 0 0 ENERGY: 68650 233.9347 682.4828 285.5849 44.1128 -22703.4206 1516.3425 6.0577 0.0000 4400.7818 -15534.1234 317.2061 -15515.8648 -15515.6983 312.8910 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 226.1671 683.4726 288.4558 40.6003 -22817.2284 1666.3442 4.9648 0.0000 4372.6843 -15534.5392 315.1808 -15516.4805 -15515.5506 313.3717 PRESSURE: 68750 0 0 0 0 0 0 0 0 0 GPRESSURE: 68750 0 0 0 0 0 0 0 0 0 PRESSAVG: 68750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68750 0 0 0 0 0 0 0 0 0 ENERGY: 68750 239.0998 666.3188 284.5496 42.0779 -22730.5174 1602.7869 4.8845 0.0000 4356.8498 -15533.9501 314.0395 -15515.7465 -15515.0250 312.6091 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 222.2662 739.5845 296.0454 41.2836 -22748.3720 1631.6385 4.4018 0.0000 4280.2951 -15532.8570 308.5214 -15514.3553 -15515.1854 312.6469 PRESSURE: 68850 0 0 0 0 0 0 0 0 0 GPRESSURE: 68850 0 0 0 0 0 0 0 0 0 PRESSAVG: 68850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68850 0 0 0 0 0 0 0 0 0 ENERGY: 68850 234.1617 685.8444 294.9548 40.5949 -22650.9127 1491.7430 6.7337 0.0000 4362.1824 -15534.6978 314.4238 -15516.7203 -15515.2451 314.1087 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 233.4456 712.9245 292.2595 38.9630 -22850.9507 1683.0586 1.1633 0.0000 4355.9565 -15533.1798 313.9751 -15514.6232 -15515.4136 315.3990 PRESSURE: 68950 0 0 0 0 0 0 0 0 0 GPRESSURE: 68950 0 0 0 0 0 0 0 0 0 PRESSAVG: 68950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68950 0 0 0 0 0 0 0 0 0 ENERGY: 68950 245.0811 717.1597 282.8133 42.1960 -22787.2154 1586.1827 3.7541 0.0000 4377.5274 -15532.5011 315.5299 -15513.7934 -15515.1048 316.1177 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 9790.76, 0.14262/step Wall: 9801.97, 0.1426/step, 17.0723 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 69000 236.3140 671.8795 295.1885 39.0951 -22809.3412 1618.7824 3.4331 0.0000 4410.2863 -15534.3623 317.8911 -15516.1007 -15515.4191 317.0743 PRESSURE: 69050 0 0 0 0 0 0 0 0 0 GPRESSURE: 69050 0 0 0 0 0 0 0 0 0 PRESSAVG: 69050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69050 0 0 0 0 0 0 0 0 0 ENERGY: 69050 249.7651 687.0537 293.6913 41.7537 -22829.8596 1581.5935 2.4606 0.0000 4439.5419 -15533.9997 319.9999 -15515.7554 -15515.1028 317.6228 PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 246.6896 667.3017 287.9008 43.5749 -22896.2377 1713.3919 5.4138 0.0000 4397.7208 -15534.2442 316.9854 -15515.9998 -15515.5812 315.6624 PRESSURE: 69150 0 0 0 0 0 0 0 0 0 GPRESSURE: 69150 0 0 0 0 0 0 0 0 0 PRESSAVG: 69150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69150 0 0 0 0 0 0 0 0 0 ENERGY: 69150 228.6583 729.5970 280.3139 46.6663 -22706.4723 1573.3888 10.0509 0.0000 4306.1638 -15531.6334 310.3860 -15512.8430 -15514.9808 315.0052 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 232.4418 697.9628 271.1779 35.0383 -22703.8634 1582.1780 3.1339 0.0000 4348.1864 -15533.7444 313.4150 -15515.7723 -15515.3023 315.8315 PRESSURE: 69250 0 0 0 0 0 0 0 0 0 GPRESSURE: 69250 0 0 0 0 0 0 0 0 0 PRESSAVG: 69250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69250 0 0 0 0 0 0 0 0 0 ENERGY: 69250 216.9989 735.0456 290.9147 45.5743 -22780.4137 1601.1811 3.1144 0.0000 4354.3634 -15533.2213 313.8602 -15515.1002 -15515.1378 314.6566 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 225.2829 699.1680 304.5297 35.8130 -22710.6674 1575.9129 4.0252 0.0000 4332.3805 -15533.5552 312.2757 -15515.6810 -15514.8412 315.5147 PRESSURE: 69350 0 0 0 0 0 0 0 0 0 GPRESSURE: 69350 0 0 0 0 0 0 0 0 0 PRESSAVG: 69350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69350 0 0 0 0 0 0 0 0 0 ENERGY: 69350 236.9586 726.9762 301.4261 44.4046 -22731.0646 1580.7460 5.0950 0.0000 4303.5997 -15531.8583 310.2012 -15513.4367 -15515.2298 312.8625 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 248.0010 719.9883 298.9717 40.1487 -22825.3215 1585.0064 6.1541 0.0000 4394.5884 -15532.4629 316.7597 -15514.0507 -15515.5992 315.8642 PRESSURE: 69450 0 0 0 0 0 0 0 0 0 GPRESSURE: 69450 0 0 0 0 0 0 0 0 0 PRESSAVG: 69450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69450 0 0 0 0 0 0 0 0 0 ENERGY: 69450 222.2749 749.2564 295.5344 43.3727 -22775.6531 1553.6794 5.3866 0.0000 4372.6050 -15533.5437 315.1751 -15515.4883 -15515.3421 316.8257 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 TIMING: 69500 CPU: 9861.91, 0.142296/step Wall: 9873.11, 0.142275/step, 17.0137 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 69500 238.0276 725.6607 296.8662 45.2236 -22768.5521 1589.9161 5.5736 0.0000 4334.2118 -15533.0725 312.4077 -15515.0138 -15515.1023 314.4541 PRESSURE: 69550 0 0 0 0 0 0 0 0 0 GPRESSURE: 69550 0 0 0 0 0 0 0 0 0 PRESSAVG: 69550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69550 0 0 0 0 0 0 0 0 0 ENERGY: 69550 224.5221 699.5337 306.1694 42.7316 -22932.8445 1772.4045 4.2281 0.0000 4349.1303 -15534.1247 313.4830 -15516.1698 -15515.7152 314.6658 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 244.2673 689.2961 294.2647 41.0763 -22784.6496 1629.2721 2.5109 0.0000 4351.2958 -15532.6665 313.6391 -15514.3548 -15515.5616 312.6789 PRESSURE: 69650 0 0 0 0 0 0 0 0 0 GPRESSURE: 69650 0 0 0 0 0 0 0 0 0 PRESSAVG: 69650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69650 0 0 0 0 0 0 0 0 0 ENERGY: 69650 237.8311 722.8678 298.0069 42.1120 -22724.0550 1577.5904 8.1015 0.0000 4305.3859 -15532.1593 310.3300 -15513.8850 -15515.2978 311.7001 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 244.1549 710.1094 296.6574 45.8648 -22829.6928 1628.2427 6.3073 0.0000 4365.1836 -15533.1727 314.6402 -15515.1812 -15515.5525 313.9246 PRESSURE: 69750 0 0 0 0 0 0 0 0 0 GPRESSURE: 69750 0 0 0 0 0 0 0 0 0 PRESSAVG: 69750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69750 0 0 0 0 0 0 0 0 0 ENERGY: 69750 231.4800 689.1244 281.0751 38.3730 -22888.8084 1662.6445 5.9805 0.0000 4444.8555 -15535.2756 320.3829 -15517.7788 -15515.4350 317.5063 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 231.9389 673.6769 284.4888 44.2418 -22686.2246 1570.5234 5.3398 0.0000 4342.2028 -15533.8122 312.9837 -15515.9369 -15515.0142 317.8679 PRESSURE: 69850 0 0 0 0 0 0 0 0 0 GPRESSURE: 69850 0 0 0 0 0 0 0 0 0 PRESSAVG: 69850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69850 0 0 0 0 0 0 0 0 0 ENERGY: 69850 230.2564 654.0485 282.8617 39.6710 -22688.6127 1581.7041 5.6082 0.0000 4359.9610 -15534.5018 314.2637 -15516.7619 -15515.4727 312.9012 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 214.3165 695.6882 294.8104 32.9692 -22628.5327 1530.8884 5.0206 0.0000 4321.8331 -15533.0063 311.5155 -15514.6876 -15515.6458 310.5955 PRESSURE: 69950 0 0 0 0 0 0 0 0 0 GPRESSURE: 69950 0 0 0 0 0 0 0 0 0 PRESSAVG: 69950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69950 0 0 0 0 0 0 0 0 0 ENERGY: 69950 239.7703 681.8518 297.1996 42.7856 -22771.8135 1621.1174 7.9575 0.0000 4347.1560 -15533.9753 313.3407 -15515.8246 -15515.6669 312.2771 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 9933.12, 0.14243/step Wall: 9944.32, 0.14241/step, 17.01 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70000 233.4091 662.3440 306.8406 46.5274 -22864.7007 1676.6090 3.3903 0.0000 4400.6871 -15534.8931 317.1992 -15517.1038 -15515.2716 315.4589 PRESSURE: 70050 0 0 0 0 0 0 0 0 0 GPRESSURE: 70050 0 0 0 0 0 0 0 0 0 PRESSAVG: 70050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70050 0 0 0 0 0 0 0 0 0 ENERGY: 70050 255.3916 684.4380 300.2943 41.2897 -22679.7399 1544.5967 4.3531 0.0000 4317.2569 -15532.1196 311.1856 -15513.3996 -15515.0527 312.9558 PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 247.3652 686.2900 295.1395 50.0708 -22850.2766 1659.5363 5.6389 0.0000 4371.4545 -15534.7814 315.0922 -15516.9640 -15515.3386 313.0279 PRESSURE: 70150 0 0 0 0 0 0 0 0 0 GPRESSURE: 70150 0 0 0 0 0 0 0 0 0 PRESSAVG: 70150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70150 0 0 0 0 0 0 0 0 0 ENERGY: 70150 239.5821 711.1160 294.6393 41.2890 -22714.5968 1568.8698 5.3250 0.0000 4321.3663 -15532.4094 311.4818 -15513.8513 -15515.3624 313.4721 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 222.8620 703.6396 284.7350 38.2172 -22734.7681 1574.6023 3.5594 0.0000 4373.7614 -15533.3913 315.2584 -15514.9345 -15515.2405 313.9077 PRESSURE: 70250 0 0 0 0 0 0 0 0 0 GPRESSURE: 70250 0 0 0 0 0 0 0 0 0 PRESSAVG: 70250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70250 0 0 0 0 0 0 0 0 0 ENERGY: 70250 242.1954 683.4255 290.8527 40.3213 -22708.9448 1615.5657 0.5837 0.0000 4303.0422 -15532.9583 310.1610 -15514.4236 -15514.8702 313.5268 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 211.7233 704.1840 292.7634 50.2626 -22737.0538 1576.9863 2.0233 0.0000 4364.7647 -15534.3463 314.6100 -15516.1604 -15515.5745 312.5786 PRESSURE: 70350 0 0 0 0 0 0 0 0 0 GPRESSURE: 70350 0 0 0 0 0 0 0 0 0 PRESSAVG: 70350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70350 0 0 0 0 0 0 0 0 0 ENERGY: 70350 227.1387 680.8823 293.8847 42.3266 -22798.4957 1631.2746 5.4206 0.0000 4383.5339 -15534.0342 315.9628 -15515.8222 -15515.1399 314.1487 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 241.0059 708.5873 293.9724 37.4741 -22688.0067 1572.5384 3.9952 0.0000 4296.7605 -15533.6730 309.7083 -15515.2966 -15515.0827 312.8774 PRESSURE: 70450 0 0 0 0 0 0 0 0 0 GPRESSURE: 70450 0 0 0 0 0 0 0 0 0 PRESSAVG: 70450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70450 0 0 0 0 0 0 0 0 0 ENERGY: 70450 217.1275 697.5687 281.5985 41.5783 -22757.8744 1658.1807 4.1693 0.0000 4324.3478 -15533.3036 311.6967 -15514.8936 -15514.9329 312.6250 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 TIMING: 70500 CPU: 10004.4, 0.142654/step Wall: 10016, 0.143317/step, 17.0985 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 70500 229.2832 695.7062 284.7716 38.7321 -22813.7129 1662.8203 4.9142 0.0000 4363.1281 -15534.3572 314.4920 -15516.2285 -15515.4142 315.5868 PRESSURE: 70550 0 0 0 0 0 0 0 0 0 GPRESSURE: 70550 0 0 0 0 0 0 0 0 0 PRESSAVG: 70550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70550 0 0 0 0 0 0 0 0 0 ENERGY: 70550 239.4918 701.7090 289.3495 42.6993 -22798.4939 1633.3942 5.3777 0.0000 4353.6704 -15532.8020 313.8103 -15514.2577 -15515.7783 315.2287 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 230.8729 688.1879 285.9308 45.5714 -22635.3940 1466.4280 2.4580 0.0000 4381.9733 -15533.9717 315.8504 -15516.1883 -15514.7649 315.3013 PRESSURE: 70650 0 0 0 0 0 0 0 0 0 GPRESSURE: 70650 0 0 0 0 0 0 0 0 0 PRESSAVG: 70650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70650 0 0 0 0 0 0 0 0 0 ENERGY: 70650 262.8081 662.2758 279.5019 45.1900 -22602.1055 1464.8619 2.6022 0.0000 4351.6283 -15533.2373 313.6631 -15515.0629 -15515.3751 312.1651 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 250.3059 726.0741 283.6934 38.9593 -22800.8105 1571.5572 6.9921 0.0000 4391.0938 -15532.1348 316.5078 -15513.4873 -15515.1942 315.4515 PRESSURE: 70750 0 0 0 0 0 0 0 0 0 GPRESSURE: 70750 0 0 0 0 0 0 0 0 0 PRESSAVG: 70750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70750 0 0 0 0 0 0 0 0 0 ENERGY: 70750 237.6947 725.6140 307.4571 35.2881 -22838.1183 1567.4754 4.4226 0.0000 4426.8348 -15533.3314 319.0840 -15514.7721 -15515.3674 317.3380 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 239.9321 712.4448 287.8608 47.3500 -22820.1015 1543.7219 3.2339 0.0000 4451.3783 -15534.1797 320.8530 -15516.2544 -15514.7456 317.0799 PRESSURE: 70850 0 0 0 0 0 0 0 0 0 GPRESSURE: 70850 0 0 0 0 0 0 0 0 0 PRESSAVG: 70850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70850 0 0 0 0 0 0 0 0 0 ENERGY: 70850 227.4688 726.5160 299.8013 40.6791 -22866.5201 1684.2371 1.8225 0.0000 4354.0896 -15531.9059 313.8405 -15513.0530 -15515.2168 315.7629 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 239.0071 713.3418 299.1938 40.5399 -22772.9916 1559.9443 2.7293 0.0000 4384.5620 -15533.6735 316.0370 -15515.5074 -15514.8439 319.2534 PRESSURE: 70950 0 0 0 0 0 0 0 0 0 GPRESSURE: 70950 0 0 0 0 0 0 0 0 0 PRESSAVG: 70950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70950 0 0 0 0 0 0 0 0 0 ENERGY: 70950 220.6059 723.5658 292.7929 46.4391 -22879.0594 1696.2108 3.9783 0.0000 4360.6249 -15534.8418 314.3116 -15516.7827 -15515.4543 315.4590 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 10076, 0.14313/step Wall: 10087.5, 0.143111/step, 17.054 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 71000 231.5448 734.8995 296.0753 39.9427 -22771.6215 1585.9581 5.6939 0.0000 4344.0272 -15533.4801 313.1152 -15514.9524 -15515.4679 311.9080 PRESSURE: 71050 0 0 0 0 0 0 0 0 0 GPRESSURE: 71050 0 0 0 0 0 0 0 0 0 PRESSAVG: 71050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71050 0 0 0 0 0 0 0 0 0 ENERGY: 71050 256.5206 689.6964 280.6692 37.2923 -22711.4417 1579.4793 3.3615 0.0000 4330.8677 -15533.5547 312.1667 -15515.1225 -15515.0048 315.2683 PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 239.6986 720.3515 267.3653 36.6737 -22720.5740 1587.4704 5.4764 0.0000 4330.5940 -15532.9441 312.1470 -15514.4695 -15515.2548 313.7357 PRESSURE: 71150 0 0 0 0 0 0 0 0 0 GPRESSURE: 71150 0 0 0 0 0 0 0 0 0 PRESSAVG: 71150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71150 0 0 0 0 0 0 0 0 0 ENERGY: 71150 222.1596 698.3287 288.8363 38.7113 -22735.8558 1565.3723 6.6600 0.0000 4380.7688 -15535.0187 315.7635 -15517.0638 -15515.3372 313.4739 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 242.7596 698.5180 278.5543 36.1046 -22833.4258 1651.6565 4.4703 0.0000 4387.9256 -15533.4369 316.2794 -15515.0974 -15514.7561 314.9094 PRESSURE: 71250 0 0 0 0 0 0 0 0 0 GPRESSURE: 71250 0 0 0 0 0 0 0 0 0 PRESSAVG: 71250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71250 0 0 0 0 0 0 0 0 0 ENERGY: 71250 241.2142 685.8560 293.8367 41.4538 -22699.7572 1514.9469 5.5368 0.0000 4382.0557 -15534.8573 315.8563 -15517.1626 -15514.9961 315.1404 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 229.7252 698.0706 283.4347 40.4777 -22705.5759 1559.5184 3.5548 0.0000 4356.1537 -15534.6408 313.9893 -15516.7698 -15515.3106 313.1737 PRESSURE: 71350 0 0 0 0 0 0 0 0 0 GPRESSURE: 71350 0 0 0 0 0 0 0 0 0 PRESSAVG: 71350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71350 0 0 0 0 0 0 0 0 0 ENERGY: 71350 235.4124 710.6281 292.7516 39.7037 -22701.5096 1512.7621 3.5235 0.0000 4374.3285 -15532.3997 315.2993 -15513.7765 -15515.1055 313.9777 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 230.5567 666.2025 286.4705 37.0089 -22709.5565 1597.4528 5.0315 0.0000 4353.0458 -15533.7879 313.7653 -15515.7041 -15514.9583 314.2733 PRESSURE: 71450 0 0 0 0 0 0 0 0 0 GPRESSURE: 71450 0 0 0 0 0 0 0 0 0 PRESSAVG: 71450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71450 0 0 0 0 0 0 0 0 0 ENERGY: 71450 237.0274 694.1389 296.4521 37.1109 -22763.6652 1562.8689 6.0612 0.0000 4395.6301 -15534.3757 316.8347 -15516.3844 -15515.0762 314.8740 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 TIMING: 71500 CPU: 10147.5, 0.143006/step Wall: 10159, 0.142985/step, 17.0192 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 71500 215.4418 723.2730 298.1712 41.2728 -22801.2675 1580.8969 3.1328 0.0000 4405.0355 -15534.0435 317.5127 -15515.9196 -15515.3466 314.9775 PRESSURE: 71550 0 0 0 0 0 0 0 0 0 GPRESSURE: 71550 0 0 0 0 0 0 0 0 0 PRESSAVG: 71550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71550 0 0 0 0 0 0 0 0 0 ENERGY: 71550 202.4878 685.9772 303.9546 37.6986 -22895.2507 1674.7367 2.7452 0.0000 4453.6713 -15533.9792 321.0183 -15515.9173 -15515.1298 315.4526 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 224.1504 714.6763 299.8545 43.0290 -22723.5243 1569.9891 3.1351 0.0000 4335.2194 -15533.4703 312.4804 -15515.2458 -15514.7223 316.1348 PRESSURE: 71650 0 0 0 0 0 0 0 0 0 GPRESSURE: 71650 0 0 0 0 0 0 0 0 0 PRESSAVG: 71650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71650 0 0 0 0 0 0 0 0 0 ENERGY: 71650 240.6440 694.9092 301.5718 39.9106 -22607.1169 1486.8064 3.1181 0.0000 4308.1139 -15532.0430 310.5266 -15513.4762 -15514.6768 311.5226 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 246.8988 695.4431 305.0003 38.8303 -22937.6656 1736.0380 4.2082 0.0000 4377.1002 -15534.1467 315.4991 -15515.7456 -15515.5709 314.8785 PRESSURE: 71750 0 0 0 0 0 0 0 0 0 GPRESSURE: 71750 0 0 0 0 0 0 0 0 0 PRESSAVG: 71750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71750 0 0 0 0 0 0 0 0 0 ENERGY: 71750 243.5708 710.8949 284.0702 41.9148 -22822.9328 1627.8951 5.6308 0.0000 4376.8586 -15532.0976 315.4817 -15513.3672 -15514.8456 315.9710 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 214.9937 697.9146 275.4228 33.0792 -22660.3794 1532.7599 3.5287 0.0000 4368.1623 -15534.5184 314.8549 -15516.6283 -15515.2388 315.4510 PRESSURE: 71850 0 0 0 0 0 0 0 0 0 GPRESSURE: 71850 0 0 0 0 0 0 0 0 0 PRESSAVG: 71850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71850 0 0 0 0 0 0 0 0 0 ENERGY: 71850 245.5155 710.4754 286.3775 36.8122 -22835.1732 1663.7076 4.9088 0.0000 4354.2323 -15533.1438 313.8508 -15514.6655 -15515.4943 313.8337 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 256.4763 692.7752 303.8889 39.9435 -22709.2918 1613.2166 3.5245 0.0000 4267.7921 -15531.6747 307.6202 -15513.0424 -15514.9636 312.4129 PRESSURE: 71950 0 0 0 0 0 0 0 0 0 GPRESSURE: 71950 0 0 0 0 0 0 0 0 0 PRESSAVG: 71950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71950 0 0 0 0 0 0 0 0 0 ENERGY: 71950 226.8762 692.5464 291.9177 40.6966 -22881.4002 1726.1378 2.8158 0.0000 4366.1397 -15534.2700 314.7091 -15516.2760 -15515.4531 313.2272 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 10218.9, 0.142804/step Wall: 10230.4, 0.142783/step, 16.9753 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 72000 242.4923 699.1730 305.8436 40.7429 -22690.4621 1549.1300 4.4063 0.0000 4316.2194 -15532.4546 311.1109 -15514.3780 -15514.7511 313.8892 PRESSURE: 72050 0 0 0 0 0 0 0 0 0 GPRESSURE: 72050 0 0 0 0 0 0 0 0 0 PRESSAVG: 72050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72050 0 0 0 0 0 0 0 0 0 ENERGY: 72050 214.0358 719.1562 306.0709 47.2483 -22542.9839 1435.6148 4.1479 0.0000 4283.5890 -15533.1211 308.7589 -15515.3698 -15514.9961 310.0674 PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 229.9392 732.2264 297.2088 38.5559 -22765.4999 1630.6873 5.7850 0.0000 4298.1318 -15532.9655 309.8071 -15514.7217 -15515.5108 310.1349 PRESSURE: 72150 0 0 0 0 0 0 0 0 0 GPRESSURE: 72150 0 0 0 0 0 0 0 0 0 PRESSAVG: 72150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72150 0 0 0 0 0 0 0 0 0 ENERGY: 72150 223.2918 678.6936 298.0317 36.9332 -22734.2920 1611.5658 3.8545 0.0000 4347.2092 -15534.7123 313.3446 -15516.9496 -15515.5413 312.8288 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 250.6855 669.0756 308.6878 56.7445 -22672.5370 1584.4625 1.8389 0.0000 4269.1147 -15531.9276 307.7156 -15513.4569 -15515.1913 311.9179 PRESSURE: 72250 0 0 0 0 0 0 0 0 0 GPRESSURE: 72250 0 0 0 0 0 0 0 0 0 PRESSAVG: 72250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72250 0 0 0 0 0 0 0 0 0 ENERGY: 72250 221.1794 702.5980 312.1496 50.8592 -22973.8184 1757.7425 3.5025 0.0000 4392.4869 -15533.3003 316.6082 -15514.8913 -15515.8176 313.5668 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 219.7313 707.7775 312.2990 34.9369 -22739.7236 1612.2482 4.9751 0.0000 4314.1971 -15533.5587 310.9651 -15515.5108 -15514.9920 313.5831 PRESSURE: 72350 0 0 0 0 0 0 0 0 0 GPRESSURE: 72350 0 0 0 0 0 0 0 0 0 PRESSAVG: 72350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72350 0 0 0 0 0 0 0 0 0 ENERGY: 72350 209.7964 730.6194 299.7420 43.7296 -22902.1446 1719.8747 1.8970 0.0000 4363.8418 -15532.6436 314.5434 -15514.1780 -15515.2146 313.6248 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 229.9197 691.6994 305.2686 37.6501 -22637.7850 1473.0703 3.4270 0.0000 4363.2413 -15533.5085 314.5002 -15515.5198 -15515.3060 314.9515 PRESSURE: 72450 0 0 0 0 0 0 0 0 0 GPRESSURE: 72450 0 0 0 0 0 0 0 0 0 PRESSAVG: 72450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72450 0 0 0 0 0 0 0 0 0 ENERGY: 72450 226.1199 664.0197 314.8353 44.7320 -22813.0626 1642.1108 3.5277 0.0000 4382.9508 -15534.7663 315.9208 -15516.9739 -15515.4374 311.5759 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 TIMING: 72500 CPU: 10290.4, 0.142916/step Wall: 10302.2, 0.143557/step, 17.0475 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 72500 222.9706 709.5929 305.2700 42.6279 -22763.7962 1611.9785 5.0822 0.0000 4332.5727 -15533.7014 312.2896 -15515.6987 -15514.9547 313.2351 PRESSURE: 72550 0 0 0 0 0 0 0 0 0 GPRESSURE: 72550 0 0 0 0 0 0 0 0 0 PRESSAVG: 72550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72550 0 0 0 0 0 0 0 0 0 ENERGY: 72550 237.8829 720.6586 301.2533 47.8276 -22751.4515 1545.1037 5.0365 0.0000 4360.2175 -15533.4715 314.2822 -15515.2101 -15515.5532 313.5602 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 248.3574 738.5957 303.4850 33.5777 -22657.7738 1507.1743 4.1996 0.0000 4289.9202 -15532.4639 309.2152 -15513.8154 -15515.4437 310.2431 PRESSURE: 72650 0 0 0 0 0 0 0 0 0 GPRESSURE: 72650 0 0 0 0 0 0 0 0 0 PRESSAVG: 72650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72650 0 0 0 0 0 0 0 0 0 ENERGY: 72650 231.6855 712.5965 303.8768 42.4329 -22672.1214 1581.2809 4.2185 0.0000 4264.0470 -15531.9832 307.3503 -15513.5847 -15514.4510 312.1872 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 235.4959 703.2904 312.9960 44.8045 -22845.3488 1606.5350 5.7744 0.0000 4403.0415 -15533.4112 317.3689 -15515.1470 -15515.6102 315.1981 PRESSURE: 72750 0 0 0 0 0 0 0 0 0 GPRESSURE: 72750 0 0 0 0 0 0 0 0 0 PRESSAVG: 72750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72750 0 0 0 0 0 0 0 0 0 ENERGY: 72750 256.8462 693.8957 302.7233 38.5982 -22833.7338 1651.6367 4.0380 0.0000 4353.1674 -15532.8282 313.7740 -15514.5992 -15515.0031 316.4760 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 237.2841 708.7420 309.2450 44.4312 -22732.0811 1544.9102 4.5638 0.0000 4350.4798 -15532.4251 313.5803 -15514.1136 -15514.8199 314.3620 PRESSURE: 72850 0 0 0 0 0 0 0 0 0 GPRESSURE: 72850 0 0 0 0 0 0 0 0 0 PRESSAVG: 72850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72850 0 0 0 0 0 0 0 0 0 ENERGY: 72850 224.2138 723.6770 308.1825 46.3281 -23001.1791 1760.0893 7.5725 0.0000 4398.2300 -15532.8859 317.0221 -15514.3835 -15515.5435 315.6047 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 259.2802 719.8418 309.2099 47.1089 -22739.0185 1595.6001 7.1109 0.0000 4268.7504 -15532.1162 307.6893 -15513.4807 -15515.0764 313.7461 PRESSURE: 72950 0 0 0 0 0 0 0 0 0 GPRESSURE: 72950 0 0 0 0 0 0 0 0 0 PRESSAVG: 72950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72950 0 0 0 0 0 0 0 0 0 ENERGY: 72950 258.5587 703.2934 303.6149 47.7622 -22920.4435 1704.5012 9.6166 0.0000 4359.9106 -15533.1859 314.2601 -15514.5418 -15515.8499 312.6108 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 10361.6, 0.142484/step Wall: 10373.4, 0.142464/step, 16.8978 hours remaining, 22708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 73000 241.6095 687.8293 308.4503 36.8644 -22728.4375 1556.2101 4.9486 0.0000 4359.0171 -15533.5083 314.1957 -15514.9864 -15515.5801 313.5676 PRESSURE: 73050 0 0 0 0 0 0 0 0 0 GPRESSURE: 73050 0 0 0 0 0 0 0 0 0 PRESSAVG: 73050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73050 0 0 0 0 0 0 0 0 0 ENERGY: 73050 252.1429 705.6359 302.5941 36.6460 -22723.4608 1553.0245 3.8136 0.0000 4336.5061 -15533.0977 312.5731 -15514.8270 -15514.8067 313.9222 PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 249.5052 691.4076 315.9805 51.6422 -22823.2920 1636.5854 4.3296 0.0000 4341.1388 -15532.7025 312.9070 -15514.3260 -15514.9511 314.1291 PRESSURE: 73150 0 0 0 0 0 0 0 0 0 GPRESSURE: 73150 0 0 0 0 0 0 0 0 0 PRESSAVG: 73150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73150 0 0 0 0 0 0 0 0 0 ENERGY: 73150 242.3768 693.7311 293.5944 38.5481 -22806.6132 1664.1272 3.3354 0.0000 4337.7698 -15533.1304 312.6642 -15514.7670 -15515.3434 313.4554 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 225.7750 704.5393 303.6512 38.9617 -22814.1213 1674.7137 3.8932 0.0000 4327.5341 -15535.0530 311.9264 -15517.3456 -15515.3934 313.6676 PRESSURE: 73250 0 0 0 0 0 0 0 0 0 GPRESSURE: 73250 0 0 0 0 0 0 0 0 0 PRESSAVG: 73250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73250 0 0 0 0 0 0 0 0 0 ENERGY: 73250 264.8343 706.6586 304.8966 41.7144 -22850.4917 1648.0814 5.5829 0.0000 4347.6085 -15531.1151 313.3734 -15512.0488 -15514.9084 313.6652 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 244.1831 684.6468 290.7734 39.3774 -22746.7316 1609.4366 4.6136 0.0000 4340.9111 -15532.7895 312.8906 -15514.4741 -15514.8295 315.0940 PRESSURE: 73350 0 0 0 0 0 0 0 0 0 GPRESSURE: 73350 0 0 0 0 0 0 0 0 0 PRESSAVG: 73350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73350 0 0 0 0 0 0 0 0 0 ENERGY: 73350 257.7207 718.1468 288.5957 39.3490 -22642.0257 1491.0051 1.9928 0.0000 4313.4580 -15531.7575 310.9118 -15513.0790 -15514.8777 313.0239 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 246.4821 700.5419 293.8986 46.3001 -22762.4483 1590.0564 3.4144 0.0000 4348.5097 -15533.2451 313.4383 -15515.0369 -15514.9455 312.6894 PRESSURE: 73450 0 0 0 0 0 0 0 0 0 GPRESSURE: 73450 0 0 0 0 0 0 0 0 0 PRESSAVG: 73450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73450 0 0 0 0 0 0 0 0 0 ENERGY: 73450 239.6505 700.2048 277.0501 40.5515 -22720.3056 1566.1624 1.6692 0.0000 4361.2005 -15533.8164 314.3531 -15515.6165 -15515.4483 310.9392 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 TIMING: 73500 CPU: 10433.1, 0.14293/step Wall: 10444.9, 0.142911/step, 16.931 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 73500 236.5371 693.3310 299.3342 38.3481 -22726.3061 1575.3377 4.2044 0.0000 4345.4255 -15533.7881 313.2160 -15515.6950 -15514.8130 314.1954 PRESSURE: 73550 0 0 0 0 0 0 0 0 0 GPRESSURE: 73550 0 0 0 0 0 0 0 0 0 PRESSAVG: 73550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73550 0 0 0 0 0 0 0 0 0 ENERGY: 73550 240.8056 672.3118 282.8697 38.9590 -22725.2012 1524.4963 4.7523 0.0000 4426.8110 -15534.1954 319.0822 -15515.9072 -15515.8807 314.4213 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 237.9280 729.1993 286.5893 39.9462 -22798.4633 1570.1626 4.2265 0.0000 4396.5447 -15533.8667 316.9007 -15515.5237 -15515.1382 313.9661 PRESSURE: 73650 0 0 0 0 0 0 0 0 0 GPRESSURE: 73650 0 0 0 0 0 0 0 0 0 PRESSAVG: 73650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73650 0 0 0 0 0 0 0 0 0 ENERGY: 73650 233.7719 721.1232 306.1731 40.1188 -22734.1909 1528.5728 3.3274 0.0000 4368.7997 -15532.3041 314.9008 -15513.6353 -15515.0073 314.5422 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 228.8637 705.8116 306.7266 35.5918 -22752.2962 1562.8795 3.9756 0.0000 4375.0156 -15533.4318 315.3489 -15515.1237 -15515.1403 315.5691 PRESSURE: 73750 0 0 0 0 0 0 0 0 0 GPRESSURE: 73750 0 0 0 0 0 0 0 0 0 PRESSAVG: 73750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73750 0 0 0 0 0 0 0 0 0 ENERGY: 73750 231.4753 681.4246 301.8863 43.1221 -22689.0148 1521.3059 3.4606 0.0000 4372.8091 -15533.5310 315.1898 -15515.3289 -15515.0518 316.8161 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 247.0306 706.6722 281.7247 44.4735 -22875.5027 1667.4585 4.4517 0.0000 4392.1054 -15531.5862 316.5807 -15512.7269 -15515.0770 316.4043 PRESSURE: 73850 0 0 0 0 0 0 0 0 0 GPRESSURE: 73850 0 0 0 0 0 0 0 0 0 PRESSAVG: 73850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73850 0 0 0 0 0 0 0 0 0 ENERGY: 73850 235.3780 694.8558 301.1192 45.7882 -22908.5257 1677.0814 1.6468 0.0000 4419.0239 -15533.6325 318.5209 -15515.4313 -15515.1809 317.9237 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 242.3430 706.7993 306.3431 35.3724 -22822.9605 1603.2408 4.4893 0.0000 4391.5134 -15532.8592 316.5380 -15514.4171 -15514.9032 319.5134 PRESSURE: 73950 0 0 0 0 0 0 0 0 0 GPRESSURE: 73950 0 0 0 0 0 0 0 0 0 PRESSAVG: 73950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73950 0 0 0 0 0 0 0 0 0 ENERGY: 73950 237.3050 713.3686 299.1223 41.7607 -22677.3842 1519.3151 2.5936 0.0000 4329.6018 -15534.3171 312.0754 -15516.4736 -15515.0469 313.9284 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 10504.8, 0.143354/step Wall: 10516.5, 0.143332/step, 16.9609 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 74000 240.0087 717.4112 302.2630 37.2177 -22781.3660 1554.5243 6.1953 0.0000 4389.8701 -15533.8756 316.4196 -15515.6449 -15515.7063 313.7634 PRESSURE: 74050 0 0 0 0 0 0 0 0 0 GPRESSURE: 74050 0 0 0 0 0 0 0 0 0 PRESSAVG: 74050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74050 0 0 0 0 0 0 0 0 0 ENERGY: 74050 242.1314 690.0227 302.8230 42.0012 -22868.2137 1642.9762 2.1237 0.0000 4410.7599 -15535.3756 317.9253 -15517.5788 -15515.0485 316.7305 PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 233.1593 752.1055 294.3214 39.8682 -22764.8066 1525.9474 4.3376 0.0000 4381.7513 -15533.3160 315.8344 -15514.9958 -15515.0943 314.6071 PRESSURE: 74150 0 0 0 0 0 0 0 0 0 GPRESSURE: 74150 0 0 0 0 0 0 0 0 0 PRESSAVG: 74150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74150 0 0 0 0 0 0 0 0 0 ENERGY: 74150 241.8612 701.8632 296.3772 35.6922 -22788.7116 1568.0442 5.9987 0.0000 4406.2426 -15532.6323 317.5997 -15514.1339 -15514.7344 313.8185 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 227.4635 687.5752 288.6974 46.0534 -22709.9272 1549.9467 5.6459 0.0000 4370.8954 -15533.6497 315.0519 -15515.4594 -15515.0655 315.4624 PRESSURE: 74250 0 0 0 0 0 0 0 0 0 GPRESSURE: 74250 0 0 0 0 0 0 0 0 0 PRESSAVG: 74250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74250 0 0 0 0 0 0 0 0 0 ENERGY: 74250 215.8264 690.3099 313.1135 46.0062 -22727.1896 1591.3894 4.9682 0.0000 4332.5154 -15533.0607 312.2855 -15514.5939 -15515.1307 314.2519 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 243.1565 685.7691 296.0965 46.3441 -22740.9610 1580.0805 7.2518 0.0000 4348.0805 -15534.1820 313.4074 -15516.1410 -15515.1744 312.4288 PRESSURE: 74350 0 0 0 0 0 0 0 0 0 GPRESSURE: 74350 0 0 0 0 0 0 0 0 0 PRESSAVG: 74350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74350 0 0 0 0 0 0 0 0 0 ENERGY: 74350 224.1356 739.9587 295.0621 46.0832 -22847.3484 1663.3523 4.6175 0.0000 4340.4953 -15533.6437 312.8606 -15515.1146 -15515.4489 313.9045 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 243.9461 710.6005 303.8287 46.9979 -22942.0236 1706.2202 5.6327 0.0000 4391.7474 -15533.0501 316.5549 -15514.3698 -15515.3680 314.4691 PRESSURE: 74450 0 0 0 0 0 0 0 0 0 GPRESSURE: 74450 0 0 0 0 0 0 0 0 0 PRESSAVG: 74450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74450 0 0 0 0 0 0 0 0 0 ENERGY: 74450 235.0564 725.3702 318.3697 47.9455 -22867.7156 1661.7063 4.3294 0.0000 4341.2496 -15533.6884 312.9150 -15515.1038 -15515.1311 315.1155 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 TIMING: 74500 CPU: 10576.4, 0.143348/step Wall: 10588.6, 0.144008/step, 17.0209 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 74500 254.3239 708.3902 292.1394 44.6698 -22764.0109 1577.5439 5.0891 0.0000 4347.6409 -15534.2137 313.3757 -15515.9526 -15515.1815 313.2455 PRESSURE: 74550 0 0 0 0 0 0 0 0 0 GPRESSURE: 74550 0 0 0 0 0 0 0 0 0 PRESSAVG: 74550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74550 0 0 0 0 0 0 0 0 0 ENERGY: 74550 258.0334 717.8732 299.9285 45.7518 -22876.2359 1646.5668 5.7378 0.0000 4368.6497 -15533.6948 314.8900 -15515.1582 -15515.5501 312.1517 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 231.0611 690.6023 294.7053 43.1436 -22637.9438 1528.9066 10.3268 0.0000 4305.7618 -15533.4362 310.3571 -15515.1965 -15514.6325 312.9375 PRESSURE: 74650 0 0 0 0 0 0 0 0 0 GPRESSURE: 74650 0 0 0 0 0 0 0 0 0 PRESSAVG: 74650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74650 0 0 0 0 0 0 0 0 0 ENERGY: 74650 205.1233 725.7504 307.1340 42.6525 -22715.4177 1591.2776 7.8159 0.0000 4301.9082 -15533.7557 310.0793 -15515.7662 -15514.7697 313.8510 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 236.7654 715.5733 302.3492 37.0686 -22957.6717 1703.9185 5.4815 0.0000 4422.6001 -15533.9152 318.7787 -15515.6409 -15515.5954 313.3752 PRESSURE: 74750 0 0 0 0 0 0 0 0 0 GPRESSURE: 74750 0 0 0 0 0 0 0 0 0 PRESSAVG: 74750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74750 0 0 0 0 0 0 0 0 0 ENERGY: 74750 217.1548 702.4306 316.5756 38.5462 -22767.2910 1506.7591 2.4341 0.0000 4449.5718 -15533.8188 320.7228 -15515.7057 -15515.1850 317.1484 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 217.4671 691.7508 309.8418 34.8693 -22867.8782 1637.2165 6.4697 0.0000 4434.6853 -15535.5776 319.6498 -15517.9571 -15515.2900 317.0373 PRESSURE: 74850 0 0 0 0 0 0 0 0 0 GPRESSURE: 74850 0 0 0 0 0 0 0 0 0 PRESSAVG: 74850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74850 0 0 0 0 0 0 0 0 0 ENERGY: 74850 234.2013 741.7143 294.6694 40.0583 -22792.2442 1543.1260 1.4152 0.0000 4403.3236 -15533.7361 317.3893 -15515.6830 -15515.0573 317.8906 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 249.8238 706.6086 306.9246 41.4979 -22807.7209 1572.9500 4.8209 0.0000 4391.1661 -15533.9290 316.5130 -15515.9441 -15515.0149 315.9263 PRESSURE: 74950 0 0 0 0 0 0 0 0 0 GPRESSURE: 74950 0 0 0 0 0 0 0 0 0 PRESSAVG: 74950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74950 0 0 0 0 0 0 0 0 0 ENERGY: 74950 219.6289 690.0887 311.7487 39.6048 -22758.4139 1600.5135 3.6088 0.0000 4360.2498 -15532.9707 314.2845 -15514.5908 -15515.1410 314.5382 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 10648, 0.143066/step Wall: 10660.1, 0.143046/step, 16.8874 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 75000 229.4619 689.6023 308.5676 33.9279 -22710.3428 1558.9619 6.0559 0.0000 4350.1492 -15533.6162 313.5565 -15515.4999 -15515.1382 313.7798 PRESSURE: 75050 0 0 0 0 0 0 0 0 0 GPRESSURE: 75050 0 0 0 0 0 0 0 0 0 PRESSAVG: 75050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75050 0 0 0 0 0 0 0 0 0 ENERGY: 75050 212.7937 710.7864 305.3340 43.3342 -22758.5954 1549.9012 3.1258 0.0000 4399.6052 -15533.7149 317.1213 -15515.3550 -15515.5641 313.8873 PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 253.3936 662.1265 320.1728 41.6492 -22759.7808 1590.8871 5.6794 0.0000 4352.3858 -15533.4864 313.7177 -15515.1941 -15515.0454 316.4740 PRESSURE: 75150 0 0 0 0 0 0 0 0 0 GPRESSURE: 75150 0 0 0 0 0 0 0 0 0 PRESSAVG: 75150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75150 0 0 0 0 0 0 0 0 0 ENERGY: 75150 241.4353 679.1546 292.4539 42.9000 -22859.0814 1695.3498 1.1970 0.0000 4373.4399 -15533.1509 315.2353 -15514.7302 -15515.2822 316.1551 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 237.1661 672.1134 291.0825 46.6032 -22858.3941 1620.2992 5.2476 0.0000 4449.8602 -15536.0218 320.7436 -15518.5399 -15515.2654 319.0349 PRESSURE: 75250 0 0 0 0 0 0 0 0 0 GPRESSURE: 75250 0 0 0 0 0 0 0 0 0 PRESSAVG: 75250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75250 0 0 0 0 0 0 0 0 0 ENERGY: 75250 234.3287 725.3531 292.9916 32.3995 -22720.0786 1645.0636 4.4758 0.0000 4252.1424 -15533.3240 306.4922 -15515.1214 -15515.0953 314.4061 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 237.4573 708.5586 300.6320 43.1332 -22726.4597 1513.6291 4.6101 0.0000 4384.1212 -15534.3182 316.0052 -15516.1806 -15515.6952 312.1935 PRESSURE: 75350 0 0 0 0 0 0 0 0 0 GPRESSURE: 75350 0 0 0 0 0 0 0 0 0 PRESSAVG: 75350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75350 0 0 0 0 0 0 0 0 0 ENERGY: 75350 265.2462 724.5035 299.2638 44.3864 -22623.1134 1418.4306 6.0756 0.0000 4332.7103 -15532.4970 312.2995 -15514.0180 -15514.8708 312.8936 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 237.9374 716.5947 309.2618 41.6836 -22781.7581 1567.8223 4.3400 0.0000 4370.3227 -15533.7957 315.0106 -15515.4843 -15515.4513 312.8869 PRESSURE: 75450 0 0 0 0 0 0 0 0 0 GPRESSURE: 75450 0 0 0 0 0 0 0 0 0 PRESSAVG: 75450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75450 0 0 0 0 0 0 0 0 0 ENERGY: 75450 227.2753 726.8914 294.0369 36.9705 -22835.4884 1684.1284 1.7430 0.0000 4330.6458 -15533.7972 312.1507 -15515.5233 -15515.2060 315.3148 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 TIMING: 75500 CPU: 10719.5, 0.143088/step Wall: 10731.6, 0.143067/step, 16.87 hours remaining, 22752 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 75500 253.9240 728.9793 289.7053 39.7062 -22777.3966 1593.2299 4.4121 0.0000 4334.7734 -15532.6664 312.4482 -15513.8737 -15515.7461 314.9918 PRESSURE: 75550 0 0 0 0 0 0 0 0 0 GPRESSURE: 75550 0 0 0 0 0 0 0 0 0 PRESSAVG: 75550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75550 0 0 0 0 0 0 0 0 0 ENERGY: 75550 228.9704 695.6268 297.5355 50.6851 -22745.5621 1579.4035 1.1594 0.0000 4357.8853 -15534.2962 314.1141 -15516.1872 -15515.2141 314.0619 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 235.4720 718.2705 284.4253 42.1168 -22793.7096 1590.2102 4.7750 0.0000 4384.2448 -15534.1950 316.0141 -15516.2686 -15515.2087 314.5140 PRESSURE: 75650 0 0 0 0 0 0 0 0 0 GPRESSURE: 75650 0 0 0 0 0 0 0 0 0 PRESSAVG: 75650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75650 0 0 0 0 0 0 0 0 0 ENERGY: 75650 213.0108 707.5409 297.2205 47.2890 -22822.9089 1610.4928 0.7969 0.0000 4411.3812 -15535.1769 317.9701 -15517.4530 -15515.3847 315.1013 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 226.1799 713.7065 297.7353 38.9341 -22845.2388 1648.6277 6.6795 0.0000 4379.2989 -15534.0769 315.6576 -15515.7957 -15515.4846 316.3610 PRESSURE: 75750 0 0 0 0 0 0 0 0 0 GPRESSURE: 75750 0 0 0 0 0 0 0 0 0 PRESSAVG: 75750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75750 0 0 0 0 0 0 0 0 0 ENERGY: 75750 231.5435 721.8266 304.4945 47.1634 -22912.2418 1613.2206 3.1025 0.0000 4457.5519 -15533.3387 321.2980 -15514.8153 -15515.3031 316.3103 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 244.8177 680.3103 298.8352 37.4021 -22829.7825 1640.0351 2.3441 0.0000 4392.3289 -15533.7091 316.5968 -15515.3656 -15515.2044 318.2022 PRESSURE: 75850 0 0 0 0 0 0 0 0 0 GPRESSURE: 75850 0 0 0 0 0 0 0 0 0 PRESSAVG: 75850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75850 0 0 0 0 0 0 0 0 0 ENERGY: 75850 239.4174 664.6451 303.3571 41.7791 -22745.6821 1524.4017 6.8231 0.0000 4429.7421 -15535.5166 319.2935 -15517.6539 -15515.4303 316.2220 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 205.0544 722.3205 317.9001 48.8055 -22934.7201 1684.2472 4.0639 0.0000 4417.7359 -15534.5925 318.4281 -15516.3037 -15515.2300 315.0498 PRESSURE: 75950 0 0 0 0 0 0 0 0 0 GPRESSURE: 75950 0 0 0 0 0 0 0 0 0 PRESSAVG: 75950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75950 0 0 0 0 0 0 0 0 0 ENERGY: 75950 217.2301 690.5648 293.9101 39.0052 -22858.1240 1650.0965 3.0257 0.0000 4428.9529 -15535.3386 319.2366 -15517.6639 -15515.1397 319.6099 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 10791.1, 0.143224/step Wall: 10803.2, 0.143213/step, 16.8673 hours remaining, 22792 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 76000 247.3883 698.5788 292.2864 37.3871 -22842.8620 1703.6365 1.9119 0.0000 4328.4009 -15533.2721 311.9889 -15514.6867 -15515.2481 316.2320 PRESSURE: 76050 0 0 0 0 0 0 0 0 0 GPRESSURE: 76050 0 0 0 0 0 0 0 0 0 PRESSAVG: 76050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76050 0 0 0 0 0 0 0 0 0 ENERGY: 76050 238.1364 700.1957 304.4247 37.1117 -22642.1466 1517.0245 4.7187 0.0000 4307.1791 -15533.3558 310.4592 -15515.0729 -15515.1599 311.5398 PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 222.5489 732.0785 298.7050 37.5488 -22659.0584 1543.9465 4.0701 0.0000 4288.1872 -15531.9735 309.0903 -15513.2201 -15515.2172 310.1634 PRESSURE: 76150 0 0 0 0 0 0 0 0 0 GPRESSURE: 76150 0 0 0 0 0 0 0 0 0 PRESSAVG: 76150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76150 0 0 0 0 0 0 0 0 0 ENERGY: 76150 228.0059 714.4822 306.0060 38.3157 -22715.7655 1565.8250 10.6060 0.0000 4319.0996 -15533.4250 311.3185 -15515.2446 -15515.1694 311.9648 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 233.3757 694.9752 314.8834 48.7373 -22781.5801 1602.2209 6.4039 0.0000 4347.8778 -15533.1059 313.3928 -15514.8834 -15514.8963 314.4625 PRESSURE: 76250 0 0 0 0 0 0 0 0 0 GPRESSURE: 76250 0 0 0 0 0 0 0 0 0 PRESSAVG: 76250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76250 0 0 0 0 0 0 0 0 0 ENERGY: 76250 231.8479 676.9315 302.2339 50.4304 -22741.1099 1563.1220 5.6215 0.0000 4376.2791 -15534.6435 315.4399 -15517.0840 -15515.4741 312.2284 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 246.2915 733.8136 304.2784 47.5887 -22781.5376 1541.0935 5.3419 0.0000 4370.3000 -15532.8301 315.0090 -15514.3035 -15515.7423 314.3953 PRESSURE: 76350 0 0 0 0 0 0 0 0 0 GPRESSURE: 76350 0 0 0 0 0 0 0 0 0 PRESSAVG: 76350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76350 0 0 0 0 0 0 0 0 0 ENERGY: 76350 230.3873 723.5990 295.3659 43.9590 -22824.3131 1649.1452 4.3361 0.0000 4344.7088 -15532.8117 313.1644 -15514.2520 -15515.2639 317.4095 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 242.5367 676.5588 304.9331 46.4314 -22775.3332 1618.2661 3.3566 0.0000 4348.4641 -15534.7863 313.4350 -15516.9782 -15515.4738 315.7574 PRESSURE: 76450 0 0 0 0 0 0 0 0 0 GPRESSURE: 76450 0 0 0 0 0 0 0 0 0 PRESSAVG: 76450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76450 0 0 0 0 0 0 0 0 0 ENERGY: 76450 224.8465 719.6293 294.4810 54.0709 -22925.0375 1737.7121 9.7579 0.0000 4351.2570 -15533.2827 313.6363 -15514.6106 -15515.7435 314.6593 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 TIMING: 76500 CPU: 10862.5, 0.14274/step Wall: 10874.9, 0.143386/step, 16.8678 hours remaining, 22792 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 76500 227.5648 714.7982 314.1986 43.1142 -22847.1057 1620.5201 5.4707 0.0000 4387.9912 -15533.4479 316.2841 -15514.9835 -15515.3249 316.3021 PRESSURE: 76550 0 0 0 0 0 0 0 0 0 GPRESSURE: 76550 0 0 0 0 0 0 0 0 0 PRESSAVG: 76550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76550 0 0 0 0 0 0 0 0 0 ENERGY: 76550 240.7981 697.7510 299.1943 43.5977 -22764.0182 1584.4544 6.9540 0.0000 4356.8790 -15534.3896 314.0416 -15516.3819 -15515.2785 314.1019 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 224.2084 675.9800 314.4864 44.9802 -22783.3305 1525.6230 5.5234 0.0000 4456.1606 -15536.3685 321.1977 -15518.9999 -15515.9413 315.7535 PRESSURE: 76650 0 0 0 0 0 0 0 0 0 GPRESSURE: 76650 0 0 0 0 0 0 0 0 0 PRESSAVG: 76650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76650 0 0 0 0 0 0 0 0 0 ENERGY: 76650 255.0177 706.0587 305.2573 39.7921 -22758.3547 1617.3547 2.6987 0.0000 4299.4881 -15532.6875 309.9049 -15513.8407 -15515.5594 314.4395 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 216.9487 731.7216 312.6533 39.8320 -22888.8939 1667.3068 1.6107 0.0000 4385.2689 -15533.5520 316.0879 -15514.7391 -15515.9881 314.3923 PRESSURE: 76750 0 0 0 0 0 0 0 0 0 GPRESSURE: 76750 0 0 0 0 0 0 0 0 0 PRESSAVG: 76750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76750 0 0 0 0 0 0 0 0 0 ENERGY: 76750 245.5253 697.2464 312.8228 48.0221 -22782.5778 1540.8413 4.7816 0.0000 4398.9373 -15534.4009 317.0731 -15515.9137 -15515.4421 315.5695 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 241.8971 706.9738 304.5572 40.5104 -22836.6276 1643.9595 5.9605 0.0000 4358.1984 -15534.5707 314.1367 -15515.9223 -15515.5081 316.5505 PRESSURE: 76850 0 0 0 0 0 0 0 0 0 GPRESSURE: 76850 0 0 0 0 0 0 0 0 0 PRESSAVG: 76850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76850 0 0 0 0 0 0 0 0 0 ENERGY: 76850 227.8062 736.4805 303.8714 44.1834 -22758.7518 1499.8729 2.8825 0.0000 4409.9080 -15533.7468 317.8639 -15514.9572 -15515.3636 316.9114 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 227.5425 756.0648 318.6480 40.1704 -22887.0363 1655.6961 1.3505 0.0000 4354.2365 -15533.3274 313.8511 -15514.3970 -15514.9716 318.1914 PRESSURE: 76950 0 0 0 0 0 0 0 0 0 GPRESSURE: 76950 0 0 0 0 0 0 0 0 0 PRESSAVG: 76950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76950 0 0 0 0 0 0 0 0 0 ENERGY: 76950 253.1672 714.3904 294.5605 37.2534 -22736.6559 1582.7021 5.9081 0.0000 4315.2281 -15533.4462 311.0394 -15514.7841 -15514.6518 318.0692 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 10934.2, 0.143436/step Wall: 10946.6, 0.143415/step, 16.8513 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 77000 252.3916 735.2339 296.9112 46.8215 -22712.8331 1474.4581 4.2717 0.0000 4368.8286 -15533.9166 314.9029 -15515.1482 -15515.6000 313.3268 PRESSURE: 77050 0 0 0 0 0 0 0 0 0 GPRESSURE: 77050 0 0 0 0 0 0 0 0 0 PRESSAVG: 77050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77050 0 0 0 0 0 0 0 0 0 ENERGY: 77050 235.5445 733.1443 288.7024 47.1502 -22932.9061 1711.9409 2.1896 0.0000 4380.6961 -15533.5380 315.7583 -15514.3950 -15515.7299 318.1134 PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 231.4888 677.4266 298.6374 40.1079 -22939.8871 1726.5471 4.4315 0.0000 4425.4254 -15535.8224 318.9824 -15517.4401 -15515.6749 317.6882 PRESSURE: 77150 0 0 0 0 0 0 0 0 0 GPRESSURE: 77150 0 0 0 0 0 0 0 0 0 PRESSAVG: 77150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77150 0 0 0 0 0 0 0 0 0 ENERGY: 77150 240.1031 715.3621 299.2793 33.2834 -22784.0342 1621.0303 2.9217 0.0000 4337.9207 -15534.1335 312.6751 -15515.4607 -15515.1607 316.3273 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 254.1184 730.3434 304.4058 49.1469 -22712.6890 1591.7429 2.9450 0.0000 4247.9663 -15532.0203 306.1912 -15512.8162 -15514.8784 314.7012 PRESSURE: 77250 0 0 0 0 0 0 0 0 0 GPRESSURE: 77250 0 0 0 0 0 0 0 0 0 PRESSAVG: 77250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77250 0 0 0 0 0 0 0 0 0 ENERGY: 77250 254.0963 718.0937 300.5679 37.5785 -22788.2980 1602.9687 2.3458 0.0000 4340.1515 -15532.4957 312.8359 -15513.3814 -15515.1705 313.7408 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 227.9110 737.4237 305.0582 37.1117 -22869.8319 1628.2251 5.1792 0.0000 4395.4639 -15533.4591 316.8228 -15514.6157 -15515.4063 316.0305 PRESSURE: 77350 0 0 0 0 0 0 0 0 0 GPRESSURE: 77350 0 0 0 0 0 0 0 0 0 PRESSAVG: 77350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77350 0 0 0 0 0 0 0 0 0 ENERGY: 77350 248.3150 721.2150 316.9011 46.3303 -22711.3487 1500.8289 1.9215 0.0000 4341.2585 -15534.5784 312.9157 -15516.3482 -15515.1854 312.9503 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 227.4536 706.6117 306.5604 42.2434 -22750.2827 1551.7584 4.3450 0.0000 4376.3019 -15535.0083 315.4416 -15516.7312 -15515.4173 315.4183 PRESSURE: 77450 0 0 0 0 0 0 0 0 0 GPRESSURE: 77450 0 0 0 0 0 0 0 0 0 PRESSAVG: 77450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77450 0 0 0 0 0 0 0 0 0 ENERGY: 77450 243.1451 719.8987 298.1931 41.0903 -22905.3590 1610.0511 8.7903 0.0000 4450.2807 -15533.9096 320.7739 -15515.0583 -15515.5238 315.7290 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 TIMING: 77500 CPU: 11005.6, 0.142844/step Wall: 11018, 0.142824/step, 16.762 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 77500 226.1771 729.7229 309.4795 47.5592 -22846.5062 1623.4376 5.5480 0.0000 4370.7615 -15533.8204 315.0422 -15515.4493 -15514.9093 314.6417 PRESSURE: 77550 0 0 0 0 0 0 0 0 0 GPRESSURE: 77550 0 0 0 0 0 0 0 0 0 PRESSAVG: 77550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77550 0 0 0 0 0 0 0 0 0 ENERGY: 77550 231.1126 709.1828 325.2365 38.9365 -22717.9576 1530.6535 6.3069 0.0000 4343.1920 -15533.3369 313.0550 -15514.7361 -15515.3594 314.7252 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 234.3206 696.1236 318.2628 40.7829 -22706.1234 1539.9238 8.7776 0.0000 4334.0988 -15533.8334 312.3996 -15515.6067 -15515.1098 312.8576 PRESSURE: 77650 0 0 0 0 0 0 0 0 0 GPRESSURE: 77650 0 0 0 0 0 0 0 0 0 PRESSAVG: 77650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77650 0 0 0 0 0 0 0 0 0 ENERGY: 77650 239.4912 716.7764 304.7317 44.1980 -22851.6420 1643.0932 8.6712 0.0000 4360.1646 -15534.5158 314.2784 -15516.2611 -15515.6454 311.7798 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 231.6483 709.1255 311.6310 46.0948 -22763.3185 1622.9642 2.9020 0.0000 4306.2310 -15532.7216 310.3909 -15514.2122 -15514.5471 312.7346 PRESSURE: 77750 0 0 0 0 0 0 0 0 0 GPRESSURE: 77750 0 0 0 0 0 0 0 0 0 PRESSAVG: 77750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77750 0 0 0 0 0 0 0 0 0 ENERGY: 77750 231.0855 684.8080 309.7346 38.8320 -22718.0384 1535.7764 4.6913 0.0000 4377.9819 -15535.1289 315.5627 -15517.1267 -15515.9888 313.1268 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 233.2169 729.8308 295.3375 39.9127 -22812.7798 1681.5411 5.1295 0.0000 4295.6112 -15532.2002 309.6254 -15513.3645 -15514.9776 311.0828 PRESSURE: 77850 0 0 0 0 0 0 0 0 0 GPRESSURE: 77850 0 0 0 0 0 0 0 0 0 PRESSAVG: 77850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77850 0 0 0 0 0 0 0 0 0 ENERGY: 77850 233.2306 694.9486 312.1678 45.7987 -22870.4145 1710.8274 8.5896 0.0000 4331.8766 -15532.9753 312.2394 -15514.3815 -15514.7597 313.7279 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 240.7336 688.3256 323.5874 40.2913 -22812.9280 1608.5057 4.2174 0.0000 4373.8343 -15533.4327 315.2637 -15515.1247 -15514.8684 315.1788 PRESSURE: 77950 0 0 0 0 0 0 0 0 0 GPRESSURE: 77950 0 0 0 0 0 0 0 0 0 PRESSAVG: 77950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77950 0 0 0 0 0 0 0 0 0 ENERGY: 77950 214.5790 689.9467 315.9312 44.9449 -22875.8816 1654.3810 4.1437 0.0000 4417.4474 -15534.5077 318.4073 -15516.2408 -15515.5772 314.8782 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 11076.6, 0.141888/step Wall: 11089, 0.141868/step, 16.6301 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 78000 237.0983 750.3372 311.5334 43.8518 -22864.5463 1653.9892 2.8543 0.0000 4332.6830 -15532.1992 312.2975 -15513.5443 -15515.1369 313.3574 PRESSURE: 78050 0 0 0 0 0 0 0 0 0 GPRESSURE: 78050 0 0 0 0 0 0 0 0 0 PRESSAVG: 78050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78050 0 0 0 0 0 0 0 0 0 ENERGY: 78050 227.7934 672.8378 302.7583 34.2085 -22637.1870 1558.7492 3.2126 0.0000 4304.5817 -15533.0454 310.2720 -15514.8726 -15515.0650 312.2847 PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 212.7055 727.3308 330.1082 49.1358 -22717.9280 1604.3435 6.2571 0.0000 4256.9854 -15531.0617 306.8413 -15511.9130 -15515.3032 312.9781 PRESSURE: 78150 0 0 0 0 0 0 0 0 0 GPRESSURE: 78150 0 0 0 0 0 0 0 0 0 PRESSAVG: 78150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78150 0 0 0 0 0 0 0 0 0 ENERGY: 78150 201.0656 690.6088 330.6127 44.8138 -22850.4759 1644.4495 1.6220 0.0000 4402.3042 -15534.9993 317.3158 -15517.1407 -15515.1537 314.1478 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 222.5346 685.2685 306.3536 43.0803 -22615.9839 1510.2696 5.6117 0.0000 4308.3801 -15534.4855 310.5458 -15516.6205 -15515.2733 313.6214 PRESSURE: 78250 0 0 0 0 0 0 0 0 0 GPRESSURE: 78250 0 0 0 0 0 0 0 0 0 PRESSAVG: 78250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78250 0 0 0 0 0 0 0 0 0 ENERGY: 78250 252.5147 671.2404 320.2659 43.8895 -22784.2566 1610.3728 3.2290 0.0000 4348.1874 -15534.5570 313.4151 -15516.7029 -15515.2210 311.4295 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 243.2737 683.0894 316.1986 36.4714 -22822.2315 1655.1080 4.3878 0.0000 4349.4514 -15534.2512 313.5062 -15516.1574 -15515.3310 313.6579 PRESSURE: 78350 0 0 0 0 0 0 0 0 0 GPRESSURE: 78350 0 0 0 0 0 0 0 0 0 PRESSAVG: 78350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78350 0 0 0 0 0 0 0 0 0 ENERGY: 78350 223.2911 717.9610 319.5718 45.7510 -22767.5791 1568.2214 3.8756 0.0000 4354.9055 -15534.0017 313.8993 -15515.9176 -15515.0335 314.0970 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 245.7837 680.7149 315.9730 41.9860 -22769.9366 1573.7641 2.4800 0.0000 4373.8696 -15535.3654 315.2662 -15517.7451 -15515.5969 312.3086 PRESSURE: 78450 0 0 0 0 0 0 0 0 0 GPRESSURE: 78450 0 0 0 0 0 0 0 0 0 PRESSAVG: 78450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78450 0 0 0 0 0 0 0 0 0 ENERGY: 78450 252.3626 710.9824 299.7980 41.7440 -22753.9319 1603.3477 7.0780 0.0000 4305.1569 -15533.4624 310.3135 -15515.0195 -15515.7197 311.1192 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 TIMING: 78500 CPU: 11147.5, 0.14181/step Wall: 11160.2, 0.142456/step, 16.6792 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 78500 248.4862 684.3998 309.2050 48.9873 -22848.1397 1641.3397 6.2943 0.0000 4375.5406 -15533.8869 315.3867 -15515.7411 -15515.2155 312.6291 PRESSURE: 78550 0 0 0 0 0 0 0 0 0 GPRESSURE: 78550 0 0 0 0 0 0 0 0 0 PRESSAVG: 78550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78550 0 0 0 0 0 0 0 0 0 ENERGY: 78550 235.1437 737.1673 306.7150 42.9139 -22752.9302 1576.8630 6.9900 0.0000 4313.6651 -15533.4722 310.9267 -15515.3675 -15515.2244 310.9406 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 251.8541 741.6839 313.9821 41.7154 -22895.0838 1642.0801 3.9167 0.0000 4366.9831 -15532.8686 314.7699 -15514.3110 -15515.5257 313.5489 PRESSURE: 78650 0 0 0 0 0 0 0 0 0 GPRESSURE: 78650 0 0 0 0 0 0 0 0 0 PRESSAVG: 78650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78650 0 0 0 0 0 0 0 0 0 ENERGY: 78650 232.3694 730.3236 310.3812 40.9946 -22755.7914 1565.5724 2.8083 0.0000 4340.9325 -15532.4095 312.8922 -15513.9749 -15515.0532 312.7912 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 236.9415 700.6023 318.7342 47.3311 -22879.5113 1744.4987 3.4392 0.0000 4295.0518 -15532.9125 309.5851 -15514.2847 -15515.4675 312.9733 PRESSURE: 78750 0 0 0 0 0 0 0 0 0 GPRESSURE: 78750 0 0 0 0 0 0 0 0 0 PRESSAVG: 78750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78750 0 0 0 0 0 0 0 0 0 ENERGY: 78750 246.1982 711.0459 309.9251 44.5676 -22875.0411 1633.0542 1.9188 0.0000 4393.2947 -15535.0365 316.6664 -15517.1462 -15515.3651 313.5797 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 239.0027 709.3194 307.6038 40.7230 -22714.6561 1556.0196 3.9207 0.0000 4324.2628 -15533.8042 311.6906 -15515.6288 -15515.0479 313.0033 PRESSURE: 78850 0 0 0 0 0 0 0 0 0 GPRESSURE: 78850 0 0 0 0 0 0 0 0 0 PRESSAVG: 78850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78850 0 0 0 0 0 0 0 0 0 ENERGY: 78850 216.5085 758.0363 299.4485 37.2265 -22744.5900 1562.8156 7.1406 0.0000 4329.4020 -15534.0120 312.0610 -15515.7498 -15515.5544 312.6501 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 249.9659 733.1068 303.7602 42.5644 -22746.4277 1549.6334 7.1677 0.0000 4326.2134 -15534.0160 311.8312 -15516.0594 -15515.1751 312.4159 PRESSURE: 78950 0 0 0 0 0 0 0 0 0 GPRESSURE: 78950 0 0 0 0 0 0 0 0 0 PRESSAVG: 78950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78950 0 0 0 0 0 0 0 0 0 ENERGY: 78950 244.6517 708.2576 322.8125 44.4179 -22748.1918 1568.0740 6.9740 0.0000 4319.7908 -15533.2134 311.3683 -15514.8461 -15514.9821 313.3229 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 11218.7, 0.142424/step Wall: 11231.4, 0.142422/step, 16.6555 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 79000 254.3853 702.2520 314.1114 33.3416 -22730.4955 1515.5414 3.3485 0.0000 4372.9550 -15534.5604 315.2003 -15516.4721 -15515.6479 312.1526 PRESSURE: 79050 0 0 0 0 0 0 0 0 0 GPRESSURE: 79050 0 0 0 0 0 0 0 0 0 PRESSAVG: 79050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79050 0 0 0 0 0 0 0 0 0 ENERGY: 79050 244.2788 728.7224 315.2125 38.1203 -22726.0347 1524.5361 6.9469 0.0000 4335.4133 -15532.8044 312.4943 -15514.3757 -15514.7069 313.2663 PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 250.9640 724.6989 323.3310 39.2696 -22823.9757 1549.3786 4.9892 0.0000 4396.7600 -15534.5844 316.9162 -15516.5953 -15515.3758 314.1863 PRESSURE: 79150 0 0 0 0 0 0 0 0 0 GPRESSURE: 79150 0 0 0 0 0 0 0 0 0 PRESSAVG: 79150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79150 0 0 0 0 0 0 0 0 0 ENERGY: 79150 234.8886 725.7060 308.5871 46.5117 -22777.4209 1596.6788 4.0888 0.0000 4328.5029 -15532.4569 311.9962 -15513.7717 -15515.2644 314.0704 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 246.6644 703.5145 307.9770 48.4003 -22879.9313 1656.9016 4.5331 0.0000 4378.2525 -15533.6878 315.5822 -15515.1900 -15515.1608 315.6563 PRESSURE: 79250 0 0 0 0 0 0 0 0 0 GPRESSURE: 79250 0 0 0 0 0 0 0 0 0 PRESSAVG: 79250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79250 0 0 0 0 0 0 0 0 0 ENERGY: 79250 240.6341 682.3525 317.7337 38.2929 -22786.8742 1551.4880 5.9894 0.0000 4414.8972 -15535.4865 318.2235 -15517.4648 -15515.5844 313.8184 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 255.5625 694.4836 324.5533 47.6497 -22758.2237 1535.1079 4.2956 0.0000 4361.9108 -15534.6603 314.4043 -15516.4192 -15515.4211 313.5631 PRESSURE: 79350 0 0 0 0 0 0 0 0 0 GPRESSURE: 79350 0 0 0 0 0 0 0 0 0 PRESSAVG: 79350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79350 0 0 0 0 0 0 0 0 0 ENERGY: 79350 265.3016 700.3854 331.8421 51.5665 -22830.2584 1661.6883 4.2651 0.0000 4281.7452 -15533.4643 308.6260 -15514.9016 -15515.4608 312.3804 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 231.6535 688.7861 314.8542 46.4234 -22742.1143 1586.4799 4.1997 0.0000 4335.5256 -15534.1919 312.5024 -15516.0463 -15514.8511 314.3384 PRESSURE: 79450 0 0 0 0 0 0 0 0 0 GPRESSURE: 79450 0 0 0 0 0 0 0 0 0 PRESSAVG: 79450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79450 0 0 0 0 0 0 0 0 0 ENERGY: 79450 235.1433 724.9110 317.2737 43.5971 -22818.8542 1599.0836 3.5391 0.0000 4361.3046 -15534.0018 314.3606 -15515.7783 -15515.1368 311.1726 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 TIMING: 79500 CPU: 11290.2, 0.143026/step Wall: 11302.9, 0.143006/step, 16.7039 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 79500 215.1292 725.5908 302.6082 42.7786 -22916.0538 1674.9485 3.9506 0.0000 4415.9506 -15535.0973 318.2994 -15517.0122 -15515.4281 314.0108 PRESSURE: 79550 0 0 0 0 0 0 0 0 0 GPRESSURE: 79550 0 0 0 0 0 0 0 0 0 PRESSAVG: 79550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79550 0 0 0 0 0 0 0 0 0 ENERGY: 79550 235.1770 739.4262 312.0495 49.3927 -22845.3149 1594.9008 4.3122 0.0000 4376.6950 -15533.3615 315.4699 -15514.8589 -15515.3806 314.6912 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 240.6246 699.5939 315.6967 37.6150 -22795.2230 1600.0750 7.8176 0.0000 4360.3865 -15533.4139 314.2944 -15514.8369 -15515.3383 312.4241 PRESSURE: 79650 0 0 0 0 0 0 0 0 0 GPRESSURE: 79650 0 0 0 0 0 0 0 0 0 PRESSAVG: 79650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79650 0 0 0 0 0 0 0 0 0 ENERGY: 79650 239.5940 733.7929 334.3758 41.4349 -22833.1879 1615.4466 8.9821 0.0000 4326.6708 -15532.8907 311.8642 -15514.1274 -15515.1548 312.0627 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 234.5924 719.6442 308.6827 38.2985 -22788.5660 1626.7439 2.6362 0.0000 4323.6764 -15534.2915 311.6484 -15515.9325 -15515.3500 313.6972 PRESSURE: 79750 0 0 0 0 0 0 0 0 0 GPRESSURE: 79750 0 0 0 0 0 0 0 0 0 PRESSAVG: 79750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79750 0 0 0 0 0 0 0 0 0 ENERGY: 79750 260.1544 737.4545 322.4719 45.0214 -22641.2966 1482.9720 3.6663 0.0000 4257.9094 -15531.6469 306.9079 -15512.6956 -15514.8034 311.2757 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 253.1897 679.6212 314.1492 39.7649 -22703.7219 1534.9311 3.1499 0.0000 4345.5173 -15533.3988 313.2226 -15515.0578 -15514.9130 312.6960 PRESSURE: 79850 0 0 0 0 0 0 0 0 0 GPRESSURE: 79850 0 0 0 0 0 0 0 0 0 PRESSAVG: 79850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79850 0 0 0 0 0 0 0 0 0 ENERGY: 79850 248.8125 750.7432 308.5162 50.2834 -22836.4654 1614.7652 5.5292 0.0000 4325.0714 -15532.7444 311.7489 -15514.1017 -15514.9576 313.1815 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 223.3090 688.4844 313.5815 45.7584 -22676.2048 1558.1811 5.4145 0.0000 4307.9588 -15533.5173 310.5154 -15515.0337 -15515.0239 314.2648 PRESSURE: 79950 0 0 0 0 0 0 0 0 0 GPRESSURE: 79950 0 0 0 0 0 0 0 0 0 PRESSAVG: 79950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79950 0 0 0 0 0 0 0 0 0 ENERGY: 79950 243.3248 742.0028 308.2388 52.5953 -22815.3212 1544.6083 3.3596 0.0000 4388.6395 -15532.5521 316.3309 -15513.6537 -15515.0244 315.8654 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 11361.5, 0.142618/step Wall: 11374.2, 0.142598/step, 16.6364 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80000 209.3367 676.1194 306.2368 39.6627 -22774.8549 1532.0209 2.2020 0.0000 4472.2404 -15537.0362 322.3568 -15519.4685 -15515.4251 318.4464 PRESSURE: 80050 0 0 0 0 0 0 0 0 0 GPRESSURE: 80050 0 0 0 0 0 0 0 0 0 PRESSAVG: 80050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80050 0 0 0 0 0 0 0 0 0 ENERGY: 80050 218.2350 748.3097 315.4270 54.0836 -22826.4269 1579.5052 3.8595 0.0000 4374.5768 -15532.4301 315.3172 -15513.4808 -15515.0987 314.7230 PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 254.5966 687.8922 301.3133 42.7325 -22749.9933 1560.0533 2.5851 0.0000 4367.0255 -15533.7948 314.7729 -15515.2791 -15515.5075 315.2198 PRESSURE: 80150 0 0 0 0 0 0 0 0 0 GPRESSURE: 80150 0 0 0 0 0 0 0 0 0 PRESSAVG: 80150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80150 0 0 0 0 0 0 0 0 0 ENERGY: 80150 252.9511 698.0074 296.8545 47.0479 -22957.6240 1720.9410 4.7455 0.0000 4404.1604 -15532.9162 317.4496 -15514.1252 -15515.3066 317.4393 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 221.3686 682.3891 306.8492 42.0383 -22865.2904 1644.2974 4.4564 0.0000 4429.1513 -15534.7402 319.2509 -15516.6805 -15515.0580 318.1950 PRESSURE: 80250 0 0 0 0 0 0 0 0 0 GPRESSURE: 80250 0 0 0 0 0 0 0 0 0 PRESSAVG: 80250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80250 0 0 0 0 0 0 0 0 0 ENERGY: 80250 230.2876 719.3860 329.8307 44.0444 -22763.8612 1493.0583 5.3474 0.0000 4407.4805 -15534.4263 317.6889 -15516.2908 -15515.2465 315.8998 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 253.2651 700.4064 303.7166 39.9970 -22717.2553 1605.0217 3.6809 0.0000 4278.1654 -15533.0022 308.3679 -15514.3367 -15515.2194 313.5394 PRESSURE: 80350 0 0 0 0 0 0 0 0 0 GPRESSURE: 80350 0 0 0 0 0 0 0 0 0 PRESSAVG: 80350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80350 0 0 0 0 0 0 0 0 0 ENERGY: 80350 222.2657 722.3995 303.5617 41.6636 -22884.2120 1624.6012 3.5714 0.0000 4430.6147 -15535.5341 319.3564 -15517.4632 -15515.7555 314.2714 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 236.4671 717.6043 307.6175 42.8660 -22806.4044 1602.6932 4.3703 0.0000 4362.3536 -15532.4324 314.4362 -15513.6886 -15514.8042 315.7969 PRESSURE: 80450 0 0 0 0 0 0 0 0 0 GPRESSURE: 80450 0 0 0 0 0 0 0 0 0 PRESSAVG: 80450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80450 0 0 0 0 0 0 0 0 0 ENERGY: 80450 230.3902 695.2972 314.2656 52.0500 -22791.6623 1536.1836 6.9176 0.0000 4421.8021 -15534.7559 318.7212 -15516.7143 -15515.4470 314.5616 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 TIMING: 80500 CPU: 11433.1, 0.14322/step Wall: 11446.1, 0.143864/step, 16.7641 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 80500 232.8707 731.5277 291.2418 46.5897 -22930.3983 1667.8819 3.1898 0.0000 4422.2462 -15534.8503 318.7532 -15516.8206 -15515.6216 318.9679 PRESSURE: 80550 0 0 0 0 0 0 0 0 0 GPRESSURE: 80550 0 0 0 0 0 0 0 0 0 PRESSAVG: 80550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80550 0 0 0 0 0 0 0 0 0 ENERGY: 80550 257.6310 698.3081 309.3309 41.9855 -22847.8905 1646.9050 5.2576 0.0000 4356.2164 -15532.2560 313.9938 -15513.4202 -15514.8377 316.5422 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 240.3026 715.9448 299.8417 40.2559 -22697.0130 1523.9660 7.8316 0.0000 4335.7910 -15533.0795 312.5216 -15514.4450 -15515.4107 313.7886 PRESSURE: 80650 0 0 0 0 0 0 0 0 0 GPRESSURE: 80650 0 0 0 0 0 0 0 0 0 PRESSAVG: 80650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80650 0 0 0 0 0 0 0 0 0 ENERGY: 80650 226.5279 734.8225 312.6489 49.8711 -22710.8416 1585.0106 10.4884 0.0000 4258.2217 -15533.2506 306.9304 -15514.8664 -15514.7920 313.3329 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 251.3849 695.8532 310.9536 40.4731 -22834.0558 1632.5929 4.3143 0.0000 4364.7405 -15533.7433 314.6082 -15515.2836 -15515.2401 314.9315 PRESSURE: 80750 0 0 0 0 0 0 0 0 0 GPRESSURE: 80750 0 0 0 0 0 0 0 0 0 PRESSAVG: 80750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80750 0 0 0 0 0 0 0 0 0 ENERGY: 80750 236.2697 739.1366 291.0841 46.5676 -22781.0056 1558.6853 5.7647 0.0000 4370.2178 -15533.2798 315.0030 -15514.7373 -15515.1220 315.5371 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 250.3812 720.4592 300.1155 43.8389 -22893.0665 1636.1996 5.7535 0.0000 4402.5205 -15533.7981 317.3314 -15515.3147 -15515.2800 313.8486 PRESSURE: 80850 0 0 0 0 0 0 0 0 0 GPRESSURE: 80850 0 0 0 0 0 0 0 0 0 PRESSAVG: 80850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80850 0 0 0 0 0 0 0 0 0 ENERGY: 80850 227.8830 744.1522 308.6492 42.0632 -22897.1808 1688.7253 5.8892 0.0000 4345.6260 -15534.1926 313.2305 -15515.7599 -15515.2330 316.4826 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 254.8667 702.4295 295.8767 45.4536 -22734.6751 1549.7510 7.5776 0.0000 4345.4482 -15533.2718 313.2176 -15514.7819 -15515.2468 313.0814 PRESSURE: 80950 0 0 0 0 0 0 0 0 0 GPRESSURE: 80950 0 0 0 0 0 0 0 0 0 PRESSAVG: 80950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80950 0 0 0 0 0 0 0 0 0 ENERGY: 80950 245.9537 737.6797 283.9984 40.1967 -22741.7058 1514.7868 5.1475 0.0000 4379.5866 -15534.3564 315.6783 -15516.1105 -15515.3335 313.2921 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 11504.2, 0.142218/step Wall: 11517.2, 0.142202/step, 16.5507 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 81000 224.8031 723.7109 307.0038 46.2671 -22807.2930 1571.0633 2.3961 0.0000 4397.8758 -15534.1728 316.9966 -15515.7291 -15515.2272 314.9127 PRESSURE: 81050 0 0 0 0 0 0 0 0 0 GPRESSURE: 81050 0 0 0 0 0 0 0 0 0 PRESSAVG: 81050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81050 0 0 0 0 0 0 0 0 0 ENERGY: 81050 234.5350 736.6063 297.0276 34.8410 -22746.1279 1591.6524 4.9541 0.0000 4312.8982 -15533.6132 310.8715 -15515.1852 -15515.1911 313.5687 PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 221.2874 746.8903 289.2044 43.2525 -22908.7081 1686.2644 2.1604 0.0000 4387.2462 -15532.4024 316.2304 -15513.1861 -15515.6124 314.2075 PRESSURE: 81150 0 0 0 0 0 0 0 0 0 GPRESSURE: 81150 0 0 0 0 0 0 0 0 0 PRESSAVG: 81150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81150 0 0 0 0 0 0 0 0 0 ENERGY: 81150 239.6386 730.9845 307.5104 38.4394 -22847.5338 1619.8343 4.0112 0.0000 4374.6596 -15532.4558 315.3232 -15513.3334 -15515.1688 317.5328 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 216.6277 726.8719 301.3964 43.9008 -22887.0952 1689.4985 2.6534 0.0000 4372.3356 -15533.8109 315.1557 -15515.0649 -15515.4367 312.9385 PRESSURE: 81250 0 0 0 0 0 0 0 0 0 GPRESSURE: 81250 0 0 0 0 0 0 0 0 0 PRESSAVG: 81250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81250 0 0 0 0 0 0 0 0 0 ENERGY: 81250 232.4438 730.4691 314.1418 40.0946 -22850.7100 1638.6609 3.3130 0.0000 4358.1104 -15533.4763 314.1303 -15514.6964 -15515.3154 316.2298 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 246.0977 678.0166 303.0352 36.2916 -22735.3833 1586.5691 10.9301 0.0000 4339.7187 -15534.7243 312.8047 -15516.5874 -15515.2067 313.3713 PRESSURE: 81350 0 0 0 0 0 0 0 0 0 GPRESSURE: 81350 0 0 0 0 0 0 0 0 0 PRESSAVG: 81350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81350 0 0 0 0 0 0 0 0 0 ENERGY: 81350 243.0887 765.6370 301.2252 43.2166 -22846.5798 1619.3041 5.4540 0.0000 4336.8491 -15531.8049 312.5978 -15512.6076 -15514.8729 314.4440 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 246.0358 703.9687 301.6358 39.9302 -22763.0644 1627.1381 5.6999 0.0000 4304.8762 -15533.7796 310.2932 -15515.0871 -15515.4075 314.7845 PRESSURE: 81450 0 0 0 0 0 0 0 0 0 GPRESSURE: 81450 0 0 0 0 0 0 0 0 0 PRESSAVG: 81450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81450 0 0 0 0 0 0 0 0 0 ENERGY: 81450 246.3082 708.9608 300.1474 37.8167 -22751.5112 1525.2720 1.7830 0.0000 4395.2261 -15535.9970 316.8056 -15518.1983 -15515.5116 312.3371 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 TIMING: 81500 CPU: 11575.6, 0.142626/step Wall: 11588.5, 0.142615/step, 16.579 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 81500 233.1118 743.3634 297.6305 43.3850 -22864.0164 1660.1968 4.3807 0.0000 4347.2865 -15534.6617 313.3501 -15516.3383 -15515.4470 312.9550 PRESSURE: 81550 0 0 0 0 0 0 0 0 0 GPRESSURE: 81550 0 0 0 0 0 0 0 0 0 PRESSAVG: 81550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81550 0 0 0 0 0 0 0 0 0 ENERGY: 81550 223.8240 701.6367 312.1123 38.7647 -22964.5867 1742.6840 4.5446 0.0000 4404.9129 -15536.1075 317.5038 -15517.9902 -15515.7428 315.1079 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 240.4999 703.6294 298.1815 47.3853 -22861.2620 1599.9424 3.5234 0.0000 4433.3570 -15534.7432 319.5541 -15516.4208 -15514.9691 317.0975 PRESSURE: 81650 0 0 0 0 0 0 0 0 0 GPRESSURE: 81650 0 0 0 0 0 0 0 0 0 PRESSAVG: 81650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81650 0 0 0 0 0 0 0 0 0 ENERGY: 81650 226.1373 720.8026 295.7029 45.4698 -22752.0097 1551.3187 2.7264 0.0000 4375.0315 -15534.8204 315.3500 -15516.5892 -15515.2898 314.1821 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 236.0624 697.3801 300.1996 41.9096 -22719.5643 1600.3262 5.1134 0.0000 4304.0510 -15534.5219 310.2338 -15516.0960 -15515.3341 313.4691 PRESSURE: 81750 0 0 0 0 0 0 0 0 0 GPRESSURE: 81750 0 0 0 0 0 0 0 0 0 PRESSAVG: 81750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81750 0 0 0 0 0 0 0 0 0 ENERGY: 81750 235.8124 713.9566 308.9841 37.2400 -22843.3576 1636.6388 5.3686 0.0000 4372.1727 -15533.1844 315.1439 -15514.0259 -15515.2719 313.9679 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 244.9037 712.8094 292.4199 40.4710 -22809.5668 1581.3636 2.3127 0.0000 4399.1207 -15536.1659 317.0863 -15517.7881 -15515.7390 315.6155 PRESSURE: 81850 0 0 0 0 0 0 0 0 0 GPRESSURE: 81850 0 0 0 0 0 0 0 0 0 PRESSAVG: 81850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81850 0 0 0 0 0 0 0 0 0 ENERGY: 81850 240.8045 737.0531 292.1360 45.0651 -22695.2694 1495.5409 10.3389 0.0000 4340.5021 -15533.8286 312.8611 -15514.8027 -15515.2283 313.0260 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 238.8241 715.5065 311.6382 34.3112 -22982.6759 1721.8940 3.2522 0.0000 4422.7903 -15534.4593 318.7924 -15515.3569 -15515.9490 314.6988 PRESSURE: 81950 0 0 0 0 0 0 0 0 0 GPRESSURE: 81950 0 0 0 0 0 0 0 0 0 PRESSAVG: 81950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81950 0 0 0 0 0 0 0 0 0 ENERGY: 81950 242.2761 747.4714 297.1578 32.6879 -22887.8127 1666.3967 2.6642 0.0000 4363.3845 -15535.7739 314.5105 -15517.3236 -15515.1007 314.4444 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 11646.5, 0.141796/step Wall: 11659.4, 0.141775/step, 16.4616 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 82000 230.7789 732.3501 290.7673 42.1522 -22820.5240 1620.8556 5.6520 0.0000 4365.1497 -15532.8182 314.6377 -15513.4990 -15515.1505 315.5525 PRESSURE: 82050 0 0 0 0 0 0 0 0 0 GPRESSURE: 82050 0 0 0 0 0 0 0 0 0 PRESSAVG: 82050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82050 0 0 0 0 0 0 0 0 0 ENERGY: 82050 278.4309 705.6596 297.4650 44.9959 -22804.3118 1623.7372 4.3932 0.0000 4315.3981 -15534.2321 311.0516 -15515.5614 -15515.0987 310.9641 PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 258.2854 709.1388 305.1628 35.4565 -22886.4355 1629.4150 8.8016 0.0000 4404.5929 -15535.5825 317.4808 -15517.0315 -15515.7019 314.2118 PRESSURE: 82150 0 0 0 0 0 0 0 0 0 GPRESSURE: 82150 0 0 0 0 0 0 0 0 0 PRESSAVG: 82150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82150 0 0 0 0 0 0 0 0 0 ENERGY: 82150 222.6157 735.4793 317.5700 42.2625 -23006.2803 1738.2872 3.2578 0.0000 4412.2366 -15534.5712 318.0317 -15515.8076 -15515.5092 314.0109 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 241.6762 726.4546 299.1022 38.3450 -22891.9919 1661.2717 6.6021 0.0000 4384.4140 -15534.1262 316.0263 -15515.3941 -15515.2670 316.2559 PRESSURE: 82250 0 0 0 0 0 0 0 0 0 GPRESSURE: 82250 0 0 0 0 0 0 0 0 0 PRESSAVG: 82250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82250 0 0 0 0 0 0 0 0 0 ENERGY: 82250 236.4487 731.0715 307.0789 48.3897 -22798.6586 1593.0513 5.4310 0.0000 4343.3498 -15533.8377 313.0664 -15514.9916 -15515.3072 315.9687 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 242.9913 746.2263 310.8820 45.4084 -22905.6046 1620.3464 3.0222 0.0000 4401.9032 -15534.8248 317.2869 -15516.1621 -15515.6345 314.4379 PRESSURE: 82350 0 0 0 0 0 0 0 0 0 GPRESSURE: 82350 0 0 0 0 0 0 0 0 0 PRESSAVG: 82350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82350 0 0 0 0 0 0 0 0 0 ENERGY: 82350 230.5422 746.6454 309.3188 48.9265 -22874.8065 1632.0847 4.7973 0.0000 4369.3885 -15533.1030 314.9433 -15514.2309 -15514.8609 318.1687 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 244.7997 730.2436 319.4342 43.7866 -22868.8976 1596.6612 4.6894 0.0000 4395.9653 -15533.3175 316.8589 -15514.7796 -15514.8340 318.3985 PRESSURE: 82450 0 0 0 0 0 0 0 0 0 GPRESSURE: 82450 0 0 0 0 0 0 0 0 0 PRESSAVG: 82450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82450 0 0 0 0 0 0 0 0 0 ENERGY: 82450 238.7810 690.3772 300.3071 50.4545 -22722.1275 1465.0188 5.1678 0.0000 4437.7446 -15534.2765 319.8703 -15516.2935 -15514.7035 317.6720 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 TIMING: 82500 CPU: 11717.4, 0.141988/step Wall: 11730.7, 0.142633/step, 16.5414 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 82500 260.8848 720.5761 329.6935 47.2258 -22872.5494 1590.1080 5.3774 0.0000 4385.5291 -15533.1547 316.1067 -15514.7045 -15515.0813 314.7931 PRESSURE: 82550 0 0 0 0 0 0 0 0 0 GPRESSURE: 82550 0 0 0 0 0 0 0 0 0 PRESSAVG: 82550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82550 0 0 0 0 0 0 0 0 0 ENERGY: 82550 243.7074 721.5798 315.3288 44.1161 -22879.1144 1589.1165 2.3229 0.0000 4426.8942 -15536.0487 319.0882 -15518.2885 -15515.7367 315.7359 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 218.9339 689.6958 326.7641 45.3973 -22898.4428 1681.8642 3.2540 0.0000 4397.5269 -15535.0067 316.9715 -15516.8295 -15515.5966 315.5367 PRESSURE: 82650 0 0 0 0 0 0 0 0 0 GPRESSURE: 82650 0 0 0 0 0 0 0 0 0 PRESSAVG: 82650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82650 0 0 0 0 0 0 0 0 0 ENERGY: 82650 233.3634 756.5285 312.0476 44.8717 -23067.7645 1765.0607 6.0465 0.0000 4417.3923 -15532.4537 318.4033 -15513.4590 -15514.9999 317.3306 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 259.6435 738.2298 315.1645 50.3987 -22897.2470 1652.5665 4.2015 0.0000 4344.6774 -15532.3651 313.1621 -15513.3233 -15515.1752 317.2171 PRESSURE: 82750 0 0 0 0 0 0 0 0 0 GPRESSURE: 82750 0 0 0 0 0 0 0 0 0 PRESSAVG: 82750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82750 0 0 0 0 0 0 0 0 0 ENERGY: 82750 233.2986 728.5264 288.3008 42.4082 -22756.7204 1575.2951 5.2226 0.0000 4348.9473 -15534.7214 313.4699 -15516.1093 -15515.9438 315.3583 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 259.6241 724.5897 306.7965 43.7191 -22916.3879 1619.6366 5.8091 0.0000 4421.7954 -15534.4174 318.7207 -15515.7160 -15515.4626 314.2650 PRESSURE: 82850 0 0 0 0 0 0 0 0 0 GPRESSURE: 82850 0 0 0 0 0 0 0 0 0 PRESSAVG: 82850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82850 0 0 0 0 0 0 0 0 0 ENERGY: 82850 235.5752 710.9434 318.9904 44.4405 -22776.8455 1622.9666 8.0459 0.0000 4303.3592 -15532.5243 310.1839 -15513.4762 -15515.0857 313.7805 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 222.6407 722.3564 302.8605 35.8396 -22584.1292 1460.1274 5.4213 0.0000 4300.5603 -15534.3231 309.9821 -15516.1666 -15514.8067 311.1810 PRESSURE: 82950 0 0 0 0 0 0 0 0 0 GPRESSURE: 82950 0 0 0 0 0 0 0 0 0 PRESSAVG: 82950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82950 0 0 0 0 0 0 0 0 0 ENERGY: 82950 231.0178 707.9591 318.4544 41.7117 -22817.7314 1583.7771 6.0358 0.0000 4395.0790 -15533.6965 316.7950 -15515.0556 -15515.7557 312.6357 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 11788.6, 0.1424/step Wall: 11801.9, 0.142382/step, 16.4926 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 83000 244.5407 717.6950 317.3038 45.0160 -22828.5145 1558.8626 2.6889 0.0000 4408.9948 -15533.4126 317.7981 -15514.5994 -15515.5367 317.9026 PRESSURE: 83050 0 0 0 0 0 0 0 0 0 GPRESSURE: 83050 0 0 0 0 0 0 0 0 0 PRESSAVG: 83050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83050 0 0 0 0 0 0 0 0 0 ENERGY: 83050 237.4464 716.7655 299.0058 40.1107 -22838.8748 1619.5944 3.6322 0.0000 4387.4309 -15534.8889 316.2437 -15516.3272 -15515.5792 317.4672 PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 245.1763 760.0874 284.5205 33.9898 -22872.9708 1512.8046 2.9192 0.0000 4498.9758 -15534.4973 324.2838 -15515.6791 -15515.7757 316.4946 PRESSURE: 83150 0 0 0 0 0 0 0 0 0 GPRESSURE: 83150 0 0 0 0 0 0 0 0 0 PRESSAVG: 83150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83150 0 0 0 0 0 0 0 0 0 ENERGY: 83150 236.6932 698.7583 296.1252 43.0448 -22823.6177 1600.4730 3.6878 0.0000 4410.5788 -15534.2566 317.9122 -15515.5490 -15515.6445 317.5433 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 232.9808 714.7856 292.1780 40.6181 -22884.9783 1669.6588 3.4599 0.0000 4396.8957 -15534.4014 316.9260 -15516.2618 -15514.8386 317.0884 PRESSURE: 83250 0 0 0 0 0 0 0 0 0 GPRESSURE: 83250 0 0 0 0 0 0 0 0 0 PRESSAVG: 83250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83250 0 0 0 0 0 0 0 0 0 ENERGY: 83250 244.3199 746.3918 314.5311 35.8014 -22797.3827 1504.4406 2.2548 0.0000 4415.6215 -15534.0217 318.2757 -15515.7537 -15515.1553 317.2422 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 253.8751 730.8389 328.5242 45.9178 -22816.7456 1603.6782 10.0010 0.0000 4311.7111 -15532.1993 310.7859 -15513.2268 -15515.6217 315.1647 PRESSURE: 83350 0 0 0 0 0 0 0 0 0 GPRESSURE: 83350 0 0 0 0 0 0 0 0 0 PRESSAVG: 83350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83350 0 0 0 0 0 0 0 0 0 ENERGY: 83350 226.7759 699.3772 325.2675 43.3243 -22743.3000 1535.4451 4.6989 0.0000 4374.3077 -15534.1034 315.2978 -15516.1228 -15514.9874 313.8027 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 256.3680 687.0596 307.3468 45.8795 -22769.3011 1591.4287 6.9151 0.0000 4339.7683 -15534.5352 312.8082 -15516.6313 -15515.0675 315.5279 PRESSURE: 83450 0 0 0 0 0 0 0 0 0 GPRESSURE: 83450 0 0 0 0 0 0 0 0 0 PRESSAVG: 83450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83450 0 0 0 0 0 0 0 0 0 ENERGY: 83450 251.4135 699.1751 312.9956 49.3871 -22824.1102 1639.7745 3.5322 0.0000 4333.9471 -15533.8850 312.3887 -15516.0559 -15514.6960 313.7267 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 TIMING: 83500 CPU: 11860, 0.142646/step Wall: 11873.3, 0.142629/step, 16.5014 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 83500 234.0590 704.0958 295.1643 44.7535 -22739.4501 1537.7612 2.4901 0.0000 4387.9002 -15533.2259 316.2776 -15515.1949 -15515.3078 314.0981 PRESSURE: 83550 0 0 0 0 0 0 0 0 0 GPRESSURE: 83550 0 0 0 0 0 0 0 0 0 PRESSAVG: 83550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83550 0 0 0 0 0 0 0 0 0 ENERGY: 83550 254.4557 712.9341 325.5080 50.4632 -22758.8387 1583.9870 2.7848 0.0000 4295.8553 -15532.8506 309.6430 -15514.5540 -15515.4038 312.9953 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 241.8890 686.6997 299.5827 35.2770 -22919.4826 1722.4183 3.8147 0.0000 4395.5803 -15534.2208 316.8311 -15516.1984 -15515.4761 312.4449 PRESSURE: 83650 0 0 0 0 0 0 0 0 0 GPRESSURE: 83650 0 0 0 0 0 0 0 0 0 PRESSAVG: 83650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83650 0 0 0 0 0 0 0 0 0 ENERGY: 83650 234.3499 697.6484 309.3521 51.1984 -22934.9612 1724.0808 4.8286 0.0000 4380.6903 -15532.8126 315.7579 -15514.3128 -15515.2874 315.7360 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 247.9898 713.2242 310.0364 37.1408 -22686.4621 1452.9665 5.9455 0.0000 4384.3311 -15534.8278 316.0203 -15517.1479 -15515.4137 314.8435 PRESSURE: 83750 0 0 0 0 0 0 0 0 0 GPRESSURE: 83750 0 0 0 0 0 0 0 0 0 PRESSAVG: 83750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83750 0 0 0 0 0 0 0 0 0 ENERGY: 83750 241.4117 734.2583 316.1334 49.5992 -22875.6915 1632.0621 3.1716 0.0000 4365.6677 -15533.3876 314.6751 -15515.2604 -15515.1613 314.0333 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 252.3422 707.7614 319.5225 44.8424 -22706.7257 1547.5898 2.1362 0.0000 4299.6431 -15532.8881 309.9160 -15514.7247 -15515.1102 314.4445 PRESSURE: 83850 0 0 0 0 0 0 0 0 0 GPRESSURE: 83850 0 0 0 0 0 0 0 0 0 PRESSAVG: 83850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83850 0 0 0 0 0 0 0 0 0 ENERGY: 83850 228.0737 694.7127 299.5681 41.6013 -22726.9177 1533.7001 2.2421 0.0000 4392.6539 -15534.3658 316.6202 -15516.4151 -15515.8266 314.4089 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 245.6594 732.7371 307.7954 40.6783 -22818.5203 1580.6874 2.2137 0.0000 4376.6113 -15532.1378 315.4639 -15513.4418 -15515.3789 315.5167 PRESSURE: 83950 0 0 0 0 0 0 0 0 0 GPRESSURE: 83950 0 0 0 0 0 0 0 0 0 PRESSAVG: 83950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83950 0 0 0 0 0 0 0 0 0 ENERGY: 83950 223.0855 727.4888 296.2487 34.7379 -22754.4410 1573.1347 3.8404 0.0000 4363.0983 -15532.8068 314.4899 -15514.2954 -15515.2727 316.1650 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 11931.3, 0.14265/step Wall: 11944.6, 0.142629/step, 16.4816 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 84000 221.9820 703.7025 303.7464 38.2544 -22727.6194 1530.6044 5.2981 0.0000 4390.6400 -15533.3916 316.4750 -15515.3851 -15514.8759 314.0288 PRESSURE: 84050 0 0 0 0 0 0 0 0 0 GPRESSURE: 84050 0 0 0 0 0 0 0 0 0 PRESSAVG: 84050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84050 0 0 0 0 0 0 0 0 0 ENERGY: 84050 232.5306 693.4454 298.8828 44.0621 -22698.9005 1565.0277 5.3533 0.0000 4326.6322 -15532.9666 311.8614 -15514.8854 -15515.1566 313.2731 PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 237.9206 705.7584 312.6182 46.5729 -22750.9100 1539.9975 2.8668 0.0000 4370.8315 -15534.3441 315.0473 -15516.6986 -15515.7367 312.9343 PRESSURE: 84150 0 0 0 0 0 0 0 0 0 GPRESSURE: 84150 0 0 0 0 0 0 0 0 0 PRESSAVG: 84150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84150 0 0 0 0 0 0 0 0 0 ENERGY: 84150 231.9304 716.4436 295.0072 41.3149 -22869.4781 1680.1164 5.0059 0.0000 4366.3179 -15533.3418 314.7219 -15515.0042 -15515.6352 317.0553 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 236.2008 736.8009 297.6329 40.2856 -22734.0045 1503.8949 5.5897 0.0000 4380.5050 -15533.0947 315.7445 -15514.8025 -15515.5150 316.3141 PRESSURE: 84250 0 0 0 0 0 0 0 0 0 GPRESSURE: 84250 0 0 0 0 0 0 0 0 0 PRESSAVG: 84250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84250 0 0 0 0 0 0 0 0 0 ENERGY: 84250 248.3334 691.1805 306.1854 47.8802 -22786.6525 1582.9759 2.8000 0.0000 4374.3038 -15532.9932 315.2975 -15514.7133 -15515.1397 315.0584 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 229.9675 669.1292 317.8950 39.6729 -22891.6476 1717.6904 2.1005 0.0000 4380.8889 -15534.3033 315.7722 -15516.3194 -15515.3763 315.4274 PRESSURE: 84350 0 0 0 0 0 0 0 0 0 GPRESSURE: 84350 0 0 0 0 0 0 0 0 0 PRESSAVG: 84350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84350 0 0 0 0 0 0 0 0 0 ENERGY: 84350 215.0867 733.5675 303.6254 40.4236 -22842.4811 1654.9128 4.5484 0.0000 4356.9441 -15533.3725 314.0463 -15515.1581 -15515.2771 315.5488 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 233.1726 715.4163 301.9577 53.4277 -22775.5763 1609.4219 1.5373 0.0000 4328.4282 -15532.2146 311.9909 -15513.6269 -15515.1726 316.4177 PRESSURE: 84450 0 0 0 0 0 0 0 0 0 GPRESSURE: 84450 0 0 0 0 0 0 0 0 0 PRESSAVG: 84450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84450 0 0 0 0 0 0 0 0 0 ENERGY: 84450 226.4725 708.5261 318.8456 48.1629 -22885.5085 1664.6724 2.8707 0.0000 4380.1315 -15535.8268 315.7176 -15518.3698 -15515.5351 316.2364 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 TIMING: 84500 CPU: 12002.4, 0.142298/step Wall: 12016, 0.142942/step, 16.4979 hours remaining, 22832 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 84500 219.8220 678.6601 308.5013 36.6535 -22785.0374 1591.2392 6.2915 0.0000 4408.5956 -15535.2743 317.7693 -15517.6872 -15515.1576 313.9723 PRESSURE: 84550 0 0 0 0 0 0 0 0 0 GPRESSURE: 84550 0 0 0 0 0 0 0 0 0 PRESSAVG: 84550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84550 0 0 0 0 0 0 0 0 0 ENERGY: 84550 237.0277 732.3348 304.6003 40.6887 -22786.2932 1542.6746 5.9870 0.0000 4389.0037 -15533.9763 316.3571 -15516.1759 -15515.1500 316.8465 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 234.3549 743.4484 303.4510 41.2325 -22825.8320 1649.5791 6.1922 0.0000 4314.7240 -15532.8500 311.0031 -15514.3202 -15515.3433 315.1221 PRESSURE: 84650 0 0 0 0 0 0 0 0 0 GPRESSURE: 84650 0 0 0 0 0 0 0 0 0 PRESSAVG: 84650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84650 0 0 0 0 0 0 0 0 0 ENERGY: 84650 246.9360 698.2721 306.7074 39.7652 -22828.5690 1649.3200 1.8921 0.0000 4352.1217 -15533.5547 313.6987 -15515.0899 -15515.6924 316.2745 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 234.9232 699.1903 301.3947 35.6524 -22757.0940 1581.3174 2.0314 0.0000 4368.3636 -15534.2209 314.8694 -15516.1113 -15515.2614 314.2927 PRESSURE: 84750 0 0 0 0 0 0 0 0 0 GPRESSURE: 84750 0 0 0 0 0 0 0 0 0 PRESSAVG: 84750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84750 0 0 0 0 0 0 0 0 0 ENERGY: 84750 230.5433 725.3719 314.2746 38.1517 -22704.9534 1513.8901 3.7729 0.0000 4346.1384 -15532.8106 313.2674 -15514.0537 -15515.7747 313.4736 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 226.7792 726.8801 319.2524 45.6527 -22886.2327 1642.2798 4.6936 0.0000 4386.3235 -15534.3716 316.1639 -15515.8811 -15515.6778 316.6537 PRESSURE: 84850 0 0 0 0 0 0 0 0 0 GPRESSURE: 84850 0 0 0 0 0 0 0 0 0 PRESSAVG: 84850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84850 0 0 0 0 0 0 0 0 0 ENERGY: 84850 233.0209 680.5061 317.0722 34.6264 -22911.0081 1632.9784 8.5849 0.0000 4468.5956 -15535.6237 322.0940 -15517.4548 -15515.5670 317.8932 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 243.8332 660.1785 298.5152 43.8428 -22773.6324 1632.5842 5.0546 0.0000 4354.9064 -15534.7175 313.8994 -15516.4439 -15515.1928 316.6660 PRESSURE: 84950 0 0 0 0 0 0 0 0 0 GPRESSURE: 84950 0 0 0 0 0 0 0 0 0 PRESSAVG: 84950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84950 0 0 0 0 0 0 0 0 0 ENERGY: 84950 233.7208 693.8147 296.1577 38.7024 -22861.1412 1615.4742 5.1097 0.0000 4443.4799 -15534.6818 320.2837 -15516.2830 -15515.5953 315.6341 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 12073.4, 0.14187/step Wall: 12087, 0.141849/step, 16.352 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 85000 207.3665 723.1472 303.0761 38.9760 -22787.0988 1640.7584 3.0754 0.0000 4337.0576 -15533.6417 312.6129 -15514.9976 -15515.2195 315.2643 PRESSURE: 85050 0 0 0 0 0 0 0 0 0 GPRESSURE: 85050 0 0 0 0 0 0 0 0 0 PRESSAVG: 85050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85050 0 0 0 0 0 0 0 0 0 ENERGY: 85050 261.0395 699.6967 310.1353 43.3761 -22836.8040 1689.5258 6.4223 0.0000 4292.9015 -15533.7068 309.4301 -15515.2711 -15515.4223 313.2168 PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 213.0728 717.6471 306.2413 48.7068 -22803.1564 1630.5575 3.2023 0.0000 4349.8035 -15533.9252 313.5316 -15515.6267 -15515.3226 313.0690 PRESSURE: 85150 0 0 0 0 0 0 0 0 0 GPRESSURE: 85150 0 0 0 0 0 0 0 0 0 PRESSAVG: 85150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85150 0 0 0 0 0 0 0 0 0 ENERGY: 85150 252.4901 717.6459 299.9377 39.3730 -22745.3943 1578.4656 4.1818 0.0000 4321.0004 -15532.2998 311.4555 -15513.2977 -15515.3768 312.8101 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 247.0620 712.6471 292.5313 35.3893 -22677.1608 1544.0981 1.6143 0.0000 4310.6746 -15533.1441 310.7112 -15514.6089 -15514.9686 312.0368 PRESSURE: 85250 0 0 0 0 0 0 0 0 0 GPRESSURE: 85250 0 0 0 0 0 0 0 0 0 PRESSAVG: 85250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85250 0 0 0 0 0 0 0 0 0 ENERGY: 85250 220.2835 734.1271 288.1100 47.8742 -22740.3520 1571.9332 2.0394 0.0000 4343.0675 -15532.9170 313.0460 -15514.3625 -15515.4322 313.2678 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 234.9289 702.6587 297.2460 40.1158 -22709.0997 1544.7285 2.3432 0.0000 4353.5676 -15533.5112 313.8029 -15515.3223 -15515.2429 314.1275 PRESSURE: 85350 0 0 0 0 0 0 0 0 0 GPRESSURE: 85350 0 0 0 0 0 0 0 0 0 PRESSAVG: 85350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85350 0 0 0 0 0 0 0 0 0 ENERGY: 85350 246.4748 710.3769 297.8109 37.4078 -22617.6520 1501.6581 5.2026 0.0000 4284.5445 -15534.1764 308.8277 -15516.0883 -15515.5598 310.7625 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 231.4503 742.9599 311.8426 44.1079 -22728.5016 1544.4899 5.6221 0.0000 4314.7361 -15533.2929 311.0039 -15515.0167 -15515.1792 309.3137 PRESSURE: 85450 0 0 0 0 0 0 0 0 0 GPRESSURE: 85450 0 0 0 0 0 0 0 0 0 PRESSAVG: 85450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85450 0 0 0 0 0 0 0 0 0 ENERGY: 85450 213.1732 724.3150 310.7002 49.4988 -22813.6274 1643.5470 4.2302 0.0000 4335.1250 -15533.0380 312.4736 -15514.6672 -15515.5813 312.4513 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 TIMING: 85500 CPU: 12144, 0.141243/step Wall: 12157.6, 0.141226/step, 16.2606 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 85500 226.1085 709.7045 299.4155 40.2740 -22756.5452 1578.5130 2.1517 0.0000 4366.5549 -15533.8231 314.7390 -15515.6786 -15514.9645 312.6849 PRESSURE: 85550 0 0 0 0 0 0 0 0 0 GPRESSURE: 85550 0 0 0 0 0 0 0 0 0 PRESSAVG: 85550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85550 0 0 0 0 0 0 0 0 0 ENERGY: 85550 252.0183 678.7521 291.1360 36.6415 -22806.1852 1557.2446 3.6036 0.0000 4451.3892 -15535.4000 320.8538 -15517.5571 -15515.8953 313.9909 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 226.0570 687.7690 303.2423 46.1025 -22615.3484 1480.4468 2.9436 0.0000 4334.5328 -15534.2544 312.4309 -15516.2581 -15515.1992 314.3235 PRESSURE: 85650 0 0 0 0 0 0 0 0 0 GPRESSURE: 85650 0 0 0 0 0 0 0 0 0 PRESSAVG: 85650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85650 0 0 0 0 0 0 0 0 0 ENERGY: 85650 225.1200 704.9050 299.9571 40.2769 -22731.9580 1606.7813 0.8702 0.0000 4320.1920 -15533.8556 311.3972 -15515.7750 -15515.2369 312.3484 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 238.3335 702.3916 301.2888 49.4329 -22724.4552 1483.9935 2.8650 0.0000 4411.4021 -15534.7479 317.9716 -15516.7285 -15515.2397 314.3582 PRESSURE: 85750 0 0 0 0 0 0 0 0 0 GPRESSURE: 85750 0 0 0 0 0 0 0 0 0 PRESSAVG: 85750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85750 0 0 0 0 0 0 0 0 0 ENERGY: 85750 246.1706 692.3627 303.9326 51.7614 -22815.4464 1621.6584 4.9650 0.0000 4361.9615 -15532.6344 314.4079 -15514.0264 -15515.2981 315.0938 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 231.7235 722.5692 297.7338 43.1790 -22803.6961 1597.2241 2.1396 0.0000 4374.0504 -15535.0765 315.2793 -15517.2345 -15515.5816 313.9821 PRESSURE: 85850 0 0 0 0 0 0 0 0 0 GPRESSURE: 85850 0 0 0 0 0 0 0 0 0 PRESSAVG: 85850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85850 0 0 0 0 0 0 0 0 0 ENERGY: 85850 232.6755 672.4958 304.1226 48.2402 -22875.7386 1691.8522 3.5239 0.0000 4388.9349 -15533.8935 316.3521 -15515.7028 -15515.3913 314.4010 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 225.2415 680.7873 292.1634 41.6392 -22764.1685 1566.3976 1.8821 0.0000 4421.1711 -15534.8862 318.6757 -15517.2023 -15515.1059 314.8637 PRESSURE: 85950 0 0 0 0 0 0 0 0 0 GPRESSURE: 85950 0 0 0 0 0 0 0 0 0 PRESSAVG: 85950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85950 0 0 0 0 0 0 0 0 0 ENERGY: 85950 223.2421 709.5319 313.0953 37.0441 -22803.1983 1641.0745 3.5821 0.0000 4343.3362 -15532.2921 313.0654 -15513.6450 -15515.4809 313.8953 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 12214.9, 0.141844/step Wall: 12228.5, 0.141829/step, 16.3103 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 86000 238.5542 697.8823 316.5590 39.4740 -22859.4383 1689.1564 2.0846 0.0000 4342.5472 -15533.1806 313.0085 -15514.7750 -15515.2043 314.3494 PRESSURE: 86050 0 0 0 0 0 0 0 0 0 GPRESSURE: 86050 0 0 0 0 0 0 0 0 0 PRESSAVG: 86050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86050 0 0 0 0 0 0 0 0 0 ENERGY: 86050 232.3391 700.8886 304.1913 41.9768 -22796.7346 1619.1732 2.2435 0.0000 4361.7574 -15534.1645 314.3932 -15515.8926 -15515.5284 316.0508 PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 255.4324 724.4260 305.3473 42.7198 -22805.4584 1560.4451 2.1831 0.0000 4383.1994 -15531.7054 315.9387 -15512.4481 -15515.4212 312.9254 PRESSURE: 86150 0 0 0 0 0 0 0 0 0 GPRESSURE: 86150 0 0 0 0 0 0 0 0 0 PRESSAVG: 86150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86150 0 0 0 0 0 0 0 0 0 ENERGY: 86150 226.7289 684.1188 317.2094 41.6326 -22788.5783 1600.8113 2.2343 0.0000 4381.1574 -15534.6857 315.7915 -15516.6220 -15515.1371 315.4665 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 240.2528 668.0034 303.2269 37.3295 -22681.5667 1553.9719 2.5185 0.0000 4341.7629 -15534.5008 312.9520 -15516.2129 -15515.4523 314.6360 PRESSURE: 86250 0 0 0 0 0 0 0 0 0 GPRESSURE: 86250 0 0 0 0 0 0 0 0 0 PRESSAVG: 86250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86250 0 0 0 0 0 0 0 0 0 ENERGY: 86250 242.6015 704.2464 319.7711 48.8636 -22858.2031 1674.8067 6.1171 0.0000 4328.9621 -15532.8346 312.0293 -15513.9800 -15515.4704 312.3986 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 229.6754 681.1152 298.6478 34.8548 -22730.6433 1572.6392 3.3329 0.0000 4375.9441 -15534.4340 315.4158 -15516.4696 -15515.2555 311.5370 PRESSURE: 86350 0 0 0 0 0 0 0 0 0 GPRESSURE: 86350 0 0 0 0 0 0 0 0 0 PRESSAVG: 86350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86350 0 0 0 0 0 0 0 0 0 ENERGY: 86350 241.1035 700.2387 296.4116 41.9714 -22944.4703 1698.0688 4.9151 0.0000 4427.4639 -15534.2972 319.1293 -15516.3779 -15515.4371 314.4471 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 227.0987 718.3608 303.2808 37.4566 -22674.2138 1523.3284 4.6009 0.0000 4326.8880 -15533.1997 311.8798 -15515.1490 -15515.0931 314.2756 PRESSURE: 86450 0 0 0 0 0 0 0 0 0 GPRESSURE: 86450 0 0 0 0 0 0 0 0 0 PRESSAVG: 86450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86450 0 0 0 0 0 0 0 0 0 ENERGY: 86450 254.3048 700.9646 308.8058 40.8156 -22918.1702 1674.5309 3.1345 0.0000 4401.3622 -15534.2519 317.2479 -15516.2846 -15515.8767 312.8060 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 TIMING: 86500 CPU: 12285.7, 0.141632/step Wall: 12299.6, 0.142278/step, 16.3423 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 86500 239.4888 707.0486 308.8731 49.4021 -22843.7075 1558.8596 4.8016 0.0000 4441.3664 -15533.8674 320.1314 -15515.5919 -15515.2745 314.9464 PRESSURE: 86550 0 0 0 0 0 0 0 0 0 GPRESSURE: 86550 0 0 0 0 0 0 0 0 0 PRESSAVG: 86550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86550 0 0 0 0 0 0 0 0 0 ENERGY: 86550 237.6571 720.3197 313.7391 48.2749 -22866.7117 1673.0024 5.9226 0.0000 4335.5093 -15532.2866 312.5013 -15513.6327 -15514.9849 316.3692 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 238.0197 744.6415 310.3135 40.9400 -22784.7069 1634.8463 2.4166 0.0000 4281.0159 -15532.5133 308.5734 -15513.9329 -15515.1115 313.8343 PRESSURE: 86650 0 0 0 0 0 0 0 0 0 GPRESSURE: 86650 0 0 0 0 0 0 0 0 0 PRESSAVG: 86650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86650 0 0 0 0 0 0 0 0 0 ENERGY: 86650 218.2954 707.2981 318.5619 42.5334 -22799.5192 1628.8445 7.1756 0.0000 4343.2410 -15533.5694 313.0586 -15515.4070 -15514.9367 313.3197 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 247.0210 706.5220 308.8506 42.6650 -22842.0350 1610.2641 3.0888 0.0000 4390.0085 -15533.6149 316.4295 -15515.5278 -15514.8830 313.0730 PRESSURE: 86750 0 0 0 0 0 0 0 0 0 GPRESSURE: 86750 0 0 0 0 0 0 0 0 0 PRESSAVG: 86750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86750 0 0 0 0 0 0 0 0 0 ENERGY: 86750 227.0210 722.2104 308.8860 38.8978 -22855.1498 1663.0604 6.3035 0.0000 4355.8080 -15532.9627 313.9644 -15514.7901 -15514.7769 315.3300 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 239.5170 702.1054 312.9880 29.0038 -22748.6854 1577.2708 5.0997 0.0000 4349.5301 -15533.1706 313.5119 -15515.3171 -15515.2294 315.0036 PRESSURE: 86850 0 0 0 0 0 0 0 0 0 GPRESSURE: 86850 0 0 0 0 0 0 0 0 0 PRESSAVG: 86850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86850 0 0 0 0 0 0 0 0 0 ENERGY: 86850 228.9192 670.8926 303.6277 45.2828 -22822.2142 1630.9966 6.4022 0.0000 4401.9040 -15534.1891 317.2870 -15516.5688 -15515.4691 312.1641 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 233.0535 719.3793 301.4972 33.2523 -22714.1989 1546.3986 5.8602 0.0000 4342.0445 -15532.7133 312.9723 -15514.6353 -15515.1715 313.8720 PRESSURE: 86950 0 0 0 0 0 0 0 0 0 GPRESSURE: 86950 0 0 0 0 0 0 0 0 0 PRESSAVG: 86950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86950 0 0 0 0 0 0 0 0 0 ENERGY: 86950 213.3786 707.8608 312.0278 37.2158 -22850.3608 1669.0230 2.0426 0.0000 4374.8208 -15533.9914 315.3348 -15515.8943 -15516.1516 315.0351 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 12356.7, 0.141856/step Wall: 12370.5, 0.141836/step, 16.2717 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 87000 222.1844 692.9920 299.1089 48.1871 -22848.9340 1647.6485 2.8217 0.0000 4402.7770 -15533.2143 317.3499 -15515.4521 -15514.8023 314.5208 PRESSURE: 87050 0 0 0 0 0 0 0 0 0 GPRESSURE: 87050 0 0 0 0 0 0 0 0 0 PRESSAVG: 87050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87050 0 0 0 0 0 0 0 0 0 ENERGY: 87050 229.8015 703.0961 308.5654 44.4083 -22798.9692 1587.6540 4.1600 0.0000 4389.0883 -15532.1956 316.3632 -15514.0104 -15514.8934 315.7490 PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 236.9660 712.0782 311.7263 37.8150 -22792.7992 1614.3156 0.8075 0.0000 4345.9446 -15533.1461 313.2534 -15515.1343 -15515.0974 315.8110 PRESSURE: 87150 0 0 0 0 0 0 0 0 0 GPRESSURE: 87150 0 0 0 0 0 0 0 0 0 PRESSAVG: 87150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87150 0 0 0 0 0 0 0 0 0 ENERGY: 87150 233.0228 701.5622 306.4819 38.6602 -22842.1747 1653.7690 3.4885 0.0000 4371.7317 -15533.4583 315.1121 -15515.5546 -15515.4779 316.7090 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 221.4374 711.7074 298.3057 41.5377 -22694.3089 1566.2927 2.5609 0.0000 4320.3419 -15532.1252 311.4080 -15513.8157 -15515.0158 314.7155 PRESSURE: 87250 0 0 0 0 0 0 0 0 0 GPRESSURE: 87250 0 0 0 0 0 0 0 0 0 PRESSAVG: 87250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87250 0 0 0 0 0 0 0 0 0 ENERGY: 87250 246.8898 722.3547 310.2674 34.1085 -22795.7422 1624.6616 2.4275 0.0000 4322.4167 -15532.6160 311.5575 -15514.3156 -15515.1574 312.3459 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 223.5309 699.3518 298.2861 39.9176 -22764.9536 1608.8751 3.0250 0.0000 4357.5085 -15534.4587 314.0869 -15516.9802 -15515.1522 312.4715 PRESSURE: 87350 0 0 0 0 0 0 0 0 0 GPRESSURE: 87350 0 0 0 0 0 0 0 0 0 PRESSAVG: 87350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87350 0 0 0 0 0 0 0 0 0 ENERGY: 87350 230.3925 720.1383 312.6480 46.2376 -22816.8790 1593.5330 7.3245 0.0000 4373.8492 -15532.7558 315.2648 -15514.8327 -15514.7876 313.7925 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 249.6099 721.6725 320.8417 41.5880 -22756.1503 1554.8065 5.8263 0.0000 4330.0167 -15531.7887 312.1054 -15513.3431 -15515.5507 314.6662 PRESSURE: 87450 0 0 0 0 0 0 0 0 0 GPRESSURE: 87450 0 0 0 0 0 0 0 0 0 PRESSAVG: 87450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87450 0 0 0 0 0 0 0 0 0 ENERGY: 87450 233.4015 710.7097 299.1842 41.5794 -22767.1373 1585.0921 1.8312 0.0000 4361.6695 -15533.6696 314.3869 -15515.8168 -15515.5068 312.1308 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 TIMING: 87500 CPU: 12427.7, 0.14206/step Wall: 12441.6, 0.142055/step, 16.2771 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 87500 232.4741 709.0621 318.5054 43.7184 -22866.4921 1638.0785 4.8067 0.0000 4386.8493 -15532.9976 316.2018 -15514.9637 -15514.9791 314.6309 PRESSURE: 87550 0 0 0 0 0 0 0 0 0 GPRESSURE: 87550 0 0 0 0 0 0 0 0 0 PRESSAVG: 87550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87550 0 0 0 0 0 0 0 0 0 ENERGY: 87550 247.7008 670.8533 306.6787 47.6951 -22856.7969 1645.3665 3.7031 0.0000 4400.7486 -15534.0508 317.2037 -15516.3384 -15515.4135 316.7514 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 239.6001 717.1208 296.7065 45.3083 -22642.2362 1495.9518 1.9081 0.0000 4313.3766 -15532.2639 310.9059 -15513.9443 -15515.1603 314.2512 PRESSURE: 87650 0 0 0 0 0 0 0 0 0 GPRESSURE: 87650 0 0 0 0 0 0 0 0 0 PRESSAVG: 87650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87650 0 0 0 0 0 0 0 0 0 ENERGY: 87650 214.7758 711.1483 302.7723 43.8061 -22777.4376 1657.7405 5.2131 0.0000 4307.7620 -15534.2194 310.5012 -15516.1571 -15515.4338 312.4119 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 212.6426 704.8851 302.4941 40.6668 -22773.6153 1639.4952 4.9298 0.0000 4334.3705 -15534.1314 312.4192 -15516.2765 -15515.0643 312.4814 PRESSURE: 87750 0 0 0 0 0 0 0 0 0 GPRESSURE: 87750 0 0 0 0 0 0 0 0 0 PRESSAVG: 87750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87750 0 0 0 0 0 0 0 0 0 ENERGY: 87750 241.1918 717.5007 312.1816 35.0471 -22775.3664 1592.3099 4.3448 0.0000 4339.2194 -15533.5712 312.7687 -15515.5787 -15515.1687 312.1080 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 227.1558 686.6129 306.4545 42.9713 -22814.7779 1638.1810 4.6820 0.0000 4375.1236 -15533.5969 315.3566 -15515.5890 -15515.4410 313.4762 PRESSURE: 87850 0 0 0 0 0 0 0 0 0 GPRESSURE: 87850 0 0 0 0 0 0 0 0 0 PRESSAVG: 87850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87850 0 0 0 0 0 0 0 0 0 ENERGY: 87850 229.6993 705.8244 309.9907 41.5520 -22810.5437 1601.1783 6.8262 0.0000 4381.6388 -15533.8339 315.8262 -15515.6936 -15515.8124 312.7074 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 233.6678 689.7564 313.6600 34.4449 -22892.5959 1680.5254 2.2715 0.0000 4403.9624 -15534.3073 317.4353 -15516.0792 -15515.9004 313.4885 PRESSURE: 87950 0 0 0 0 0 0 0 0 0 GPRESSURE: 87950 0 0 0 0 0 0 0 0 0 PRESSAVG: 87950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87950 0 0 0 0 0 0 0 0 0 ENERGY: 87950 246.0223 673.2833 304.3174 34.3963 -22901.7381 1686.2721 6.8617 0.0000 4416.2074 -15534.3776 318.3179 -15516.2693 -15515.2589 315.4875 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 12498.5, 0.141696/step Wall: 12512.4, 0.141675/step, 16.214 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 88000 240.8518 708.8540 324.1994 39.7637 -22809.0898 1602.1735 5.7808 0.0000 4354.6841 -15532.7824 313.8834 -15514.4930 -15514.9114 316.4805 PRESSURE: 88050 0 0 0 0 0 0 0 0 0 GPRESSURE: 88050 0 0 0 0 0 0 0 0 0 PRESSAVG: 88050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88050 0 0 0 0 0 0 0 0 0 ENERGY: 88050 222.2044 691.8812 310.9457 46.2130 -22842.0783 1696.0246 6.1375 0.0000 4334.3795 -15534.2924 312.4198 -15516.2812 -15515.3477 311.7456 PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 237.4543 724.7387 301.8189 38.5286 -22759.2667 1543.5036 3.5511 0.0000 4376.8432 -15532.8283 315.4806 -15514.4104 -15514.8431 316.9924 PRESSURE: 88150 0 0 0 0 0 0 0 0 0 GPRESSURE: 88150 0 0 0 0 0 0 0 0 0 PRESSAVG: 88150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88150 0 0 0 0 0 0 0 0 0 ENERGY: 88150 246.9463 694.2292 298.6452 37.8383 -22842.9774 1638.3208 4.1501 0.0000 4390.2473 -15532.6003 316.4467 -15514.1130 -15515.2239 315.4487 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 234.7421 725.7933 288.2757 39.9228 -22854.4595 1693.9323 4.1913 0.0000 4334.5830 -15533.0189 312.4345 -15514.3664 -15515.2788 316.5117 PRESSURE: 88250 0 0 0 0 0 0 0 0 0 GPRESSURE: 88250 0 0 0 0 0 0 0 0 0 PRESSAVG: 88250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88250 0 0 0 0 0 0 0 0 0 ENERGY: 88250 264.6059 720.1223 307.3696 45.4234 -22717.6200 1548.2409 3.3742 0.0000 4296.0841 -15532.3996 309.6595 -15513.6404 -15515.4673 314.7600 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 236.1126 704.2695 314.7336 36.8521 -22828.8851 1645.5049 4.5680 0.0000 4352.8721 -15533.9722 313.7528 -15515.7547 -15515.4798 311.6053 PRESSURE: 88350 0 0 0 0 0 0 0 0 0 GPRESSURE: 88350 0 0 0 0 0 0 0 0 0 PRESSAVG: 88350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88350 0 0 0 0 0 0 0 0 0 ENERGY: 88350 231.4932 704.7376 311.9625 35.0587 -22838.7261 1650.2729 6.2035 0.0000 4364.9686 -15534.0292 314.6247 -15515.8962 -15515.2347 315.0133 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 246.5432 697.4488 307.5722 38.8133 -22738.5440 1550.7269 4.9304 0.0000 4359.6219 -15532.8873 314.2393 -15514.5859 -15515.2883 313.7232 PRESSURE: 88450 0 0 0 0 0 0 0 0 0 GPRESSURE: 88450 0 0 0 0 0 0 0 0 0 PRESSAVG: 88450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88450 0 0 0 0 0 0 0 0 0 ENERGY: 88450 234.5560 727.5578 293.8735 33.1533 -22854.3430 1600.5175 2.4001 0.0000 4428.3700 -15533.9149 319.1946 -15515.6817 -15515.6905 313.4704 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 TIMING: 88500 CPU: 12569.4, 0.141724/step Wall: 12583.6, 0.142346/step, 16.271 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 88500 220.6819 723.0726 315.5877 41.5755 -22756.2527 1555.9336 3.5272 0.0000 4360.6108 -15535.2634 314.3106 -15517.4461 -15515.5632 314.4810 PRESSURE: 88550 0 0 0 0 0 0 0 0 0 GPRESSURE: 88550 0 0 0 0 0 0 0 0 0 PRESSAVG: 88550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88550 0 0 0 0 0 0 0 0 0 ENERGY: 88550 237.1733 665.9910 307.6228 42.4390 -22901.0375 1766.7153 9.4830 0.0000 4337.6234 -15533.9897 312.6536 -15515.8078 -15515.5636 313.4130 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 214.2961 738.3952 291.6556 44.1444 -22711.3786 1510.1445 4.5337 0.0000 4373.7076 -15534.5015 315.2546 -15516.8329 -15515.1924 314.0156 PRESSURE: 88650 0 0 0 0 0 0 0 0 0 GPRESSURE: 88650 0 0 0 0 0 0 0 0 0 PRESSAVG: 88650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88650 0 0 0 0 0 0 0 0 0 ENERGY: 88650 232.1849 724.7296 304.5775 41.4594 -22830.1208 1638.3523 2.0707 0.0000 4353.9635 -15532.7828 313.8314 -15514.5640 -15515.4109 313.3418 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 246.1868 724.1389 302.5093 44.6904 -22850.9564 1611.9851 3.9522 0.0000 4384.2148 -15533.2789 316.0119 -15515.0992 -15515.4712 314.7272 PRESSURE: 88750 0 0 0 0 0 0 0 0 0 GPRESSURE: 88750 0 0 0 0 0 0 0 0 0 PRESSAVG: 88750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88750 0 0 0 0 0 0 0 0 0 ENERGY: 88750 232.4605 686.3226 315.8269 41.9024 -22843.8841 1668.0545 3.4492 0.0000 4362.1203 -15533.7477 314.4194 -15515.5025 -15515.6760 312.6705 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 215.9699 755.4258 317.8337 50.3669 -22886.2409 1671.7004 2.5900 0.0000 4339.8450 -15532.5092 312.8138 -15513.8037 -15515.4492 312.6080 PRESSURE: 88850 0 0 0 0 0 0 0 0 0 GPRESSURE: 88850 0 0 0 0 0 0 0 0 0 PRESSAVG: 88850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88850 0 0 0 0 0 0 0 0 0 ENERGY: 88850 227.7804 722.7129 314.8734 44.5347 -22906.9684 1710.9571 4.3283 0.0000 4348.2964 -15533.4852 313.4229 -15514.9226 -15515.4580 314.1333 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 245.6928 677.5391 324.9660 46.4314 -22705.0852 1601.2824 3.5321 0.0000 4273.6800 -15531.9614 308.0446 -15513.2319 -15514.7598 311.7850 PRESSURE: 88950 0 0 0 0 0 0 0 0 0 GPRESSURE: 88950 0 0 0 0 0 0 0 0 0 PRESSAVG: 88950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88950 0 0 0 0 0 0 0 0 0 ENERGY: 88950 248.3830 700.9793 316.6264 42.9015 -22765.0472 1626.1062 7.0073 0.0000 4290.6595 -15532.3841 309.2685 -15513.4369 -15515.4956 309.9059 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 12639.8, 0.140851/step Wall: 12654, 0.140829/step, 16.078 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 89000 220.1447 705.4021 292.4936 39.1352 -22735.3234 1579.2483 7.2725 0.0000 4356.6251 -15535.0020 314.0233 -15516.8664 -15515.3934 313.8349 PRESSURE: 89050 0 0 0 0 0 0 0 0 0 GPRESSURE: 89050 0 0 0 0 0 0 0 0 0 PRESSAVG: 89050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89050 0 0 0 0 0 0 0 0 0 ENERGY: 89050 240.6442 705.5531 293.4516 50.0073 -22818.2148 1646.2282 8.7886 0.0000 4340.2968 -15533.2451 312.8463 -15514.4168 -15515.5122 314.3773 PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 240.3446 714.5659 304.5957 39.8470 -22803.9098 1659.9680 6.6124 0.0000 4305.3804 -15532.5956 310.3296 -15513.5955 -15514.9345 315.8325 PRESSURE: 89150 0 0 0 0 0 0 0 0 0 GPRESSURE: 89150 0 0 0 0 0 0 0 0 0 PRESSAVG: 89150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89150 0 0 0 0 0 0 0 0 0 ENERGY: 89150 241.1535 734.4542 301.8822 44.7615 -22802.1115 1645.4613 4.4457 0.0000 4296.7015 -15533.2517 309.7040 -15514.6713 -15515.2525 313.1603 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 237.9816 722.2263 314.4979 38.4074 -22796.7718 1583.4061 3.2240 0.0000 4364.0930 -15532.9354 314.5616 -15514.1989 -15515.3353 315.3434 PRESSURE: 89250 0 0 0 0 0 0 0 0 0 GPRESSURE: 89250 0 0 0 0 0 0 0 0 0 PRESSAVG: 89250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89250 0 0 0 0 0 0 0 0 0 ENERGY: 89250 231.9719 735.8690 296.4962 39.5521 -22782.9841 1582.4408 1.3785 0.0000 4363.0655 -15532.2100 314.4875 -15513.2956 -15515.2815 313.8436 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 197.6501 698.6885 308.0903 42.9909 -22735.0607 1604.8288 3.1948 0.0000 4344.2699 -15535.3474 313.1327 -15517.3396 -15515.4499 316.2917 PRESSURE: 89350 0 0 0 0 0 0 0 0 0 GPRESSURE: 89350 0 0 0 0 0 0 0 0 0 PRESSAVG: 89350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89350 0 0 0 0 0 0 0 0 0 ENERGY: 89350 240.8305 691.9785 302.5148 38.4851 -22832.8056 1668.4309 2.3826 0.0000 4355.0792 -15533.1041 313.9118 -15514.0990 -15515.4105 314.7060 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 228.5713 727.1869 317.7591 45.1093 -22768.2942 1492.6269 3.0177 0.0000 4420.1358 -15533.8872 318.6011 -15515.2436 -15515.4499 314.5553 PRESSURE: 89450 0 0 0 0 0 0 0 0 0 GPRESSURE: 89450 0 0 0 0 0 0 0 0 0 PRESSAVG: 89450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89450 0 0 0 0 0 0 0 0 0 ENERGY: 89450 259.4378 747.9268 311.5335 47.5419 -22906.0684 1672.4015 8.6679 0.0000 4326.4789 -15532.0802 311.8504 -15512.8220 -15515.3817 314.6839 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 TIMING: 89500 CPU: 12710.9, 0.14205/step Wall: 12725, 0.142031/step, 16.1955 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 89500 235.6336 734.6647 309.9432 47.0962 -22940.8382 1687.5237 2.2219 0.0000 4388.7562 -15534.9988 316.3393 -15516.9155 -15515.5087 315.1177 PRESSURE: 89550 0 0 0 0 0 0 0 0 0 GPRESSURE: 89550 0 0 0 0 0 0 0 0 0 PRESSAVG: 89550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89550 0 0 0 0 0 0 0 0 0 ENERGY: 89550 221.1839 701.0830 317.2442 45.5278 -22978.8560 1750.1672 2.8563 0.0000 4405.7846 -15535.0090 317.5667 -15516.6619 -15515.4681 317.2475 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 249.0631 723.6955 332.6486 47.7238 -22902.7496 1699.2220 2.0260 0.0000 4315.8069 -15532.5637 311.0811 -15513.7265 -15514.7674 316.2935 PRESSURE: 89650 0 0 0 0 0 0 0 0 0 GPRESSURE: 89650 0 0 0 0 0 0 0 0 0 PRESSAVG: 89650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89650 0 0 0 0 0 0 0 0 0 ENERGY: 89650 216.1130 734.1572 314.9451 39.9904 -23000.9683 1693.7332 4.3421 0.0000 4463.3799 -15534.3074 321.7181 -15516.1529 -15515.2485 317.5030 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 234.5549 696.4696 313.1845 39.3093 -22909.0556 1677.3504 5.3365 0.0000 4409.1690 -15533.6814 317.8106 -15515.0412 -15515.6235 319.0624 PRESSURE: 89750 0 0 0 0 0 0 0 0 0 GPRESSURE: 89750 0 0 0 0 0 0 0 0 0 PRESSAVG: 89750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89750 0 0 0 0 0 0 0 0 0 ENERGY: 89750 239.7694 721.4343 303.9151 47.6939 -22598.6184 1479.8170 7.5746 0.0000 4265.1224 -15533.2916 307.4278 -15514.9443 -15515.0003 314.1923 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 253.1031 697.0261 303.3146 39.0398 -22732.4085 1518.1221 1.4701 0.0000 4385.7741 -15534.5588 316.1243 -15516.5542 -15515.6530 311.0961 PRESSURE: 89850 0 0 0 0 0 0 0 0 0 GPRESSURE: 89850 0 0 0 0 0 0 0 0 0 PRESSAVG: 89850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89850 0 0 0 0 0 0 0 0 0 ENERGY: 89850 241.4723 691.9474 329.2475 49.1448 -22771.7791 1560.1183 5.5113 0.0000 4360.4916 -15533.8459 314.3020 -15515.4413 -15515.4112 313.4922 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 258.3321 702.3732 293.9610 42.6154 -22797.0642 1571.7873 6.6869 0.0000 4387.6739 -15533.6344 316.2613 -15515.1241 -15515.4412 314.7884 PRESSURE: 89950 0 0 0 0 0 0 0 0 0 GPRESSURE: 89950 0 0 0 0 0 0 0 0 0 PRESSAVG: 89950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89950 0 0 0 0 0 0 0 0 0 ENERGY: 89950 240.4572 708.9678 308.6755 42.0359 -22808.6835 1587.7299 3.8064 0.0000 4382.9576 -15534.0532 315.9213 -15515.8591 -15515.5730 314.9929 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 12782, 0.142376/step Wall: 12796.2, 0.142355/step, 16.2127 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90000 214.1028 726.7158 304.4307 41.9603 -22726.6674 1552.4670 6.1254 0.0000 4348.1351 -15532.7304 313.4113 -15514.2050 -15515.2161 313.7352 PRESSURE: 90050 0 0 0 0 0 0 0 0 0 GPRESSURE: 90050 0 0 0 0 0 0 0 0 0 PRESSAVG: 90050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90050 0 0 0 0 0 0 0 0 0 ENERGY: 90050 229.3167 689.1645 308.5834 38.1409 -22726.2033 1498.1574 1.7655 0.0000 4427.0967 -15533.9782 319.1028 -15515.8440 -15515.3929 313.4771 PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 247.1145 692.8859 305.7097 40.7094 -22830.7852 1599.6941 8.1474 0.0000 4401.8050 -15534.7193 317.2798 -15516.4389 -15516.2638 316.0111 PRESSURE: 90150 0 0 0 0 0 0 0 0 0 GPRESSURE: 90150 0 0 0 0 0 0 0 0 0 PRESSAVG: 90150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90150 0 0 0 0 0 0 0 0 0 ENERGY: 90150 238.8438 713.5134 305.4361 43.7140 -22894.3080 1631.7605 3.5217 0.0000 4423.9098 -15533.6087 318.8731 -15515.2464 -15515.3197 314.7103 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 236.5035 702.9225 315.7233 40.7628 -22830.0288 1636.4412 4.9893 0.0000 4359.3496 -15533.3366 314.2197 -15514.7192 -15515.0332 317.1665 PRESSURE: 90250 0 0 0 0 0 0 0 0 0 GPRESSURE: 90250 0 0 0 0 0 0 0 0 0 PRESSAVG: 90250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90250 0 0 0 0 0 0 0 0 0 ENERGY: 90250 226.3798 700.5804 300.7868 40.8167 -22790.8873 1580.3004 3.2717 0.0000 4404.5247 -15534.2269 317.4758 -15515.7014 -15515.5630 316.1004 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 228.0464 707.0046 302.8397 48.5282 -22830.0360 1619.0781 1.5019 0.0000 4388.8436 -15534.1935 316.3456 -15515.7635 -15515.4843 315.6677 PRESSURE: 90350 0 0 0 0 0 0 0 0 0 GPRESSURE: 90350 0 0 0 0 0 0 0 0 0 PRESSAVG: 90350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90350 0 0 0 0 0 0 0 0 0 ENERGY: 90350 236.7617 701.5594 303.5469 41.0846 -22799.9427 1579.3345 2.6674 0.0000 4400.0046 -15534.9837 317.1500 -15517.0971 -15515.6060 314.2638 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 253.7939 706.7630 298.6533 41.3713 -22870.3742 1628.9514 2.6390 0.0000 4403.2140 -15534.9882 317.3814 -15516.9852 -15515.2222 315.9825 PRESSURE: 90450 0 0 0 0 0 0 0 0 0 GPRESSURE: 90450 0 0 0 0 0 0 0 0 0 PRESSAVG: 90450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90450 0 0 0 0 0 0 0 0 0 ENERGY: 90450 231.0178 706.7390 312.9014 37.3581 -22802.7186 1618.0110 8.3418 0.0000 4355.5527 -15532.7966 313.9460 -15514.1326 -15515.4538 316.9754 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 TIMING: 90500 CPU: 12853.1, 0.142126/step Wall: 12867.6, 0.142789/step, 16.2423 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 90500 231.0165 702.6629 318.4918 38.1185 -22775.4930 1541.8895 1.7380 0.0000 4408.9582 -15532.6177 317.7954 -15513.7563 -15515.3373 316.3863 PRESSURE: 90550 0 0 0 0 0 0 0 0 0 GPRESSURE: 90550 0 0 0 0 0 0 0 0 0 PRESSAVG: 90550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90550 0 0 0 0 0 0 0 0 0 ENERGY: 90550 231.4887 667.0213 311.2845 31.1661 -22837.2098 1670.2644 3.6876 0.0000 4388.1250 -15534.1722 316.2938 -15515.9677 -15515.4178 316.0659 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 234.3137 704.3955 311.9252 33.0516 -22761.9391 1579.9622 2.0862 0.0000 4362.1656 -15534.0391 314.4226 -15515.7924 -15515.3927 313.3400 PRESSURE: 90650 0 0 0 0 0 0 0 0 0 GPRESSURE: 90650 0 0 0 0 0 0 0 0 0 PRESSAVG: 90650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90650 0 0 0 0 0 0 0 0 0 ENERGY: 90650 229.1769 709.8824 302.5259 39.1039 -22682.9133 1524.2175 4.0795 0.0000 4340.7745 -15533.1526 312.8808 -15514.7931 -15515.3434 314.0989 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 239.1603 715.2559 326.4874 38.7546 -22741.9774 1492.0013 4.1604 0.0000 4393.4280 -15532.7296 316.6760 -15514.2810 -15515.5836 314.4784 PRESSURE: 90750 0 0 0 0 0 0 0 0 0 GPRESSURE: 90750 0 0 0 0 0 0 0 0 0 PRESSAVG: 90750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90750 0 0 0 0 0 0 0 0 0 ENERGY: 90750 237.7852 647.6429 314.1608 39.1382 -22710.8490 1553.5808 6.4526 0.0000 4376.4973 -15535.5913 315.4557 -15517.9569 -15515.7037 313.1168 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 229.2466 694.4651 310.6738 45.3642 -22690.3668 1528.8054 3.7415 0.0000 4343.9672 -15534.1031 313.1109 -15516.0222 -15515.6720 312.4582 PRESSURE: 90850 0 0 0 0 0 0 0 0 0 GPRESSURE: 90850 0 0 0 0 0 0 0 0 0 PRESSAVG: 90850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90850 0 0 0 0 0 0 0 0 0 ENERGY: 90850 238.8915 663.5485 320.1209 46.2185 -22919.4039 1772.8428 1.9813 0.0000 4342.1982 -15533.6022 312.9834 -15515.0208 -15515.8451 315.2683 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 228.2603 702.4535 291.7612 39.0184 -22762.7367 1622.5019 3.0293 0.0000 4341.2339 -15534.4781 312.9139 -15516.2383 -15515.5346 314.9901 PRESSURE: 90950 0 0 0 0 0 0 0 0 0 GPRESSURE: 90950 0 0 0 0 0 0 0 0 0 PRESSAVG: 90950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90950 0 0 0 0 0 0 0 0 0 ENERGY: 90950 228.3123 732.1076 302.6314 40.8709 -22768.1159 1572.9831 2.8845 0.0000 4354.5441 -15533.7820 313.8733 -15515.5697 -15515.1270 314.7569 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 12924, 0.14182/step Wall: 12938.5, 0.1418/step, 16.11 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 91000 234.4765 692.6557 324.4405 41.6914 -22797.4966 1640.6184 5.0670 0.0000 4324.7199 -15533.8271 311.7236 -15515.5610 -15515.2563 312.5902 PRESSURE: 91050 0 0 0 0 0 0 0 0 0 GPRESSURE: 91050 0 0 0 0 0 0 0 0 0 PRESSAVG: 91050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91050 0 0 0 0 0 0 0 0 0 ENERGY: 91050 233.1729 674.5312 333.0511 46.7687 -22730.3751 1553.1706 6.4687 0.0000 4349.6240 -15533.5878 313.5186 -15515.2171 -15515.6210 311.4211 PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 257.6238 683.5922 306.4148 43.7957 -22842.4276 1611.1321 3.7069 0.0000 4401.7182 -15534.4439 317.2736 -15516.1573 -15516.1010 311.7338 PRESSURE: 91150 0 0 0 0 0 0 0 0 0 GPRESSURE: 91150 0 0 0 0 0 0 0 0 0 PRESSAVG: 91150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91150 0 0 0 0 0 0 0 0 0 ENERGY: 91150 225.3191 686.0747 306.7189 39.8871 -22727.6885 1568.4938 4.6311 0.0000 4362.8109 -15533.7529 314.4691 -15515.5054 -15515.4968 312.8190 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 216.2303 669.6663 311.7767 40.5523 -22661.5280 1514.3176 5.8422 0.0000 4367.9725 -15535.1702 314.8412 -15517.4962 -15515.4795 312.0429 PRESSURE: 91250 0 0 0 0 0 0 0 0 0 GPRESSURE: 91250 0 0 0 0 0 0 0 0 0 PRESSAVG: 91250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91250 0 0 0 0 0 0 0 0 0 ENERGY: 91250 233.2134 687.2212 315.8835 40.8207 -22818.0729 1603.5908 7.8407 0.0000 4394.9882 -15534.5146 316.7885 -15516.4133 -15515.7939 315.0425 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 254.4909 703.1001 305.6881 37.3232 -22799.2611 1628.1209 5.9444 0.0000 4330.2119 -15534.3815 312.1194 -15516.1690 -15515.2435 316.4107 PRESSURE: 91350 0 0 0 0 0 0 0 0 0 GPRESSURE: 91350 0 0 0 0 0 0 0 0 0 PRESSAVG: 91350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91350 0 0 0 0 0 0 0 0 0 ENERGY: 91350 239.8719 719.4047 303.9880 37.4960 -22810.8864 1619.4087 3.4363 0.0000 4353.5368 -15533.7440 313.8007 -15515.1557 -15515.6845 313.8323 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 267.2582 702.5481 309.6241 43.5418 -22791.6616 1646.3567 2.8815 0.0000 4286.8986 -15532.5526 308.9974 -15513.6910 -15515.0485 313.9950 PRESSURE: 91450 0 0 0 0 0 0 0 0 0 GPRESSURE: 91450 0 0 0 0 0 0 0 0 0 PRESSAVG: 91450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91450 0 0 0 0 0 0 0 0 0 ENERGY: 91450 243.9515 726.4276 308.0807 44.4553 -22721.9530 1560.7666 3.3554 0.0000 4302.7287 -15532.1871 310.1384 -15513.3404 -15515.2048 313.5280 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 TIMING: 91500 CPU: 12994.8, 0.141504/step Wall: 13009.2, 0.141502/step, 16.0566 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 91500 244.0182 706.8265 300.7595 49.6399 -22738.9621 1602.7398 4.6126 0.0000 4296.8962 -15533.4695 309.7180 -15515.1064 -15515.2858 313.0482 PRESSURE: 91550 0 0 0 0 0 0 0 0 0 GPRESSURE: 91550 0 0 0 0 0 0 0 0 0 PRESSAVG: 91550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91550 0 0 0 0 0 0 0 0 0 ENERGY: 91550 249.0868 698.9105 306.3783 39.0236 -22876.9466 1669.3716 6.8641 0.0000 4372.9093 -15534.4022 315.1970 -15515.8944 -15515.7957 315.5223 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 233.6655 703.7745 310.8335 38.1540 -22847.9738 1604.5419 2.0997 0.0000 4421.3483 -15533.5564 318.6885 -15514.8671 -15515.7040 315.9226 PRESSURE: 91650 0 0 0 0 0 0 0 0 0 GPRESSURE: 91650 0 0 0 0 0 0 0 0 0 PRESSAVG: 91650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91650 0 0 0 0 0 0 0 0 0 ENERGY: 91650 254.2441 665.6721 305.6718 47.2939 -22815.0777 1616.6141 3.8399 0.0000 4386.0793 -15535.6626 316.1463 -15517.7041 -15515.5924 315.2076 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 235.3249 717.3702 310.4570 41.3402 -22877.1076 1643.3490 7.1784 0.0000 4388.2718 -15533.8160 316.3043 -15515.0973 -15516.0378 315.9017 PRESSURE: 91750 0 0 0 0 0 0 0 0 0 GPRESSURE: 91750 0 0 0 0 0 0 0 0 0 PRESSAVG: 91750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91750 0 0 0 0 0 0 0 0 0 ENERGY: 91750 244.6733 699.1297 294.8993 42.1478 -22791.1668 1632.4990 5.6023 0.0000 4339.1967 -15533.0187 312.7670 -15514.3544 -15515.5201 314.2164 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 227.9238 728.5098 289.5669 38.5253 -22792.7863 1642.1574 3.2083 0.0000 4329.9363 -15532.9585 312.0996 -15514.1692 -15515.6747 312.5614 PRESSURE: 91850 0 0 0 0 0 0 0 0 0 GPRESSURE: 91850 0 0 0 0 0 0 0 0 0 PRESSAVG: 91850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91850 0 0 0 0 0 0 0 0 0 ENERGY: 91850 230.0492 704.4975 303.7994 38.1852 -22772.2165 1572.7569 4.4253 0.0000 4383.4131 -15535.0899 315.9541 -15517.0250 -15515.5872 313.8266 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 226.2518 716.8842 316.8597 45.0951 -22801.2181 1615.4699 2.1025 0.0000 4344.5556 -15533.9993 313.1533 -15515.4977 -15515.4808 314.4180 PRESSURE: 91950 0 0 0 0 0 0 0 0 0 GPRESSURE: 91950 0 0 0 0 0 0 0 0 0 PRESSAVG: 91950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91950 0 0 0 0 0 0 0 0 0 ENERGY: 91950 215.0960 716.5706 314.8933 44.8270 -22757.7758 1617.2055 4.3780 0.0000 4312.0390 -15532.7663 310.8095 -15514.2416 -15515.1628 314.0900 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 13065.5, 0.14154/step Wall: 13080, 0.141527/step, 16.0397 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 92000 236.1847 691.0519 299.8541 48.3703 -22829.5775 1645.2502 5.2841 0.0000 4368.7313 -15534.8510 314.8959 -15516.6467 -15515.8190 315.2755 PRESSURE: 92050 0 0 0 0 0 0 0 0 0 GPRESSURE: 92050 0 0 0 0 0 0 0 0 0 PRESSAVG: 92050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92050 0 0 0 0 0 0 0 0 0 ENERGY: 92050 226.1721 686.5211 301.6263 38.6286 -22958.4968 1770.4287 7.0726 0.0000 4392.3353 -15535.7120 316.5972 -15517.7703 -15515.6382 317.5738 PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 244.2572 709.7244 319.6485 49.6008 -22815.0381 1581.9813 4.9445 0.0000 4371.4595 -15533.4219 315.0925 -15514.9548 -15515.2753 315.0880 PRESSURE: 92150 0 0 0 0 0 0 0 0 0 GPRESSURE: 92150 0 0 0 0 0 0 0 0 0 PRESSAVG: 92150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92150 0 0 0 0 0 0 0 0 0 ENERGY: 92150 231.9809 738.8162 298.3043 41.6225 -22758.3764 1590.6514 1.7899 0.0000 4322.2896 -15532.9217 311.5484 -15514.2182 -15515.4289 313.9004 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 227.3695 678.6771 311.6794 38.2873 -22684.5548 1551.0854 2.9789 0.0000 4340.7589 -15533.7182 312.8796 -15515.4926 -15515.5343 311.9859 PRESSURE: 92250 0 0 0 0 0 0 0 0 0 GPRESSURE: 92250 0 0 0 0 0 0 0 0 0 PRESSAVG: 92250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92250 0 0 0 0 0 0 0 0 0 ENERGY: 92250 247.4354 684.0994 312.9798 38.0298 -22619.5012 1471.4475 6.2441 0.0000 4324.6059 -15534.6593 311.7153 -15516.7462 -15515.8021 311.7721 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 221.5808 703.4034 300.5617 43.7747 -22754.2520 1668.4323 2.1147 0.0000 4279.5236 -15534.8608 308.4658 -15516.7235 -15515.8706 309.7776 PRESSURE: 92350 0 0 0 0 0 0 0 0 0 GPRESSURE: 92350 0 0 0 0 0 0 0 0 0 PRESSAVG: 92350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92350 0 0 0 0 0 0 0 0 0 ENERGY: 92350 257.0972 679.3173 322.0843 43.2615 -22764.9842 1574.2369 3.2373 0.0000 4350.4891 -15535.2606 313.5810 -15517.4600 -15515.7240 311.1192 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 228.4273 693.9731 309.5352 42.8875 -22832.7674 1629.5079 5.0552 0.0000 4388.2624 -15535.1188 316.3037 -15516.8395 -15516.1343 311.2788 PRESSURE: 92450 0 0 0 0 0 0 0 0 0 GPRESSURE: 92450 0 0 0 0 0 0 0 0 0 PRESSAVG: 92450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92450 0 0 0 0 0 0 0 0 0 ENERGY: 92450 241.2705 713.9328 288.0327 42.4023 -22830.1931 1635.4205 5.1885 0.0000 4369.6462 -15534.2995 314.9618 -15515.8352 -15515.5103 314.8605 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 TIMING: 92500 CPU: 13136.2, 0.141395/step Wall: 13151, 0.142035/step, 16.0776 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 92500 226.9766 706.5104 309.2156 41.0927 -22738.3214 1566.7571 6.6447 0.0000 4347.4207 -15533.7036 313.3598 -15515.1979 -15515.2326 313.1232 PRESSURE: 92550 0 0 0 0 0 0 0 0 0 GPRESSURE: 92550 0 0 0 0 0 0 0 0 0 PRESSAVG: 92550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92550 0 0 0 0 0 0 0 0 0 ENERGY: 92550 253.8070 698.6409 307.3892 42.3101 -22746.9159 1570.9542 2.8966 0.0000 4337.4193 -15533.4986 312.6389 -15514.9505 -15515.5277 314.1939 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 245.6450 712.4294 306.4269 38.8546 -22785.8150 1587.3190 4.3804 0.0000 4356.4864 -15534.2734 314.0133 -15515.9726 -15515.5416 312.3332 PRESSURE: 92650 0 0 0 0 0 0 0 0 0 GPRESSURE: 92650 0 0 0 0 0 0 0 0 0 PRESSAVG: 92650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92650 0 0 0 0 0 0 0 0 0 ENERGY: 92650 234.4844 696.2979 291.5873 40.7666 -22859.0918 1736.8994 4.0243 0.0000 4320.8509 -15534.1811 311.4447 -15515.9986 -15515.3399 310.8359 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 243.1943 709.6260 299.5696 38.9456 -22848.2015 1655.4187 2.3928 0.0000 4365.4791 -15533.5753 314.6615 -15515.0746 -15515.6097 315.2055 PRESSURE: 92750 0 0 0 0 0 0 0 0 0 GPRESSURE: 92750 0 0 0 0 0 0 0 0 0 PRESSAVG: 92750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92750 0 0 0 0 0 0 0 0 0 ENERGY: 92750 241.6345 678.8449 303.8976 42.7369 -22780.0423 1620.5972 4.7090 0.0000 4353.8644 -15533.7578 313.8243 -15515.4435 -15515.3944 312.7452 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 236.9697 722.7532 301.1181 43.1067 -22857.9750 1685.0508 6.1319 0.0000 4329.9511 -15532.8936 312.1006 -15514.1054 -15515.3492 312.0475 PRESSURE: 92850 0 0 0 0 0 0 0 0 0 GPRESSURE: 92850 0 0 0 0 0 0 0 0 0 PRESSAVG: 92850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92850 0 0 0 0 0 0 0 0 0 ENERGY: 92850 235.4500 680.1526 309.2304 42.6803 -22960.7424 1754.8762 4.2851 0.0000 4399.2441 -15534.8239 317.0952 -15516.6393 -15515.3804 313.6528 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 222.7338 696.0694 300.2987 39.2613 -22908.6291 1700.2064 2.5889 0.0000 4412.5538 -15534.9169 318.0546 -15516.6765 -15515.5227 315.2089 PRESSURE: 92950 0 0 0 0 0 0 0 0 0 GPRESSURE: 92950 0 0 0 0 0 0 0 0 0 PRESSAVG: 92950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92950 0 0 0 0 0 0 0 0 0 ENERGY: 92950 219.4928 701.0924 295.0701 44.5058 -22955.2492 1718.9363 6.2556 0.0000 4434.1779 -15535.7183 319.6132 -15517.8777 -15515.6266 316.9550 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 13207.1, 0.141676/step Wall: 13221.8, 0.141656/step, 16.015 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 93000 225.7414 691.2485 301.0154 38.4677 -22764.5115 1636.6424 2.7575 0.0000 4334.2540 -15534.3845 312.4108 -15516.2888 -15515.4297 313.8210 PRESSURE: 93050 0 0 0 0 0 0 0 0 0 GPRESSURE: 93050 0 0 0 0 0 0 0 0 0 PRESSAVG: 93050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93050 0 0 0 0 0 0 0 0 0 ENERGY: 93050 220.1616 680.1926 291.5464 39.5062 -22763.0211 1629.3816 5.0219 0.0000 4362.6064 -15534.6044 314.4544 -15516.6352 -15515.4568 311.0405 PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 228.3584 704.9414 314.5500 46.5734 -22807.3578 1620.0238 6.7465 0.0000 4353.6755 -15532.4889 313.8107 -15513.8098 -15515.6770 314.1865 PRESSURE: 93150 0 0 0 0 0 0 0 0 0 GPRESSURE: 93150 0 0 0 0 0 0 0 0 0 PRESSAVG: 93150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93150 0 0 0 0 0 0 0 0 0 ENERGY: 93150 239.7187 689.9112 317.8901 41.8671 -22724.0239 1583.5846 5.0940 0.0000 4312.7951 -15533.1631 310.8640 -15514.9758 -15515.1374 313.5371 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 254.9534 689.5771 306.1883 43.9537 -22883.8064 1672.0265 5.0301 0.0000 4376.7244 -15535.3532 315.4720 -15517.5455 -15515.6374 313.5577 PRESSURE: 93250 0 0 0 0 0 0 0 0 0 GPRESSURE: 93250 0 0 0 0 0 0 0 0 0 PRESSAVG: 93250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93250 0 0 0 0 0 0 0 0 0 ENERGY: 93250 245.8690 692.7607 294.7579 41.9749 -22891.4102 1612.8491 2.0839 0.0000 4468.1463 -15532.9684 322.0617 -15514.3514 -15515.7953 316.8492 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 221.7522 705.4340 303.4174 42.2569 -22780.5631 1563.1621 4.4426 0.0000 4406.2849 -15533.8129 317.6027 -15515.7714 -15514.9763 318.0789 PRESSURE: 93350 0 0 0 0 0 0 0 0 0 GPRESSURE: 93350 0 0 0 0 0 0 0 0 0 PRESSAVG: 93350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93350 0 0 0 0 0 0 0 0 0 ENERGY: 93350 232.3761 751.0627 306.4390 41.3909 -22737.2994 1588.5204 4.9512 0.0000 4280.3340 -15532.2251 308.5243 -15513.5485 -15515.6000 316.3232 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 216.4846 686.0418 301.8390 50.5036 -22923.7147 1687.8013 3.8181 0.0000 4441.7516 -15535.4748 320.1591 -15517.8617 -15515.7909 313.6258 PRESSURE: 93450 0 0 0 0 0 0 0 0 0 GPRESSURE: 93450 0 0 0 0 0 0 0 0 0 PRESSAVG: 93450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93450 0 0 0 0 0 0 0 0 0 ENERGY: 93450 238.9190 668.7933 313.2501 43.4364 -22801.0994 1691.9222 2.7612 0.0000 4309.3414 -15532.6759 310.6151 -15514.1910 -15515.4906 314.5604 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 TIMING: 93500 CPU: 13278.1, 0.14195/step Wall: 13292.8, 0.141943/step, 16.0277 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 93500 230.4152 711.0672 291.5158 44.1208 -22843.4324 1590.8986 4.5647 0.0000 4436.8982 -15533.9519 319.8093 -15515.7718 -15515.4679 315.0212 PRESSURE: 93550 0 0 0 0 0 0 0 0 0 GPRESSURE: 93550 0 0 0 0 0 0 0 0 0 PRESSAVG: 93550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93550 0 0 0 0 0 0 0 0 0 ENERGY: 93550 251.4795 714.1728 302.2054 41.9344 -22808.9553 1663.7002 3.9414 0.0000 4299.1977 -15532.3239 309.8839 -15513.7884 -15514.9405 317.3030 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 227.8214 689.2296 308.4385 36.2157 -22905.9778 1684.5716 4.9339 0.0000 4418.7998 -15535.9673 318.5048 -15518.4557 -15515.5202 315.5084 PRESSURE: 93650 0 0 0 0 0 0 0 0 0 GPRESSURE: 93650 0 0 0 0 0 0 0 0 0 PRESSAVG: 93650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93650 0 0 0 0 0 0 0 0 0 ENERGY: 93650 221.3474 723.6873 301.1400 43.9918 -22808.7796 1597.8602 4.8294 0.0000 4382.2734 -15533.6502 315.8720 -15515.4542 -15515.4852 315.9699 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 253.5710 703.4827 299.0689 45.0298 -22717.3096 1502.7136 3.6411 0.0000 4376.7980 -15533.0044 315.4773 -15514.6673 -15515.5876 314.9643 PRESSURE: 93750 0 0 0 0 0 0 0 0 0 GPRESSURE: 93750 0 0 0 0 0 0 0 0 0 PRESSAVG: 93750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93750 0 0 0 0 0 0 0 0 0 ENERGY: 93750 263.5915 694.7908 291.7781 47.1890 -22765.3276 1613.5014 6.1609 0.0000 4314.6754 -15533.6405 310.9996 -15515.3399 -15515.8530 313.4456 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 239.5707 677.7439 296.7594 45.7346 -22700.0496 1596.3084 2.7176 0.0000 4307.7540 -15533.4609 310.5007 -15515.3319 -15515.3446 313.7371 PRESSURE: 93850 0 0 0 0 0 0 0 0 0 GPRESSURE: 93850 0 0 0 0 0 0 0 0 0 PRESSAVG: 93850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93850 0 0 0 0 0 0 0 0 0 ENERGY: 93850 226.8765 689.3358 311.4877 49.7448 -22778.4033 1627.2800 4.9778 0.0000 4333.9387 -15534.7619 312.3880 -15516.9692 -15515.9549 312.9235 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 243.7083 665.9862 314.7941 39.0402 -22892.1148 1664.6595 2.6960 0.0000 4427.0111 -15534.2195 319.0967 -15515.9710 -15516.4728 314.5481 PRESSURE: 93950 0 0 0 0 0 0 0 0 0 GPRESSURE: 93950 0 0 0 0 0 0 0 0 0 PRESSAVG: 93950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93950 0 0 0 0 0 0 0 0 0 ENERGY: 93950 228.8206 674.1875 294.7858 39.5247 -22772.7288 1601.7725 4.1311 0.0000 4393.7796 -15535.7270 316.7013 -15518.0571 -15515.3203 316.4921 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 13348.8, 0.141588/step Wall: 13363.6, 0.141572/step, 15.9662 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 94000 223.3938 744.4753 303.4954 40.7318 -22633.5033 1447.7725 1.2401 0.0000 4339.8297 -15532.5647 312.8127 -15514.0114 -15515.3465 314.4253 PRESSURE: 94050 0 0 0 0 0 0 0 0 0 GPRESSURE: 94050 0 0 0 0 0 0 0 0 0 PRESSAVG: 94050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94050 0 0 0 0 0 0 0 0 0 ENERGY: 94050 237.1119 697.6260 294.4422 44.3587 -22814.1994 1612.8131 2.2609 0.0000 4391.6672 -15533.9193 316.5491 -15515.5619 -15515.6529 315.2176 PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 228.9575 717.8151 306.9820 47.2130 -22821.2458 1651.0545 1.5738 0.0000 4334.5519 -15533.0979 312.4323 -15514.5754 -15515.3713 313.9308 PRESSURE: 94150 0 0 0 0 0 0 0 0 0 GPRESSURE: 94150 0 0 0 0 0 0 0 0 0 PRESSAVG: 94150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94150 0 0 0 0 0 0 0 0 0 ENERGY: 94150 258.0885 713.5608 300.0707 40.1073 -22866.4122 1682.0842 1.1082 0.0000 4338.4279 -15532.9646 312.7116 -15514.2723 -15515.6208 314.7722 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 223.3924 689.8458 271.2066 46.2156 -22735.4346 1543.7840 2.0696 0.0000 4422.9870 -15535.9337 318.8066 -15518.0343 -15516.1529 315.6277 PRESSURE: 94250 0 0 0 0 0 0 0 0 0 GPRESSURE: 94250 0 0 0 0 0 0 0 0 0 PRESSAVG: 94250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94250 0 0 0 0 0 0 0 0 0 ENERGY: 94250 244.9680 729.3399 287.6752 42.5187 -22738.6888 1552.1532 2.8075 0.0000 4346.0124 -15533.2139 313.2583 -15514.4876 -15515.6223 316.1002 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 231.0280 655.8704 308.9006 51.4967 -22929.8842 1698.9372 2.1451 0.0000 4446.5295 -15534.9765 320.5035 -15516.6543 -15515.9505 317.0793 PRESSURE: 94350 0 0 0 0 0 0 0 0 0 GPRESSURE: 94350 0 0 0 0 0 0 0 0 0 PRESSAVG: 94350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94350 0 0 0 0 0 0 0 0 0 ENERGY: 94350 239.9959 684.4071 310.0782 49.0315 -23012.0773 1738.7599 8.2516 0.0000 4448.6977 -15532.8552 320.6598 -15513.6899 -15515.7124 317.4891 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 213.5184 709.9492 312.4085 45.6591 -22911.0290 1729.3362 5.7801 0.0000 4360.5612 -15533.8163 314.3070 -15515.3551 -15515.3144 316.3967 PRESSURE: 94450 0 0 0 0 0 0 0 0 0 GPRESSURE: 94450 0 0 0 0 0 0 0 0 0 PRESSAVG: 94450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94450 0 0 0 0 0 0 0 0 0 ENERGY: 94450 249.4720 707.0390 312.3305 40.8301 -22807.8460 1629.9487 3.8217 0.0000 4330.7178 -15533.6861 312.1559 -15515.5428 -15515.6788 313.8630 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 TIMING: 94500 CPU: 13419.9, 0.142046/step Wall: 13434.9, 0.142688/step, 16.0722 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 94500 242.4228 687.7398 317.2681 42.6081 -22777.4842 1535.8150 3.7908 0.0000 4413.3900 -15534.4496 318.1149 -15516.5524 -15515.9178 314.5263 PRESSURE: 94550 0 0 0 0 0 0 0 0 0 GPRESSURE: 94550 0 0 0 0 0 0 0 0 0 PRESSAVG: 94550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94550 0 0 0 0 0 0 0 0 0 ENERGY: 94550 246.7507 718.8519 312.3812 46.0010 -22883.3850 1608.0097 5.1353 0.0000 4412.6195 -15533.6356 318.0593 -15515.2554 -15515.9475 315.0966 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 233.9258 718.8233 304.3761 43.9205 -22783.3792 1534.6861 3.1133 0.0000 4410.9160 -15533.6182 317.9365 -15515.4539 -15515.7223 316.3342 PRESSURE: 94650 0 0 0 0 0 0 0 0 0 GPRESSURE: 94650 0 0 0 0 0 0 0 0 0 PRESSAVG: 94650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94650 0 0 0 0 0 0 0 0 0 ENERGY: 94650 245.2063 718.7195 297.8437 45.5487 -22889.4791 1677.9061 3.8127 0.0000 4367.0011 -15533.4409 314.7712 -15514.9142 -15516.2381 315.4762 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 222.9431 708.1233 312.3656 38.9531 -22866.0302 1627.8125 3.0509 0.0000 4418.7953 -15533.9863 318.5045 -15515.8984 -15515.5186 315.8472 PRESSURE: 94750 0 0 0 0 0 0 0 0 0 GPRESSURE: 94750 0 0 0 0 0 0 0 0 0 PRESSAVG: 94750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94750 0 0 0 0 0 0 0 0 0 ENERGY: 94750 230.8347 708.5102 320.5380 40.9977 -22817.0882 1608.0698 3.1455 0.0000 4373.1706 -15531.8218 315.2159 -15513.0884 -15515.3473 315.8774 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 225.5102 709.7591 321.6883 38.9014 -22762.2495 1554.5472 8.6400 0.0000 4369.9990 -15533.2043 314.9873 -15515.1741 -15515.0959 315.4714 PRESSURE: 94850 0 0 0 0 0 0 0 0 0 GPRESSURE: 94850 0 0 0 0 0 0 0 0 0 PRESSAVG: 94850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94850 0 0 0 0 0 0 0 0 0 ENERGY: 94850 224.4900 676.6258 315.4299 37.3451 -22661.7079 1546.1147 2.1353 0.0000 4325.6252 -15533.9419 311.7888 -15515.8885 -15515.9026 312.9874 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 243.8372 663.2365 308.7418 42.4121 -22803.6115 1631.9616 3.2036 0.0000 4375.8197 -15534.3990 315.4068 -15516.3969 -15515.6792 311.5169 PRESSURE: 94950 0 0 0 0 0 0 0 0 0 GPRESSURE: 94950 0 0 0 0 0 0 0 0 0 PRESSAVG: 94950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94950 0 0 0 0 0 0 0 0 0 ENERGY: 94950 243.5611 677.6853 300.5485 42.9520 -22731.1556 1548.2296 6.3023 0.0000 4377.9426 -15533.9343 315.5598 -15516.1048 -15515.0228 314.2963 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 13490.7, 0.141714/step Wall: 13505.8, 0.141693/step, 15.9405 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 95000 225.4292 696.9848 313.0368 55.0707 -22692.9888 1527.0172 5.5223 0.0000 4337.1112 -15532.8166 312.6167 -15514.5057 -15515.6156 312.9790 PRESSURE: 95050 0 0 0 0 0 0 0 0 0 GPRESSURE: 95050 0 0 0 0 0 0 0 0 0 PRESSAVG: 95050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95050 0 0 0 0 0 0 0 0 0 ENERGY: 95050 240.1967 689.0446 298.6558 41.8249 -22789.7536 1576.2073 5.1030 0.0000 4404.9266 -15533.7948 317.5048 -15515.8208 -15515.6676 313.4527 PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 228.1234 700.7541 307.0549 47.7859 -22853.3556 1672.3011 6.2394 0.0000 4358.0898 -15533.0072 314.1288 -15514.6809 -15515.4267 316.6971 PRESSURE: 95150 0 0 0 0 0 0 0 0 0 GPRESSURE: 95150 0 0 0 0 0 0 0 0 0 PRESSAVG: 95150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95150 0 0 0 0 0 0 0 0 0 ENERGY: 95150 198.8113 694.6603 318.9760 41.9851 -22826.4442 1644.4571 5.1664 0.0000 4387.6598 -15534.7281 316.2602 -15517.0920 -15515.2343 314.4759 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 237.8940 700.4100 311.4022 41.7647 -22705.2114 1519.9536 1.8608 0.0000 4360.4215 -15531.5047 314.2969 -15512.7921 -15515.2351 316.2723 PRESSURE: 95250 0 0 0 0 0 0 0 0 0 GPRESSURE: 95250 0 0 0 0 0 0 0 0 0 PRESSAVG: 95250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95250 0 0 0 0 0 0 0 0 0 ENERGY: 95250 221.6272 692.0836 312.2604 37.3697 -22712.6333 1524.0008 5.9300 0.0000 4385.1007 -15534.2609 316.0758 -15516.5746 -15515.6205 313.4238 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 229.3573 687.7773 302.0211 41.1170 -22799.4336 1631.3154 7.4191 0.0000 4367.2563 -15533.1701 314.7896 -15514.9052 -15515.7450 315.3373 PRESSURE: 95350 0 0 0 0 0 0 0 0 0 GPRESSURE: 95350 0 0 0 0 0 0 0 0 0 PRESSAVG: 95350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95350 0 0 0 0 0 0 0 0 0 ENERGY: 95350 256.1144 680.0759 306.5679 42.8669 -22753.8848 1588.0421 1.2410 0.0000 4345.4721 -15533.5045 313.2194 -15515.1653 -15515.5986 315.1725 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 239.1163 697.1395 299.2396 48.5925 -22722.1932 1495.3647 2.8400 0.0000 4405.3240 -15534.5766 317.5335 -15516.6961 -15515.8313 314.0652 PRESSURE: 95450 0 0 0 0 0 0 0 0 0 GPRESSURE: 95450 0 0 0 0 0 0 0 0 0 PRESSAVG: 95450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95450 0 0 0 0 0 0 0 0 0 ENERGY: 95450 230.6706 703.8153 316.9480 30.5407 -22783.2143 1576.2201 2.2906 0.0000 4389.4956 -15533.2334 316.3926 -15514.9887 -15515.5959 314.3899 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 TIMING: 95500 CPU: 13561.7, 0.141928/step Wall: 13576.8, 0.141923/step, 15.9467 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 95500 238.9305 672.1159 293.2386 43.9268 -22649.1382 1539.8862 6.2687 0.0000 4321.7358 -15533.0357 311.5085 -15515.0324 -15515.3966 314.3360 PRESSURE: 95550 0 0 0 0 0 0 0 0 0 GPRESSURE: 95550 0 0 0 0 0 0 0 0 0 PRESSAVG: 95550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95550 0 0 0 0 0 0 0 0 0 ENERGY: 95550 236.1906 678.3785 300.1023 48.1890 -22795.6488 1613.4013 2.0215 0.0000 4384.1667 -15533.1990 316.0085 -15515.0450 -15515.6583 312.9971 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 215.4450 678.3774 318.9014 44.6983 -22709.4153 1547.7662 5.8546 0.0000 4364.8937 -15533.4787 314.6193 -15515.2588 -15516.0347 313.8606 PRESSURE: 95650 0 0 0 0 0 0 0 0 0 GPRESSURE: 95650 0 0 0 0 0 0 0 0 0 PRESSAVG: 95650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95650 0 0 0 0 0 0 0 0 0 ENERGY: 95650 228.4057 709.4565 304.6717 43.8651 -22784.9300 1573.2768 4.1276 0.0000 4387.3393 -15533.7872 316.2371 -15515.7828 -15515.6292 314.2093 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 231.4664 679.5476 302.2340 46.8584 -22686.3994 1497.1732 5.6700 0.0000 4389.3507 -15534.0991 316.3821 -15515.9717 -15515.6127 314.2925 PRESSURE: 95750 0 0 0 0 0 0 0 0 0 GPRESSURE: 95750 0 0 0 0 0 0 0 0 0 PRESSAVG: 95750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95750 0 0 0 0 0 0 0 0 0 ENERGY: 95750 249.0290 712.9682 308.2468 38.1722 -22759.6722 1542.0204 2.2954 0.0000 4374.0911 -15532.8492 315.2822 -15514.4297 -15515.3433 315.1945 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 242.3345 710.4500 311.5836 46.2844 -22915.3447 1669.9768 1.1745 0.0000 4399.5110 -15534.0298 317.1145 -15515.7307 -15515.9420 314.3870 PRESSURE: 95850 0 0 0 0 0 0 0 0 0 GPRESSURE: 95850 0 0 0 0 0 0 0 0 0 PRESSAVG: 95850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95850 0 0 0 0 0 0 0 0 0 ENERGY: 95850 255.7312 695.2112 312.5215 53.5465 -22674.5216 1533.9054 2.7051 0.0000 4288.8299 -15532.0707 309.1366 -15513.5004 -15515.0258 315.2561 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 239.6945 720.6081 312.7989 37.6805 -22765.9889 1553.0947 3.1173 0.0000 4365.6285 -15533.3663 314.6722 -15514.8699 -15515.6716 312.8527 PRESSURE: 95950 0 0 0 0 0 0 0 0 0 GPRESSURE: 95950 0 0 0 0 0 0 0 0 0 PRESSAVG: 95950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95950 0 0 0 0 0 0 0 0 0 ENERGY: 95950 245.8200 690.0937 300.1596 36.2533 -22887.0100 1675.6655 3.9226 0.0000 4401.2523 -15533.8430 317.2400 -15515.2479 -15515.9195 316.5173 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 13633.1, 0.142798/step Wall: 13648.1, 0.142778/step, 16.0229 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 96000 235.3105 669.0272 292.8636 37.7637 -22809.6610 1599.7809 2.2068 0.0000 4437.6566 -15535.0517 319.8640 -15517.0820 -15515.1259 318.0347 PRESSURE: 96050 0 0 0 0 0 0 0 0 0 GPRESSURE: 96050 0 0 0 0 0 0 0 0 0 PRESSAVG: 96050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96050 0 0 0 0 0 0 0 0 0 ENERGY: 96050 231.9368 716.0747 302.4693 42.9735 -22733.2503 1573.8436 5.5822 0.0000 4326.3685 -15534.0016 311.8424 -15515.6483 -15515.5643 316.0560 PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 248.2276 667.2592 296.0159 39.9422 -22790.7167 1640.6406 3.0224 0.0000 4360.9115 -15534.6974 314.3322 -15516.5283 -15516.0830 314.1089 PRESSURE: 96150 0 0 0 0 0 0 0 0 0 GPRESSURE: 96150 0 0 0 0 0 0 0 0 0 PRESSAVG: 96150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96150 0 0 0 0 0 0 0 0 0 ENERGY: 96150 251.9021 686.0467 296.0871 35.4278 -22803.7248 1625.8727 2.9104 0.0000 4371.3593 -15534.1186 315.0853 -15515.8631 -15515.6131 312.0864 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 246.5017 682.5178 309.6280 45.2866 -22800.5229 1653.5001 4.1656 0.0000 4324.8382 -15534.0849 311.7321 -15515.8221 -15515.4490 314.0240 PRESSURE: 96250 0 0 0 0 0 0 0 0 0 GPRESSURE: 96250 0 0 0 0 0 0 0 0 0 PRESSAVG: 96250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96250 0 0 0 0 0 0 0 0 0 ENERGY: 96250 245.9801 690.8477 304.3769 40.1421 -22733.6398 1570.4237 3.9843 0.0000 4342.6411 -15535.2439 313.0153 -15517.4175 -15515.6941 311.2551 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 234.0277 700.8813 319.6049 44.8701 -22751.5570 1595.5091 4.2273 0.0000 4319.4269 -15533.0098 311.3420 -15514.4507 -15515.4548 314.1639 PRESSURE: 96350 0 0 0 0 0 0 0 0 0 GPRESSURE: 96350 0 0 0 0 0 0 0 0 0 PRESSAVG: 96350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96350 0 0 0 0 0 0 0 0 0 ENERGY: 96350 221.0142 697.4298 303.2092 41.7834 -22652.4527 1509.9403 2.8363 0.0000 4341.6778 -15534.5617 312.9459 -15516.4126 -15515.9877 311.9199 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 245.5539 703.1712 294.8359 47.2109 -22649.8114 1505.1806 4.7048 0.0000 4316.0480 -15533.1062 311.0985 -15514.7890 -15515.5255 311.8232 PRESSURE: 96450 0 0 0 0 0 0 0 0 0 GPRESSURE: 96450 0 0 0 0 0 0 0 0 0 PRESSAVG: 96450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96450 0 0 0 0 0 0 0 0 0 ENERGY: 96450 232.3297 675.8364 297.2572 49.1327 -22872.5066 1672.1524 5.4057 0.0000 4405.2532 -15535.1392 317.5284 -15517.2570 -15515.9404 311.4679 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 TIMING: 96500 CPU: 13704.3, 0.142374/step Wall: 13719.7, 0.143013/step, 16.0294 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 96500 245.9116 696.7625 310.2512 44.1981 -22864.5751 1637.4893 5.6003 0.0000 4391.4412 -15532.9209 316.5328 -15514.5131 -15515.3800 314.5861 PRESSURE: 96550 0 0 0 0 0 0 0 0 0 GPRESSURE: 96550 0 0 0 0 0 0 0 0 0 PRESSAVG: 96550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96550 0 0 0 0 0 0 0 0 0 ENERGY: 96550 234.5037 678.7171 301.5162 42.9558 -22754.4629 1609.5203 2.6490 0.0000 4349.6375 -15534.9634 313.5196 -15517.4500 -15515.3962 313.9734 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 230.0700 698.5471 298.8205 45.1849 -22710.6568 1622.2646 3.8751 0.0000 4278.0153 -15533.8792 308.3571 -15515.7084 -15516.0056 313.4380 PRESSURE: 96650 0 0 0 0 0 0 0 0 0 GPRESSURE: 96650 0 0 0 0 0 0 0 0 0 PRESSAVG: 96650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96650 0 0 0 0 0 0 0 0 0 ENERGY: 96650 233.1596 685.4917 311.7547 37.2089 -22712.0692 1625.1484 3.1594 0.0000 4281.5579 -15534.5887 308.6125 -15516.4879 -15515.8462 309.0307 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 225.0189 686.2513 301.9915 49.5010 -22751.6485 1584.1215 3.7217 0.0000 4365.9055 -15535.1371 314.6922 -15516.9343 -15516.1252 312.5922 PRESSURE: 96750 0 0 0 0 0 0 0 0 0 GPRESSURE: 96750 0 0 0 0 0 0 0 0 0 PRESSAVG: 96750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96750 0 0 0 0 0 0 0 0 0 ENERGY: 96750 236.5172 693.2376 296.7383 45.8211 -22868.5592 1724.8585 5.9034 0.0000 4330.5250 -15534.9580 312.1420 -15516.8652 -15515.4523 311.3908 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 245.3309 712.2771 300.7275 36.4634 -22754.0343 1638.1826 3.0865 0.0000 4285.0570 -15532.9094 308.8647 -15514.1420 -15515.5820 313.4316 PRESSURE: 96850 0 0 0 0 0 0 0 0 0 GPRESSURE: 96850 0 0 0 0 0 0 0 0 0 PRESSAVG: 96850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96850 0 0 0 0 0 0 0 0 0 ENERGY: 96850 235.4532 690.0641 313.9658 51.5019 -22709.8260 1521.3347 5.9509 0.0000 4358.1066 -15533.4486 314.1301 -15514.8755 -15515.9448 313.6094 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 223.7533 691.1280 309.9006 35.5993 -22665.0035 1530.5044 5.2551 0.0000 4334.2355 -15534.6273 312.4094 -15516.5623 -15515.6385 312.0346 PRESSURE: 96950 0 0 0 0 0 0 0 0 0 GPRESSURE: 96950 0 0 0 0 0 0 0 0 0 PRESSAVG: 96950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96950 0 0 0 0 0 0 0 0 0 ENERGY: 96950 249.6796 694.7680 302.4971 32.3879 -22668.4380 1570.1563 3.1221 0.0000 4282.9642 -15532.8626 308.7138 -15514.1185 -15515.3896 312.1881 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 13775, 0.141442/step Wall: 13790.4, 0.141422/step, 15.8314 hours remaining, 22896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 97000 221.5054 680.9492 329.4138 41.0617 -22682.4466 1543.2878 5.0425 0.0000 4325.3806 -15535.8055 311.7712 -15518.0724 -15515.8678 310.0077 PRESSURE: 97050 0 0 0 0 0 0 0 0 0 GPRESSURE: 97050 0 0 0 0 0 0 0 0 0 PRESSAVG: 97050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97050 0 0 0 0 0 0 0 0 0 ENERGY: 97050 224.2880 710.1149 318.9891 35.6375 -22760.5054 1562.8969 2.6719 0.0000 4371.6464 -15534.2608 315.1060 -15516.1759 -15515.8840 313.6608 PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 232.9062 717.3883 311.4409 44.2087 -22864.6860 1720.6968 4.0584 0.0000 4300.7362 -15533.2504 309.9948 -15514.7106 -15515.4954 313.0002 PRESSURE: 97150 0 0 0 0 0 0 0 0 0 GPRESSURE: 97150 0 0 0 0 0 0 0 0 0 PRESSAVG: 97150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97150 0 0 0 0 0 0 0 0 0 ENERGY: 97150 241.2731 721.9839 310.7021 47.7289 -22730.3558 1567.3199 3.6601 0.0000 4304.6552 -15533.0326 310.2773 -15514.5901 -15515.7477 313.7354 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 243.2786 716.9324 297.8693 34.6976 -22803.1486 1609.8994 2.6630 0.0000 4363.8772 -15533.9311 314.5460 -15515.3944 -15516.1953 315.4587 PRESSURE: 97250 0 0 0 0 0 0 0 0 0 GPRESSURE: 97250 0 0 0 0 0 0 0 0 0 PRESSAVG: 97250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97250 0 0 0 0 0 0 0 0 0 ENERGY: 97250 227.7944 711.3158 301.5439 41.1805 -22740.4238 1576.9080 2.6973 0.0000 4345.1035 -15533.8803 313.1928 -15515.4865 -15514.9894 314.4592 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 218.7197 692.2129 320.7385 38.1687 -22845.2787 1743.4326 2.4452 0.0000 4296.1363 -15533.4249 309.6633 -15514.7417 -15515.5694 316.6581 PRESSURE: 97350 0 0 0 0 0 0 0 0 0 GPRESSURE: 97350 0 0 0 0 0 0 0 0 0 PRESSAVG: 97350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97350 0 0 0 0 0 0 0 0 0 ENERGY: 97350 211.9224 713.8535 295.0928 38.3837 -22896.2250 1664.0263 5.9762 0.0000 4432.2408 -15534.7294 319.4736 -15516.3651 -15515.9418 313.5537 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 209.0904 710.7292 298.5383 38.3707 -22834.6947 1637.5286 3.3984 0.0000 4401.1096 -15535.9295 317.2297 -15518.0196 -15515.7961 317.6243 PRESSURE: 97450 0 0 0 0 0 0 0 0 0 GPRESSURE: 97450 0 0 0 0 0 0 0 0 0 PRESSAVG: 97450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97450 0 0 0 0 0 0 0 0 0 ENERGY: 97450 222.4799 701.7809 304.8454 36.7729 -22718.6061 1556.6133 7.3939 0.0000 4354.0279 -15534.6919 313.8361 -15516.4813 -15515.5771 314.5855 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 TIMING: 97500 CPU: 13845.9, 0.141742/step Wall: 13861.2, 0.141723/step, 15.8454 hours remaining, 22936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 97500 219.0598 711.2387 286.8036 35.7121 -22850.2982 1614.7458 6.3887 0.0000 4441.4284 -15534.9211 320.1358 -15516.8863 -15516.0884 314.7628 PRESSURE: 97550 0 0 0 0 0 0 0 0 0 GPRESSURE: 97550 0 0 0 0 0 0 0 0 0 PRESSAVG: 97550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97550 0 0 0 0 0 0 0 0 0 ENERGY: 97550 238.6447 719.2794 308.6804 40.2685 -22735.7439 1575.4369 3.6916 0.0000 4315.4714 -15534.2708 311.0569 -15515.9614 -15515.3774 315.0657 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 233.0309 736.6117 298.9169 35.9533 -22910.6128 1683.3972 4.2418 0.0000 4383.8100 -15534.6509 315.9827 -15516.3183 -15515.9177 313.4367 PRESSURE: 97650 0 0 0 0 0 0 0 0 0 GPRESSURE: 97650 0 0 0 0 0 0 0 0 0 PRESSAVG: 97650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97650 0 0 0 0 0 0 0 0 0 ENERGY: 97650 247.1110 699.5298 305.9051 39.9060 -22805.9558 1567.5513 4.9756 0.0000 4406.3987 -15534.5783 317.6109 -15516.5535 -15515.1116 316.1297 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 241.4696 698.9410 311.0874 40.5265 -22816.7845 1657.3129 6.9210 0.0000 4327.1628 -15533.3632 311.8996 -15514.9721 -15515.5242 316.7521 PRESSURE: 97750 0 0 0 0 0 0 0 0 0 GPRESSURE: 97750 0 0 0 0 0 0 0 0 0 PRESSAVG: 97750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97750 0 0 0 0 0 0 0 0 0 ENERGY: 97750 248.2713 711.3563 314.2552 34.5305 -22726.7553 1519.2773 2.0830 0.0000 4363.2839 -15533.6978 314.5032 -15515.4340 -15515.7351 312.3901 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 224.4608 704.1013 304.0285 33.3105 -22744.1637 1592.7190 3.4546 0.0000 4347.5095 -15534.5796 313.3662 -15516.5318 -15515.8193 312.3339 PRESSURE: 97850 0 0 0 0 0 0 0 0 0 GPRESSURE: 97850 0 0 0 0 0 0 0 0 0 PRESSAVG: 97850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97850 0 0 0 0 0 0 0 0 0 ENERGY: 97850 228.7014 700.4508 306.9773 46.3096 -22846.7222 1599.5240 4.3151 0.0000 4425.4071 -15535.0369 318.9810 -15516.9105 -15516.0943 314.4930 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 252.0878 702.8334 305.8198 38.1500 -22831.4333 1603.8830 7.4529 0.0000 4386.7602 -15534.4460 316.1954 -15516.1699 -15515.6322 316.2394 PRESSURE: 97950 0 0 0 0 0 0 0 0 0 GPRESSURE: 97950 0 0 0 0 0 0 0 0 0 PRESSAVG: 97950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97950 0 0 0 0 0 0 0 0 0 ENERGY: 97950 243.9364 741.6158 311.0882 45.9462 -22806.6076 1624.2313 4.6084 0.0000 4300.7359 -15534.4453 309.9948 -15516.1050 -15515.7560 312.7648 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 13916.7, 0.1416/step Wall: 13932, 0.141579/step, 15.8097 hours remaining, 22936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 98000 247.1241 734.9770 313.0827 43.4962 -22674.1480 1490.2892 4.4399 0.0000 4308.0835 -15532.6553 310.5244 -15513.7581 -15515.7197 312.1562 PRESSURE: 98050 0 0 0 0 0 0 0 0 0 GPRESSURE: 98050 0 0 0 0 0 0 0 0 0 PRESSAVG: 98050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98050 0 0 0 0 0 0 0 0 0 ENERGY: 98050 226.5607 749.0714 315.0042 36.8812 -22768.2813 1557.8767 4.1835 0.0000 4345.4600 -15533.2436 313.2185 -15514.7129 -15515.4621 313.2463 PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 227.7507 732.8992 302.5354 42.6344 -22893.3977 1644.0925 4.6722 0.0000 4404.4722 -15534.3411 317.4721 -15515.8759 -15516.2415 315.6864 PRESSURE: 98150 0 0 0 0 0 0 0 0 0 GPRESSURE: 98150 0 0 0 0 0 0 0 0 0 PRESSAVG: 98150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98150 0 0 0 0 0 0 0 0 0 ENERGY: 98150 212.0061 685.4305 307.2486 37.2962 -22781.8233 1625.5914 5.4276 0.0000 4373.7589 -15535.0641 315.2583 -15516.9675 -15515.6704 314.6353 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 230.3302 700.8864 301.0785 35.5465 -22873.8875 1636.6704 4.0935 0.0000 4429.6128 -15535.6692 319.2842 -15517.4814 -15516.0869 315.5641 PRESSURE: 98250 0 0 0 0 0 0 0 0 0 GPRESSURE: 98250 0 0 0 0 0 0 0 0 0 PRESSAVG: 98250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98250 0 0 0 0 0 0 0 0 0 ENERGY: 98250 244.5712 713.0902 306.7478 38.5037 -22736.4392 1563.2250 4.2020 0.0000 4331.9571 -15534.1424 312.2452 -15515.6088 -15515.5869 315.5127 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 229.8885 713.9394 305.4091 40.2648 -22790.3185 1595.0991 2.3144 0.0000 4369.5932 -15533.8099 314.9580 -15514.9296 -15515.8335 312.7258 PRESSURE: 98350 0 0 0 0 0 0 0 0 0 GPRESSURE: 98350 0 0 0 0 0 0 0 0 0 PRESSAVG: 98350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98350 0 0 0 0 0 0 0 0 0 ENERGY: 98350 243.8809 706.7721 303.6204 38.6829 -22769.2430 1558.1562 1.2314 0.0000 4382.7603 -15534.1387 315.9071 -15515.6008 -15515.3219 315.1034 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 224.2485 682.5315 310.7246 46.4787 -22757.5952 1547.1748 4.6573 0.0000 4405.9395 -15535.8402 317.5778 -15517.9336 -15515.7117 315.8538 PRESSURE: 98450 0 0 0 0 0 0 0 0 0 GPRESSURE: 98450 0 0 0 0 0 0 0 0 0 PRESSAVG: 98450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98450 0 0 0 0 0 0 0 0 0 ENERGY: 98450 208.5523 714.7426 287.6505 38.1689 -22699.8788 1507.6635 4.8083 0.0000 4403.2745 -15535.0182 317.3857 -15516.8969 -15515.8357 312.3248 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 TIMING: 98500 CPU: 13988, 0.142648/step Wall: 14003.7, 0.143289/step, 15.9807 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 98500 233.0665 706.4593 304.7317 35.9311 -22767.0244 1579.8033 8.0168 0.0000 4364.7515 -15534.2643 314.6090 -15515.8880 -15515.7190 313.0522 PRESSURE: 98550 0 0 0 0 0 0 0 0 0 GPRESSURE: 98550 0 0 0 0 0 0 0 0 0 PRESSAVG: 98550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98550 0 0 0 0 0 0 0 0 0 ENERGY: 98550 238.1221 699.5600 288.8850 39.1965 -22815.6424 1554.4606 5.8304 0.0000 4454.4330 -15535.1549 321.0732 -15516.7703 -15515.9570 316.1278 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 248.3161 708.1632 288.5733 47.9605 -22828.3503 1586.4387 3.1309 0.0000 4411.2677 -15534.5000 317.9619 -15515.7399 -15515.4809 318.6802 PRESSURE: 98650 0 0 0 0 0 0 0 0 0 GPRESSURE: 98650 0 0 0 0 0 0 0 0 0 PRESSAVG: 98650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98650 0 0 0 0 0 0 0 0 0 ENERGY: 98650 279.7134 671.4030 292.4057 41.7759 -22714.0959 1542.0290 2.5286 0.0000 4350.6658 -15533.5745 313.5937 -15514.4972 -15515.6220 315.9237 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 233.9709 698.8996 294.4068 53.0626 -22671.0407 1511.7841 4.7023 0.0000 4340.5903 -15533.6241 312.8675 -15514.6784 -15515.4470 314.5972 PRESSURE: 98750 0 0 0 0 0 0 0 0 0 GPRESSURE: 98750 0 0 0 0 0 0 0 0 0 PRESSAVG: 98750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98750 0 0 0 0 0 0 0 0 0 ENERGY: 98750 247.8653 706.9557 293.6537 40.7479 -22765.8444 1515.8491 10.6817 0.0000 4416.0792 -15534.0118 318.3087 -15514.9215 -15515.8690 315.0769 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 223.3413 715.8584 303.3491 47.0145 -22717.2493 1548.1772 9.5652 0.0000 4335.2167 -15534.7268 312.4802 -15516.2331 -15515.2201 313.5167 PRESSURE: 98850 0 0 0 0 0 0 0 0 0 GPRESSURE: 98850 0 0 0 0 0 0 0 0 0 PRESSAVG: 98850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98850 0 0 0 0 0 0 0 0 0 ENERGY: 98850 245.3452 703.7801 291.0042 41.2654 -22873.0416 1639.2447 8.3273 0.0000 4408.9171 -15535.1576 317.7925 -15516.4531 -15515.8857 315.3788 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 240.3845 700.6741 284.2721 40.4129 -22794.4002 1563.2273 7.4585 0.0000 4423.6019 -15534.3690 318.8509 -15515.8959 -15515.2438 316.0017 PRESSURE: 98950 0 0 0 0 0 0 0 0 0 GPRESSURE: 98950 0 0 0 0 0 0 0 0 0 PRESSAVG: 98950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98950 0 0 0 0 0 0 0 0 0 ENERGY: 98950 248.5858 728.6637 288.4513 32.3337 -22824.3078 1589.1822 5.4288 0.0000 4397.5471 -15534.1151 316.9729 -15515.3953 -15515.9737 315.2642 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 14058.7, 0.141371/step Wall: 14074.3, 0.14135/step, 15.7448 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 99000 240.9725 710.6530 296.6557 39.8636 -22902.7885 1680.5227 2.5063 0.0000 4398.7723 -15532.8425 317.0612 -15513.5956 -15516.1161 317.2919 PRESSURE: 99050 0 0 0 0 0 0 0 0 0 GPRESSURE: 99050 0 0 0 0 0 0 0 0 0 PRESSAVG: 99050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99050 0 0 0 0 0 0 0 0 0 ENERGY: 99050 237.8069 724.9292 293.8386 39.0530 -22861.0050 1598.2612 2.3991 0.0000 4429.9504 -15534.7666 319.3085 -15516.3576 -15515.8250 318.2391 PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 255.9384 708.6133 297.9029 45.1037 -22944.1427 1635.2309 1.0083 0.0000 4465.1111 -15535.2340 321.8429 -15516.8302 -15516.0639 315.8155 PRESSURE: 99150 0 0 0 0 0 0 0 0 0 GPRESSURE: 99150 0 0 0 0 0 0 0 0 0 PRESSAVG: 99150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99150 0 0 0 0 0 0 0 0 0 ENERGY: 99150 237.3691 706.3442 288.6274 37.2412 -22839.0743 1661.4606 4.2633 0.0000 4369.7451 -15534.0235 314.9690 -15515.5166 -15515.7326 317.9215 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 226.2771 700.2836 294.3605 32.8353 -22733.1436 1557.6170 2.2522 0.0000 4385.2900 -15534.2279 316.0894 -15515.7767 -15515.7953 315.9629 PRESSURE: 99250 0 0 0 0 0 0 0 0 0 GPRESSURE: 99250 0 0 0 0 0 0 0 0 0 PRESSAVG: 99250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99250 0 0 0 0 0 0 0 0 0 ENERGY: 99250 241.1362 702.7868 315.4220 45.1893 -22870.8309 1647.4826 2.5522 0.0000 4381.4838 -15534.7780 315.8151 -15516.6394 -15515.2743 316.6514 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 256.1101 686.9893 303.0817 43.5020 -22869.1734 1646.4777 6.6105 0.0000 4392.3792 -15534.0230 316.6004 -15515.5940 -15515.6209 318.7354 PRESSURE: 99350 0 0 0 0 0 0 0 0 0 GPRESSURE: 99350 0 0 0 0 0 0 0 0 0 PRESSAVG: 99350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99350 0 0 0 0 0 0 0 0 0 ENERGY: 99350 229.7479 727.3985 297.7106 50.4320 -22822.7316 1613.3938 2.7900 0.0000 4366.8285 -15534.4303 314.7587 -15516.3469 -15515.3448 315.9395 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 235.9346 701.7997 286.4638 40.7551 -22770.5671 1525.9128 7.2272 0.0000 4438.4534 -15534.0204 319.9214 -15515.7572 -15515.8239 316.2867 PRESSURE: 99450 0 0 0 0 0 0 0 0 0 GPRESSURE: 99450 0 0 0 0 0 0 0 0 0 PRESSAVG: 99450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99450 0 0 0 0 0 0 0 0 0 ENERGY: 99450 234.8294 676.4129 286.6054 35.3049 -22774.9260 1631.4518 3.7204 0.0000 4370.9859 -15535.6153 315.0584 -15517.6536 -15516.3764 314.6553 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 TIMING: 99500 CPU: 14130.1, 0.142916/step Wall: 14145.8, 0.142897/step, 15.8973 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 99500 232.8313 723.6769 295.9913 44.6900 -22714.5463 1515.1349 5.3174 0.0000 4363.6767 -15533.2279 314.5315 -15514.8178 -15515.4979 313.4450 PRESSURE: 99550 0 0 0 0 0 0 0 0 0 GPRESSURE: 99550 0 0 0 0 0 0 0 0 0 PRESSAVG: 99550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99550 0 0 0 0 0 0 0 0 0 ENERGY: 99550 224.9579 742.2850 290.4987 43.6398 -22798.5776 1609.0129 2.0970 0.0000 4352.0367 -15534.0497 313.6925 -15515.7114 -15515.7503 313.5498 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 226.2475 697.0302 297.7609 36.5316 -22845.2727 1648.5184 6.2285 0.0000 4398.7790 -15534.1768 317.0617 -15515.8753 -15515.7915 316.9079 PRESSURE: 99650 0 0 0 0 0 0 0 0 0 GPRESSURE: 99650 0 0 0 0 0 0 0 0 0 PRESSAVG: 99650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99650 0 0 0 0 0 0 0 0 0 ENERGY: 99650 243.7945 707.7098 300.8075 39.9432 -22776.5693 1574.3312 4.0482 0.0000 4372.5119 -15533.4229 315.1684 -15514.9046 -15515.8796 316.6674 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 246.8407 686.8944 317.9758 47.4703 -22882.6588 1643.9460 9.2791 0.0000 4396.6116 -15533.6407 316.9055 -15515.1500 -15515.8071 316.5402 PRESSURE: 99750 0 0 0 0 0 0 0 0 0 GPRESSURE: 99750 0 0 0 0 0 0 0 0 0 PRESSAVG: 99750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99750 0 0 0 0 0 0 0 0 0 ENERGY: 99750 280.9050 700.1252 285.1854 39.8969 -22778.3639 1604.4509 5.3272 0.0000 4329.7079 -15532.7654 312.0831 -15514.0854 -15515.3812 316.8592 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 226.0780 709.8657 310.3101 46.9097 -22858.4252 1659.9231 6.6627 0.0000 4362.7023 -15535.9735 314.4613 -15518.0755 -15515.7793 312.7191 PRESSURE: 99850 0 0 0 0 0 0 0 0 0 GPRESSURE: 99850 0 0 0 0 0 0 0 0 0 PRESSAVG: 99850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99850 0 0 0 0 0 0 0 0 0 ENERGY: 99850 245.0030 691.3352 292.0839 48.8490 -22827.7427 1602.2529 5.1124 0.0000 4407.6914 -15535.4148 317.7041 -15517.2116 -15515.9347 315.6524 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 253.2083 731.1331 299.5077 39.2719 -22763.2551 1534.5837 5.2104 0.0000 4367.7489 -15532.5910 314.8251 -15513.5793 -15515.2016 315.4184 PRESSURE: 99950 0 0 0 0 0 0 0 0 0 GPRESSURE: 99950 0 0 0 0 0 0 0 0 0 PRESSAVG: 99950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99950 0 0 0 0 0 0 0 0 0 ENERGY: 99950 231.5499 732.0382 288.6826 43.1840 -22819.5131 1631.9608 2.7631 0.0000 4357.0287 -15532.3058 314.0524 -15513.0026 -15515.7525 314.2008 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 14201.2, 0.142092/step Wall: 14216.8, 0.142102/step, 15.7891 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100000 219.4489 714.0571 285.6820 37.4861 -22866.5541 1662.3266 1.6580 0.0000 4410.5515 -15535.3440 317.9103 -15516.8248 -15515.6728 314.9854 PRESSURE: 100050 0 0 0 0 0 0 0 0 0 GPRESSURE: 100050 0 0 0 0 0 0 0 0 0 PRESSAVG: 100050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100050 0 0 0 0 0 0 0 0 0 ENERGY: 100050 243.4319 660.0227 297.3795 37.9495 -22890.7383 1648.2770 2.6710 0.0000 4465.3563 -15535.6504 321.8606 -15517.3021 -15515.5133 316.4485 PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 251.8239 722.5643 302.4095 45.9942 -22728.7253 1582.3547 4.3073 0.0000 4287.4612 -15531.8103 309.0380 -15512.4796 -15515.1883 313.6055 PRESSURE: 100150 0 0 0 0 0 0 0 0 0 GPRESSURE: 100150 0 0 0 0 0 0 0 0 0 PRESSAVG: 100150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100150 0 0 0 0 0 0 0 0 0 ENERGY: 100150 214.1794 727.7989 292.8189 41.7379 -22832.1991 1618.0576 2.1585 0.0000 4400.4970 -15534.9509 317.1855 -15516.5857 -15515.6830 312.8546 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 245.8898 697.8362 301.6815 41.6901 -22748.6700 1615.1569 5.1470 0.0000 4307.9678 -15533.3006 310.5161 -15514.6459 -15515.1106 313.8099 PRESSURE: 100250 0 0 0 0 0 0 0 0 0 GPRESSURE: 100250 0 0 0 0 0 0 0 0 0 PRESSAVG: 100250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100250 0 0 0 0 0 0 0 0 0 ENERGY: 100250 227.3768 690.6234 305.8805 46.8584 -22807.2074 1609.1409 6.2250 0.0000 4386.2927 -15534.8097 316.1617 -15516.3879 -15515.8058 313.1272 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 241.7607 707.2285 325.1646 36.9661 -22881.8199 1594.9334 5.2019 0.0000 4435.7338 -15534.8309 319.7254 -15516.5083 -15515.5413 313.5311 PRESSURE: 100350 0 0 0 0 0 0 0 0 0 GPRESSURE: 100350 0 0 0 0 0 0 0 0 0 PRESSAVG: 100350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100350 0 0 0 0 0 0 0 0 0 ENERGY: 100350 238.3765 680.3500 305.7859 39.4042 -22762.7193 1584.7375 5.8276 0.0000 4374.0872 -15534.1504 315.2819 -15515.6679 -15515.4641 314.8888 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 250.8866 707.1365 297.1581 48.2113 -22917.5943 1677.3264 4.5662 0.0000 4397.6151 -15534.6941 316.9778 -15516.4733 -15515.7855 316.0158 PRESSURE: 100450 0 0 0 0 0 0 0 0 0 GPRESSURE: 100450 0 0 0 0 0 0 0 0 0 PRESSAVG: 100450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100450 0 0 0 0 0 0 0 0 0 ENERGY: 100450 254.0566 704.1482 297.5821 47.9734 -22825.7512 1636.5112 2.7045 0.0000 4347.9166 -15534.8587 313.3956 -15516.7100 -15515.6110 315.0857 PRESSURE: 100500 0 0 0 0 0 0 0 0 0 GPRESSURE: 100500 0 0 0 0 0 0 0 0 0 PRESSAVG: 100500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100500 0 0 0 0 0 0 0 0 0 TIMING: 100500 CPU: 14272, 0.141538/step Wall: 14287.9, 0.142189/step, 15.779 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 100500 251.6622 694.6382 293.3616 34.9801 -22811.8740 1646.4946 3.0767 0.0000 4353.2211 -15534.4395 313.7779 -15516.1326 -15515.3133 313.2877 PRESSURE: 100550 0 0 0 0 0 0 0 0 0 GPRESSURE: 100550 0 0 0 0 0 0 0 0 0 PRESSAVG: 100550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100550 0 0 0 0 0 0 0 0 0 ENERGY: 100550 237.5403 702.1872 287.1310 43.5785 -22705.2802 1480.6151 2.3557 0.0000 4416.3976 -15535.4748 318.3316 -15517.7467 -15515.3007 315.3234 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 ENERGY: 100600 240.7672 684.1017 295.5705 40.8840 -22837.8755 1641.9102 3.4982 0.0000 4396.5616 -15534.5819 316.9019 -15516.2213 -15515.7959 314.2717 PRESSURE: 100650 0 0 0 0 0 0 0 0 0 GPRESSURE: 100650 0 0 0 0 0 0 0 0 0 PRESSAVG: 100650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100650 0 0 0 0 0 0 0 0 0 ENERGY: 100650 241.8189 731.6424 304.0572 39.8951 -22668.1833 1485.9132 3.5482 0.0000 4327.4028 -15533.9055 311.9169 -15515.4351 -15515.0807 314.0329 PRESSURE: 100700 0 0 0 0 0 0 0 0 0 GPRESSURE: 100700 0 0 0 0 0 0 0 0 0 PRESSAVG: 100700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100700 0 0 0 0 0 0 0 0 0 ENERGY: 100700 243.4507 694.5921 314.8538 38.8391 -22732.0330 1516.0382 3.6813 0.0000 4386.3141 -15534.2638 316.1632 -15515.7916 -15515.7037 312.4236 PRESSURE: 100750 0 0 0 0 0 0 0 0 0 GPRESSURE: 100750 0 0 0 0 0 0 0 0 0 PRESSAVG: 100750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100750 0 0 0 0 0 0 0 0 0 ENERGY: 100750 216.5662 705.2450 303.6039 37.1875 -22818.1905 1611.4298 3.8009 0.0000 4404.0262 -15536.3309 317.4399 -15518.4898 -15515.8247 312.3061 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 ENERGY: 100800 207.5093 677.4910 300.2024 42.7969 -22942.0826 1707.2664 3.0981 0.0000 4467.3649 -15536.3536 322.0053 -15518.3432 -15516.0002 315.7794 PRESSURE: 100850 0 0 0 0 0 0 0 0 0 GPRESSURE: 100850 0 0 0 0 0 0 0 0 0 PRESSAVG: 100850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100850 0 0 0 0 0 0 0 0 0 ENERGY: 100850 226.4800 668.9008 303.2782 46.5417 -22714.0355 1570.0866 4.6881 0.0000 4360.2376 -15533.8226 314.2837 -15515.4946 -15514.5557 316.2109 PRESSURE: 100900 0 0 0 0 0 0 0 0 0 GPRESSURE: 100900 0 0 0 0 0 0 0 0 0 PRESSAVG: 100900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100900 0 0 0 0 0 0 0 0 0 ENERGY: 100900 225.6295 719.4408 296.6513 39.1813 -22844.1795 1645.6936 2.3482 0.0000 4381.2547 -15533.9801 315.7986 -15515.2381 -15515.3550 314.2488 PRESSURE: 100950 0 0 0 0 0 0 0 0 0 GPRESSURE: 100950 0 0 0 0 0 0 0 0 0 PRESSAVG: 100950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100950 0 0 0 0 0 0 0 0 0 ENERGY: 100950 247.9965 707.9651 299.3921 54.8957 -22784.6876 1572.6581 2.8448 0.0000 4365.5084 -15533.4269 314.6636 -15514.7495 -15514.9979 315.4865 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 TIMING: 101000 CPU: 14342.6, 0.141377/step Wall: 14358.6, 0.141356/step, 15.6669 hours remaining, 22996 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 101000 230.1645 701.5228 305.3452 42.3059 -22895.3773 1673.4961 7.0650 0.0000 4401.4217 -15534.0560 317.2522 -15515.4876 -15515.1794 314.9929 PRESSURE: 101050 0 0 0 0 0 0 0 0 0 GPRESSURE: 101050 0 0 0 0 0 0 0 0 0 PRESSAVG: 101050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101050 0 0 0 0 0 0 0 0 0 ENERGY: 101050 257.6152 696.1707 305.0641 45.4510 -22744.1844 1542.0929 1.8671 0.0000 4361.7612 -15534.1622 314.3935 -15515.7345 -15515.1812 315.6312 PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 247.0385 719.3360 308.9372 39.7312 -22778.9145 1635.9232 2.1473 0.0000 4293.5162 -15532.2849 309.4744 -15513.7082 -15514.8805 311.4473 PRESSURE: 101150 0 0 0 0 0 0 0 0 0 GPRESSURE: 101150 0 0 0 0 0 0 0 0 0 PRESSAVG: 101150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101150 0 0 0 0 0 0 0 0 0 ENERGY: 101150 241.7445 705.5377 300.8371 36.2708 -22732.9674 1610.8457 4.0643 0.0000 4300.0164 -15533.6508 309.9429 -15515.3582 -15515.2930 314.7119 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 ENERGY: 101200 263.7370 707.9137 309.9622 44.5620 -22806.9683 1579.5216 7.0452 0.0000 4361.4550 -15532.7716 314.3714 -15513.9926 -15515.4309 314.5333 PRESSURE: 101250 0 0 0 0 0 0 0 0 0 GPRESSURE: 101250 0 0 0 0 0 0 0 0 0 PRESSAVG: 101250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101250 0 0 0 0 0 0 0 0 0 ENERGY: 101250 224.9288 678.0839 320.7206 51.8961 -22746.3222 1535.7637 3.8441 0.0000 4397.7993 -15533.2857 316.9911 -15514.6443 -15515.4182 313.1290 PRESSURE: 101300 0 0 0 0 0 0 0 0 0 GPRESSURE: 101300 0 0 0 0 0 0 0 0 0 PRESSAVG: 101300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101300 0 0 0 0 0 0 0 0 0 ENERGY: 101300 242.2724 719.4697 309.7192 39.0066 -22849.8698 1616.0457 3.9789 0.0000 4384.8273 -15534.5501 316.0561 -15516.1610 -15515.5297 315.3871 PRESSURE: 101350 0 0 0 0 0 0 0 0 0 GPRESSURE: 101350 0 0 0 0 0 0 0 0 0 PRESSAVG: 101350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101350 0 0 0 0 0 0 0 0 0 ENERGY: 101350 238.6222 716.6034 306.9806 43.4902 -22776.3132 1601.7929 6.5308 0.0000 4327.8102 -15534.4829 311.9463 -15516.1123 -15515.3268 314.4785 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 ENERGY: 101400 215.9717 710.2633 312.0249 32.8909 -22917.5456 1650.7141 3.6694 0.0000 4457.6276 -15534.3839 321.3035 -15516.0354 -15515.6570 314.2400 PRESSURE: 101450 0 0 0 0 0 0 0 0 0 GPRESSURE: 101450 0 0 0 0 0 0 0 0 0 PRESSAVG: 101450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101450 0 0 0 0 0 0 0 0 0 ENERGY: 101450 223.0155 723.8096 303.8689 40.4208 -22785.1813 1567.7544 2.7633 0.0000 4389.1838 -15534.3651 316.3701 -15516.2328 -15515.0921 316.1869 PRESSURE: 101500 0 0 0 0 0 0 0 0 0 GPRESSURE: 101500 0 0 0 0 0 0 0 0 0 PRESSAVG: 101500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101500 0 0 0 0 0 0 0 0 0 TIMING: 101500 CPU: 14413.5, 0.141814/step Wall: 14429.5, 0.141793/step, 15.6957 hours remaining, 23060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 101500 247.9812 682.0895 290.9977 40.1003 -22843.1464 1647.5587 7.1822 0.0000 4392.9599 -15534.2771 316.6423 -15515.9654 -15515.3138 316.3715 PRESSURE: 101550 0 0 0 0 0 0 0 0 0 GPRESSURE: 101550 0 0 0 0 0 0 0 0 0 PRESSAVG: 101550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101550 0 0 0 0 0 0 0 0 0 ENERGY: 101550 236.2529 700.7239 306.0416 37.5526 -22719.1640 1601.0001 4.9867 0.0000 4300.3903 -15532.2158 309.9699 -15513.2468 -15515.4108 314.3508 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 ENERGY: 101600 214.3886 681.3323 301.3047 38.6126 -22698.0779 1576.5156 3.4321 0.0000 4348.7320 -15533.7599 313.4543 -15515.6490 -15514.9843 314.4080 PRESSURE: 101650 0 0 0 0 0 0 0 0 0 GPRESSURE: 101650 0 0 0 0 0 0 0 0 0 PRESSAVG: 101650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101650 0 0 0 0 0 0 0 0 0 ENERGY: 101650 231.4007 703.2787 302.1716 40.3758 -22673.1962 1588.9695 4.8953 0.0000 4269.3060 -15532.7986 307.7294 -15514.4708 -15515.1927 313.4244 PRESSURE: 101700 0 0 0 0 0 0 0 0 0 GPRESSURE: 101700 0 0 0 0 0 0 0 0 0 PRESSAVG: 101700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101700 0 0 0 0 0 0 0 0 0 ENERGY: 101700 229.3647 694.9203 299.6569 37.2334 -22795.3913 1664.3324 2.9993 0.0000 4334.5665 -15532.3177 312.4333 -15513.6598 -15515.2406 311.9474 PRESSURE: 101750 0 0 0 0 0 0 0 0 0 GPRESSURE: 101750 0 0 0 0 0 0 0 0 0 PRESSAVG: 101750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101750 0 0 0 0 0 0 0 0 0 ENERGY: 101750 246.9578 690.2293 310.6464 39.1041 -22884.3407 1729.8232 2.3219 0.0000 4332.8730 -15532.3849 312.3112 -15513.9717 -15514.9895 316.7907 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 ENERGY: 101800 228.4699 719.5178 302.7004 37.9992 -22726.0019 1593.7665 4.9245 0.0000 4305.7255 -15532.8982 310.3545 -15514.6467 -15514.5614 315.1074 PRESSURE: 101850 0 0 0 0 0 0 0 0 0 GPRESSURE: 101850 0 0 0 0 0 0 0 0 0 PRESSAVG: 101850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101850 0 0 0 0 0 0 0 0 0 ENERGY: 101850 254.2373 676.1940 299.9603 40.7234 -22868.2982 1732.5549 7.4511 0.0000 4324.3611 -15532.8162 311.6977 -15514.3016 -15515.3079 313.5897 PRESSURE: 101900 0 0 0 0 0 0 0 0 0 GPRESSURE: 101900 0 0 0 0 0 0 0 0 0 PRESSAVG: 101900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101900 0 0 0 0 0 0 0 0 0 ENERGY: 101900 228.4279 716.8023 295.4270 43.1454 -22770.9085 1615.6500 2.8791 0.0000 4335.1120 -15533.4648 312.4726 -15515.2646 -15515.3053 314.2399 PRESSURE: 101950 0 0 0 0 0 0 0 0 0 GPRESSURE: 101950 0 0 0 0 0 0 0 0 0 PRESSAVG: 101950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101950 0 0 0 0 0 0 0 0 0 ENERGY: 101950 237.7352 690.5875 299.4696 42.3476 -22825.9023 1664.5005 1.8590 0.0000 4355.9036 -15533.4993 313.9713 -15515.4032 -15515.2694 315.9292 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 14484.2, 0.141251/step Wall: 14500.1, 0.141231/step, 15.6138 hours remaining, 23060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 102000 226.4018 717.6296 309.8886 35.6553 -22634.1497 1496.0980 5.4233 0.0000 4311.0113 -15532.0418 310.7355 -15513.6010 -15514.7099 315.4402 PRESSURE: 102050 0 0 0 0 0 0 0 0 0 GPRESSURE: 102050 0 0 0 0 0 0 0 0 0 PRESSAVG: 102050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102050 0 0 0 0 0 0 0 0 0 ENERGY: 102050 229.1515 700.9659 287.6159 35.5899 -22723.7501 1615.7044 3.9620 0.0000 4317.6037 -15533.1568 311.2106 -15514.9272 -15515.2997 311.3943 PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 232.0516 716.0959 279.4987 39.4733 -22649.7991 1517.8985 3.5772 0.0000 4329.2838 -15531.9201 312.0525 -15513.2934 -15514.9819 312.7680 PRESSURE: 102150 0 0 0 0 0 0 0 0 0 GPRESSURE: 102150 0 0 0 0 0 0 0 0 0 PRESSAVG: 102150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102150 0 0 0 0 0 0 0 0 0 ENERGY: 102150 253.0453 691.6911 310.9500 41.2560 -22845.7583 1660.6959 5.6002 0.0000 4348.8935 -15533.6263 313.4660 -15515.5925 -15515.0546 313.8127 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 ENERGY: 102200 227.4250 718.7149 306.3449 44.5511 -22724.1302 1544.8285 2.0668 0.0000 4347.6515 -15532.5475 313.3765 -15514.1464 -15515.1027 315.7259 PRESSURE: 102250 0 0 0 0 0 0 0 0 0 GPRESSURE: 102250 0 0 0 0 0 0 0 0 0 PRESSAVG: 102250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102250 0 0 0 0 0 0 0 0 0 ENERGY: 102250 230.5702 710.1847 302.2955 41.1061 -22810.2000 1688.3822 3.7056 0.0000 4301.8081 -15532.1476 310.0721 -15513.5427 -15515.1726 312.7619 PRESSURE: 102300 0 0 0 0 0 0 0 0 0 GPRESSURE: 102300 0 0 0 0 0 0 0 0 0 PRESSAVG: 102300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102300 0 0 0 0 0 0 0 0 0 ENERGY: 102300 213.4203 701.4746 315.1868 44.5255 -22696.8078 1614.5462 5.6702 0.0000 4269.5748 -15532.4093 307.7487 -15514.1080 -15514.9965 312.3921 PRESSURE: 102350 0 0 0 0 0 0 0 0 0 GPRESSURE: 102350 0 0 0 0 0 0 0 0 0 PRESSAVG: 102350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102350 0 0 0 0 0 0 0 0 0 ENERGY: 102350 230.3923 731.4086 308.2940 34.3107 -22964.7220 1771.8249 5.0973 0.0000 4350.5567 -15532.8375 313.5859 -15514.4966 -15515.3307 312.5823 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 ENERGY: 102400 239.4420 674.8241 311.2964 37.4262 -22751.5238 1585.8397 4.9374 0.0000 4364.4089 -15533.3490 314.5843 -15515.2487 -15515.2553 314.9441 PRESSURE: 102450 0 0 0 0 0 0 0 0 0 GPRESSURE: 102450 0 0 0 0 0 0 0 0 0 PRESSAVG: 102450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102450 0 0 0 0 0 0 0 0 0 ENERGY: 102450 221.7554 687.7733 291.2141 35.3818 -22873.3588 1692.1668 3.0187 0.0000 4407.0141 -15535.0347 317.6553 -15517.3378 -15515.1041 314.2408 PRESSURE: 102500 0 0 0 0 0 0 0 0 0 GPRESSURE: 102500 0 0 0 0 0 0 0 0 0 PRESSAVG: 102500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102500 0 0 0 0 0 0 0 0 0 TIMING: 102500 CPU: 14554.9, 0.141446/step Wall: 14571.1, 0.142062/step, 15.6861 hours remaining, 23060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 102500 214.7902 725.9948 299.8071 40.5415 -22795.7882 1595.1149 3.4327 0.0000 4382.4687 -15533.6384 315.8861 -15515.5325 -15514.8335 316.5075 PRESSURE: 102550 0 0 0 0 0 0 0 0 0 GPRESSURE: 102550 0 0 0 0 0 0 0 0 0 PRESSAVG: 102550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102550 0 0 0 0 0 0 0 0 0 ENERGY: 102550 219.6561 710.1616 291.5526 43.5442 -22643.6248 1490.6295 2.8140 0.0000 4351.4113 -15533.8555 313.6475 -15515.8639 -15515.1024 313.9575 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 ENERGY: 102600 244.9558 697.8932 294.9719 38.2143 -22788.3840 1584.3633 7.9277 0.0000 4386.1816 -15533.8761 316.1537 -15515.7726 -15515.2757 314.6377 PRESSURE: 102650 0 0 0 0 0 0 0 0 0 GPRESSURE: 102650 0 0 0 0 0 0 0 0 0 PRESSAVG: 102650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102650 0 0 0 0 0 0 0 0 0 ENERGY: 102650 229.1328 675.5281 298.7647 32.4289 -22704.6169 1590.8749 6.1642 0.0000 4338.2889 -15533.4344 312.7016 -15515.5093 -15515.0334 312.9317 PRESSURE: 102700 0 0 0 0 0 0 0 0 0 GPRESSURE: 102700 0 0 0 0 0 0 0 0 0 PRESSAVG: 102700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102700 0 0 0 0 0 0 0 0 0 ENERGY: 102700 228.4584 740.6589 304.9245 41.3882 -22704.8522 1544.4113 8.3381 0.0000 4304.8878 -15531.7849 310.2941 -15513.7046 -15514.4321 313.8409 PRESSURE: 102750 0 0 0 0 0 0 0 0 0 GPRESSURE: 102750 0 0 0 0 0 0 0 0 0 PRESSAVG: 102750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102750 0 0 0 0 0 0 0 0 0 ENERGY: 102750 233.5905 665.1082 298.6166 39.1271 -22731.2604 1597.7251 6.2148 0.0000 4358.3444 -15532.5337 314.1472 -15514.3844 -15515.1389 315.9943 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 ENERGY: 102800 220.3313 685.5788 308.6933 38.8641 -22714.2181 1549.0367 5.6007 0.0000 4372.2564 -15533.8569 315.1500 -15516.0028 -15515.5101 315.3945 PRESSURE: 102850 0 0 0 0 0 0 0 0 0 GPRESSURE: 102850 0 0 0 0 0 0 0 0 0 PRESSAVG: 102850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102850 0 0 0 0 0 0 0 0 0 ENERGY: 102850 232.7925 710.7997 312.2885 44.4085 -22856.0009 1622.3667 3.2364 0.0000 4396.6648 -15533.4438 316.9093 -15515.5947 -15514.8943 314.2400 PRESSURE: 102900 0 0 0 0 0 0 0 0 0 GPRESSURE: 102900 0 0 0 0 0 0 0 0 0 PRESSAVG: 102900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102900 0 0 0 0 0 0 0 0 0 ENERGY: 102900 228.8476 730.0484 299.9572 43.3948 -22952.8309 1703.9843 6.0339 0.0000 4408.0402 -15532.5246 317.7292 -15514.2756 -15514.9675 316.2536 PRESSURE: 102950 0 0 0 0 0 0 0 0 0 GPRESSURE: 102950 0 0 0 0 0 0 0 0 0 PRESSAVG: 102950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102950 0 0 0 0 0 0 0 0 0 ENERGY: 102950 220.3946 684.7344 306.9825 41.3761 -22753.6820 1581.7224 4.1939 0.0000 4381.3220 -15532.9561 315.8034 -15515.0120 -15514.9731 317.1143 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 14625.8, 0.141834/step Wall: 14642.1, 0.141813/step, 15.6388 hours remaining, 23060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 103000 232.8297 709.2278 291.4345 42.1541 -22900.6907 1712.0870 6.7901 0.0000 4373.4840 -15532.6836 315.2385 -15514.3733 -15515.2781 314.3209 PRESSURE: 103050 0 0 0 0 0 0 0 0 0 GPRESSURE: 103050 0 0 0 0 0 0 0 0 0 PRESSAVG: 103050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103050 0 0 0 0 0 0 0 0 0 ENERGY: 103050 236.6511 680.0214 296.3606 43.3135 -22830.2999 1622.4312 4.2763 0.0000 4413.7872 -15533.4587 318.1435 -15515.5508 -15515.0091 313.5989 PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 204.6302 717.9812 312.2417 36.3580 -22866.6719 1647.6796 3.0305 0.0000 4411.1782 -15533.5725 317.9554 -15515.5729 -15515.3089 315.7996 PRESSURE: 103150 0 0 0 0 0 0 0 0 0 GPRESSURE: 103150 0 0 0 0 0 0 0 0 0 PRESSAVG: 103150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103150 0 0 0 0 0 0 0 0 0 ENERGY: 103150 211.5920 696.8702 313.4974 39.0747 -22805.4932 1625.9085 2.9340 0.0000 4381.9339 -15533.6824 315.8475 -15516.0291 -15514.7725 318.8327 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 ENERGY: 103200 229.0949 697.9951 306.6965 36.7225 -22698.9069 1569.4741 7.5756 0.0000 4317.8917 -15533.4565 311.2314 -15515.5496 -15514.9304 314.9676 PRESSURE: 103250 0 0 0 0 0 0 0 0 0 GPRESSURE: 103250 0 0 0 0 0 0 0 0 0 PRESSAVG: 103250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103250 0 0 0 0 0 0 0 0 0 ENERGY: 103250 233.7063 654.0232 314.3737 43.7174 -22818.9123 1672.1636 2.0814 0.0000 4365.7850 -15533.0615 314.6835 -15515.0204 -15515.2809 314.6819 PRESSURE: 103300 0 0 0 0 0 0 0 0 0 GPRESSURE: 103300 0 0 0 0 0 0 0 0 0 PRESSAVG: 103300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103300 0 0 0 0 0 0 0 0 0 ENERGY: 103300 237.3553 679.6510 305.7528 40.3898 -22685.6489 1578.8598 2.1470 0.0000 4308.8003 -15532.6929 310.5761 -15514.5138 -15514.8008 314.4394 PRESSURE: 103350 0 0 0 0 0 0 0 0 0 GPRESSURE: 103350 0 0 0 0 0 0 0 0 0 PRESSAVG: 103350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103350 0 0 0 0 0 0 0 0 0 ENERGY: 103350 223.2421 679.1920 309.3399 46.3361 -22655.2821 1534.1894 7.6072 0.0000 4321.8995 -15533.4760 311.5203 -15515.9029 -15515.0639 312.1756 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 ENERGY: 103400 247.4235 689.8498 317.8052 42.5821 -22822.0520 1598.3348 4.2705 0.0000 4388.7570 -15533.0290 316.3393 -15515.1189 -15515.2798 314.4840 PRESSURE: 103450 0 0 0 0 0 0 0 0 0 GPRESSURE: 103450 0 0 0 0 0 0 0 0 0 PRESSAVG: 103450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103450 0 0 0 0 0 0 0 0 0 ENERGY: 103450 210.9439 689.1114 305.3656 46.1498 -22586.5160 1493.4976 3.4868 0.0000 4304.8941 -15533.0668 310.2945 -15515.3209 -15514.7148 313.3467 PRESSURE: 103500 0 0 0 0 0 0 0 0 0 GPRESSURE: 103500 0 0 0 0 0 0 0 0 0 PRESSAVG: 103500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103500 0 0 0 0 0 0 0 0 0 TIMING: 103500 CPU: 14696.9, 0.142246/step Wall: 14713.2, 0.142226/step, 15.6646 hours remaining, 23060 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 103500 210.2341 686.6951 297.2188 36.5433 -22707.6585 1555.4080 4.8787 0.0000 4382.2362 -15534.4443 315.8693 -15516.8778 -15515.4689 313.7069 PRESSURE: 103550 0 0 0 0 0 0 0 0 0 GPRESSURE: 103550 0 0 0 0 0 0 0 0 0 PRESSAVG: 103550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103550 0 0 0 0 0 0 0 0 0 ENERGY: 103550 233.9614 685.6475 289.4702 39.1364 -22801.8184 1648.2096 6.3919 0.0000 4366.4304 -15532.5710 314.7300 -15514.7011 -15514.9113 313.9528 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 ENERGY: 103600 243.1770 642.1235 290.4212 42.2453 -22789.9396 1663.5934 3.3938 0.0000 4371.4473 -15533.5381 315.0916 -15515.7627 -15515.0389 315.7777 PRESSURE: 103650 0 0 0 0 0 0 0 0 0 GPRESSURE: 103650 0 0 0 0 0 0 0 0 0 PRESSAVG: 103650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103650 0 0 0 0 0 0 0 0 0 ENERGY: 103650 220.1895 699.7655 296.9635 38.6903 -22709.7539 1543.9484 2.5488 0.0000 4374.9511 -15532.6968 315.3442 -15514.7465 -15514.7698 314.6834 PRESSURE: 103700 0 0 0 0 0 0 0 0 0 GPRESSURE: 103700 0 0 0 0 0 0 0 0 0 PRESSAVG: 103700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103700 0 0 0 0 0 0 0 0 0 ENERGY: 103700 247.1183 712.6134 293.7334 40.6087 -22693.0490 1546.3335 2.6105 0.0000 4317.4094 -15532.6219 311.1966 -15514.6018 -15515.0078 314.7822 PRESSURE: 103750 0 0 0 0 0 0 0 0 0 GPRESSURE: 103750 0 0 0 0 0 0 0 0 0 PRESSAVG: 103750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103750 0 0 0 0 0 0 0 0 0 ENERGY: 103750 233.1922 654.6852 303.1396 36.6765 -22689.0688 1569.9754 3.1232 0.0000 4354.5169 -15533.7597 313.8713 -15515.9765 -15515.4197 313.1228 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 ENERGY: 103800 255.1628 696.5016 304.9324 47.8796 -22684.1964 1520.1428 7.3732 0.0000 4320.5326 -15531.6715 311.4217 -15513.2952 -15514.7884 313.9977 PRESSURE: 103850 0 0 0 0 0 0 0 0 0 GPRESSURE: 103850 0 0 0 0 0 0 0 0 0 PRESSAVG: 103850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103850 0 0 0 0 0 0 0 0 0 ENERGY: 103850 236.9452 692.5983 306.0036 45.0703 -22881.9894 1663.7751 3.7748 0.0000 4401.2340 -15532.5880 317.2387 -15514.3379 -15515.2240 315.3666 PRESSURE: 103900 0 0 0 0 0 0 0 0 0 GPRESSURE: 103900 0 0 0 0 0 0 0 0 0 PRESSAVG: 103900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103900 0 0 0 0 0 0 0 0 0 ENERGY: 103900 238.8503 719.5509 303.5601 40.9385 -22759.6506 1617.0081 3.7972 0.0000 4304.3103 -15531.6353 310.2524 -15513.3607 -15514.3042 316.8917 PRESSURE: 103950 0 0 0 0 0 0 0 0 0 GPRESSURE: 103950 0 0 0 0 0 0 0 0 0 PRESSAVG: 103950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103950 0 0 0 0 0 0 0 0 0 ENERGY: 103950 225.4033 680.3823 313.7657 37.7994 -22715.8298 1601.1745 3.2699 0.0000 4321.6067 -15532.4279 311.4992 -15514.4765 -15514.9822 312.1694 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 TIMING: 104000 CPU: 14767.5, 0.141063/step Wall: 14783.7, 0.141059/step, 15.5165 hours remaining, 23120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 104000 239.6831 664.4275 318.4810 39.4670 -22811.4606 1655.0407 5.8737 0.0000 4354.2554 -15534.2325 313.8525 -15516.6211 -15515.5430 313.0726 PRESSURE: 104050 0 0 0 0 0 0 0 0 0 GPRESSURE: 104050 0 0 0 0 0 0 0 0 0 PRESSAVG: 104050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104050 0 0 0 0 0 0 0 0 0 ENERGY: 104050 221.1165 703.5100 299.8173 47.0679 -22612.1651 1463.9377 5.4338 0.0000 4339.1309 -15532.1511 312.7623 -15514.2363 -15514.9368 313.6794 PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 234.9608 706.3532 300.1775 34.5056 -22752.2092 1554.9274 2.8541 0.0000 4385.8256 -15532.6050 316.1280 -15514.6899 -15514.8249 314.8143 PRESSURE: 104150 0 0 0 0 0 0 0 0 0 GPRESSURE: 104150 0 0 0 0 0 0 0 0 0 PRESSAVG: 104150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104150 0 0 0 0 0 0 0 0 0 ENERGY: 104150 231.1497 691.5360 305.8481 38.0213 -22722.8515 1541.9125 2.8393 0.0000 4377.3062 -15534.2385 315.5140 -15516.9029 -15515.2749 315.2039 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 ENERGY: 104200 259.9121 712.6555 306.2566 36.2696 -22730.7684 1545.8448 2.5314 0.0000 4336.0965 -15531.2020 312.5436 -15512.9767 -15514.6813 312.6251 PRESSURE: 104250 0 0 0 0 0 0 0 0 0 GPRESSURE: 104250 0 0 0 0 0 0 0 0 0 PRESSAVG: 104250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104250 0 0 0 0 0 0 0 0 0 ENERGY: 104250 238.7751 700.2487 311.0566 39.7180 -22880.2833 1633.7868 5.2597 0.0000 4417.9231 -15533.5153 318.4416 -15515.8849 -15515.3026 317.0041 PRESSURE: 104300 0 0 0 0 0 0 0 0 0 GPRESSURE: 104300 0 0 0 0 0 0 0 0 0 PRESSAVG: 104300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104300 0 0 0 0 0 0 0 0 0 ENERGY: 104300 230.0189 664.8290 306.8630 35.4924 -22771.4736 1570.4489 5.8677 0.0000 4423.5571 -15534.3967 318.8477 -15517.1170 -15514.7480 315.7917 PRESSURE: 104350 0 0 0 0 0 0 0 0 0 GPRESSURE: 104350 0 0 0 0 0 0 0 0 0 PRESSAVG: 104350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104350 0 0 0 0 0 0 0 0 0 ENERGY: 104350 239.5012 742.3296 309.7347 39.7125 -22833.5972 1605.6920 3.3821 0.0000 4360.6758 -15532.5693 314.3152 -15514.5581 -15515.2321 314.5094 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 ENERGY: 104400 208.8837 713.0755 319.3582 47.9758 -22852.0394 1678.2281 6.8055 0.0000 4345.8538 -15531.8587 313.2469 -15513.8248 -15514.5944 314.1970 PRESSURE: 104450 0 0 0 0 0 0 0 0 0 GPRESSURE: 104450 0 0 0 0 0 0 0 0 0 PRESSAVG: 104450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104450 0 0 0 0 0 0 0 0 0 ENERGY: 104450 233.2183 694.4682 310.1905 45.8261 -22774.2346 1581.4538 4.1430 0.0000 4372.9840 -15531.9507 315.2024 -15514.1899 -15514.6430 317.0596 PRESSURE: 104500 0 0 0 0 0 0 0 0 0 GPRESSURE: 104500 0 0 0 0 0 0 0 0 0 PRESSAVG: 104500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104500 0 0 0 0 0 0 0 0 0 TIMING: 104500 CPU: 14838.5, 0.142122/step Wall: 14855.1, 0.142761/step, 15.6839 hours remaining, 23120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 104500 220.8846 672.8184 310.4245 39.9901 -22679.6364 1554.0019 4.6060 0.0000 4343.6240 -15533.2870 313.0862 -15515.9961 -15514.5964 315.7075 PRESSURE: 104550 0 0 0 0 0 0 0 0 0 GPRESSURE: 104550 0 0 0 0 0 0 0 0 0 PRESSAVG: 104550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104550 0 0 0 0 0 0 0 0 0 ENERGY: 104550 215.1533 706.2018 308.3348 38.4319 -22886.1936 1697.8219 3.7579 0.0000 4384.2661 -15532.2259 316.0156 -15514.3071 -15515.1457 315.2787 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 ENERGY: 104600 232.3111 725.6224 303.1121 32.6797 -22740.2518 1584.9454 6.4089 0.0000 4323.5572 -15531.6151 311.6398 -15513.5514 -15514.5327 315.9091 PRESSURE: 104650 0 0 0 0 0 0 0 0 0 GPRESSURE: 104650 0 0 0 0 0 0 0 0 0 PRESSAVG: 104650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104650 0 0 0 0 0 0 0 0 0 ENERGY: 104650 228.7222 698.2766 296.2768 39.6172 -22670.3207 1470.0441 2.8786 0.0000 4400.8678 -15533.6374 317.2123 -15516.1672 -15515.0766 314.0158 PRESSURE: 104700 0 0 0 0 0 0 0 0 0 GPRESSURE: 104700 0 0 0 0 0 0 0 0 0 PRESSAVG: 104700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104700 0 0 0 0 0 0 0 0 0 ENERGY: 104700 240.0639 681.6290 308.7688 40.9601 -22832.1852 1569.5991 1.6334 0.0000 4457.0247 -15532.5061 321.2600 -15514.7032 -15515.2513 314.6959 PRESSURE: 104750 0 0 0 0 0 0 0 0 0 GPRESSURE: 104750 0 0 0 0 0 0 0 0 0 PRESSAVG: 104750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104750 0 0 0 0 0 0 0 0 0 ENERGY: 104750 245.0644 702.2148 313.5190 40.4780 -22707.6698 1480.4909 2.2202 0.0000 4390.5219 -15533.1606 316.4665 -15515.5670 -15514.9994 317.6599 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 ENERGY: 104800 220.0362 692.2150 303.7292 35.5896 -22798.2297 1606.4624 5.0242 0.0000 4402.4353 -15532.7377 317.3252 -15515.0200 -15514.9440 314.0441 PRESSURE: 104850 0 0 0 0 0 0 0 0 0 GPRESSURE: 104850 0 0 0 0 0 0 0 0 0 PRESSAVG: 104850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104850 0 0 0 0 0 0 0 0 0 ENERGY: 104850 214.2714 736.5166 293.6288 35.8146 -22755.1820 1533.0079 4.4593 0.0000 4404.7193 -15532.7640 317.4899 -15514.9972 -15514.7256 314.6145 PRESSURE: 104900 0 0 0 0 0 0 0 0 0 GPRESSURE: 104900 0 0 0 0 0 0 0 0 0 PRESSAVG: 104900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104900 0 0 0 0 0 0 0 0 0 ENERGY: 104900 223.1171 720.9039 290.8663 43.8164 -22802.6400 1594.3915 3.9906 0.0000 4392.7166 -15532.8377 316.6247 -15514.9448 -15515.0956 315.5919 PRESSURE: 104950 0 0 0 0 0 0 0 0 0 GPRESSURE: 104950 0 0 0 0 0 0 0 0 0 PRESSAVG: 104950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104950 0 0 0 0 0 0 0 0 0 ENERGY: 104950 235.0383 684.7534 308.5946 40.5425 -22864.8984 1703.7938 2.8609 0.0000 4357.2847 -15532.0303 314.0708 -15513.9269 -15514.8201 315.8710 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 14909.7, 0.142388/step Wall: 14926.3, 0.142367/step, 15.6209 hours remaining, 23120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 105000 234.9960 687.5863 296.9398 37.5762 -22735.8492 1604.9382 2.7796 0.0000 4337.5986 -15533.4346 312.6519 -15515.9871 -15514.2057 315.6912 PRESSURE: 105050 0 0 0 0 0 0 0 0 0 GPRESSURE: 105050 0 0 0 0 0 0 0 0 0 PRESSAVG: 105050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105050 0 0 0 0 0 0 0 0 0 ENERGY: 105050 238.5442 738.1912 318.3928 45.2570 -22731.9083 1560.9806 3.8959 0.0000 4295.9645 -15530.6820 309.6509 -15512.1039 -15515.0129 313.7315 PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 246.2863 703.8176 318.7774 39.9021 -22749.9969 1595.7412 0.5564 0.0000 4313.0582 -15531.8575 310.8830 -15513.8101 -15514.7786 314.4939 PRESSURE: 105150 0 0 0 0 0 0 0 0 0 GPRESSURE: 105150 0 0 0 0 0 0 0 0 0 PRESSAVG: 105150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105150 0 0 0 0 0 0 0 0 0 ENERGY: 105150 222.7217 693.4936 308.1152 40.0342 -22716.8749 1543.6255 1.7777 0.0000 4373.9577 -15533.1493 315.2726 -15515.3916 -15515.2847 314.4939 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 ENERGY: 105200 221.9672 726.0225 313.9199 41.5371 -22701.9822 1570.6279 5.4556 0.0000 4289.7488 -15532.7032 309.2029 -15515.0802 -15514.5990 313.1845 PRESSURE: 105250 0 0 0 0 0 0 0 0 0 GPRESSURE: 105250 0 0 0 0 0 0 0 0 0 PRESSAVG: 105250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105250 0 0 0 0 0 0 0 0 0 ENERGY: 105250 226.8947 686.5203 309.6223 36.9345 -22791.6603 1616.9157 2.4581 0.0000 4379.3341 -15532.9806 315.6601 -15514.9726 -15515.4352 313.2534 PRESSURE: 105300 0 0 0 0 0 0 0 0 0 GPRESSURE: 105300 0 0 0 0 0 0 0 0 0 PRESSAVG: 105300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105300 0 0 0 0 0 0 0 0 0 ENERGY: 105300 247.5837 679.5964 307.9785 31.2631 -22888.7503 1649.1225 4.0635 0.0000 4435.8213 -15533.3214 319.7317 -15515.2552 -15515.1846 317.0277 PRESSURE: 105350 0 0 0 0 0 0 0 0 0 GPRESSURE: 105350 0 0 0 0 0 0 0 0 0 PRESSAVG: 105350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105350 0 0 0 0 0 0 0 0 0 ENERGY: 105350 204.8561 698.9499 314.7455 43.1946 -22652.7489 1504.7934 5.0769 0.0000 4347.6308 -15533.5016 313.3750 -15515.7532 -15514.8293 313.3339 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 ENERGY: 105400 220.3893 728.5065 312.7411 33.7236 -22867.8088 1679.4819 3.5525 0.0000 4355.8313 -15533.5827 313.9661 -15515.5165 -15515.2950 314.9872 PRESSURE: 105450 0 0 0 0 0 0 0 0 0 GPRESSURE: 105450 0 0 0 0 0 0 0 0 0 PRESSAVG: 105450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105450 0 0 0 0 0 0 0 0 0 ENERGY: 105450 230.2406 709.1336 310.6800 34.7646 -22882.1353 1739.6217 2.9813 0.0000 4321.4646 -15533.2490 311.4889 -15515.2187 -15514.7778 314.8646 PRESSURE: 105500 0 0 0 0 0 0 0 0 0 GPRESSURE: 105500 0 0 0 0 0 0 0 0 0 PRESSAVG: 105500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105500 0 0 0 0 0 0 0 0 0 TIMING: 105500 CPU: 14980.9, 0.142444/step Wall: 14997.5, 0.142427/step, 15.6076 hours remaining, 23120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 105500 239.1707 686.4046 313.0793 46.3054 -22773.9238 1611.8903 2.0535 0.0000 4341.8388 -15533.1812 312.9575 -15515.0370 -15514.9379 314.5639 PRESSURE: 105550 0 0 0 0 0 0 0 0 0 GPRESSURE: 105550 0 0 0 0 0 0 0 0 0 PRESSAVG: 105550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105550 0 0 0 0 0 0 0 0 0 ENERGY: 105550 229.2249 689.6353 286.9350 39.6896 -22810.1394 1626.0900 4.3840 0.0000 4400.8459 -15533.3347 317.2107 -15515.5445 -15514.7169 314.2234 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 ENERGY: 105600 225.0124 690.7219 304.0409 40.9152 -22633.7835 1478.3572 4.4969 0.0000 4357.7464 -15532.4926 314.1041 -15514.8063 -15514.4406 315.7322 PRESSURE: 105650 0 0 0 0 0 0 0 0 0 GPRESSURE: 105650 0 0 0 0 0 0 0 0 0 PRESSAVG: 105650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105650 0 0 0 0 0 0 0 0 0 ENERGY: 105650 245.7630 690.3903 296.3522 38.8469 -22642.2000 1513.8540 8.2478 0.0000 4316.3525 -15532.3933 311.1204 -15514.1791 -15515.0515 310.8273 PRESSURE: 105700 0 0 0 0 0 0 0 0 0 GPRESSURE: 105700 0 0 0 0 0 0 0 0 0 PRESSAVG: 105700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105700 0 0 0 0 0 0 0 0 0 ENERGY: 105700 214.8698 691.9380 287.9881 40.6609 -22770.2520 1619.6391 9.1600 0.0000 4372.0099 -15533.9861 315.1322 -15516.0063 -15515.3477 311.4696 PRESSURE: 105750 0 0 0 0 0 0 0 0 0 GPRESSURE: 105750 0 0 0 0 0 0 0 0 0 PRESSAVG: 105750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105750 0 0 0 0 0 0 0 0 0 ENERGY: 105750 228.3020 699.1230 297.5587 47.1070 -22704.5054 1547.6993 4.0757 0.0000 4348.6917 -15531.9480 313.4514 -15513.2960 -15514.7303 311.6116 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 ENERGY: 105800 233.4882 703.0103 317.8288 39.3438 -22789.8032 1682.7363 2.5254 0.0000 4278.2352 -15532.6352 308.3730 -15514.2344 -15514.5026 315.2606 PRESSURE: 105850 0 0 0 0 0 0 0 0 0 GPRESSURE: 105850 0 0 0 0 0 0 0 0 0 PRESSAVG: 105850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105850 0 0 0 0 0 0 0 0 0 ENERGY: 105850 236.2440 698.1538 300.0029 39.8226 -22780.8344 1668.7293 7.9431 0.0000 4296.8104 -15533.1284 309.7119 -15514.8711 -15514.8050 314.2085 PRESSURE: 105900 0 0 0 0 0 0 0 0 0 GPRESSURE: 105900 0 0 0 0 0 0 0 0 0 PRESSAVG: 105900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105900 0 0 0 0 0 0 0 0 0 ENERGY: 105900 209.6871 695.1405 309.2057 43.0330 -22669.0376 1480.3290 4.9709 0.0000 4392.3803 -15534.2910 316.6005 -15516.7219 -15514.4348 314.3930 PRESSURE: 105950 0 0 0 0 0 0 0 0 0 GPRESSURE: 105950 0 0 0 0 0 0 0 0 0 PRESSAVG: 105950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105950 0 0 0 0 0 0 0 0 0 ENERGY: 105950 246.4294 692.8524 312.8226 37.5696 -22639.4959 1474.7567 6.0164 0.0000 4336.3632 -15532.6854 312.5628 -15514.8373 -15514.6096 312.6226 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 15051.4, 0.140977/step Wall: 15068, 0.140957/step, 15.427 hours remaining, 23184 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 106000 221.8362 692.0867 292.4627 38.8019 -22709.9482 1547.0759 3.6058 0.0000 4380.2418 -15533.8371 315.7256 -15515.8521 -15515.4661 312.9440 PRESSURE: 106050 0 0 0 0 0 0 0 0 0 GPRESSURE: 106050 0 0 0 0 0 0 0 0 0 PRESSAVG: 106050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106050 0 0 0 0 0 0 0 0 0 ENERGY: 106050 225.8796 703.3129 302.2442 34.8261 -22890.4513 1697.1914 5.5522 0.0000 4386.7173 -15534.7277 316.1923 -15516.7907 -15515.3604 314.9877 PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 230.1297 717.8308 309.6989 41.1982 -22918.0158 1662.5650 6.2825 0.0000 4416.5178 -15533.7927 318.3403 -15515.8596 -15514.4009 316.7547 PRESSURE: 106150 0 0 0 0 0 0 0 0 0 GPRESSURE: 106150 0 0 0 0 0 0 0 0 0 PRESSAVG: 106150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106150 0 0 0 0 0 0 0 0 0 ENERGY: 106150 228.4422 716.3639 307.1432 40.3668 -22975.3751 1676.3866 3.5375 0.0000 4470.3875 -15532.7475 322.2232 -15514.4272 -15515.1562 317.5886 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 ENERGY: 106200 225.8067 699.9518 295.7600 43.5478 -22839.5296 1692.3276 5.6045 0.0000 4343.2359 -15533.2952 313.0582 -15515.1909 -15514.7911 315.2347 PRESSURE: 106250 0 0 0 0 0 0 0 0 0 GPRESSURE: 106250 0 0 0 0 0 0 0 0 0 PRESSAVG: 106250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106250 0 0 0 0 0 0 0 0 0 ENERGY: 106250 231.9224 676.6028 295.9190 44.2698 -22787.5937 1627.6826 4.4365 0.0000 4372.9946 -15533.7659 315.2032 -15515.5654 -15514.9876 314.5689 PRESSURE: 106300 0 0 0 0 0 0 0 0 0 GPRESSURE: 106300 0 0 0 0 0 0 0 0 0 PRESSAVG: 106300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106300 0 0 0 0 0 0 0 0 0 ENERGY: 106300 229.6404 710.1381 295.9970 43.0190 -22679.4023 1534.1205 1.8865 0.0000 4332.3096 -15532.2912 312.2706 -15513.7772 -15514.7948 314.8359 PRESSURE: 106350 0 0 0 0 0 0 0 0 0 GPRESSURE: 106350 0 0 0 0 0 0 0 0 0 PRESSAVG: 106350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106350 0 0 0 0 0 0 0 0 0 ENERGY: 106350 230.0529 705.4291 310.6437 49.8848 -22718.8000 1557.8931 6.7345 0.0000 4325.4637 -15532.6983 311.7772 -15514.4573 -15514.8856 312.1549 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 ENERGY: 106400 206.6046 669.6947 308.7160 42.4707 -22855.4564 1662.4234 5.4959 0.0000 4424.7047 -15535.3465 318.9304 -15517.7865 -15515.2693 313.4027 PRESSURE: 106450 0 0 0 0 0 0 0 0 0 GPRESSURE: 106450 0 0 0 0 0 0 0 0 0 PRESSAVG: 106450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106450 0 0 0 0 0 0 0 0 0 ENERGY: 106450 245.3189 668.7958 311.4939 47.7796 -22729.4306 1533.6412 3.8721 0.0000 4385.6930 -15532.8361 316.1185 -15514.6300 -15515.0305 316.7621 PRESSURE: 106500 0 0 0 0 0 0 0 0 0 GPRESSURE: 106500 0 0 0 0 0 0 0 0 0 PRESSAVG: 106500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106500 0 0 0 0 0 0 0 0 0 TIMING: 106500 CPU: 15122.8, 0.142694/step Wall: 15139.6, 0.143313/step, 15.6649 hours remaining, 23184 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 106500 228.6832 697.5251 309.0533 38.6546 -22848.3268 1652.8358 4.5706 0.0000 4382.7929 -15534.2113 315.9094 -15516.3081 -15514.9545 314.7021 PRESSURE: 106550 0 0 0 0 0 0 0 0 0 GPRESSURE: 106550 0 0 0 0 0 0 0 0 0 PRESSAVG: 106550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106550 0 0 0 0 0 0 0 0 0 ENERGY: 106550 245.3613 688.3210 297.2580 38.7447 -22826.8999 1649.2292 3.4253 0.0000 4371.3121 -15533.2482 315.0819 -15514.8654 -15514.6101 316.3081 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 ENERGY: 106600 252.9244 712.0685 299.7881 50.0820 -22816.2680 1593.9011 5.6601 0.0000 4369.4615 -15532.3824 314.9485 -15513.6562 -15515.1489 315.6814 PRESSURE: 106650 0 0 0 0 0 0 0 0 0 GPRESSURE: 106650 0 0 0 0 0 0 0 0 0 PRESSAVG: 106650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106650 0 0 0 0 0 0 0 0 0 ENERGY: 106650 223.7993 700.1901 300.6169 44.6698 -22844.7335 1664.0075 3.4149 0.0000 4375.3066 -15532.7283 315.3698 -15514.1690 -15514.6022 315.4928 PRESSURE: 106700 0 0 0 0 0 0 0 0 0 GPRESSURE: 106700 0 0 0 0 0 0 0 0 0 PRESSAVG: 106700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106700 0 0 0 0 0 0 0 0 0 ENERGY: 106700 234.5548 664.5573 297.7925 40.2013 -22754.0225 1627.0212 11.9721 0.0000 4344.7223 -15533.2011 313.1653 -15514.8221 -15514.3664 315.6662 PRESSURE: 106750 0 0 0 0 0 0 0 0 0 GPRESSURE: 106750 0 0 0 0 0 0 0 0 0 PRESSAVG: 106750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106750 0 0 0 0 0 0 0 0 0 ENERGY: 106750 233.2337 679.3917 295.0646 41.9344 -22678.3460 1479.8062 7.4059 0.0000 4406.8712 -15534.6383 317.6450 -15516.6807 -15514.9086 314.0201 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 ENERGY: 106800 243.0119 699.5698 297.9081 38.5290 -22755.4528 1583.2422 2.8745 0.0000 4357.0957 -15533.2217 314.0572 -15514.9602 -15514.5046 313.7457 PRESSURE: 106850 0 0 0 0 0 0 0 0 0 GPRESSURE: 106850 0 0 0 0 0 0 0 0 0 PRESSAVG: 106850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106850 0 0 0 0 0 0 0 0 0 ENERGY: 106850 232.4219 709.4915 308.2274 39.5297 -22844.5233 1589.9486 6.8052 0.0000 4424.3966 -15533.7025 318.9082 -15515.5354 -15514.8741 316.2378 PRESSURE: 106900 0 0 0 0 0 0 0 0 0 GPRESSURE: 106900 0 0 0 0 0 0 0 0 0 PRESSAVG: 106900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106900 0 0 0 0 0 0 0 0 0 ENERGY: 106900 231.3007 709.5756 297.3150 40.1320 -22873.4342 1597.2761 5.4283 0.0000 4458.1366 -15534.2699 321.3402 -15516.2637 -15515.1251 317.4358 PRESSURE: 106950 0 0 0 0 0 0 0 0 0 GPRESSURE: 106950 0 0 0 0 0 0 0 0 0 PRESSAVG: 106950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106950 0 0 0 0 0 0 0 0 0 ENERGY: 106950 234.6572 701.1822 306.8831 36.1304 -22984.4681 1783.9632 5.6751 0.0000 4382.6883 -15533.2886 315.9019 -15514.8689 -15514.8655 317.1800 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 TIMING: 107000 CPU: 15193.9, 0.142244/step Wall: 15210.7, 0.142223/step, 15.526 hours remaining, 23184 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 107000 209.5129 679.6457 302.5315 41.4830 -22857.8438 1635.5415 5.5565 0.0000 4449.9503 -15533.6224 320.7501 -15515.4176 -15515.0671 317.4783 PRESSURE: 107050 0 0 0 0 0 0 0 0 0 GPRESSURE: 107050 0 0 0 0 0 0 0 0 0 PRESSAVG: 107050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107050 0 0 0 0 0 0 0 0 0 ENERGY: 107050 242.6573 688.7706 285.7009 39.9220 -22841.8349 1618.2280 8.2823 0.0000 4423.8859 -15534.3879 318.8714 -15516.4397 -15514.9501 318.7991 PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 237.4009 719.8364 301.3202 40.2598 -22783.5808 1586.7122 4.1799 0.0000 4360.4662 -15533.4052 314.3001 -15515.1053 -15514.9423 315.0896 PRESSURE: 107150 0 0 0 0 0 0 0 0 0 GPRESSURE: 107150 0 0 0 0 0 0 0 0 0 PRESSAVG: 107150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107150 0 0 0 0 0 0 0 0 0 ENERGY: 107150 213.4826 723.4385 308.5662 40.5904 -22745.9152 1533.9820 3.1392 0.0000 4389.2581 -15533.4582 316.3754 -15515.4413 -15514.5872 314.1106 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 ENERGY: 107200 222.4126 727.6601 309.9058 47.6186 -22931.5135 1713.7276 5.9559 0.0000 4372.0886 -15532.1444 315.1379 -15513.6509 -15514.7149 316.5815 PRESSURE: 107250 0 0 0 0 0 0 0 0 0 GPRESSURE: 107250 0 0 0 0 0 0 0 0 0 PRESSAVG: 107250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107250 0 0 0 0 0 0 0 0 0 ENERGY: 107250 222.4196 662.8746 298.9673 42.5273 -22657.6684 1534.0906 7.3930 0.0000 4356.0698 -15533.3262 313.9832 -15515.5409 -15514.7568 316.0802 PRESSURE: 107300 0 0 0 0 0 0 0 0 0 GPRESSURE: 107300 0 0 0 0 0 0 0 0 0 PRESSAVG: 107300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107300 0 0 0 0 0 0 0 0 0 ENERGY: 107300 225.1570 671.5928 286.6303 42.1339 -22804.1193 1608.6396 2.2258 0.0000 4434.0734 -15533.6665 319.6057 -15515.7902 -15515.2653 312.2224 PRESSURE: 107350 0 0 0 0 0 0 0 0 0 GPRESSURE: 107350 0 0 0 0 0 0 0 0 0 PRESSAVG: 107350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107350 0 0 0 0 0 0 0 0 0 ENERGY: 107350 231.6529 701.5710 287.3850 42.3659 -22800.1122 1623.0344 2.4651 0.0000 4378.7944 -15532.8435 315.6212 -15514.5292 -15515.0901 316.8993 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 ENERGY: 107400 216.8410 699.9167 298.9981 38.5913 -22895.2693 1716.5500 4.1871 0.0000 4385.7161 -15534.4690 316.1201 -15516.6937 -15515.0680 313.5970 PRESSURE: 107450 0 0 0 0 0 0 0 0 0 GPRESSURE: 107450 0 0 0 0 0 0 0 0 0 PRESSAVG: 107450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107450 0 0 0 0 0 0 0 0 0 ENERGY: 107450 215.6290 684.7564 308.8890 41.9822 -22789.6849 1586.3568 4.3866 0.0000 4414.5921 -15533.0928 318.2015 -15514.9393 -15514.6949 314.7985 PRESSURE: 107500 0 0 0 0 0 0 0 0 0 GPRESSURE: 107500 0 0 0 0 0 0 0 0 0 PRESSAVG: 107500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107500 0 0 0 0 0 0 0 0 0 TIMING: 107500 CPU: 15265.3, 0.142716/step Wall: 15282.1, 0.142697/step, 15.5579 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 107500 228.8916 709.1836 304.6017 46.6243 -22710.7977 1568.5846 2.2483 0.0000 4318.1170 -15532.5466 311.2476 -15514.2695 -15515.0592 312.8306 PRESSURE: 107550 0 0 0 0 0 0 0 0 0 GPRESSURE: 107550 0 0 0 0 0 0 0 0 0 PRESSAVG: 107550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107550 0 0 0 0 0 0 0 0 0 ENERGY: 107550 221.1918 683.3392 306.0844 40.7311 -22744.5633 1570.3548 3.7441 0.0000 4385.5362 -15533.5817 316.1072 -15515.6613 -15514.8230 313.6989 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 ENERGY: 107600 236.7824 716.5107 298.2485 46.3869 -22709.7342 1493.9786 7.3246 0.0000 4378.8303 -15531.6721 315.6238 -15513.3058 -15514.5284 316.2305 PRESSURE: 107650 0 0 0 0 0 0 0 0 0 GPRESSURE: 107650 0 0 0 0 0 0 0 0 0 PRESSAVG: 107650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107650 0 0 0 0 0 0 0 0 0 ENERGY: 107650 221.6119 719.1265 291.1506 42.5053 -22656.2359 1518.4685 3.4164 0.0000 4327.7784 -15532.1783 311.9440 -15513.9755 -15514.4890 315.2083 PRESSURE: 107700 0 0 0 0 0 0 0 0 0 GPRESSURE: 107700 0 0 0 0 0 0 0 0 0 PRESSAVG: 107700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107700 0 0 0 0 0 0 0 0 0 ENERGY: 107700 228.3940 681.9418 287.5188 39.6540 -22646.6372 1502.1065 6.6412 0.0000 4368.1558 -15532.2250 314.8544 -15514.2690 -15514.3133 314.1162 PRESSURE: 107750 0 0 0 0 0 0 0 0 0 GPRESSURE: 107750 0 0 0 0 0 0 0 0 0 PRESSAVG: 107750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107750 0 0 0 0 0 0 0 0 0 ENERGY: 107750 240.4506 687.7485 299.1720 41.2619 -22734.8781 1585.2593 6.0897 0.0000 4342.7361 -15532.1600 313.0222 -15513.8633 -15514.9564 314.1481 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 ENERGY: 107800 228.0823 723.6435 305.2039 43.1232 -22951.2303 1777.8227 2.5670 0.0000 4338.7489 -15532.0390 312.7348 -15513.4909 -15514.8701 315.2061 PRESSURE: 107850 0 0 0 0 0 0 0 0 0 GPRESSURE: 107850 0 0 0 0 0 0 0 0 0 PRESSAVG: 107850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107850 0 0 0 0 0 0 0 0 0 ENERGY: 107850 225.6210 715.2292 298.9582 40.9371 -22716.4748 1579.3960 4.6597 0.0000 4318.1657 -15533.5078 311.2511 -15515.5712 -15514.8851 314.8497 PRESSURE: 107900 0 0 0 0 0 0 0 0 0 GPRESSURE: 107900 0 0 0 0 0 0 0 0 0 PRESSAVG: 107900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107900 0 0 0 0 0 0 0 0 0 ENERGY: 107900 252.8178 717.9746 308.5375 38.8553 -22764.1497 1582.8380 2.4334 0.0000 4327.4062 -15533.2868 311.9172 -15515.2837 -15514.5176 312.6733 PRESSURE: 107950 0 0 0 0 0 0 0 0 0 GPRESSURE: 107950 0 0 0 0 0 0 0 0 0 PRESSAVG: 107950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107950 0 0 0 0 0 0 0 0 0 ENERGY: 107950 252.4116 692.1807 298.6548 45.2022 -22610.6511 1516.4406 2.8827 0.0000 4270.9012 -15531.9772 307.8443 -15513.6858 -15514.5498 310.9288 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 15336, 0.141464/step Wall: 15352.8, 0.141445/step, 15.4018 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 108000 224.0082 700.4349 290.0859 45.6646 -22768.9379 1606.0296 5.4287 0.0000 4364.2427 -15533.0434 314.5723 -15514.8760 -15515.0280 312.8666 PRESSURE: 108050 0 0 0 0 0 0 0 0 0 GPRESSURE: 108050 0 0 0 0 0 0 0 0 0 PRESSAVG: 108050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108050 0 0 0 0 0 0 0 0 0 ENERGY: 108050 232.9900 711.5703 306.7250 52.5389 -22824.8442 1617.3961 1.8986 0.0000 4369.5459 -15532.1794 314.9546 -15513.7016 -15514.8450 313.3180 PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 246.4174 716.2774 293.7664 37.0428 -22751.1453 1605.7366 5.5863 0.0000 4313.1393 -15533.1792 310.8888 -15515.1075 -15515.0572 312.8897 PRESSURE: 108150 0 0 0 0 0 0 0 0 0 GPRESSURE: 108150 0 0 0 0 0 0 0 0 0 PRESSAVG: 108150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108150 0 0 0 0 0 0 0 0 0 ENERGY: 108150 252.9849 695.6476 308.2602 36.8744 -22836.3946 1668.9004 3.9370 0.0000 4336.2397 -15533.5503 312.5539 -15515.3986 -15514.9952 312.8151 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 ENERGY: 108200 241.1219 693.3809 283.1572 40.2571 -22765.1605 1587.2145 3.5948 0.0000 4381.3010 -15535.1331 315.8019 -15517.5408 -15515.0106 312.3148 PRESSURE: 108250 0 0 0 0 0 0 0 0 0 GPRESSURE: 108250 0 0 0 0 0 0 0 0 0 PRESSAVG: 108250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108250 0 0 0 0 0 0 0 0 0 ENERGY: 108250 245.3133 743.5637 297.0687 41.3050 -22779.0785 1547.1994 3.8523 0.0000 4367.3756 -15533.4006 314.7982 -15515.0854 -15515.1965 312.8722 PRESSURE: 108300 0 0 0 0 0 0 0 0 0 GPRESSURE: 108300 0 0 0 0 0 0 0 0 0 PRESSAVG: 108300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108300 0 0 0 0 0 0 0 0 0 ENERGY: 108300 245.1956 725.4344 309.4039 39.4536 -22829.0559 1617.5139 8.4152 0.0000 4350.8287 -15532.8105 313.6055 -15514.0693 -15515.0405 315.9962 PRESSURE: 108350 0 0 0 0 0 0 0 0 0 GPRESSURE: 108350 0 0 0 0 0 0 0 0 0 PRESSAVG: 108350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108350 0 0 0 0 0 0 0 0 0 ENERGY: 108350 253.5452 721.6534 302.8698 42.3919 -22822.4611 1633.6105 6.4718 0.0000 4328.9405 -15532.9780 312.0278 -15514.2309 -15514.8721 312.6479 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 ENERGY: 108400 256.2786 733.5386 299.4665 37.7647 -22908.6691 1717.3963 6.0495 0.0000 4326.1225 -15532.0524 311.8247 -15512.8794 -15514.7983 315.4140 PRESSURE: 108450 0 0 0 0 0 0 0 0 0 GPRESSURE: 108450 0 0 0 0 0 0 0 0 0 PRESSAVG: 108450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108450 0 0 0 0 0 0 0 0 0 ENERGY: 108450 237.8821 743.4983 304.0827 44.1636 -22843.2769 1590.8449 4.9180 0.0000 4386.0113 -15531.8760 316.1414 -15513.1424 -15514.5067 315.5203 PRESSURE: 108500 0 0 0 0 0 0 0 0 0 GPRESSURE: 108500 0 0 0 0 0 0 0 0 0 PRESSAVG: 108500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108500 0 0 0 0 0 0 0 0 0 TIMING: 108500 CPU: 15406.9, 0.141748/step Wall: 15424, 0.142421/step, 15.4883 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 108500 231.8994 711.4714 317.4852 37.2903 -22907.6443 1754.1072 5.3637 0.0000 4316.1397 -15533.8873 311.1051 -15515.7042 -15515.0957 317.3766 PRESSURE: 108550 0 0 0 0 0 0 0 0 0 GPRESSURE: 108550 0 0 0 0 0 0 0 0 0 PRESSAVG: 108550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108550 0 0 0 0 0 0 0 0 0 ENERGY: 108550 234.3893 718.9339 307.1348 45.9173 -22914.3467 1638.2156 3.7494 0.0000 4431.8871 -15534.1194 319.4481 -15515.7632 -15515.6613 315.1871 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 ENERGY: 108600 238.8021 730.0394 318.1134 34.6946 -22855.6947 1668.7949 4.4427 0.0000 4328.5076 -15532.2999 311.9966 -15513.6560 -15514.8649 313.7873 PRESSURE: 108650 0 0 0 0 0 0 0 0 0 GPRESSURE: 108650 0 0 0 0 0 0 0 0 0 PRESSAVG: 108650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108650 0 0 0 0 0 0 0 0 0 ENERGY: 108650 232.3536 717.5192 322.3327 50.7765 -22797.9148 1610.1451 6.7583 0.0000 4326.0032 -15532.0262 311.8161 -15513.5268 -15514.3177 313.5500 PRESSURE: 108700 0 0 0 0 0 0 0 0 0 GPRESSURE: 108700 0 0 0 0 0 0 0 0 0 PRESSAVG: 108700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108700 0 0 0 0 0 0 0 0 0 ENERGY: 108700 250.1093 687.1596 310.2641 44.0371 -22811.0622 1623.7751 2.9964 0.0000 4360.0505 -15532.6701 314.2702 -15514.2861 -15514.8875 314.0496 PRESSURE: 108750 0 0 0 0 0 0 0 0 0 GPRESSURE: 108750 0 0 0 0 0 0 0 0 0 PRESSAVG: 108750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108750 0 0 0 0 0 0 0 0 0 ENERGY: 108750 230.5788 703.7107 296.0539 49.3520 -22812.8440 1624.9950 2.5364 0.0000 4371.4372 -15534.1801 315.0909 -15516.3852 -15514.6162 314.9467 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 ENERGY: 108800 220.3465 719.4788 311.6816 41.7143 -22731.6287 1557.3513 1.4173 0.0000 4347.9105 -15531.7284 313.3951 -15513.1025 -15514.6396 315.6461 PRESSURE: 108850 0 0 0 0 0 0 0 0 0 GPRESSURE: 108850 0 0 0 0 0 0 0 0 0 PRESSAVG: 108850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108850 0 0 0 0 0 0 0 0 0 ENERGY: 108850 246.5222 705.3091 299.2460 34.3846 -22780.1733 1550.7170 5.9284 0.0000 4404.4905 -15533.5755 317.4734 -15515.4916 -15514.6971 315.5676 PRESSURE: 108900 0 0 0 0 0 0 0 0 0 GPRESSURE: 108900 0 0 0 0 0 0 0 0 0 PRESSAVG: 108900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108900 0 0 0 0 0 0 0 0 0 ENERGY: 108900 250.9993 700.2584 312.4081 41.5706 -22861.7230 1641.1333 8.1331 0.0000 4374.4043 -15532.8159 315.3048 -15514.1778 -15515.2075 317.1477 PRESSURE: 108950 0 0 0 0 0 0 0 0 0 GPRESSURE: 108950 0 0 0 0 0 0 0 0 0 PRESSAVG: 108950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108950 0 0 0 0 0 0 0 0 0 ENERGY: 108950 229.2508 731.5940 328.3136 40.9458 -22909.2264 1589.6132 1.2868 0.0000 4453.6321 -15534.5900 321.0155 -15516.5804 -15514.9423 316.9614 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 15477.9, 0.142086/step Wall: 15495, 0.142065/step, 15.4299 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 109000 237.7774 706.5265 316.3063 45.1928 -22629.0537 1476.2441 2.4113 0.0000 4312.4935 -15532.1016 310.8423 -15513.6756 -15514.5468 312.7605 PRESSURE: 109050 0 0 0 0 0 0 0 0 0 GPRESSURE: 109050 0 0 0 0 0 0 0 0 0 PRESSAVG: 109050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109050 0 0 0 0 0 0 0 0 0 ENERGY: 109050 259.1251 723.3827 300.4087 47.4222 -22884.1400 1661.6376 3.1140 0.0000 4356.1422 -15532.9075 313.9885 -15514.4136 -15515.2238 312.1239 PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 232.9818 688.0968 318.0601 44.8471 -22798.9846 1559.4678 2.8249 0.0000 4418.0723 -15534.6339 318.4524 -15516.9103 -15514.9342 313.8248 PRESSURE: 109150 0 0 0 0 0 0 0 0 0 GPRESSURE: 109150 0 0 0 0 0 0 0 0 0 PRESSAVG: 109150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109150 0 0 0 0 0 0 0 0 0 ENERGY: 109150 255.3507 718.0697 303.3839 45.7285 -22889.5044 1665.1897 3.6314 0.0000 4365.8037 -15532.3469 314.6849 -15513.4755 -15515.4277 313.7024 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 ENERGY: 109200 268.3001 745.7178 301.2998 42.3109 -22960.4498 1723.8964 2.9094 0.0000 4343.9617 -15532.0537 313.1105 -15513.4047 -15514.6379 314.0846 PRESSURE: 109250 0 0 0 0 0 0 0 0 0 GPRESSURE: 109250 0 0 0 0 0 0 0 0 0 PRESSAVG: 109250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109250 0 0 0 0 0 0 0 0 0 ENERGY: 109250 238.0646 704.0268 318.6809 52.8687 -22780.2003 1572.2769 6.6718 0.0000 4354.2943 -15533.3162 313.8553 -15515.0572 -15514.7031 316.7449 PRESSURE: 109300 0 0 0 0 0 0 0 0 0 GPRESSURE: 109300 0 0 0 0 0 0 0 0 0 PRESSAVG: 109300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109300 0 0 0 0 0 0 0 0 0 ENERGY: 109300 251.8143 709.5594 318.2089 44.3550 -22916.2250 1606.7675 3.4864 0.0000 4448.2015 -15533.8319 320.6241 -15515.8085 -15514.7103 315.7806 PRESSURE: 109350 0 0 0 0 0 0 0 0 0 GPRESSURE: 109350 0 0 0 0 0 0 0 0 0 PRESSAVG: 109350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109350 0 0 0 0 0 0 0 0 0 ENERGY: 109350 228.6846 714.4707 306.6304 38.8693 -22973.0271 1700.2820 4.4290 0.0000 4446.0151 -15533.6460 320.4665 -15515.3153 -15515.0455 316.9745 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 ENERGY: 109400 245.2329 709.7633 307.6520 46.3568 -22774.0080 1526.7965 6.1951 0.0000 4398.4452 -15533.5663 317.0376 -15515.5248 -15514.5502 316.1578 PRESSURE: 109450 0 0 0 0 0 0 0 0 0 GPRESSURE: 109450 0 0 0 0 0 0 0 0 0 PRESSAVG: 109450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109450 0 0 0 0 0 0 0 0 0 ENERGY: 109450 234.3718 715.8029 305.6340 45.9205 -22715.4481 1558.4694 7.4557 0.0000 4314.3124 -15533.4814 310.9734 -15515.3601 -15514.8674 313.8915 PRESSURE: 109500 0 0 0 0 0 0 0 0 0 GPRESSURE: 109500 0 0 0 0 0 0 0 0 0 PRESSAVG: 109500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109500 0 0 0 0 0 0 0 0 0 TIMING: 109500 CPU: 15549.1, 0.14244/step Wall: 15566.2, 0.142421/step, 15.4487 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 109500 252.0667 697.9007 324.0666 40.2843 -22899.7058 1699.8850 0.8555 0.0000 4351.2186 -15533.4284 313.6336 -15515.0515 -15514.8536 312.2266 PRESSURE: 109550 0 0 0 0 0 0 0 0 0 GPRESSURE: 109550 0 0 0 0 0 0 0 0 0 PRESSAVG: 109550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109550 0 0 0 0 0 0 0 0 0 ENERGY: 109550 232.0602 736.1370 312.4201 48.3210 -22920.1464 1607.4435 6.7720 0.0000 4442.8209 -15534.1718 320.2362 -15515.8429 -15515.0218 314.7380 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 ENERGY: 109600 264.8223 700.7368 302.7754 40.2933 -22753.9424 1656.4241 4.1253 0.0000 4251.7470 -15533.0182 306.4637 -15514.2532 -15515.0722 314.2288 PRESSURE: 109650 0 0 0 0 0 0 0 0 0 GPRESSURE: 109650 0 0 0 0 0 0 0 0 0 PRESSAVG: 109650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109650 0 0 0 0 0 0 0 0 0 ENERGY: 109650 257.9823 713.5842 314.6445 41.2787 -22884.4583 1625.3821 2.1905 0.0000 4396.3148 -15533.0811 316.8841 -15514.2978 -15515.1586 314.1242 PRESSURE: 109700 0 0 0 0 0 0 0 0 0 GPRESSURE: 109700 0 0 0 0 0 0 0 0 0 PRESSAVG: 109700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109700 0 0 0 0 0 0 0 0 0 ENERGY: 109700 239.2229 730.3809 324.7363 41.2442 -22713.5538 1476.6898 6.1743 0.0000 4360.9663 -15534.1392 314.3362 -15515.8567 -15514.6986 314.8042 PRESSURE: 109750 0 0 0 0 0 0 0 0 0 GPRESSURE: 109750 0 0 0 0 0 0 0 0 0 PRESSAVG: 109750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109750 0 0 0 0 0 0 0 0 0 ENERGY: 109750 264.7952 756.6590 298.8097 42.7574 -22825.4911 1584.8006 2.4833 0.0000 4343.5383 -15531.6476 313.0800 -15512.4399 -15514.8032 314.2523 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 ENERGY: 109800 249.3709 708.2833 295.6253 57.6608 -22715.6564 1495.5038 3.6862 0.0000 4371.5945 -15533.9316 315.1023 -15515.6892 -15514.8798 314.3100 PRESSURE: 109850 0 0 0 0 0 0 0 0 0 GPRESSURE: 109850 0 0 0 0 0 0 0 0 0 PRESSAVG: 109850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109850 0 0 0 0 0 0 0 0 0 ENERGY: 109850 246.1340 720.1708 316.5895 46.4422 -22812.7123 1673.5990 5.6075 0.0000 4271.0119 -15533.1574 307.8523 -15514.7261 -15514.7065 313.0416 PRESSURE: 109900 0 0 0 0 0 0 0 0 0 GPRESSURE: 109900 0 0 0 0 0 0 0 0 0 PRESSAVG: 109900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109900 0 0 0 0 0 0 0 0 0 ENERGY: 109900 221.9047 729.6160 303.6808 41.3306 -22795.9763 1574.5285 3.2003 0.0000 4388.5702 -15533.1453 316.3259 -15514.4007 -15515.2583 314.7839 PRESSURE: 109950 0 0 0 0 0 0 0 0 0 GPRESSURE: 109950 0 0 0 0 0 0 0 0 0 PRESSAVG: 109950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109950 0 0 0 0 0 0 0 0 0 ENERGY: 109950 220.3874 728.9663 292.2277 36.7907 -22762.7986 1552.8458 3.1429 0.0000 4394.1558 -15534.2821 316.7285 -15515.9354 -15514.8242 316.6254 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 TIMING: 110000 CPU: 15620, 0.141806/step Wall: 15637.1, 0.141785/step, 15.3601 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110000 238.1227 690.5939 292.0332 38.2636 -22740.5764 1520.0183 1.7554 0.0000 4426.0820 -15533.7073 319.0297 -15515.3686 -15514.6762 315.9046 PRESSURE: 110050 0 0 0 0 0 0 0 0 0 GPRESSURE: 110050 0 0 0 0 0 0 0 0 0 PRESSAVG: 110050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110050 0 0 0 0 0 0 0 0 0 ENERGY: 110050 250.6257 720.9401 292.7842 40.2728 -22849.8667 1596.9408 6.0505 0.0000 4406.9778 -15535.2748 317.6527 -15517.2370 -15515.2076 317.0440 PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 232.6181 698.6328 313.0600 39.9824 -22783.0505 1603.1697 8.5812 0.0000 4353.8096 -15533.1966 313.8203 -15514.4550 -15514.9556 315.0917 PRESSURE: 110150 0 0 0 0 0 0 0 0 0 GPRESSURE: 110150 0 0 0 0 0 0 0 0 0 PRESSAVG: 110150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110150 0 0 0 0 0 0 0 0 0 ENERGY: 110150 245.2673 739.3516 313.2254 44.8945 -22808.6030 1588.6902 1.3649 0.0000 4342.1462 -15533.6627 312.9796 -15515.1640 -15515.0490 314.5376 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 ENERGY: 110200 231.6410 730.8586 317.6417 43.6609 -22839.0575 1625.3753 4.7868 0.0000 4351.4750 -15533.6184 313.6521 -15515.5371 -15514.5916 314.7119 PRESSURE: 110250 0 0 0 0 0 0 0 0 0 GPRESSURE: 110250 0 0 0 0 0 0 0 0 0 PRESSAVG: 110250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110250 0 0 0 0 0 0 0 0 0 ENERGY: 110250 244.1249 698.1177 300.1944 47.6299 -22890.4630 1633.3927 5.9208 0.0000 4426.8407 -15534.2420 319.0844 -15516.3397 -15515.0309 314.5152 PRESSURE: 110300 0 0 0 0 0 0 0 0 0 GPRESSURE: 110300 0 0 0 0 0 0 0 0 0 PRESSAVG: 110300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110300 0 0 0 0 0 0 0 0 0 ENERGY: 110300 235.6127 690.2202 310.8853 45.4857 -22904.6338 1644.4000 3.3788 0.0000 4441.2212 -15533.4300 320.1209 -15515.1119 -15515.2998 316.6745 PRESSURE: 110350 0 0 0 0 0 0 0 0 0 GPRESSURE: 110350 0 0 0 0 0 0 0 0 0 PRESSAVG: 110350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110350 0 0 0 0 0 0 0 0 0 ENERGY: 110350 250.6539 695.5408 304.2721 41.0045 -22757.9710 1619.3015 1.8535 0.0000 4313.0408 -15532.3040 310.8817 -15513.8502 -15514.9813 314.9093 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 ENERGY: 110400 231.9464 719.6750 297.5270 45.6793 -22842.2713 1664.4447 2.0770 0.0000 4347.5270 -15533.3949 313.3675 -15515.1169 -15515.1459 313.6039 PRESSURE: 110450 0 0 0 0 0 0 0 0 0 GPRESSURE: 110450 0 0 0 0 0 0 0 0 0 PRESSAVG: 110450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110450 0 0 0 0 0 0 0 0 0 ENERGY: 110450 246.3899 675.2074 291.2739 36.8498 -22939.2445 1697.1120 3.1627 0.0000 4454.8571 -15534.3918 321.1038 -15516.3275 -15515.2156 317.7613 PRESSURE: 110500 0 0 0 0 0 0 0 0 0 GPRESSURE: 110500 0 0 0 0 0 0 0 0 0 PRESSAVG: 110500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110500 0 0 0 0 0 0 0 0 0 TIMING: 110500 CPU: 15691.3, 0.142538/step Wall: 15708.7, 0.143184/step, 15.4917 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 110500 234.9780 698.0492 294.8931 38.4433 -22746.6110 1576.1400 4.3966 0.0000 4366.0621 -15533.6486 314.7035 -15515.5782 -15514.8136 315.9667 PRESSURE: 110550 0 0 0 0 0 0 0 0 0 GPRESSURE: 110550 0 0 0 0 0 0 0 0 0 PRESSAVG: 110550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110550 0 0 0 0 0 0 0 0 0 ENERGY: 110550 224.1298 739.1859 302.1283 48.0441 -22771.1580 1520.8712 6.5423 0.0000 4396.9856 -15533.2707 316.9324 -15515.0293 -15514.8590 314.3522 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 ENERGY: 110600 238.4784 699.9635 306.3868 50.1721 -22845.5263 1621.9170 2.6956 0.0000 4392.5424 -15533.3705 316.6122 -15514.9080 -15514.7792 315.5174 PRESSURE: 110650 0 0 0 0 0 0 0 0 0 GPRESSURE: 110650 0 0 0 0 0 0 0 0 0 PRESSAVG: 110650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110650 0 0 0 0 0 0 0 0 0 ENERGY: 110650 244.5056 717.8554 309.3332 38.2507 -22840.0759 1610.4568 5.6374 0.0000 4381.0264 -15533.0103 315.7821 -15514.5513 -15514.7787 314.8533 PRESSURE: 110700 0 0 0 0 0 0 0 0 0 GPRESSURE: 110700 0 0 0 0 0 0 0 0 0 PRESSAVG: 110700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110700 0 0 0 0 0 0 0 0 0 ENERGY: 110700 258.2585 683.8198 301.7276 39.0911 -22779.6770 1580.0927 3.6817 0.0000 4379.7231 -15533.2825 315.6882 -15514.8662 -15515.1419 314.2464 PRESSURE: 110750 0 0 0 0 0 0 0 0 0 GPRESSURE: 110750 0 0 0 0 0 0 0 0 0 PRESSAVG: 110750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110750 0 0 0 0 0 0 0 0 0 ENERGY: 110750 242.0832 727.6259 306.7708 43.1243 -22861.4737 1677.1228 5.1178 0.0000 4326.3798 -15533.2490 311.8432 -15514.5729 -15515.1479 313.9129 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 ENERGY: 110800 227.4993 720.9862 295.3855 40.6975 -22789.7487 1582.9085 5.9416 0.0000 4381.8453 -15534.4846 315.8411 -15516.1097 -15515.1374 314.3517 PRESSURE: 110850 0 0 0 0 0 0 0 0 0 GPRESSURE: 110850 0 0 0 0 0 0 0 0 0 PRESSAVG: 110850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110850 0 0 0 0 0 0 0 0 0 ENERGY: 110850 244.9967 727.7849 290.0280 43.4603 -22695.7084 1553.9523 2.5602 0.0000 4300.0566 -15532.8694 309.9458 -15514.0170 -15514.8620 313.5225 PRESSURE: 110900 0 0 0 0 0 0 0 0 0 GPRESSURE: 110900 0 0 0 0 0 0 0 0 0 PRESSAVG: 110900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110900 0 0 0 0 0 0 0 0 0 ENERGY: 110900 251.1604 710.2253 303.5593 42.7783 -22830.1869 1644.1643 6.3573 0.0000 4340.0101 -15531.9318 312.8257 -15512.8334 -15514.3673 314.7870 PRESSURE: 110950 0 0 0 0 0 0 0 0 0 GPRESSURE: 110950 0 0 0 0 0 0 0 0 0 PRESSAVG: 110950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110950 0 0 0 0 0 0 0 0 0 ENERGY: 110950 244.3044 734.1101 305.7214 47.4040 -22671.0469 1478.2091 7.5739 0.0000 4320.9295 -15532.7945 311.4503 -15514.2587 -15514.6373 312.6395 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 15762, 0.141472/step Wall: 15779.5, 0.141451/step, 15.2846 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 111000 242.4009 716.8283 302.6592 39.6983 -22820.8087 1647.3402 3.2243 0.0000 4335.8563 -15532.8013 312.5263 -15513.9166 -15515.2981 312.9695 PRESSURE: 111050 0 0 0 0 0 0 0 0 0 GPRESSURE: 111050 0 0 0 0 0 0 0 0 0 PRESSAVG: 111050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111050 0 0 0 0 0 0 0 0 0 ENERGY: 111050 268.7562 750.1187 286.7902 38.4580 -22763.5943 1533.6211 2.9765 0.0000 4351.0494 -15531.8243 313.6214 -15513.0370 -15514.5079 313.5480 PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 236.3265 760.0739 311.9738 44.2756 -22725.0296 1487.6255 2.4403 0.0000 4350.1142 -15532.1998 313.5540 -15513.5438 -15514.9172 316.1405 PRESSURE: 111150 0 0 0 0 0 0 0 0 0 GPRESSURE: 111150 0 0 0 0 0 0 0 0 0 PRESSAVG: 111150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111150 0 0 0 0 0 0 0 0 0 ENERGY: 111150 227.1795 750.8393 306.6005 48.1572 -22850.9900 1604.0961 1.7359 0.0000 4380.0711 -15532.3104 315.7133 -15513.5546 -15514.8663 314.0821 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 ENERGY: 111200 238.1489 708.4480 311.0423 41.5268 -22727.6259 1574.7937 3.1559 0.0000 4316.9831 -15533.5271 311.1659 -15515.1449 -15515.3794 313.7412 PRESSURE: 111250 0 0 0 0 0 0 0 0 0 GPRESSURE: 111250 0 0 0 0 0 0 0 0 0 PRESSAVG: 111250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111250 0 0 0 0 0 0 0 0 0 ENERGY: 111250 251.3234 700.6830 301.5741 50.3418 -22871.1487 1630.0763 5.4513 0.0000 4397.3968 -15534.3022 316.9621 -15516.0770 -15515.2887 313.0081 PRESSURE: 111300 0 0 0 0 0 0 0 0 0 GPRESSURE: 111300 0 0 0 0 0 0 0 0 0 PRESSAVG: 111300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111300 0 0 0 0 0 0 0 0 0 ENERGY: 111300 232.8659 726.7424 305.5439 43.8452 -22765.1892 1641.2375 1.8410 0.0000 4281.1079 -15532.0053 308.5800 -15513.3445 -15514.2033 314.6808 PRESSURE: 111350 0 0 0 0 0 0 0 0 0 GPRESSURE: 111350 0 0 0 0 0 0 0 0 0 PRESSAVG: 111350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111350 0 0 0 0 0 0 0 0 0 ENERGY: 111350 233.7352 724.6920 297.8163 38.1551 -22680.0025 1546.5126 6.7590 0.0000 4300.7265 -15531.6059 309.9941 -15512.7022 -15514.9413 312.0646 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 ENERGY: 111400 216.3586 726.0217 312.8576 42.0424 -22794.0274 1663.7531 3.6700 0.0000 4296.1704 -15533.1536 309.6657 -15514.6644 -15515.2474 312.2034 PRESSURE: 111450 0 0 0 0 0 0 0 0 0 GPRESSURE: 111450 0 0 0 0 0 0 0 0 0 PRESSAVG: 111450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111450 0 0 0 0 0 0 0 0 0 ENERGY: 111450 246.9359 738.5085 291.8987 42.4186 -22718.9810 1510.7263 1.9981 0.0000 4353.5517 -15532.9432 313.8017 -15514.3273 -15514.9339 311.0625 PRESSURE: 111500 0 0 0 0 0 0 0 0 0 GPRESSURE: 111500 0 0 0 0 0 0 0 0 0 PRESSAVG: 111500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111500 0 0 0 0 0 0 0 0 0 TIMING: 111500 CPU: 15833.2, 0.142342/step Wall: 15850.6, 0.142322/step, 15.3589 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 111500 244.7387 699.9174 305.2229 38.7216 -22797.2153 1574.1544 6.2848 0.0000 4393.4335 -15534.7418 316.6764 -15516.7384 -15515.0263 313.9002 PRESSURE: 111550 0 0 0 0 0 0 0 0 0 GPRESSURE: 111550 0 0 0 0 0 0 0 0 0 PRESSAVG: 111550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111550 0 0 0 0 0 0 0 0 0 ENERGY: 111550 235.1507 719.7104 287.9706 40.4112 -22784.3372 1585.5806 6.3632 0.0000 4376.0060 -15533.1444 315.4202 -15514.5577 -15514.5759 313.5554 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 ENERGY: 111600 237.0704 706.4412 280.0313 36.5339 -22733.8213 1566.8082 1.5463 0.0000 4371.8710 -15533.5191 315.1222 -15515.2029 -15514.8600 314.8067 PRESSURE: 111650 0 0 0 0 0 0 0 0 0 GPRESSURE: 111650 0 0 0 0 0 0 0 0 0 PRESSAVG: 111650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111650 0 0 0 0 0 0 0 0 0 ENERGY: 111650 227.4053 726.2612 307.8889 38.9792 -22697.8897 1576.1609 4.6473 0.0000 4284.3019 -15532.2451 308.8103 -15513.6873 -15514.4285 314.7381 PRESSURE: 111700 0 0 0 0 0 0 0 0 0 GPRESSURE: 111700 0 0 0 0 0 0 0 0 0 PRESSAVG: 111700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111700 0 0 0 0 0 0 0 0 0 ENERGY: 111700 222.5787 736.4908 289.7134 40.5205 -22727.5790 1534.7090 2.4560 0.0000 4367.0917 -15534.0189 314.7777 -15515.8251 -15515.0720 312.8421 PRESSURE: 111750 0 0 0 0 0 0 0 0 0 GPRESSURE: 111750 0 0 0 0 0 0 0 0 0 PRESSAVG: 111750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111750 0 0 0 0 0 0 0 0 0 ENERGY: 111750 238.4807 721.0898 301.8892 35.9845 -22778.8702 1540.0502 5.5928 0.0000 4402.3189 -15533.4641 317.3169 -15515.2355 -15515.1396 313.4586 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 ENERGY: 111800 231.8606 702.1234 322.3923 38.9180 -22873.0861 1729.7132 5.6981 0.0000 4307.9638 -15534.4166 310.5158 -15516.3903 -15515.3533 312.8775 PRESSURE: 111850 0 0 0 0 0 0 0 0 0 GPRESSURE: 111850 0 0 0 0 0 0 0 0 0 PRESSAVG: 111850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111850 0 0 0 0 0 0 0 0 0 ENERGY: 111850 248.7106 674.8251 310.6239 35.2793 -22705.5097 1540.7803 2.4541 0.0000 4358.9001 -15533.9363 314.1873 -15515.5847 -15515.3929 312.4020 PRESSURE: 111900 0 0 0 0 0 0 0 0 0 GPRESSURE: 111900 0 0 0 0 0 0 0 0 0 PRESSAVG: 111900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111900 0 0 0 0 0 0 0 0 0 ENERGY: 111900 257.7673 721.3577 310.2187 34.9482 -22819.8462 1668.7498 2.8785 0.0000 4291.2518 -15532.6741 309.3112 -15513.6979 -15515.3676 312.9605 PRESSURE: 111950 0 0 0 0 0 0 0 0 0 GPRESSURE: 111950 0 0 0 0 0 0 0 0 0 PRESSAVG: 111950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111950 0 0 0 0 0 0 0 0 0 ENERGY: 111950 234.4431 719.1674 306.7683 40.5862 -22883.6604 1664.7941 1.7327 0.0000 4382.7170 -15533.4516 315.9040 -15514.8945 -15514.7533 315.7038 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 15904, 0.141664/step Wall: 15921.4, 0.141646/step, 15.2662 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 112000 231.5870 696.2037 293.1248 35.4001 -22722.0662 1594.3526 6.5335 0.0000 4331.3769 -15533.4874 312.2034 -15515.0762 -15514.9330 314.2242 PRESSURE: 112050 0 0 0 0 0 0 0 0 0 GPRESSURE: 112050 0 0 0 0 0 0 0 0 0 PRESSAVG: 112050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112050 0 0 0 0 0 0 0 0 0 ENERGY: 112050 233.9812 729.0724 312.2036 41.8544 -22604.1379 1483.3628 2.7068 0.0000 4269.1725 -15531.7843 307.7197 -15512.9829 -15514.7115 312.3342 PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 236.3370 702.0592 307.1240 40.6647 -22766.7152 1671.6946 5.3252 0.0000 4269.9698 -15533.5408 307.7772 -15515.1270 -15514.7830 312.5050 PRESSURE: 112150 0 0 0 0 0 0 0 0 0 GPRESSURE: 112150 0 0 0 0 0 0 0 0 0 PRESSAVG: 112150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112150 0 0 0 0 0 0 0 0 0 ENERGY: 112150 239.6627 690.0588 292.7534 46.7009 -22703.2646 1532.1074 7.6072 0.0000 4361.3001 -15533.0742 314.3602 -15514.5318 -15514.9045 313.1757 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 ENERGY: 112200 242.2843 681.9172 304.8948 40.6115 -22833.8455 1654.9435 4.3094 0.0000 4370.4497 -15534.4351 315.0197 -15516.3469 -15514.9593 312.6842 PRESSURE: 112250 0 0 0 0 0 0 0 0 0 GPRESSURE: 112250 0 0 0 0 0 0 0 0 0 PRESSAVG: 112250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112250 0 0 0 0 0 0 0 0 0 ENERGY: 112250 238.9790 748.8879 297.6776 33.9808 -22762.8587 1601.4418 4.1682 0.0000 4305.7411 -15531.9823 310.3556 -15513.0634 -15514.4421 316.0986 PRESSURE: 112300 0 0 0 0 0 0 0 0 0 GPRESSURE: 112300 0 0 0 0 0 0 0 0 0 PRESSAVG: 112300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112300 0 0 0 0 0 0 0 0 0 ENERGY: 112300 257.5514 720.7911 307.6274 40.3230 -22836.0891 1601.5427 5.5916 0.0000 4370.0561 -15532.6061 314.9914 -15513.9800 -15514.8626 313.9777 PRESSURE: 112350 0 0 0 0 0 0 0 0 0 GPRESSURE: 112350 0 0 0 0 0 0 0 0 0 PRESSAVG: 112350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112350 0 0 0 0 0 0 0 0 0 ENERGY: 112350 228.7343 695.8588 305.8469 38.9096 -22713.4161 1554.8934 3.6261 0.0000 4350.6782 -15534.8688 313.5946 -15516.9492 -15515.0890 312.9668 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 ENERGY: 112400 235.9415 693.5376 303.9893 37.6131 -22894.4998 1702.0810 2.4724 0.0000 4384.6007 -15534.2642 316.0397 -15515.8324 -15515.4688 313.5041 PRESSURE: 112450 0 0 0 0 0 0 0 0 0 GPRESSURE: 112450 0 0 0 0 0 0 0 0 0 PRESSAVG: 112450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112450 0 0 0 0 0 0 0 0 0 ENERGY: 112450 227.3966 678.0683 292.7920 46.5793 -22782.4899 1653.3395 3.1126 0.0000 4347.5010 -15533.7006 313.3656 -15515.3442 -15514.6169 314.6057 PRESSURE: 112500 0 0 0 0 0 0 0 0 0 GPRESSURE: 112500 0 0 0 0 0 0 0 0 0 PRESSAVG: 112500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112500 0 0 0 0 0 0 0 0 0 TIMING: 112500 CPU: 15975.2, 0.142244/step Wall: 15992.9, 0.142885/step, 15.38 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 112500 233.5897 692.8662 298.0966 48.0219 -23000.9537 1715.1416 6.6931 0.0000 4471.0364 -15535.5083 322.2700 -15517.4582 -15515.3990 315.2947 PRESSURE: 112550 0 0 0 0 0 0 0 0 0 GPRESSURE: 112550 0 0 0 0 0 0 0 0 0 PRESSAVG: 112550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112550 0 0 0 0 0 0 0 0 0 ENERGY: 112550 234.3398 746.7758 291.8169 46.2928 -22851.2328 1656.4951 3.7392 0.0000 4338.9045 -15532.8687 312.7460 -15514.1453 -15514.8068 315.2599 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 ENERGY: 112600 250.0256 691.1350 304.1844 34.5455 -22787.2400 1629.0671 3.4951 0.0000 4340.9971 -15533.7903 312.8968 -15515.4501 -15515.0637 314.6615 PRESSURE: 112650 0 0 0 0 0 0 0 0 0 GPRESSURE: 112650 0 0 0 0 0 0 0 0 0 PRESSAVG: 112650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112650 0 0 0 0 0 0 0 0 0 ENERGY: 112650 229.6012 724.1309 293.7799 41.6909 -22696.5785 1551.6975 5.5537 0.0000 4316.8243 -15533.3003 311.1545 -15515.0137 -15514.5679 311.9091 PRESSURE: 112700 0 0 0 0 0 0 0 0 0 GPRESSURE: 112700 0 0 0 0 0 0 0 0 0 PRESSAVG: 112700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112700 0 0 0 0 0 0 0 0 0 ENERGY: 112700 253.4219 711.4483 303.7061 51.8984 -22826.3024 1626.4999 4.4954 0.0000 4343.0146 -15531.8178 313.0422 -15512.9653 -15515.1662 312.7159 PRESSURE: 112750 0 0 0 0 0 0 0 0 0 GPRESSURE: 112750 0 0 0 0 0 0 0 0 0 PRESSAVG: 112750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112750 0 0 0 0 0 0 0 0 0 ENERGY: 112750 260.2121 688.3870 298.6729 45.4619 -22770.3849 1592.0903 6.4726 0.0000 4345.4021 -15533.6859 313.2143 -15515.3491 -15514.9719 316.1038 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 ENERGY: 112800 241.1091 703.0245 293.8447 44.0929 -22810.0870 1613.5740 2.3779 0.0000 4377.7571 -15534.3067 315.5465 -15516.1771 -15515.2260 313.1644 PRESSURE: 112850 0 0 0 0 0 0 0 0 0 GPRESSURE: 112850 0 0 0 0 0 0 0 0 0 PRESSAVG: 112850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112850 0 0 0 0 0 0 0 0 0 ENERGY: 112850 229.7308 724.5066 301.3446 43.1383 -22723.4554 1582.2124 7.7919 0.0000 4301.1869 -15533.5438 310.0273 -15515.2005 -15514.7427 311.9815 PRESSURE: 112900 0 0 0 0 0 0 0 0 0 GPRESSURE: 112900 0 0 0 0 0 0 0 0 0 PRESSAVG: 112900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112900 0 0 0 0 0 0 0 0 0 ENERGY: 112900 233.8864 673.3412 318.3169 41.7909 -22828.2251 1613.5932 4.1502 0.0000 4408.1723 -15534.9741 317.7388 -15516.7397 -15515.4701 311.8339 PRESSURE: 112950 0 0 0 0 0 0 0 0 0 GPRESSURE: 112950 0 0 0 0 0 0 0 0 0 PRESSAVG: 112950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112950 0 0 0 0 0 0 0 0 0 ENERGY: 112950 243.7779 705.6560 310.3578 39.0759 -22897.4014 1723.3977 3.8802 0.0000 4337.2874 -15533.9685 312.6294 -15515.2591 -15515.3185 314.3136 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 TIMING: 113000 CPU: 16045.8, 0.141265/step Wall: 16063.5, 0.141243/step, 15.1836 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 113000 234.1243 759.3277 291.1903 44.3764 -22804.2724 1586.9259 2.4827 0.0000 4352.7039 -15533.1412 313.7406 -15513.8841 -15515.0383 315.9007 PRESSURE: 113050 0 0 0 0 0 0 0 0 0 GPRESSURE: 113050 0 0 0 0 0 0 0 0 0 PRESSAVG: 113050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113050 0 0 0 0 0 0 0 0 0 ENERGY: 113050 239.6532 767.6976 312.0511 43.5354 -22899.7233 1650.7360 7.0718 0.0000 4346.1577 -15532.8206 313.2688 -15513.4785 -15514.6965 317.0272 PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 241.1665 719.2061 292.6777 41.9138 -22796.2171 1542.3567 3.7451 0.0000 4421.0199 -15534.1312 318.6648 -15515.5188 -15514.6574 315.8303 PRESSURE: 113150 0 0 0 0 0 0 0 0 0 GPRESSURE: 113150 0 0 0 0 0 0 0 0 0 PRESSAVG: 113150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113150 0 0 0 0 0 0 0 0 0 ENERGY: 113150 261.9245 730.5494 306.1375 46.6107 -22953.1943 1702.8796 2.7476 0.0000 4368.9637 -15533.3813 314.9126 -15514.4724 -15514.9028 314.7004 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 ENERGY: 113200 220.7555 733.1872 300.9250 43.5623 -22904.2074 1685.3785 3.3587 0.0000 4383.3914 -15533.6489 315.9526 -15514.5745 -15515.1535 315.3740 PRESSURE: 113250 0 0 0 0 0 0 0 0 0 GPRESSURE: 113250 0 0 0 0 0 0 0 0 0 PRESSAVG: 113250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113250 0 0 0 0 0 0 0 0 0 ENERGY: 113250 236.2378 700.3176 300.2710 40.1272 -22937.0130 1714.4352 3.4723 0.0000 4407.3624 -15534.7895 317.6804 -15516.1296 -15514.9288 315.3515 PRESSURE: 113300 0 0 0 0 0 0 0 0 0 GPRESSURE: 113300 0 0 0 0 0 0 0 0 0 PRESSAVG: 113300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113300 0 0 0 0 0 0 0 0 0 ENERGY: 113300 232.6172 742.2858 296.3121 46.6024 -22909.5483 1685.4356 3.4294 0.0000 4370.5877 -15532.2781 315.0297 -15512.8975 -15514.5445 316.8025 PRESSURE: 113350 0 0 0 0 0 0 0 0 0 GPRESSURE: 113350 0 0 0 0 0 0 0 0 0 PRESSAVG: 113350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113350 0 0 0 0 0 0 0 0 0 ENERGY: 113350 228.0715 693.2368 302.9453 41.5200 -22935.0099 1732.3335 7.8052 0.0000 4393.6687 -15535.4290 316.6934 -15516.8844 -15515.3009 317.5308 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 ENERGY: 113400 246.4226 732.4822 312.3831 41.9953 -22610.9827 1419.4524 6.3410 0.0000 4319.9666 -15531.9397 311.3809 -15512.6901 -15514.2932 314.0568 PRESSURE: 113450 0 0 0 0 0 0 0 0 0 GPRESSURE: 113450 0 0 0 0 0 0 0 0 0 PRESSAVG: 113450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113450 0 0 0 0 0 0 0 0 0 ENERGY: 113450 238.9989 709.6791 295.0940 34.3055 -22764.2267 1628.0926 2.1978 0.0000 4322.9174 -15532.9415 311.5936 -15513.8401 -15514.8507 311.5871 PRESSURE: 113500 0 0 0 0 0 0 0 0 0 GPRESSURE: 113500 0 0 0 0 0 0 0 0 0 PRESSAVG: 113500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113500 0 0 0 0 0 0 0 0 0 TIMING: 113500 CPU: 16117, 0.142472/step Wall: 16134.7, 0.142453/step, 15.2939 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 113500 215.8506 749.9197 306.6520 38.1577 -22776.8696 1530.9788 2.1522 0.0000 4397.8164 -15535.3420 316.9923 -15516.9132 -15515.2800 315.0635 PRESSURE: 113550 0 0 0 0 0 0 0 0 0 GPRESSURE: 113550 0 0 0 0 0 0 0 0 0 PRESSAVG: 113550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113550 0 0 0 0 0 0 0 0 0 ENERGY: 113550 218.9285 752.9504 304.2865 42.2478 -22822.5523 1652.2633 4.4358 0.0000 4314.3994 -15533.0406 310.9797 -15513.9625 -15515.0212 314.4202 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 ENERGY: 113600 248.1706 750.8163 300.0478 43.8345 -22857.3468 1582.8691 3.8940 0.0000 4392.9554 -15534.7591 316.6419 -15516.0729 -15515.2823 315.1848 PRESSURE: 113650 0 0 0 0 0 0 0 0 0 GPRESSURE: 113650 0 0 0 0 0 0 0 0 0 PRESSAVG: 113650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113650 0 0 0 0 0 0 0 0 0 ENERGY: 113650 251.7292 734.4514 295.0682 40.0068 -22793.8346 1510.9291 5.4849 0.0000 4422.7397 -15533.4255 318.7888 -15514.2620 -15515.0650 316.5598 PRESSURE: 113700 0 0 0 0 0 0 0 0 0 GPRESSURE: 113700 0 0 0 0 0 0 0 0 0 PRESSAVG: 113700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113700 0 0 0 0 0 0 0 0 0 ENERGY: 113700 206.6450 758.3146 293.8157 38.4095 -22766.6023 1586.4963 2.8387 0.0000 4346.2261 -15533.8564 313.2737 -15515.1347 -15514.5034 314.3370 PRESSURE: 113750 0 0 0 0 0 0 0 0 0 GPRESSURE: 113750 0 0 0 0 0 0 0 0 0 PRESSAVG: 113750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113750 0 0 0 0 0 0 0 0 0 ENERGY: 113750 236.4002 718.3457 314.0042 39.5107 -22599.2028 1473.3698 2.5399 0.0000 4281.3493 -15533.6830 308.5974 -15515.1261 -15514.6165 312.1762 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 ENERGY: 113800 215.8146 718.7300 311.3549 31.3155 -22816.8929 1629.1425 5.8139 0.0000 4370.1893 -15534.5321 315.0010 -15515.7511 -15515.7519 311.7167 PRESSURE: 113850 0 0 0 0 0 0 0 0 0 GPRESSURE: 113850 0 0 0 0 0 0 0 0 0 PRESSAVG: 113850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113850 0 0 0 0 0 0 0 0 0 ENERGY: 113850 248.9452 705.1022 293.8631 37.7135 -22704.1236 1503.9632 3.9650 0.0000 4376.0036 -15534.5678 315.4201 -15515.8488 -15515.0700 313.5537 PRESSURE: 113900 0 0 0 0 0 0 0 0 0 GPRESSURE: 113900 0 0 0 0 0 0 0 0 0 PRESSAVG: 113900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113900 0 0 0 0 0 0 0 0 0 ENERGY: 113900 226.7100 725.6921 308.2284 44.2284 -22928.9965 1694.9163 3.8550 0.0000 4391.0109 -15534.3555 316.5018 -15515.3867 -15515.4605 314.4487 PRESSURE: 113950 0 0 0 0 0 0 0 0 0 GPRESSURE: 113950 0 0 0 0 0 0 0 0 0 PRESSAVG: 113950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113950 0 0 0 0 0 0 0 0 0 ENERGY: 113950 242.1013 724.8775 298.6063 42.4603 -22755.0531 1607.2671 4.7064 0.0000 4300.4715 -15534.5627 309.9758 -15515.9049 -15514.5285 315.0442 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 16187.9, 0.14182/step Wall: 16205.6, 0.141799/step, 15.204 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 114000 232.7510 701.1389 321.0923 42.5568 -22735.4893 1562.0975 2.7636 0.0000 4337.8720 -15535.2172 312.6716 -15516.7377 -15515.1309 311.8269 PRESSURE: 114050 0 0 0 0 0 0 0 0 0 GPRESSURE: 114050 0 0 0 0 0 0 0 0 0 PRESSAVG: 114050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114050 0 0 0 0 0 0 0 0 0 ENERGY: 114050 235.5618 731.1400 297.0138 49.1708 -22818.8717 1645.6288 2.1839 0.0000 4325.0352 -15533.1374 311.7463 -15514.2548 -15514.8546 313.2683 PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 245.1719 720.5444 309.2170 41.3427 -22887.3821 1664.6056 2.4349 0.0000 4370.8229 -15533.2426 315.0466 -15514.3948 -15514.8120 314.5203 PRESSURE: 114150 0 0 0 0 0 0 0 0 0 GPRESSURE: 114150 0 0 0 0 0 0 0 0 0 PRESSAVG: 114150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114150 0 0 0 0 0 0 0 0 0 ENERGY: 114150 207.9337 731.8674 289.6051 41.4551 -22852.8208 1613.6872 3.8286 0.0000 4429.5330 -15534.9106 319.2784 -15516.5988 -15515.1893 315.9191 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 ENERGY: 114200 230.1064 695.0250 293.9196 34.3272 -22819.1117 1603.6326 3.6210 0.0000 4425.0367 -15533.4433 318.9543 -15514.8252 -15514.6929 315.4449 PRESSURE: 114250 0 0 0 0 0 0 0 0 0 GPRESSURE: 114250 0 0 0 0 0 0 0 0 0 PRESSAVG: 114250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114250 0 0 0 0 0 0 0 0 0 ENERGY: 114250 247.7184 718.8650 306.3970 39.1230 -22853.5331 1622.2122 6.3548 0.0000 4381.0318 -15531.8309 315.7825 -15512.4923 -15514.5609 317.6887 PRESSURE: 114300 0 0 0 0 0 0 0 0 0 GPRESSURE: 114300 0 0 0 0 0 0 0 0 0 PRESSAVG: 114300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114300 0 0 0 0 0 0 0 0 0 ENERGY: 114300 240.0786 712.7289 290.0685 38.7991 -22843.6544 1626.3980 4.3120 0.0000 4397.1792 -15534.0901 316.9464 -15515.4221 -15515.3194 317.2288 PRESSURE: 114350 0 0 0 0 0 0 0 0 0 GPRESSURE: 114350 0 0 0 0 0 0 0 0 0 PRESSAVG: 114350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114350 0 0 0 0 0 0 0 0 0 ENERGY: 114350 244.2460 705.4126 288.6822 40.2272 -22764.2543 1582.2165 4.0674 0.0000 4365.4373 -15533.9652 314.6585 -15515.4325 -15514.6114 314.9747 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 ENERGY: 114400 237.4785 726.3543 305.3122 40.2966 -22645.4125 1435.3950 2.1355 0.0000 4364.5051 -15533.9353 314.5913 -15515.3521 -15515.2232 314.2062 PRESSURE: 114450 0 0 0 0 0 0 0 0 0 GPRESSURE: 114450 0 0 0 0 0 0 0 0 0 PRESSAVG: 114450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114450 0 0 0 0 0 0 0 0 0 ENERGY: 114450 245.9607 725.6035 306.5889 43.9835 -22748.7611 1593.5172 2.2535 0.0000 4297.0996 -15533.7541 309.7327 -15514.7617 -15515.3726 312.9879 PRESSURE: 114500 0 0 0 0 0 0 0 0 0 GPRESSURE: 114500 0 0 0 0 0 0 0 0 0 PRESSAVG: 114500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114500 0 0 0 0 0 0 0 0 0 TIMING: 114500 CPU: 16259.1, 0.14234/step Wall: 16277.1, 0.14298/step, 15.3108 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 114500 243.6254 748.4819 298.5367 39.6839 -22678.5292 1544.0092 1.3828 0.0000 4270.3138 -15532.4955 307.8020 -15513.1959 -15514.9847 310.6826 PRESSURE: 114550 0 0 0 0 0 0 0 0 0 GPRESSURE: 114550 0 0 0 0 0 0 0 0 0 PRESSAVG: 114550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114550 0 0 0 0 0 0 0 0 0 ENERGY: 114550 224.1603 743.5345 297.4951 35.4841 -22822.5406 1601.6423 4.0989 0.0000 4382.1434 -15533.9821 315.8626 -15515.2204 -15514.5274 312.6457 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 ENERGY: 114600 233.3685 697.5351 299.5609 39.9511 -22947.1328 1697.5029 4.9619 0.0000 4439.9210 -15534.3313 320.0272 -15515.4324 -15514.9506 318.8089 PRESSURE: 114650 0 0 0 0 0 0 0 0 0 GPRESSURE: 114650 0 0 0 0 0 0 0 0 0 PRESSAVG: 114650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114650 0 0 0 0 0 0 0 0 0 ENERGY: 114650 239.2752 738.3204 291.3759 39.9589 -22863.7871 1628.0599 4.6724 0.0000 4387.4733 -15534.6512 316.2468 -15516.0127 -15514.5606 317.3977 PRESSURE: 114700 0 0 0 0 0 0 0 0 0 GPRESSURE: 114700 0 0 0 0 0 0 0 0 0 PRESSAVG: 114700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114700 0 0 0 0 0 0 0 0 0 ENERGY: 114700 244.8613 759.2815 289.2783 44.9735 -23008.6388 1746.0392 4.2053 0.0000 4387.3885 -15532.6112 316.2407 -15513.2535 -15514.8893 316.9442 PRESSURE: 114750 0 0 0 0 0 0 0 0 0 GPRESSURE: 114750 0 0 0 0 0 0 0 0 0 PRESSAVG: 114750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114750 0 0 0 0 0 0 0 0 0 ENERGY: 114750 256.2569 722.4089 298.9974 45.8952 -22937.7477 1659.3496 5.2345 0.0000 4416.6076 -15532.9976 318.3468 -15513.9493 -15514.3990 317.3017 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 ENERGY: 114800 221.3300 742.0697 304.3958 35.1442 -22796.3215 1566.5974 6.9075 0.0000 4386.7059 -15533.1710 316.1915 -15514.6124 -15514.2557 317.8585 PRESSURE: 114850 0 0 0 0 0 0 0 0 0 GPRESSURE: 114850 0 0 0 0 0 0 0 0 0 PRESSAVG: 114850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114850 0 0 0 0 0 0 0 0 0 ENERGY: 114850 224.8621 696.5412 301.3781 34.2009 -22796.6903 1593.0513 4.9014 0.0000 4406.4831 -15535.2723 317.6170 -15517.4414 -15514.6493 314.8269 PRESSURE: 114900 0 0 0 0 0 0 0 0 0 GPRESSURE: 114900 0 0 0 0 0 0 0 0 0 PRESSAVG: 114900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114900 0 0 0 0 0 0 0 0 0 ENERGY: 114900 239.7605 740.1226 320.6421 42.6755 -22786.5846 1545.9825 1.9623 0.0000 4362.8857 -15532.5534 314.4745 -15513.8012 -15514.8866 315.3782 PRESSURE: 114950 0 0 0 0 0 0 0 0 0 GPRESSURE: 114950 0 0 0 0 0 0 0 0 0 PRESSAVG: 114950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114950 0 0 0 0 0 0 0 0 0 ENERGY: 114950 222.6712 702.6129 303.8708 43.2877 -22789.8938 1586.6095 1.9431 0.0000 4396.3354 -15532.5631 316.8856 -15513.5974 -15515.2786 313.2857 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 16330.4, 0.142566/step Wall: 16348.4, 0.142551/step, 15.2451 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 115000 237.4030 738.7263 294.5429 44.8458 -22812.3307 1644.6665 3.2723 0.0000 4315.4243 -15533.4496 311.0535 -15514.9944 -15514.6970 315.5104 PRESSURE: 115050 0 0 0 0 0 0 0 0 0 GPRESSURE: 115050 0 0 0 0 0 0 0 0 0 PRESSAVG: 115050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115050 0 0 0 0 0 0 0 0 0 ENERGY: 115050 225.3047 728.0441 304.3861 47.4705 -22770.6612 1584.9781 7.1865 0.0000 4340.4068 -15532.8843 312.8543 -15514.0758 -15515.0666 314.3081 PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 260.8706 708.7791 294.3303 43.9870 -22851.9160 1629.4607 4.6714 0.0000 4376.2751 -15533.5420 315.4396 -15514.9384 -15514.7529 313.4488 PRESSURE: 115150 0 0 0 0 0 0 0 0 0 GPRESSURE: 115150 0 0 0 0 0 0 0 0 0 PRESSAVG: 115150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115150 0 0 0 0 0 0 0 0 0 ENERGY: 115150 229.3544 708.7237 292.1824 37.3875 -22731.5644 1529.2762 3.9156 0.0000 4395.1637 -15535.5610 316.8011 -15517.5307 -15515.0168 313.8783 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 ENERGY: 115200 226.3385 710.8955 311.4250 47.6475 -22767.8732 1567.5659 1.0744 0.0000 4370.1140 -15532.8124 314.9955 -15514.0496 -15514.6270 313.6524 PRESSURE: 115250 0 0 0 0 0 0 0 0 0 GPRESSURE: 115250 0 0 0 0 0 0 0 0 0 PRESSAVG: 115250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115250 0 0 0 0 0 0 0 0 0 ENERGY: 115250 241.2125 737.9944 283.7096 40.5364 -22752.8491 1566.0996 2.1810 0.0000 4347.2747 -15533.8409 313.3493 -15515.2532 -15514.8101 313.3036 PRESSURE: 115300 0 0 0 0 0 0 0 0 0 GPRESSURE: 115300 0 0 0 0 0 0 0 0 0 PRESSAVG: 115300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115300 0 0 0 0 0 0 0 0 0 ENERGY: 115300 240.0032 723.2648 310.4754 45.9996 -22752.1236 1588.4638 9.6327 0.0000 4302.1428 -15532.1413 310.0962 -15512.9131 -15515.1064 314.2860 PRESSURE: 115350 0 0 0 0 0 0 0 0 0 GPRESSURE: 115350 0 0 0 0 0 0 0 0 0 PRESSAVG: 115350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115350 0 0 0 0 0 0 0 0 0 ENERGY: 115350 230.8045 704.0444 320.3210 43.9469 -22789.0242 1561.6461 4.3586 0.0000 4389.3266 -15534.5762 316.3804 -15516.1929 -15515.0369 314.3611 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 ENERGY: 115400 247.8744 750.0720 321.3150 45.7953 -22930.2999 1656.1147 4.2514 0.0000 4371.5087 -15533.3684 315.0961 -15514.4640 -15514.9573 312.5413 PRESSURE: 115450 0 0 0 0 0 0 0 0 0 GPRESSURE: 115450 0 0 0 0 0 0 0 0 0 PRESSAVG: 115450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115450 0 0 0 0 0 0 0 0 0 ENERGY: 115450 215.3758 682.7909 314.9040 56.9031 -22724.9899 1542.1826 1.8901 0.0000 4375.2685 -15535.6749 315.3671 -15517.7547 -15514.9933 315.9332 PRESSURE: 115500 0 0 0 0 0 0 0 0 0 GPRESSURE: 115500 0 0 0 0 0 0 0 0 0 PRESSAVG: 115500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115500 0 0 0 0 0 0 0 0 0 TIMING: 115500 CPU: 16401.5, 0.14218/step Wall: 16419.5, 0.142172/step, 15.1848 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 115500 245.8562 741.3344 307.3031 44.3973 -22803.3377 1590.2593 6.3173 0.0000 4334.9808 -15532.8893 312.4632 -15514.1801 -15514.8259 314.8539 PRESSURE: 115550 0 0 0 0 0 0 0 0 0 GPRESSURE: 115550 0 0 0 0 0 0 0 0 0 PRESSAVG: 115550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115550 0 0 0 0 0 0 0 0 0 ENERGY: 115550 256.9904 712.6269 314.2166 43.9081 -22695.9666 1478.9936 3.4049 0.0000 4352.4605 -15533.3655 313.7231 -15514.6908 -15514.7788 312.4534 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 ENERGY: 115600 270.1152 745.3599 301.1124 49.1921 -22875.5285 1582.9749 3.1572 0.0000 4392.1006 -15531.5163 316.5803 -15512.2259 -15514.9251 317.1200 PRESSURE: 115650 0 0 0 0 0 0 0 0 0 GPRESSURE: 115650 0 0 0 0 0 0 0 0 0 PRESSAVG: 115650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115650 0 0 0 0 0 0 0 0 0 ENERGY: 115650 234.4885 718.1947 285.1040 42.9381 -22833.3283 1642.3373 4.0277 0.0000 4372.1075 -15534.1303 315.1392 -15515.7807 -15514.9365 317.6913 PRESSURE: 115700 0 0 0 0 0 0 0 0 0 GPRESSURE: 115700 0 0 0 0 0 0 0 0 0 PRESSAVG: 115700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115700 0 0 0 0 0 0 0 0 0 ENERGY: 115700 262.2730 727.9915 303.9098 47.9817 -22737.8413 1509.5695 4.2883 0.0000 4349.6475 -15532.1799 313.5203 -15513.2360 -15514.6004 313.0119 PRESSURE: 115750 0 0 0 0 0 0 0 0 0 GPRESSURE: 115750 0 0 0 0 0 0 0 0 0 PRESSAVG: 115750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115750 0 0 0 0 0 0 0 0 0 ENERGY: 115750 268.5666 699.9592 300.1837 35.3557 -22706.4790 1526.1975 1.9086 0.0000 4339.4919 -15534.8159 312.7883 -15516.8146 -15514.9049 312.4145 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 ENERGY: 115800 218.9231 760.4937 306.9645 42.2874 -22857.5200 1665.8752 1.4495 0.0000 4328.9651 -15532.5616 312.0296 -15513.7343 -15514.7284 313.4101 PRESSURE: 115850 0 0 0 0 0 0 0 0 0 GPRESSURE: 115850 0 0 0 0 0 0 0 0 0 PRESSAVG: 115850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115850 0 0 0 0 0 0 0 0 0 ENERGY: 115850 249.4635 734.1255 308.0494 34.8744 -22909.7153 1687.2915 0.6417 0.0000 4362.1686 -15533.1008 314.4228 -15514.3076 -15515.0166 314.1040 PRESSURE: 115900 0 0 0 0 0 0 0 0 0 GPRESSURE: 115900 0 0 0 0 0 0 0 0 0 PRESSAVG: 115900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115900 0 0 0 0 0 0 0 0 0 ENERGY: 115900 208.4010 724.1480 299.2566 44.4453 -22805.4310 1597.5390 3.5658 0.0000 4393.0618 -15535.0136 316.6496 -15516.5389 -15515.2376 316.0733 PRESSURE: 115950 0 0 0 0 0 0 0 0 0 GPRESSURE: 115950 0 0 0 0 0 0 0 0 0 PRESSAVG: 115950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115950 0 0 0 0 0 0 0 0 0 ENERGY: 115950 255.6244 716.1938 298.2474 42.0048 -22769.7384 1593.4105 2.2768 0.0000 4329.3386 -15532.6421 312.0565 -15513.6958 -15514.5341 314.0582 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 TIMING: 116000 CPU: 16472.8, 0.142656/step Wall: 16490.8, 0.142641/step, 15.215 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 116000 241.5636 720.2645 301.4427 34.7894 -22787.4508 1584.9179 5.7118 0.0000 4364.5435 -15534.2174 314.5940 -15515.6941 -15514.8781 314.0989 PRESSURE: 116050 0 0 0 0 0 0 0 0 0 GPRESSURE: 116050 0 0 0 0 0 0 0 0 0 PRESSAVG: 116050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116050 0 0 0 0 0 0 0 0 0 ENERGY: 116050 225.8893 727.2975 288.3650 42.5553 -22888.6374 1674.6311 4.2305 0.0000 4392.6449 -15533.0238 316.6196 -15514.3481 -15514.7508 318.0388 PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 243.5943 698.6454 294.0590 42.2985 -22717.1660 1556.3639 3.4048 0.0000 4345.6889 -15533.1111 313.2350 -15514.5930 -15514.9329 315.4156 PRESSURE: 116150 0 0 0 0 0 0 0 0 0 GPRESSURE: 116150 0 0 0 0 0 0 0 0 0 PRESSAVG: 116150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116150 0 0 0 0 0 0 0 0 0 ENERGY: 116150 229.0876 709.2990 309.7320 39.5408 -22846.2629 1610.0720 2.4162 0.0000 4412.8094 -15533.3059 318.0730 -15514.5979 -15515.2692 314.5834 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 ENERGY: 116200 255.1753 696.0947 292.4211 36.6723 -22794.2531 1585.8052 3.2870 0.0000 4390.8490 -15533.9485 316.4901 -15515.5306 -15515.0939 314.9114 PRESSURE: 116250 0 0 0 0 0 0 0 0 0 GPRESSURE: 116250 0 0 0 0 0 0 0 0 0 PRESSAVG: 116250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116250 0 0 0 0 0 0 0 0 0 ENERGY: 116250 239.9133 722.2138 291.5933 40.0279 -22770.9096 1579.7674 7.7249 0.0000 4356.1061 -15533.5629 313.9859 -15515.2828 -15514.6705 314.6680 PRESSURE: 116300 0 0 0 0 0 0 0 0 0 GPRESSURE: 116300 0 0 0 0 0 0 0 0 0 PRESSAVG: 116300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116300 0 0 0 0 0 0 0 0 0 ENERGY: 116300 232.2026 699.4108 303.0544 44.6463 -22823.3780 1572.4596 3.8604 0.0000 4433.3852 -15534.3586 319.5561 -15516.0908 -15515.2183 314.5982 PRESSURE: 116350 0 0 0 0 0 0 0 0 0 GPRESSURE: 116350 0 0 0 0 0 0 0 0 0 PRESSAVG: 116350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116350 0 0 0 0 0 0 0 0 0 ENERGY: 116350 244.2778 693.3184 307.7664 41.1738 -22910.9562 1633.2171 2.1275 0.0000 4454.3290 -15534.7461 321.0657 -15516.6546 -15515.1100 318.6450 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 ENERGY: 116400 263.4984 752.4445 312.3867 45.7067 -22826.7285 1566.2926 1.5232 0.0000 4351.4875 -15533.3889 313.6530 -15514.8141 -15515.0142 315.0491 PRESSURE: 116450 0 0 0 0 0 0 0 0 0 GPRESSURE: 116450 0 0 0 0 0 0 0 0 0 PRESSAVG: 116450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116450 0 0 0 0 0 0 0 0 0 ENERGY: 116450 252.4077 733.3140 307.8559 47.5510 -22848.6548 1577.8781 6.5730 0.0000 4388.2815 -15534.7937 316.3050 -15516.5646 -15515.1337 314.9090 PRESSURE: 116500 0 0 0 0 0 0 0 0 0 GPRESSURE: 116500 0 0 0 0 0 0 0 0 0 PRESSAVG: 116500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116500 0 0 0 0 0 0 0 0 0 TIMING: 116500 CPU: 16543.8, 0.142024/step Wall: 16562.1, 0.142675/step, 15.1988 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 116500 224.3659 738.1605 314.7094 40.4411 -22789.0796 1630.9222 5.3809 0.0000 4302.3704 -15532.7293 310.1126 -15513.6330 -15515.2915 313.2743 PRESSURE: 116550 0 0 0 0 0 0 0 0 0 GPRESSURE: 116550 0 0 0 0 0 0 0 0 0 PRESSAVG: 116550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116550 0 0 0 0 0 0 0 0 0 ENERGY: 116550 244.3579 720.5278 300.4598 41.2862 -22756.2816 1593.9755 4.1396 0.0000 4319.9032 -15531.6315 311.3764 -15512.3864 -15514.8427 313.8070 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 ENERGY: 116600 251.4186 717.2058 308.3329 42.1925 -22914.2450 1652.9147 4.9765 0.0000 4402.8296 -15534.3743 317.3537 -15515.9695 -15515.2314 315.4250 PRESSURE: 116650 0 0 0 0 0 0 0 0 0 GPRESSURE: 116650 0 0 0 0 0 0 0 0 0 PRESSAVG: 116650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116650 0 0 0 0 0 0 0 0 0 ENERGY: 116650 246.1026 724.9896 297.5054 35.3793 -22826.4993 1620.5516 7.7168 0.0000 4361.6279 -15532.6261 314.3839 -15513.6924 -15514.8791 316.3757 PRESSURE: 116700 0 0 0 0 0 0 0 0 0 GPRESSURE: 116700 0 0 0 0 0 0 0 0 0 PRESSAVG: 116700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116700 0 0 0 0 0 0 0 0 0 ENERGY: 116700 233.2709 749.4165 300.2519 37.5831 -22846.6284 1612.1943 4.7979 0.0000 4375.6653 -15533.4484 315.3957 -15514.3635 -15515.2742 313.7736 PRESSURE: 116750 0 0 0 0 0 0 0 0 0 GPRESSURE: 116750 0 0 0 0 0 0 0 0 0 PRESSAVG: 116750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116750 0 0 0 0 0 0 0 0 0 ENERGY: 116750 249.6957 706.9266 298.0451 42.9040 -22873.5003 1625.9638 8.8245 0.0000 4406.5035 -15534.6372 317.6185 -15515.7566 -15515.5855 314.3274 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 ENERGY: 116800 239.8246 734.8835 291.0231 43.1849 -22818.8234 1630.7511 4.7361 0.0000 4341.6395 -15532.7805 312.9431 -15513.4140 -15514.5561 315.1154 PRESSURE: 116850 0 0 0 0 0 0 0 0 0 GPRESSURE: 116850 0 0 0 0 0 0 0 0 0 PRESSAVG: 116850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116850 0 0 0 0 0 0 0 0 0 ENERGY: 116850 228.7489 702.0361 290.5956 37.2098 -22882.5009 1718.2218 7.2254 0.0000 4362.6799 -15535.7834 314.4597 -15517.1693 -15515.4655 314.4231 PRESSURE: 116900 0 0 0 0 0 0 0 0 0 GPRESSURE: 116900 0 0 0 0 0 0 0 0 0 PRESSAVG: 116900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116900 0 0 0 0 0 0 0 0 0 ENERGY: 116900 248.3285 740.9144 299.1366 44.1648 -22884.9152 1687.5390 5.5225 0.0000 4325.6950 -15533.6145 311.7938 -15514.3031 -15514.9259 313.0101 PRESSURE: 116950 0 0 0 0 0 0 0 0 0 GPRESSURE: 116950 0 0 0 0 0 0 0 0 0 PRESSAVG: 116950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116950 0 0 0 0 0 0 0 0 0 ENERGY: 116950 258.3332 713.5972 313.0282 40.0916 -22767.4012 1568.8778 4.4735 0.0000 4336.8430 -15532.1568 312.5974 -15512.5038 -15514.4827 312.3118 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 16614.5, 0.141301/step Wall: 16632.8, 0.141294/step, 15.0321 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 117000 241.3099 719.4857 306.4638 37.5176 -22738.8455 1526.7538 5.9698 0.0000 4367.4753 -15533.8696 314.8053 -15514.9925 -15514.8554 313.2031 PRESSURE: 117050 0 0 0 0 0 0 0 0 0 GPRESSURE: 117050 0 0 0 0 0 0 0 0 0 PRESSAVG: 117050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117050 0 0 0 0 0 0 0 0 0 ENERGY: 117050 255.8482 770.5759 286.6682 40.0727 -22884.8329 1601.8089 4.3183 0.0000 4391.9700 -15533.5708 316.5709 -15514.3166 -15515.0435 315.9707 PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 251.4501 730.1366 295.4735 43.8062 -22871.3355 1670.6985 2.6899 0.0000 4343.5135 -15533.5672 313.0782 -15514.4703 -15514.8208 315.8988 PRESSURE: 117150 0 0 0 0 0 0 0 0 0 GPRESSURE: 117150 0 0 0 0 0 0 0 0 0 PRESSAVG: 117150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117150 0 0 0 0 0 0 0 0 0 ENERGY: 117150 239.0834 752.2023 297.7309 37.3713 -22872.3085 1662.2479 1.2793 0.0000 4350.9682 -15531.4253 313.6155 -15511.7907 -15514.5444 317.6541 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 ENERGY: 117200 259.3469 749.5152 294.3244 41.7085 -22861.9499 1596.1379 2.4122 0.0000 4385.2643 -15533.2404 316.0876 -15514.2402 -15515.4363 314.5264 PRESSURE: 117250 0 0 0 0 0 0 0 0 0 GPRESSURE: 117250 0 0 0 0 0 0 0 0 0 PRESSAVG: 117250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117250 0 0 0 0 0 0 0 0 0 ENERGY: 117250 238.3484 734.7186 297.5335 39.6856 -22821.8946 1604.8793 1.6339 0.0000 4371.8119 -15533.2833 315.1179 -15514.4577 -15514.9240 315.0921 PRESSURE: 117300 0 0 0 0 0 0 0 0 0 GPRESSURE: 117300 0 0 0 0 0 0 0 0 0 PRESSAVG: 117300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117300 0 0 0 0 0 0 0 0 0 ENERGY: 117300 243.1745 717.5295 305.8656 35.9888 -22864.7484 1630.6279 2.1082 0.0000 4394.9084 -15534.5457 316.7827 -15516.1654 -15514.8203 316.9062 PRESSURE: 117350 0 0 0 0 0 0 0 0 0 GPRESSURE: 117350 0 0 0 0 0 0 0 0 0 PRESSAVG: 117350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117350 0 0 0 0 0 0 0 0 0 ENERGY: 117350 235.4176 741.9334 298.3237 45.6357 -22895.4741 1670.3027 6.6403 0.0000 4364.0456 -15533.1751 314.5581 -15514.0556 -15515.5925 314.7872 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 ENERGY: 117400 254.6275 756.3464 295.7249 43.2750 -22822.4652 1569.1666 2.0649 0.0000 4368.0378 -15533.2221 314.8459 -15514.1119 -15515.1046 313.3945 PRESSURE: 117450 0 0 0 0 0 0 0 0 0 GPRESSURE: 117450 0 0 0 0 0 0 0 0 0 PRESSAVG: 117450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117450 0 0 0 0 0 0 0 0 0 ENERGY: 117450 238.6074 710.7389 299.0427 35.3695 -22816.0177 1604.9765 4.8168 0.0000 4387.6352 -15534.8306 316.2585 -15516.4657 -15515.0810 313.5691 PRESSURE: 117500 0 0 0 0 0 0 0 0 0 GPRESSURE: 117500 0 0 0 0 0 0 0 0 0 PRESSAVG: 117500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117500 0 0 0 0 0 0 0 0 0 TIMING: 117500 CPU: 16685.6, 0.142258/step Wall: 16703.9, 0.142239/step, 15.1129 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 117500 227.7125 736.9298 301.5300 46.3895 -22755.4332 1578.3435 4.1252 0.0000 4326.2833 -15534.1194 311.8362 -15515.6320 -15514.5346 315.7094 PRESSURE: 117550 0 0 0 0 0 0 0 0 0 GPRESSURE: 117550 0 0 0 0 0 0 0 0 0 PRESSAVG: 117550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117550 0 0 0 0 0 0 0 0 0 ENERGY: 117550 221.1871 703.4938 304.6071 38.4507 -22760.7604 1536.4501 3.3431 0.0000 4418.6598 -15534.5686 318.4947 -15516.0530 -15515.4342 313.8604 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 ENERGY: 117600 208.6988 705.2219 293.5431 44.5285 -22822.1247 1583.6313 1.9114 0.0000 4449.8829 -15534.7067 320.7452 -15516.2341 -15515.4306 315.6937 PRESSURE: 117650 0 0 0 0 0 0 0 0 0 GPRESSURE: 117650 0 0 0 0 0 0 0 0 0 PRESSAVG: 117650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117650 0 0 0 0 0 0 0 0 0 ENERGY: 117650 235.7701 734.1189 304.8534 42.4796 -22658.6267 1481.0163 4.8412 0.0000 4322.6676 -15532.8796 311.5756 -15513.9892 -15514.6934 315.7400 PRESSURE: 117700 0 0 0 0 0 0 0 0 0 GPRESSURE: 117700 0 0 0 0 0 0 0 0 0 PRESSAVG: 117700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117700 0 0 0 0 0 0 0 0 0 ENERGY: 117700 245.3641 713.0885 305.0085 33.4430 -22886.9154 1668.4504 5.0089 0.0000 4382.6349 -15533.9171 315.8980 -15515.4861 -15515.0378 317.3090 PRESSURE: 117750 0 0 0 0 0 0 0 0 0 GPRESSURE: 117750 0 0 0 0 0 0 0 0 0 PRESSAVG: 117750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117750 0 0 0 0 0 0 0 0 0 ENERGY: 117750 247.5572 710.3413 301.6245 46.1090 -22933.2124 1691.5723 2.7967 0.0000 4398.8195 -15534.3918 317.0646 -15515.8908 -15515.6973 315.2487 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 ENERGY: 117800 213.7247 725.3412 307.1605 41.8584 -22834.3644 1626.6457 6.1305 0.0000 4380.4656 -15533.0377 315.7417 -15514.3511 -15514.7996 317.1399 PRESSURE: 117850 0 0 0 0 0 0 0 0 0 GPRESSURE: 117850 0 0 0 0 0 0 0 0 0 PRESSAVG: 117850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117850 0 0 0 0 0 0 0 0 0 ENERGY: 117850 246.5104 740.3089 317.8174 42.1648 -22726.6828 1521.6381 3.6556 0.0000 4322.1079 -15532.4796 311.5353 -15513.6368 -15515.2557 315.4794 PRESSURE: 117900 0 0 0 0 0 0 0 0 0 GPRESSURE: 117900 0 0 0 0 0 0 0 0 0 PRESSAVG: 117900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117900 0 0 0 0 0 0 0 0 0 ENERGY: 117900 241.3721 720.5994 300.9385 39.8118 -22777.2417 1557.6861 3.6494 0.0000 4379.3115 -15533.8729 315.6585 -15515.2805 -15515.4242 313.5617 PRESSURE: 117950 0 0 0 0 0 0 0 0 0 GPRESSURE: 117950 0 0 0 0 0 0 0 0 0 PRESSAVG: 117950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117950 0 0 0 0 0 0 0 0 0 ENERGY: 117950 247.6774 700.0628 302.4439 42.1331 -22873.3237 1676.7019 5.7792 0.0000 4364.9422 -15533.5833 314.6228 -15514.8682 -15515.3734 314.9535 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 16756.6, 0.142006/step Wall: 16774.9, 0.141986/step, 15.0663 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 118000 252.5301 729.0362 311.2029 39.8887 -22973.5466 1678.8894 8.6729 0.0000 4418.9467 -15534.3797 318.5154 -15515.8441 -15515.1848 317.2160 PRESSURE: 118050 0 0 0 0 0 0 0 0 0 GPRESSURE: 118050 0 0 0 0 0 0 0 0 0 PRESSAVG: 118050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118050 0 0 0 0 0 0 0 0 0 ENERGY: 118050 242.3804 706.9637 312.8732 44.2608 -23021.0913 1705.9940 6.7246 0.0000 4466.4688 -15535.4259 321.9407 -15517.3051 -15515.1030 319.4381 PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 215.0019 738.5577 307.3070 43.1662 -22890.6013 1606.1553 3.5042 0.0000 4442.7265 -15534.1825 320.2294 -15515.6735 -15514.9825 320.7454 PRESSURE: 118150 0 0 0 0 0 0 0 0 0 GPRESSURE: 118150 0 0 0 0 0 0 0 0 0 PRESSAVG: 118150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118150 0 0 0 0 0 0 0 0 0 ENERGY: 118150 255.9374 679.6789 311.3844 35.4101 -22776.8774 1617.0535 4.9018 0.0000 4337.8215 -15534.6900 312.6679 -15516.6737 -15515.0249 315.9854 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 ENERGY: 118200 233.5291 695.1547 294.2569 44.2173 -22843.0599 1592.9358 3.9120 0.0000 4444.8635 -15534.1906 320.3835 -15515.8134 -15515.7277 313.9082 PRESSURE: 118250 0 0 0 0 0 0 0 0 0 GPRESSURE: 118250 0 0 0 0 0 0 0 0 0 PRESSAVG: 118250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118250 0 0 0 0 0 0 0 0 0 ENERGY: 118250 223.9867 719.8730 301.0260 40.0040 -22846.1341 1603.6153 4.6252 0.0000 4418.2289 -15534.7749 318.4636 -15516.7167 -15514.9553 317.4331 PRESSURE: 118300 0 0 0 0 0 0 0 0 0 GPRESSURE: 118300 0 0 0 0 0 0 0 0 0 PRESSAVG: 118300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118300 0 0 0 0 0 0 0 0 0 ENERGY: 118300 254.6828 718.4603 297.6521 41.5732 -22846.5308 1581.7642 2.7108 0.0000 4415.4650 -15534.2224 318.2644 -15516.0494 -15514.9594 315.0102 PRESSURE: 118350 0 0 0 0 0 0 0 0 0 GPRESSURE: 118350 0 0 0 0 0 0 0 0 0 PRESSAVG: 118350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118350 0 0 0 0 0 0 0 0 0 ENERGY: 118350 243.1393 729.8578 302.7109 41.3553 -22795.3172 1576.7197 6.1159 0.0000 4361.2652 -15534.1531 314.3577 -15515.8502 -15514.9460 315.1822 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 ENERGY: 118400 263.9414 692.3067 300.0692 44.5298 -22820.4832 1553.5388 4.8895 0.0000 4427.0346 -15534.1733 319.0984 -15515.6927 -15515.4790 316.0065 PRESSURE: 118450 0 0 0 0 0 0 0 0 0 GPRESSURE: 118450 0 0 0 0 0 0 0 0 0 PRESSAVG: 118450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118450 0 0 0 0 0 0 0 0 0 ENERGY: 118450 245.6467 740.2997 312.5423 46.6778 -22906.6854 1623.8039 2.7266 0.0000 4402.6287 -15532.3596 317.3392 -15513.4090 -15515.2271 315.8847 PRESSURE: 118500 0 0 0 0 0 0 0 0 0 GPRESSURE: 118500 0 0 0 0 0 0 0 0 0 PRESSAVG: 118500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118500 0 0 0 0 0 0 0 0 0 TIMING: 118500 CPU: 16827.6, 0.142076/step Wall: 16846.3, 0.14272/step, 15.1243 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 118500 242.7404 693.5727 298.9619 45.5160 -22756.6008 1588.1865 1.0515 0.0000 4353.5559 -15533.0159 313.8020 -15514.4425 -15515.1284 316.3616 PRESSURE: 118550 0 0 0 0 0 0 0 0 0 GPRESSURE: 118550 0 0 0 0 0 0 0 0 0 PRESSAVG: 118550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118550 0 0 0 0 0 0 0 0 0 ENERGY: 118550 229.6623 716.5802 299.6626 36.1505 -22755.6649 1571.5536 8.5218 0.0000 4360.2683 -15533.2656 314.2859 -15514.8485 -15514.6448 317.2669 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 ENERGY: 118600 228.4866 713.2513 310.4583 41.1828 -22831.8300 1660.4118 7.7734 0.0000 4337.1161 -15533.1497 312.6171 -15514.6898 -15515.4084 315.9541 PRESSURE: 118650 0 0 0 0 0 0 0 0 0 GPRESSURE: 118650 0 0 0 0 0 0 0 0 0 PRESSAVG: 118650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118650 0 0 0 0 0 0 0 0 0 ENERGY: 118650 232.9684 681.9082 289.8959 44.2699 -22797.5937 1626.4535 2.5748 0.0000 4385.7671 -15533.7558 316.1238 -15515.5716 -15515.2774 315.0986 PRESSURE: 118700 0 0 0 0 0 0 0 0 0 GPRESSURE: 118700 0 0 0 0 0 0 0 0 0 PRESSAVG: 118700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118700 0 0 0 0 0 0 0 0 0 ENERGY: 118700 217.5822 721.2821 292.3550 41.9096 -22799.3327 1635.9959 3.9661 0.0000 4351.9347 -15534.3071 313.6852 -15516.2193 -15515.4112 312.3428 PRESSURE: 118750 0 0 0 0 0 0 0 0 0 GPRESSURE: 118750 0 0 0 0 0 0 0 0 0 PRESSAVG: 118750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118750 0 0 0 0 0 0 0 0 0 ENERGY: 118750 228.9840 705.6563 316.9420 52.7324 -22805.4655 1612.3606 4.4082 0.0000 4350.6358 -15533.7461 313.5916 -15515.3869 -15515.2831 315.2052 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 ENERGY: 118800 266.3921 701.6568 307.4740 40.6309 -22775.5293 1580.9796 4.2203 0.0000 4341.5618 -15532.6138 312.9375 -15514.1219 -15514.9562 312.9244 PRESSURE: 118850 0 0 0 0 0 0 0 0 0 GPRESSURE: 118850 0 0 0 0 0 0 0 0 0 PRESSAVG: 118850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118850 0 0 0 0 0 0 0 0 0 ENERGY: 118850 253.4427 697.7018 313.2184 39.0298 -22772.4790 1617.8342 3.6276 0.0000 4314.0325 -15533.5921 310.9532 -15515.1811 -15515.2795 314.6336 PRESSURE: 118900 0 0 0 0 0 0 0 0 0 GPRESSURE: 118900 0 0 0 0 0 0 0 0 0 PRESSAVG: 118900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118900 0 0 0 0 0 0 0 0 0 ENERGY: 118900 250.8656 695.6380 312.2290 48.8919 -22694.8967 1533.4519 6.4007 0.0000 4313.9797 -15533.4399 310.9494 -15514.9714 -15515.2993 313.8123 PRESSURE: 118950 0 0 0 0 0 0 0 0 0 GPRESSURE: 118950 0 0 0 0 0 0 0 0 0 PRESSAVG: 118950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118950 0 0 0 0 0 0 0 0 0 ENERGY: 118950 247.6308 740.4105 308.3967 51.2184 -22677.6224 1477.5050 4.3130 0.0000 4316.4321 -15531.7159 311.1262 -15512.9321 -15514.6805 314.2512 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 TIMING: 119000 CPU: 16898.8, 0.142388/step Wall: 16917.4, 0.142367/step, 15.0672 hours remaining, 23304 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 119000 250.4980 670.2662 299.0883 37.1431 -22638.1163 1535.8563 2.1008 0.0000 4308.8229 -15534.3406 310.5777 -15516.3622 -15515.1797 311.5246 PRESSURE: 119050 0 0 0 0 0 0 0 0 0 GPRESSURE: 119050 0 0 0 0 0 0 0 0 0 PRESSAVG: 119050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119050 0 0 0 0 0 0 0 0 0 ENERGY: 119050 232.9664 699.0171 304.9826 43.8556 -22745.5286 1564.6637 2.9025 0.0000 4361.8232 -15535.3176 314.3980 -15517.6612 -15515.2610 312.0230 PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 238.6720 703.6626 305.7752 49.9589 -22744.3219 1550.2404 2.4409 0.0000 4361.0414 -15532.5305 314.3416 -15513.9257 -15515.5741 315.2611 PRESSURE: 119150 0 0 0 0 0 0 0 0 0 GPRESSURE: 119150 0 0 0 0 0 0 0 0 0 PRESSAVG: 119150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119150 0 0 0 0 0 0 0 0 0 ENERGY: 119150 230.4939 723.7486 310.6363 46.0341 -22906.8637 1652.2177 2.3013 0.0000 4408.5655 -15532.8663 317.7671 -15514.1324 -15515.1852 314.7082 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 ENERGY: 119200 234.3749 699.7089 305.7879 33.5864 -22955.7934 1669.8575 1.5415 0.0000 4475.7463 -15535.1900 322.6095 -15517.3135 -15515.1373 318.6538 PRESSURE: 119250 0 0 0 0 0 0 0 0 0 GPRESSURE: 119250 0 0 0 0 0 0 0 0 0 PRESSAVG: 119250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119250 0 0 0 0 0 0 0 0 0 ENERGY: 119250 218.9336 724.1414 302.6922 48.7211 -22858.6566 1664.4967 3.6623 0.0000 4363.0207 -15532.9885 314.4843 -15514.7153 -15514.8837 316.4840 PRESSURE: 119300 0 0 0 0 0 0 0 0 0 GPRESSURE: 119300 0 0 0 0 0 0 0 0 0 PRESSAVG: 119300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119300 0 0 0 0 0 0 0 0 0 ENERGY: 119300 228.7699 736.4831 311.4064 40.7003 -22738.9724 1547.4481 3.1931 0.0000 4338.6544 -15532.3170 312.7280 -15513.8956 -15515.2111 314.2602 PRESSURE: 119350 0 0 0 0 0 0 0 0 0 GPRESSURE: 119350 0 0 0 0 0 0 0 0 0 PRESSAVG: 119350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119350 0 0 0 0 0 0 0 0 0 ENERGY: 119350 233.6284 718.2844 314.5005 41.2394 -22742.4858 1543.1668 2.1906 0.0000 4355.9978 -15533.4780 313.9781 -15515.5204 -15514.8588 313.8806 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 ENERGY: 119400 232.2279 715.5924 306.8350 38.9158 -22791.5346 1612.4941 7.1671 0.0000 4345.3495 -15532.9527 313.2105 -15514.5613 -15515.3912 316.5914 PRESSURE: 119450 0 0 0 0 0 0 0 0 0 GPRESSURE: 119450 0 0 0 0 0 0 0 0 0 PRESSAVG: 119450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119450 0 0 0 0 0 0 0 0 0 ENERGY: 119450 244.2338 723.7692 298.7653 45.8044 -22858.6752 1614.7125 7.0677 0.0000 4390.3051 -15534.0171 316.4509 -15515.7397 -15515.5100 313.5660 PRESSURE: 119500 0 0 0 0 0 0 0 0 0 GPRESSURE: 119500 0 0 0 0 0 0 0 0 0 PRESSAVG: 119500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119500 0 0 0 0 0 0 0 0 0 TIMING: 119500 CPU: 16970.1, 0.142418/step Wall: 16988.6, 0.142398/step, 15.0506 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 119500 243.5814 716.5958 290.9358 38.8537 -22778.6239 1557.5706 3.0387 0.0000 4395.4558 -15532.5922 316.8222 -15513.8543 -15515.2802 316.4771 PRESSURE: 119550 0 0 0 0 0 0 0 0 0 GPRESSURE: 119550 0 0 0 0 0 0 0 0 0 PRESSAVG: 119550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119550 0 0 0 0 0 0 0 0 0 ENERGY: 119550 230.5341 692.9514 308.4635 40.0504 -22725.6265 1598.9236 8.2613 0.0000 4313.0325 -15533.4098 310.8811 -15514.9180 -15515.0055 313.3314 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 ENERGY: 119600 223.5389 721.0433 305.9411 43.6198 -22775.8902 1553.4055 2.8649 0.0000 4392.2782 -15533.1985 316.5931 -15514.8229 -15514.7506 316.4364 PRESSURE: 119650 0 0 0 0 0 0 0 0 0 GPRESSURE: 119650 0 0 0 0 0 0 0 0 0 PRESSAVG: 119650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119650 0 0 0 0 0 0 0 0 0 ENERGY: 119650 226.8424 687.1265 310.5660 39.0354 -22696.1412 1581.6653 4.3762 0.0000 4312.5432 -15533.9863 310.8459 -15515.8304 -15514.7960 316.3601 PRESSURE: 119700 0 0 0 0 0 0 0 0 0 GPRESSURE: 119700 0 0 0 0 0 0 0 0 0 PRESSAVG: 119700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119700 0 0 0 0 0 0 0 0 0 ENERGY: 119700 227.2269 679.0330 319.4018 41.8703 -22833.2066 1583.8816 4.7424 0.0000 4443.4923 -15533.5583 320.2846 -15515.1935 -15515.0207 315.1309 PRESSURE: 119750 0 0 0 0 0 0 0 0 0 GPRESSURE: 119750 0 0 0 0 0 0 0 0 0 PRESSAVG: 119750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119750 0 0 0 0 0 0 0 0 0 ENERGY: 119750 237.9325 707.8007 285.4474 47.4908 -22831.8594 1688.0861 6.2496 0.0000 4325.4067 -15533.4457 311.7731 -15515.0453 -15514.8803 316.1640 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 ENERGY: 119800 225.2038 713.6776 305.6169 47.7171 -22771.3816 1641.5804 2.4151 0.0000 4303.3793 -15531.7913 310.1853 -15512.7431 -15514.9496 314.6761 PRESSURE: 119850 0 0 0 0 0 0 0 0 0 GPRESSURE: 119850 0 0 0 0 0 0 0 0 0 PRESSAVG: 119850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119850 0 0 0 0 0 0 0 0 0 ENERGY: 119850 220.4367 704.5453 333.0801 33.5898 -22806.4819 1564.6282 7.1127 0.0000 4409.2132 -15533.8760 317.8138 -15515.7264 -15514.6751 316.3485 PRESSURE: 119900 0 0 0 0 0 0 0 0 0 GPRESSURE: 119900 0 0 0 0 0 0 0 0 0 PRESSAVG: 119900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119900 0 0 0 0 0 0 0 0 0 ENERGY: 119900 229.2673 729.6650 295.1394 44.8422 -22762.5513 1574.2442 9.0156 0.0000 4347.7757 -15532.6020 313.3854 -15514.4460 -15514.6365 315.6511 PRESSURE: 119950 0 0 0 0 0 0 0 0 0 GPRESSURE: 119950 0 0 0 0 0 0 0 0 0 PRESSAVG: 119950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119950 0 0 0 0 0 0 0 0 0 ENERGY: 119950 206.8050 720.9387 313.2875 46.9423 -22754.2912 1581.9416 5.0443 0.0000 4345.3748 -15533.9570 313.2124 -15516.2556 -15515.0741 313.3583 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 17041.2, 0.14238/step Wall: 17059.8, 0.14236/step, 15.0269 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 120000 242.0975 678.0030 305.6540 42.9015 -22721.1162 1551.2778 1.8902 0.0000 4365.1464 -15534.1458 314.6375 -15516.5286 -15514.9881 311.7205 PRESSURE: 120050 0 0 0 0 0 0 0 0 0 GPRESSURE: 120050 0 0 0 0 0 0 0 0 0 PRESSAVG: 120050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120050 0 0 0 0 0 0 0 0 0 ENERGY: 120050 235.3948 684.9670 311.8842 36.2313 -22756.9200 1568.8347 3.2795 0.0000 4383.9754 -15532.3530 315.9947 -15514.2194 -15515.1201 314.4017 PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 221.3196 700.4379 298.7221 40.0385 -22738.4230 1622.0593 3.6234 0.0000 4319.1394 -15533.0827 311.3213 -15515.0524 -15515.5879 311.7436 PRESSURE: 120150 0 0 0 0 0 0 0 0 0 GPRESSURE: 120150 0 0 0 0 0 0 0 0 0 PRESSAVG: 120150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120150 0 0 0 0 0 0 0 0 0 ENERGY: 120150 232.7470 700.9269 317.7184 52.7272 -22764.2983 1584.5910 4.1995 0.0000 4338.0209 -15533.3673 312.6823 -15515.3875 -15515.0713 312.2341 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 ENERGY: 120200 236.2912 695.6714 310.2593 49.4169 -22636.9356 1461.8475 2.3517 0.0000 4348.3388 -15532.7587 313.4260 -15514.4283 -15514.9812 311.3733 PRESSURE: 120250 0 0 0 0 0 0 0 0 0 GPRESSURE: 120250 0 0 0 0 0 0 0 0 0 PRESSAVG: 120250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120250 0 0 0 0 0 0 0 0 0 ENERGY: 120250 237.4049 697.2889 308.1913 45.5416 -22875.2984 1734.8778 1.5438 0.0000 4319.2676 -15531.1825 311.3306 -15512.2253 -15514.9465 313.9269 PRESSURE: 120300 0 0 0 0 0 0 0 0 0 GPRESSURE: 120300 0 0 0 0 0 0 0 0 0 PRESSAVG: 120300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120300 0 0 0 0 0 0 0 0 0 ENERGY: 120300 236.8012 683.7828 316.9600 43.2786 -22764.5422 1602.6680 2.4627 0.0000 4345.8078 -15532.7810 313.2436 -15514.5358 -15515.0318 315.4280 PRESSURE: 120350 0 0 0 0 0 0 0 0 0 GPRESSURE: 120350 0 0 0 0 0 0 0 0 0 PRESSAVG: 120350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120350 0 0 0 0 0 0 0 0 0 ENERGY: 120350 228.4014 711.1030 307.5235 40.1649 -22768.1872 1559.0041 5.2449 0.0000 4382.6874 -15534.0581 315.9018 -15516.1118 -15515.2334 311.9106 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 ENERGY: 120400 253.7343 687.7470 314.1797 40.6147 -22710.7443 1525.2152 4.5862 0.0000 4352.3796 -15532.2877 313.7173 -15513.6479 -15515.1886 315.2616 PRESSURE: 120450 0 0 0 0 0 0 0 0 0 GPRESSURE: 120450 0 0 0 0 0 0 0 0 0 PRESSAVG: 120450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120450 0 0 0 0 0 0 0 0 0 ENERGY: 120450 219.7608 696.9083 321.4968 41.7265 -22782.9409 1585.6519 7.8779 0.0000 4376.2792 -15533.2394 315.4399 -15514.9485 -15514.7704 316.0538 PRESSURE: 120500 0 0 0 0 0 0 0 0 0 GPRESSURE: 120500 0 0 0 0 0 0 0 0 0 PRESSAVG: 120500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120500 0 0 0 0 0 0 0 0 0 TIMING: 120500 CPU: 17112.3, 0.142186/step Wall: 17131.2, 0.142848/step, 15.0585 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 120500 234.5884 670.8806 313.5804 41.0365 -22797.3769 1674.8821 3.5560 0.0000 4325.7726 -15533.0803 311.7994 -15514.9368 -15514.6693 313.9477 PRESSURE: 120550 0 0 0 0 0 0 0 0 0 GPRESSURE: 120550 0 0 0 0 0 0 0 0 0 PRESSAVG: 120550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120550 0 0 0 0 0 0 0 0 0 ENERGY: 120550 226.6742 668.3418 316.9572 36.2940 -22680.3800 1529.7148 5.1948 0.0000 4362.3840 -15534.8191 314.4384 -15517.3356 -15515.1431 312.4938 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 ENERGY: 120600 232.5154 734.4849 313.1288 40.8794 -22758.2898 1558.8233 5.8375 0.0000 4340.1270 -15532.4934 312.8341 -15514.1158 -15515.2122 311.9490 PRESSURE: 120650 0 0 0 0 0 0 0 0 0 GPRESSURE: 120650 0 0 0 0 0 0 0 0 0 PRESSAVG: 120650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120650 0 0 0 0 0 0 0 0 0 ENERGY: 120650 238.1912 668.6327 314.5987 39.0140 -22717.1573 1578.5169 4.0817 0.0000 4340.2990 -15533.8231 312.8465 -15515.9611 -15515.1351 311.5221 PRESSURE: 120700 0 0 0 0 0 0 0 0 0 GPRESSURE: 120700 0 0 0 0 0 0 0 0 0 PRESSAVG: 120700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120700 0 0 0 0 0 0 0 0 0 ENERGY: 120700 213.3464 735.8145 311.0682 51.9994 -22855.0413 1629.3289 4.2992 0.0000 4375.9711 -15533.2137 315.4177 -15515.2831 -15514.7712 314.4885 PRESSURE: 120750 0 0 0 0 0 0 0 0 0 GPRESSURE: 120750 0 0 0 0 0 0 0 0 0 PRESSAVG: 120750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120750 0 0 0 0 0 0 0 0 0 ENERGY: 120750 242.9761 665.4470 315.0508 39.2990 -22821.6455 1566.4601 2.8467 0.0000 4453.9396 -15535.6261 321.0377 -15518.4414 -15514.9406 317.5275 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 ENERGY: 120800 256.3268 706.8273 295.1014 39.0170 -22797.3685 1566.3171 3.6850 0.0000 4397.5789 -15532.5150 316.9752 -15514.2288 -15515.2811 315.0745 PRESSURE: 120850 0 0 0 0 0 0 0 0 0 GPRESSURE: 120850 0 0 0 0 0 0 0 0 0 PRESSAVG: 120850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120850 0 0 0 0 0 0 0 0 0 ENERGY: 120850 241.5246 693.7117 292.9927 47.7168 -22827.0211 1697.1435 1.9958 0.0000 4319.3356 -15532.6004 311.3355 -15514.4609 -15514.9340 313.8653 PRESSURE: 120900 0 0 0 0 0 0 0 0 0 GPRESSURE: 120900 0 0 0 0 0 0 0 0 0 PRESSAVG: 120900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120900 0 0 0 0 0 0 0 0 0 ENERGY: 120900 230.6365 693.7930 308.2206 42.9270 -22806.9729 1579.7128 2.1051 0.0000 4415.2137 -15534.3642 318.2463 -15516.5789 -15514.8480 316.2209 PRESSURE: 120950 0 0 0 0 0 0 0 0 0 GPRESSURE: 120950 0 0 0 0 0 0 0 0 0 PRESSAVG: 120950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120950 0 0 0 0 0 0 0 0 0 ENERGY: 120950 234.9012 698.6138 328.0870 48.5788 -22744.6474 1563.5219 2.0955 0.0000 4336.3229 -15532.5266 312.5599 -15514.2304 -15514.7188 314.1154 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 17183.4, 0.142204/step Wall: 17202.3, 0.142198/step, 14.9703 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 121000 228.9180 700.4804 294.8616 39.3397 -22864.4937 1679.2257 2.3451 0.0000 4385.4673 -15533.8558 316.1022 -15516.0442 -15515.0778 316.5767 PRESSURE: 121050 0 0 0 0 0 0 0 0 0 GPRESSURE: 121050 0 0 0 0 0 0 0 0 0 PRESSAVG: 121050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121050 0 0 0 0 0 0 0 0 0 ENERGY: 121050 231.1389 711.0679 302.3457 45.7256 -22860.1687 1629.0162 2.8745 0.0000 4403.5784 -15534.4214 317.4076 -15516.4796 -15515.4743 316.7050 PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 223.0846 679.3025 303.5298 48.4239 -22777.9104 1667.9623 9.4232 0.0000 4312.6949 -15533.4890 310.8568 -15515.4006 -15514.9861 313.9200 PRESSURE: 121150 0 0 0 0 0 0 0 0 0 GPRESSURE: 121150 0 0 0 0 0 0 0 0 0 PRESSAVG: 121150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121150 0 0 0 0 0 0 0 0 0 ENERGY: 121150 239.9305 694.4137 309.1784 41.0406 -22812.4464 1617.1960 7.0153 0.0000 4370.0408 -15533.6312 314.9903 -15515.6073 -15515.0686 313.3977 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 ENERGY: 121200 245.8680 694.8030 314.5741 47.0108 -22737.4008 1516.2836 4.9158 0.0000 4380.9406 -15533.0048 315.7759 -15514.8861 -15515.0086 313.3605 PRESSURE: 121250 0 0 0 0 0 0 0 0 0 GPRESSURE: 121250 0 0 0 0 0 0 0 0 0 PRESSAVG: 121250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121250 0 0 0 0 0 0 0 0 0 ENERGY: 121250 264.0464 692.8290 325.2309 39.2851 -22715.0087 1534.1971 3.4005 0.0000 4324.0327 -15531.9870 311.6740 -15513.4847 -15515.1148 314.9595 PRESSURE: 121300 0 0 0 0 0 0 0 0 0 GPRESSURE: 121300 0 0 0 0 0 0 0 0 0 PRESSAVG: 121300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121300 0 0 0 0 0 0 0 0 0 ENERGY: 121300 249.6237 709.1070 319.1350 40.8306 -22815.2757 1628.5087 1.6432 0.0000 4333.8306 -15532.5971 312.3803 -15514.3121 -15514.9878 315.4826 PRESSURE: 121350 0 0 0 0 0 0 0 0 0 GPRESSURE: 121350 0 0 0 0 0 0 0 0 0 PRESSAVG: 121350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121350 0 0 0 0 0 0 0 0 0 ENERGY: 121350 247.8103 706.3765 327.2122 41.8830 -22842.7440 1640.8613 3.2483 0.0000 4342.4668 -15532.8856 313.0027 -15514.5579 -15515.4314 316.0892 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 ENERGY: 121400 240.2628 704.8571 296.7805 35.8072 -22881.2260 1638.9777 10.0039 0.0000 4420.0101 -15534.5266 318.5920 -15516.8327 -15515.1595 313.2106 PRESSURE: 121450 0 0 0 0 0 0 0 0 0 GPRESSURE: 121450 0 0 0 0 0 0 0 0 0 PRESSAVG: 121450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121450 0 0 0 0 0 0 0 0 0 ENERGY: 121450 255.5959 706.9619 322.2805 46.3481 -22866.5319 1629.9802 5.3961 0.0000 4367.2543 -15532.7149 314.7894 -15514.3263 -15514.8634 314.7344 PRESSURE: 121500 0 0 0 0 0 0 0 0 0 GPRESSURE: 121500 0 0 0 0 0 0 0 0 0 PRESSAVG: 121500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121500 0 0 0 0 0 0 0 0 0 TIMING: 121500 CPU: 17254.6, 0.142362/step Wall: 17273.5, 0.142341/step, 14.9656 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 121500 226.6351 708.6307 288.4547 45.1286 -22790.1300 1633.1527 3.8220 0.0000 4350.1893 -15534.1170 313.5594 -15516.1599 -15514.7712 315.5768 PRESSURE: 121550 0 0 0 0 0 0 0 0 0 GPRESSURE: 121550 0 0 0 0 0 0 0 0 0 PRESSAVG: 121550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121550 0 0 0 0 0 0 0 0 0 ENERGY: 121550 226.1395 727.5498 314.6695 43.2509 -22730.0047 1555.7985 4.1144 0.0000 4324.7728 -15533.7093 311.7274 -15515.5746 -15515.2441 312.6068 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 ENERGY: 121600 244.8487 709.8689 314.1946 42.8898 -22742.3630 1587.8066 6.2248 0.0000 4303.9470 -15532.5826 310.2263 -15513.9380 -15515.3223 313.3465 PRESSURE: 121650 0 0 0 0 0 0 0 0 0 GPRESSURE: 121650 0 0 0 0 0 0 0 0 0 PRESSAVG: 121650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121650 0 0 0 0 0 0 0 0 0 ENERGY: 121650 231.7798 693.4461 299.9297 40.2039 -22728.7408 1525.1738 5.9562 0.0000 4396.9487 -15535.3025 316.9298 -15517.7455 -15515.3362 312.5204 PRESSURE: 121700 0 0 0 0 0 0 0 0 0 GPRESSURE: 121700 0 0 0 0 0 0 0 0 0 PRESSAVG: 121700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121700 0 0 0 0 0 0 0 0 0 ENERGY: 121700 222.7280 693.0295 313.6113 41.8205 -22861.4076 1704.5999 3.9525 0.0000 4347.5067 -15534.1593 313.3660 -15515.8894 -15515.6524 313.6343 PRESSURE: 121750 0 0 0 0 0 0 0 0 0 GPRESSURE: 121750 0 0 0 0 0 0 0 0 0 PRESSAVG: 121750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121750 0 0 0 0 0 0 0 0 0 ENERGY: 121750 233.4151 722.7854 299.9018 38.6693 -22787.0015 1601.4544 2.1536 0.0000 4355.4395 -15533.1824 313.9378 -15514.9051 -15515.0802 312.5758 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 ENERGY: 121800 229.5483 710.4412 302.4753 46.5495 -22784.2482 1616.9143 0.6196 0.0000 4344.1521 -15533.5479 313.1242 -15515.2242 -15515.1566 314.2326 PRESSURE: 121850 0 0 0 0 0 0 0 0 0 GPRESSURE: 121850 0 0 0 0 0 0 0 0 0 PRESSAVG: 121850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121850 0 0 0 0 0 0 0 0 0 ENERGY: 121850 238.4469 702.9291 301.0997 45.1487 -22757.1794 1629.4390 5.9319 0.0000 4300.7050 -15533.4791 309.9926 -15515.0662 -15515.3279 312.3184 PRESSURE: 121900 0 0 0 0 0 0 0 0 0 GPRESSURE: 121900 0 0 0 0 0 0 0 0 0 PRESSAVG: 121900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121900 0 0 0 0 0 0 0 0 0 ENERGY: 121900 245.9664 696.8340 291.0817 45.9517 -22788.9518 1570.6848 6.1852 0.0000 4397.7735 -15534.4745 316.9892 -15516.1509 -15515.8936 312.4352 PRESSURE: 121950 0 0 0 0 0 0 0 0 0 GPRESSURE: 121950 0 0 0 0 0 0 0 0 0 PRESSAVG: 121950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121950 0 0 0 0 0 0 0 0 0 ENERGY: 121950 240.8539 736.0972 312.1470 40.1058 -22798.3349 1570.7092 3.4000 0.0000 4361.7358 -15533.2860 314.3916 -15514.7679 -15515.2077 312.9061 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 TIMING: 122000 CPU: 17325.4, 0.141512/step Wall: 17344.3, 0.141494/step, 14.8568 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 122000 223.9300 687.2938 312.5272 43.9427 -22802.3880 1628.1096 3.6093 0.0000 4368.2300 -15534.7454 314.8597 -15516.7268 -15515.3105 313.1516 PRESSURE: 122050 0 0 0 0 0 0 0 0 0 GPRESSURE: 122050 0 0 0 0 0 0 0 0 0 PRESSAVG: 122050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122050 0 0 0 0 0 0 0 0 0 ENERGY: 122050 249.7777 706.8225 307.9648 35.9422 -22737.5019 1549.6967 7.9928 0.0000 4345.3674 -15533.9378 313.2118 -15515.6950 -15515.0451 313.6580 PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 233.7908 687.0426 315.4756 40.3595 -22759.1851 1574.5629 7.6478 0.0000 4366.4899 -15533.8159 314.7343 -15515.6563 -15515.2685 312.4198 PRESSURE: 122150 0 0 0 0 0 0 0 0 0 GPRESSURE: 122150 0 0 0 0 0 0 0 0 0 PRESSAVG: 122150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122150 0 0 0 0 0 0 0 0 0 ENERGY: 122150 231.7146 676.3175 318.3030 48.3210 -22781.7204 1592.1113 3.8095 0.0000 4377.3781 -15533.7656 315.5191 -15515.2325 -15515.2937 315.6466 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 ENERGY: 122200 248.8490 725.9809 308.2058 47.9621 -22872.6110 1620.6181 3.4391 0.0000 4383.5094 -15534.0467 315.9611 -15515.5150 -15515.0562 315.4374 PRESSURE: 122250 0 0 0 0 0 0 0 0 0 GPRESSURE: 122250 0 0 0 0 0 0 0 0 0 PRESSAVG: 122250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122250 0 0 0 0 0 0 0 0 0 ENERGY: 122250 241.6891 701.7552 303.2475 42.9328 -22821.3341 1592.0834 3.5515 0.0000 4400.7803 -15535.2941 317.2060 -15517.4852 -15515.0916 315.6730 PRESSURE: 122300 0 0 0 0 0 0 0 0 0 GPRESSURE: 122300 0 0 0 0 0 0 0 0 0 PRESSAVG: 122300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122300 0 0 0 0 0 0 0 0 0 ENERGY: 122300 235.7562 727.3892 296.0314 40.8496 -22830.6512 1591.1481 2.4630 0.0000 4402.7366 -15534.2772 317.3470 -15516.1156 -15514.9985 316.2457 PRESSURE: 122350 0 0 0 0 0 0 0 0 0 GPRESSURE: 122350 0 0 0 0 0 0 0 0 0 PRESSAVG: 122350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122350 0 0 0 0 0 0 0 0 0 ENERGY: 122350 249.2735 715.5362 320.3422 47.4949 -22743.3094 1513.5549 2.7193 0.0000 4361.5454 -15532.8430 314.3779 -15514.2706 -15515.1918 316.1107 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 ENERGY: 122400 252.4154 703.1214 300.0428 35.5634 -22859.8452 1592.7907 6.1265 0.0000 4434.6132 -15535.1717 319.6446 -15517.1016 -15515.6418 317.0410 PRESSURE: 122450 0 0 0 0 0 0 0 0 0 GPRESSURE: 122450 0 0 0 0 0 0 0 0 0 PRESSAVG: 122450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122450 0 0 0 0 0 0 0 0 0 ENERGY: 122450 230.7732 736.0345 333.5589 54.7667 -22820.3146 1630.0640 3.1996 0.0000 4298.8878 -15533.0299 309.8616 -15514.1106 -15515.3003 315.4108 PRESSURE: 122500 0 0 0 0 0 0 0 0 0 GPRESSURE: 122500 0 0 0 0 0 0 0 0 0 PRESSAVG: 122500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122500 0 0 0 0 0 0 0 0 0 TIMING: 122500 CPU: 17396.5, 0.142286/step Wall: 17415.7, 0.14293/step, 14.9878 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 122500 255.2934 704.5976 316.9236 42.1304 -22692.2502 1476.5952 1.3069 0.0000 4361.9335 -15533.4697 314.4059 -15514.7335 -15515.0547 313.8351 PRESSURE: 122550 0 0 0 0 0 0 0 0 0 GPRESSURE: 122550 0 0 0 0 0 0 0 0 0 PRESSAVG: 122550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122550 0 0 0 0 0 0 0 0 0 ENERGY: 122550 242.4371 725.9368 304.5839 40.5159 -22916.9118 1609.3121 1.5611 0.0000 4457.7565 -15534.8084 321.3128 -15516.0244 -15515.7639 315.9096 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 ENERGY: 122600 226.8041 741.1532 313.6660 51.6557 -22850.2868 1618.9714 1.4531 0.0000 4362.3855 -15534.1979 314.4385 -15515.3473 -15515.1204 314.3363 PRESSURE: 122650 0 0 0 0 0 0 0 0 0 GPRESSURE: 122650 0 0 0 0 0 0 0 0 0 PRESSAVG: 122650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122650 0 0 0 0 0 0 0 0 0 ENERGY: 122650 261.1788 747.6470 320.6338 42.4649 -22774.0916 1577.1749 2.1821 0.0000 4290.8885 -15531.9214 309.2850 -15512.2426 -15514.8716 317.1679 PRESSURE: 122700 0 0 0 0 0 0 0 0 0 GPRESSURE: 122700 0 0 0 0 0 0 0 0 0 PRESSAVG: 122700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122700 0 0 0 0 0 0 0 0 0 ENERGY: 122700 226.8690 727.6093 302.1487 38.3960 -22716.6101 1501.9536 5.4519 0.0000 4378.8324 -15535.3493 315.6240 -15516.8564 -15515.1828 314.9417 PRESSURE: 122750 0 0 0 0 0 0 0 0 0 GPRESSURE: 122750 0 0 0 0 0 0 0 0 0 PRESSAVG: 122750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122750 0 0 0 0 0 0 0 0 0 ENERGY: 122750 259.5761 764.0498 306.5573 37.0026 -22889.0606 1610.3995 7.7410 0.0000 4371.7935 -15531.9408 315.1166 -15512.3819 -15515.0944 315.8118 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 ENERGY: 122800 241.1787 689.5003 321.0970 40.9789 -22772.2118 1514.1881 5.4198 0.0000 4424.8924 -15534.9567 318.9439 -15516.4855 -15514.9664 315.6876 PRESSURE: 122850 0 0 0 0 0 0 0 0 0 GPRESSURE: 122850 0 0 0 0 0 0 0 0 0 PRESSAVG: 122850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122850 0 0 0 0 0 0 0 0 0 ENERGY: 122850 225.1601 756.7389 310.0867 37.7532 -22845.7349 1586.6653 4.6454 0.0000 4389.7444 -15534.9409 316.4105 -15516.4149 -15515.1343 316.2622 PRESSURE: 122900 0 0 0 0 0 0 0 0 0 GPRESSURE: 122900 0 0 0 0 0 0 0 0 0 PRESSAVG: 122900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122900 0 0 0 0 0 0 0 0 0 ENERGY: 122900 236.6868 757.0285 296.7155 43.8751 -22730.2660 1519.8528 3.5179 0.0000 4339.7085 -15532.8810 312.8039 -15513.6787 -15515.1160 313.8569 PRESSURE: 122950 0 0 0 0 0 0 0 0 0 GPRESSURE: 122950 0 0 0 0 0 0 0 0 0 PRESSAVG: 122950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122950 0 0 0 0 0 0 0 0 0 ENERGY: 122950 212.7341 689.5044 312.5259 48.8023 -22847.6181 1658.5975 9.8181 0.0000 4380.4657 -15535.1701 315.7417 -15517.0316 -15514.7138 314.0678 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 17467.6, 0.142064/step Wall: 17486.7, 0.142044/step, 14.8751 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 123000 227.8942 735.1306 298.0510 40.0366 -22824.4808 1561.3941 7.9101 0.0000 4419.6208 -15534.4435 318.5640 -15515.8936 -15515.3687 314.5113 PRESSURE: 123050 0 0 0 0 0 0 0 0 0 GPRESSURE: 123050 0 0 0 0 0 0 0 0 0 PRESSAVG: 123050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123050 0 0 0 0 0 0 0 0 0 ENERGY: 123050 242.1584 684.5172 304.5090 36.8765 -22895.6611 1733.3716 2.6629 0.0000 4357.1176 -15534.4477 314.0588 -15515.8692 -15514.8283 315.1625 PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 218.9714 690.7171 301.8299 43.9557 -22804.1689 1642.5524 3.0069 0.0000 4368.9529 -15534.1827 314.9119 -15515.6767 -15514.8839 315.3622 PRESSURE: 123150 0 0 0 0 0 0 0 0 0 GPRESSURE: 123150 0 0 0 0 0 0 0 0 0 PRESSAVG: 123150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123150 0 0 0 0 0 0 0 0 0 ENERGY: 123150 234.5412 708.4837 300.8219 43.8994 -22799.1370 1582.8276 5.9411 0.0000 4388.1425 -15534.4795 316.2950 -15515.9822 -15515.2699 313.9329 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 ENERGY: 123200 238.1996 712.4709 294.0748 44.5839 -22826.3810 1627.0796 7.0756 0.0000 4370.8412 -15532.0554 315.0480 -15512.7699 -15515.2459 314.2560 PRESSURE: 123250 0 0 0 0 0 0 0 0 0 GPRESSURE: 123250 0 0 0 0 0 0 0 0 0 PRESSAVG: 123250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123250 0 0 0 0 0 0 0 0 0 ENERGY: 123250 243.7531 705.6124 296.2279 36.9264 -22844.2085 1692.1219 7.2292 0.0000 4328.6701 -15533.6675 312.0083 -15515.0291 -15514.6337 315.3085 PRESSURE: 123300 0 0 0 0 0 0 0 0 0 GPRESSURE: 123300 0 0 0 0 0 0 0 0 0 PRESSAVG: 123300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123300 0 0 0 0 0 0 0 0 0 ENERGY: 123300 223.0426 693.1788 286.9488 45.9960 -22705.4423 1570.8756 2.6951 0.0000 4348.4310 -15534.2744 313.4326 -15515.9392 -15514.7968 312.8134 PRESSURE: 123350 0 0 0 0 0 0 0 0 0 GPRESSURE: 123350 0 0 0 0 0 0 0 0 0 PRESSAVG: 123350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123350 0 0 0 0 0 0 0 0 0 ENERGY: 123350 230.2568 708.6753 313.6783 41.2552 -22921.7344 1673.5297 2.7033 0.0000 4417.5157 -15534.1202 318.4122 -15515.6443 -15515.5370 314.9800 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 ENERGY: 123400 233.0490 719.8284 301.6440 44.9320 -22782.2993 1661.4474 2.9202 0.0000 4285.8399 -15532.6384 308.9211 -15513.8571 -15514.7817 314.0223 PRESSURE: 123450 0 0 0 0 0 0 0 0 0 GPRESSURE: 123450 0 0 0 0 0 0 0 0 0 PRESSAVG: 123450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123450 0 0 0 0 0 0 0 0 0 ENERGY: 123450 238.6938 722.1884 296.1033 39.4195 -22799.8735 1598.3142 5.1055 0.0000 4365.7992 -15534.2498 314.6845 -15515.8279 -15515.6402 313.4792 PRESSURE: 123500 0 0 0 0 0 0 0 0 0 GPRESSURE: 123500 0 0 0 0 0 0 0 0 0 PRESSAVG: 123500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123500 0 0 0 0 0 0 0 0 0 TIMING: 123500 CPU: 17538.7, 0.142382/step Wall: 17557.9, 0.142362/step, 14.8887 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 123500 237.2003 722.1136 310.8071 42.1736 -22762.3396 1615.4912 5.6478 0.0000 4296.8056 -15532.1003 309.7115 -15513.3913 -15514.4167 311.7209 PRESSURE: 123550 0 0 0 0 0 0 0 0 0 GPRESSURE: 123550 0 0 0 0 0 0 0 0 0 PRESSAVG: 123550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123550 0 0 0 0 0 0 0 0 0 ENERGY: 123550 224.7161 731.5422 313.5231 48.9945 -22867.2543 1568.4978 3.5342 0.0000 4441.8485 -15534.5979 320.1661 -15516.5899 -15515.6011 315.0691 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 ENERGY: 123600 221.0274 705.9276 297.3425 44.1020 -22620.4734 1510.8123 2.5941 0.0000 4306.2662 -15532.4014 310.3934 -15514.0818 -15514.2346 313.8929 PRESSURE: 123650 0 0 0 0 0 0 0 0 0 GPRESSURE: 123650 0 0 0 0 0 0 0 0 0 PRESSAVG: 123650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123650 0 0 0 0 0 0 0 0 0 ENERGY: 123650 241.2277 729.9220 296.3589 41.9625 -22688.1628 1502.4681 9.1814 0.0000 4335.0439 -15531.9983 312.4677 -15513.5324 -15514.3336 314.2771 PRESSURE: 123700 0 0 0 0 0 0 0 0 0 GPRESSURE: 123700 0 0 0 0 0 0 0 0 0 PRESSAVG: 123700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123700 0 0 0 0 0 0 0 0 0 ENERGY: 123700 225.9889 704.2238 297.3684 40.5027 -22819.1652 1582.5590 5.6900 0.0000 4427.2248 -15535.6077 319.1121 -15517.7982 -15515.6726 315.0581 PRESSURE: 123750 0 0 0 0 0 0 0 0 0 GPRESSURE: 123750 0 0 0 0 0 0 0 0 0 PRESSAVG: 123750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123750 0 0 0 0 0 0 0 0 0 ENERGY: 123750 234.8728 691.8233 329.4606 45.9529 -22695.3701 1517.0669 7.0876 0.0000 4335.3645 -15533.7416 312.4908 -15515.4469 -15515.3855 313.7252 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 ENERGY: 123800 227.0292 700.1503 305.9803 37.1008 -22815.5461 1593.2590 8.6328 0.0000 4408.2535 -15535.1400 317.7446 -15517.1045 -15515.5058 315.7742 PRESSURE: 123850 0 0 0 0 0 0 0 0 0 GPRESSURE: 123850 0 0 0 0 0 0 0 0 0 PRESSAVG: 123850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123850 0 0 0 0 0 0 0 0 0 ENERGY: 123850 230.1124 729.2104 295.5781 42.6652 -22939.6870 1747.0388 2.9999 0.0000 4358.7913 -15533.2909 314.1794 -15514.7353 -15514.6872 315.3525 PRESSURE: 123900 0 0 0 0 0 0 0 0 0 GPRESSURE: 123900 0 0 0 0 0 0 0 0 0 PRESSAVG: 123900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123900 0 0 0 0 0 0 0 0 0 ENERGY: 123900 235.3959 733.9313 301.1235 40.3547 -22835.9106 1615.7196 5.1501 0.0000 4370.3577 -15533.8779 315.0131 -15515.5290 -15515.1529 315.4944 PRESSURE: 123950 0 0 0 0 0 0 0 0 0 GPRESSURE: 123950 0 0 0 0 0 0 0 0 0 PRESSAVG: 123950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123950 0 0 0 0 0 0 0 0 0 ENERGY: 123950 233.8722 716.4512 286.2870 40.2630 -22833.3274 1620.1960 5.1157 0.0000 4398.3040 -15532.8384 317.0275 -15514.2458 -15514.8465 314.5685 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 17609.6, 0.141666/step Wall: 17628.8, 0.141646/step, 14.7941 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 124000 214.7228 719.9995 293.1713 38.4240 -22805.3941 1604.0070 1.8899 0.0000 4398.6485 -15534.5311 317.0523 -15516.5531 -15514.8598 315.9952 PRESSURE: 124050 0 0 0 0 0 0 0 0 0 GPRESSURE: 124050 0 0 0 0 0 0 0 0 0 PRESSAVG: 124050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124050 0 0 0 0 0 0 0 0 0 ENERGY: 124050 219.6177 745.3912 303.7763 40.3291 -22847.0003 1651.5381 2.7748 0.0000 4351.4618 -15532.1114 313.6511 -15513.3553 -15515.1585 315.3179 PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 246.0997 679.7397 313.0166 42.0073 -22844.5638 1684.9547 3.3304 0.0000 4342.2966 -15533.1190 312.9905 -15514.6054 -15514.9352 317.3585 PRESSURE: 124150 0 0 0 0 0 0 0 0 0 GPRESSURE: 124150 0 0 0 0 0 0 0 0 0 PRESSAVG: 124150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124150 0 0 0 0 0 0 0 0 0 ENERGY: 124150 231.1564 702.9251 313.4350 42.3402 -22739.1465 1572.0959 3.8379 0.0000 4340.5225 -15532.8336 312.8626 -15514.3972 -15514.6924 314.9749 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 ENERGY: 124200 238.0610 714.4691 288.3308 42.0748 -22790.8691 1607.4798 5.3504 0.0000 4361.8845 -15533.2187 314.4024 -15514.7770 -15514.9595 313.9221 PRESSURE: 124250 0 0 0 0 0 0 0 0 0 GPRESSURE: 124250 0 0 0 0 0 0 0 0 0 PRESSAVG: 124250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124250 0 0 0 0 0 0 0 0 0 ENERGY: 124250 229.1203 723.8296 293.2397 31.1463 -22876.5967 1647.6647 3.0602 0.0000 4415.0258 -15533.5101 318.2328 -15514.9092 -15515.2469 316.5668 PRESSURE: 124300 0 0 0 0 0 0 0 0 0 GPRESSURE: 124300 0 0 0 0 0 0 0 0 0 PRESSAVG: 124300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124300 0 0 0 0 0 0 0 0 0 ENERGY: 124300 247.6174 736.4631 297.8391 43.2672 -23010.4866 1740.3450 2.8038 0.0000 4409.2703 -15532.8806 317.8179 -15513.8960 -15515.1013 315.6982 PRESSURE: 124350 0 0 0 0 0 0 0 0 0 GPRESSURE: 124350 0 0 0 0 0 0 0 0 0 PRESSAVG: 124350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124350 0 0 0 0 0 0 0 0 0 ENERGY: 124350 233.2286 716.9348 314.5753 32.1166 -22754.8585 1570.0862 3.8440 0.0000 4350.7132 -15533.3597 313.5971 -15514.5851 -15514.8646 315.2144 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 ENERGY: 124400 212.2566 708.5549 298.4509 39.6668 -22748.2251 1565.1001 2.8480 0.0000 4387.1021 -15534.2457 316.2200 -15515.9581 -15514.6649 315.2972 PRESSURE: 124450 0 0 0 0 0 0 0 0 0 GPRESSURE: 124450 0 0 0 0 0 0 0 0 0 PRESSAVG: 124450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124450 0 0 0 0 0 0 0 0 0 ENERGY: 124450 235.8807 727.8997 289.1173 38.9326 -22669.2950 1473.8161 5.9111 0.0000 4364.6513 -15533.0863 314.6018 -15514.5004 -15515.0594 313.0409 PRESSURE: 124500 0 0 0 0 0 0 0 0 0 GPRESSURE: 124500 0 0 0 0 0 0 0 0 0 PRESSAVG: 124500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124500 0 0 0 0 0 0 0 0 0 TIMING: 124500 CPU: 17680.7, 0.142234/step Wall: 17700.2, 0.142875/step, 14.9027 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 124500 220.1958 706.8951 305.5263 46.2813 -22688.5277 1524.2569 4.4835 0.0000 4347.0977 -15533.7911 313.3365 -15515.4780 -15514.8703 313.9664 PRESSURE: 124550 0 0 0 0 0 0 0 0 0 GPRESSURE: 124550 0 0 0 0 0 0 0 0 0 PRESSAVG: 124550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124550 0 0 0 0 0 0 0 0 0 ENERGY: 124550 212.6409 738.5399 298.9418 37.7348 -22789.7491 1589.9437 3.4020 0.0000 4374.5783 -15533.9677 315.3173 -15515.7427 -15515.1510 313.2624 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 ENERGY: 124600 213.8974 705.9456 307.1306 37.0582 -22714.2867 1582.9069 7.9928 0.0000 4326.1424 -15533.2128 311.8261 -15514.6910 -15514.9874 312.7365 PRESSURE: 124650 0 0 0 0 0 0 0 0 0 GPRESSURE: 124650 0 0 0 0 0 0 0 0 0 PRESSAVG: 124650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124650 0 0 0 0 0 0 0 0 0 ENERGY: 124650 230.5108 703.3521 305.8446 42.7726 -22855.0903 1647.5014 4.0355 0.0000 4386.2485 -15534.8247 316.1585 -15516.9719 -15514.9218 313.4426 PRESSURE: 124700 0 0 0 0 0 0 0 0 0 GPRESSURE: 124700 0 0 0 0 0 0 0 0 0 PRESSAVG: 124700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124700 0 0 0 0 0 0 0 0 0 ENERGY: 124700 227.8070 702.7653 303.7668 44.7291 -22896.9890 1725.0883 6.0514 0.0000 4354.0008 -15532.7803 313.8341 -15514.4794 -15514.6660 314.9426 PRESSURE: 124750 0 0 0 0 0 0 0 0 0 GPRESSURE: 124750 0 0 0 0 0 0 0 0 0 PRESSAVG: 124750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124750 0 0 0 0 0 0 0 0 0 ENERGY: 124750 233.5987 688.4417 327.8419 38.7365 -22872.1454 1644.5693 5.9926 0.0000 4399.4004 -15533.5643 317.1065 -15515.5454 -15514.8855 316.4954 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 ENERGY: 124800 246.0987 689.7697 282.9663 36.5880 -22741.4132 1570.4441 5.5558 0.0000 4376.3953 -15533.5953 315.4483 -15515.5857 -15515.0073 313.8753 PRESSURE: 124850 0 0 0 0 0 0 0 0 0 GPRESSURE: 124850 0 0 0 0 0 0 0 0 0 PRESSAVG: 124850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124850 0 0 0 0 0 0 0 0 0 ENERGY: 124850 252.6487 720.9097 300.2186 37.9261 -22676.1463 1629.6614 7.9076 0.0000 4196.3662 -15530.5079 302.4719 -15511.7600 -15514.2972 310.1686 PRESSURE: 124900 0 0 0 0 0 0 0 0 0 GPRESSURE: 124900 0 0 0 0 0 0 0 0 0 PRESSAVG: 124900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124900 0 0 0 0 0 0 0 0 0 ENERGY: 124900 221.5727 732.6935 298.6178 45.7816 -22841.4167 1638.9469 4.0561 0.0000 4366.5217 -15533.2264 314.7366 -15515.0716 -15515.1165 313.6511 PRESSURE: 124950 0 0 0 0 0 0 0 0 0 GPRESSURE: 124950 0 0 0 0 0 0 0 0 0 PRESSAVG: 124950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124950 0 0 0 0 0 0 0 0 0 ENERGY: 124950 216.0926 687.7012 317.6625 33.9497 -22726.8264 1541.3491 2.7469 0.0000 4392.4639 -15534.8605 316.6065 -15517.7028 -15514.4713 315.5644 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 TIMING: 125000 CPU: 17751.6, 0.141802/step Wall: 17771.1, 0.141782/step, 14.769 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 125000 217.3255 729.7168 296.2384 44.4877 -22793.1531 1608.0418 5.1417 0.0000 4359.2391 -15532.9621 314.2117 -15514.8293 -15515.4837 313.9920 PRESSURE: 125050 0 0 0 0 0 0 0 0 0 GPRESSURE: 125050 0 0 0 0 0 0 0 0 0 PRESSAVG: 125050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125050 0 0 0 0 0 0 0 0 0 ENERGY: 125050 239.4342 703.1835 306.1017 34.6995 -22736.7144 1604.0229 8.9547 0.0000 4306.5979 -15533.7199 310.4173 -15515.9429 -15514.8590 313.5497 PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 232.4971 731.0991 291.9485 40.2434 -22841.6363 1628.8481 7.5296 0.0000 4375.8349 -15533.6357 315.4079 -15515.8547 -15514.9938 313.1869 PRESSURE: 125150 0 0 0 0 0 0 0 0 0 GPRESSURE: 125150 0 0 0 0 0 0 0 0 0 PRESSAVG: 125150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125150 0 0 0 0 0 0 0 0 0 ENERGY: 125150 243.2152 676.1373 316.6219 36.4452 -22908.9698 1705.3070 5.2206 0.0000 4392.7354 -15533.2871 316.6261 -15515.5179 -15515.0864 313.2891 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 ENERGY: 125200 236.9484 678.0889 308.0892 39.6928 -22778.6456 1632.3053 3.7790 0.0000 4346.2347 -15533.5073 313.2743 -15516.0284 -15514.7764 313.0258 PRESSURE: 125250 0 0 0 0 0 0 0 0 0 GPRESSURE: 125250 0 0 0 0 0 0 0 0 0 PRESSAVG: 125250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125250 0 0 0 0 0 0 0 0 0 ENERGY: 125250 228.3952 704.0225 313.1278 35.4210 -22839.6753 1651.1534 1.3838 0.0000 4371.6275 -15534.5440 315.1046 -15517.3114 -15515.1121 316.3696 PRESSURE: 125300 0 0 0 0 0 0 0 0 0 GPRESSURE: 125300 0 0 0 0 0 0 0 0 0 PRESSAVG: 125300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125300 0 0 0 0 0 0 0 0 0 ENERGY: 125300 265.3489 683.7424 296.9246 36.5069 -22779.3572 1634.2896 1.2856 0.0000 4328.2777 -15532.9815 311.9800 -15515.0169 -15515.2544 312.8598 PRESSURE: 125350 0 0 0 0 0 0 0 0 0 GPRESSURE: 125350 0 0 0 0 0 0 0 0 0 PRESSAVG: 125350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125350 0 0 0 0 0 0 0 0 0 ENERGY: 125350 256.0908 708.1194 303.1234 38.2317 -22733.0401 1583.2976 7.3145 0.0000 4303.8890 -15532.9735 310.2221 -15514.7436 -15515.2646 311.7639 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 ENERGY: 125400 239.0086 687.1987 293.0764 44.1394 -22665.6180 1590.7080 12.0204 0.0000 4266.5387 -15532.9277 307.5299 -15514.5665 -15515.3099 311.2145 PRESSURE: 125450 0 0 0 0 0 0 0 0 0 GPRESSURE: 125450 0 0 0 0 0 0 0 0 0 PRESSAVG: 125450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125450 0 0 0 0 0 0 0 0 0 ENERGY: 125450 235.7476 699.9072 302.1609 41.5407 -22750.1213 1602.8348 5.9095 0.0000 4328.4691 -15533.5516 311.9938 -15515.3816 -15515.1684 311.7832 PRESSURE: 125500 0 0 0 0 0 0 0 0 0 GPRESSURE: 125500 0 0 0 0 0 0 0 0 0 PRESSAVG: 125500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125500 0 0 0 0 0 0 0 0 0 TIMING: 125500 CPU: 17822.4, 0.141584/step Wall: 17841.9, 0.141582/step, 14.7285 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 125500 229.2730 699.7914 292.5973 40.4071 -22852.2208 1655.6594 3.9682 0.0000 4396.2259 -15534.2985 316.8777 -15516.1958 -15515.2986 312.8115 PRESSURE: 125550 0 0 0 0 0 0 0 0 0 GPRESSURE: 125550 0 0 0 0 0 0 0 0 0 PRESSAVG: 125550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125550 0 0 0 0 0 0 0 0 0 ENERGY: 125550 221.3542 671.4380 311.0080 37.4143 -22800.0392 1622.6348 3.5495 0.0000 4398.7572 -15533.8831 317.0601 -15515.6654 -15514.8035 315.0047 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 ENERGY: 125600 233.7683 711.6179 298.8224 37.5321 -22647.3528 1517.5374 2.7077 0.0000 4313.2773 -15532.0896 310.8988 -15513.3124 -15515.1567 314.6079 PRESSURE: 125650 0 0 0 0 0 0 0 0 0 GPRESSURE: 125650 0 0 0 0 0 0 0 0 0 PRESSAVG: 125650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125650 0 0 0 0 0 0 0 0 0 ENERGY: 125650 241.4301 704.9992 316.4205 40.3170 -22803.2453 1597.6596 4.0820 0.0000 4365.8970 -15532.4400 314.6916 -15513.8739 -15514.8769 314.5510 PRESSURE: 125700 0 0 0 0 0 0 0 0 0 GPRESSURE: 125700 0 0 0 0 0 0 0 0 0 PRESSAVG: 125700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125700 0 0 0 0 0 0 0 0 0 ENERGY: 125700 231.3581 686.7690 299.1338 39.9411 -22895.1683 1702.1491 5.2473 0.0000 4396.2992 -15534.2707 316.8830 -15516.3022 -15515.2099 315.5304 PRESSURE: 125750 0 0 0 0 0 0 0 0 0 GPRESSURE: 125750 0 0 0 0 0 0 0 0 0 PRESSAVG: 125750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125750 0 0 0 0 0 0 0 0 0 ENERGY: 125750 244.7937 698.1845 301.0063 41.9827 -22812.2311 1659.7392 5.7529 0.0000 4327.9587 -15532.8131 311.9570 -15514.5402 -15515.0325 313.6550 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 ENERGY: 125800 235.5234 695.2601 296.0997 40.7206 -22664.8398 1542.3428 5.1676 0.0000 4317.1996 -15532.5261 311.1815 -15514.2603 -15514.7325 312.5396 PRESSURE: 125850 0 0 0 0 0 0 0 0 0 GPRESSURE: 125850 0 0 0 0 0 0 0 0 0 PRESSAVG: 125850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125850 0 0 0 0 0 0 0 0 0 ENERGY: 125850 224.6188 684.1334 301.2184 41.6665 -22732.9758 1601.5429 2.5935 0.0000 4342.5931 -15534.6092 313.0119 -15517.0278 -15515.1954 311.7081 PRESSURE: 125900 0 0 0 0 0 0 0 0 0 GPRESSURE: 125900 0 0 0 0 0 0 0 0 0 PRESSAVG: 125900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125900 0 0 0 0 0 0 0 0 0 ENERGY: 125900 242.2213 698.1244 301.9582 37.6914 -22765.1902 1571.5093 3.7341 0.0000 4375.8533 -15534.0982 315.4092 -15516.4736 -15515.0312 314.6025 PRESSURE: 125950 0 0 0 0 0 0 0 0 0 GPRESSURE: 125950 0 0 0 0 0 0 0 0 0 PRESSAVG: 125950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125950 0 0 0 0 0 0 0 0 0 ENERGY: 125950 243.2041 667.9801 313.6564 50.6541 -22958.9004 1714.7231 5.2566 0.0000 4428.9478 -15534.4780 319.2363 -15516.6761 -15515.8691 313.2051 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 17893.4, 0.142016/step Wall: 17912.9, 0.141996/step, 14.7518 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 126000 219.2753 700.4687 299.1029 34.1064 -22818.4489 1680.1629 3.9562 0.0000 4347.7418 -15533.6347 313.3830 -15515.6329 -15515.3654 314.3678 PRESSURE: 126050 0 0 0 0 0 0 0 0 0 GPRESSURE: 126050 0 0 0 0 0 0 0 0 0 PRESSAVG: 126050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126050 0 0 0 0 0 0 0 0 0 ENERGY: 126050 230.1160 697.7019 301.8624 46.1819 -22689.1186 1460.2325 4.9698 0.0000 4414.0397 -15534.0143 318.1617 -15516.4781 -15514.7882 316.2504 PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 229.0700 687.8103 302.6303 43.4647 -22806.5785 1601.8497 4.8258 0.0000 4403.8558 -15533.0718 317.4276 -15515.1707 -15515.0292 316.1407 PRESSURE: 126150 0 0 0 0 0 0 0 0 0 GPRESSURE: 126150 0 0 0 0 0 0 0 0 0 PRESSAVG: 126150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126150 0 0 0 0 0 0 0 0 0 ENERGY: 126150 234.0087 700.7507 296.5968 39.4155 -22711.6934 1500.8589 10.7697 0.0000 4395.7204 -15533.5728 316.8412 -15515.7697 -15515.1891 314.7982 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 ENERGY: 126200 237.7880 714.4801 292.6054 37.4520 -22825.6620 1646.8772 1.2575 0.0000 4361.2073 -15533.9946 314.3536 -15516.3319 -15515.2396 311.8774 PRESSURE: 126250 0 0 0 0 0 0 0 0 0 GPRESSURE: 126250 0 0 0 0 0 0 0 0 0 PRESSAVG: 126250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126250 0 0 0 0 0 0 0 0 0 ENERGY: 126250 222.2284 686.0203 293.2779 39.7336 -22734.7389 1596.4715 3.4154 0.0000 4359.4438 -15534.1479 314.2264 -15516.5091 -15515.0548 312.7051 PRESSURE: 126300 0 0 0 0 0 0 0 0 0 GPRESSURE: 126300 0 0 0 0 0 0 0 0 0 PRESSAVG: 126300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126300 0 0 0 0 0 0 0 0 0 ENERGY: 126300 253.5411 691.6843 307.7944 41.4818 -22811.3953 1613.8311 3.0102 0.0000 4366.8777 -15533.1746 314.7623 -15515.1969 -15515.2994 315.8120 PRESSURE: 126350 0 0 0 0 0 0 0 0 0 GPRESSURE: 126350 0 0 0 0 0 0 0 0 0 PRESSAVG: 126350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126350 0 0 0 0 0 0 0 0 0 ENERGY: 126350 223.0249 709.4521 301.6877 41.5258 -22805.6561 1634.5487 1.4969 0.0000 4361.4946 -15532.4255 314.3743 -15514.0244 -15515.4499 313.5546 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 ENERGY: 126400 226.4656 690.7051 308.2253 38.5151 -22782.7254 1604.3269 5.6245 0.0000 4375.9465 -15532.9163 315.4160 -15514.7475 -15515.0471 314.2180 PRESSURE: 126450 0 0 0 0 0 0 0 0 0 GPRESSURE: 126450 0 0 0 0 0 0 0 0 0 PRESSAVG: 126450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126450 0 0 0 0 0 0 0 0 0 ENERGY: 126450 226.9335 677.6311 289.6151 42.1967 -22804.2042 1625.7583 3.0949 0.0000 4404.0107 -15534.9639 317.4388 -15517.5031 -15514.8409 315.2657 PRESSURE: 126500 0 0 0 0 0 0 0 0 0 GPRESSURE: 126500 0 0 0 0 0 0 0 0 0 PRESSAVG: 126500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126500 0 0 0 0 0 0 0 0 0 TIMING: 126500 CPU: 17964.7, 0.142538/step Wall: 17984.5, 0.143177/step, 14.8547 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 126500 227.9889 709.9853 303.3289 45.9824 -22713.8604 1556.5339 6.0792 0.0000 4330.6810 -15533.2808 312.1532 -15515.1244 -15515.2927 314.8284 PRESSURE: 126550 0 0 0 0 0 0 0 0 0 GPRESSURE: 126550 0 0 0 0 0 0 0 0 0 PRESSAVG: 126550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126550 0 0 0 0 0 0 0 0 0 ENERGY: 126550 217.4353 694.0270 292.7734 41.5896 -22614.5668 1532.1823 4.9692 0.0000 4297.4826 -15534.1073 309.7603 -15516.4650 -15514.8236 310.2294 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 ENERGY: 126600 232.2024 682.4874 295.8948 37.1217 -22624.4266 1518.1687 7.2868 0.0000 4318.3227 -15532.9420 311.2625 -15515.0018 -15515.0230 310.1260 PRESSURE: 126650 0 0 0 0 0 0 0 0 0 GPRESSURE: 126650 0 0 0 0 0 0 0 0 0 PRESSAVG: 126650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126650 0 0 0 0 0 0 0 0 0 ENERGY: 126650 237.5270 683.5307 300.8745 39.2148 -22856.9845 1662.6436 6.8837 0.0000 4392.7746 -15533.5355 316.6289 -15515.4503 -15515.4145 312.3423 PRESSURE: 126700 0 0 0 0 0 0 0 0 0 GPRESSURE: 126700 0 0 0 0 0 0 0 0 0 PRESSAVG: 126700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126700 0 0 0 0 0 0 0 0 0 ENERGY: 126700 219.4915 690.1183 300.0955 42.6141 -22696.0146 1502.7146 6.6960 0.0000 4399.1800 -15535.1045 317.0906 -15517.7508 -15514.8529 313.5830 PRESSURE: 126750 0 0 0 0 0 0 0 0 0 GPRESSURE: 126750 0 0 0 0 0 0 0 0 0 PRESSAVG: 126750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126750 0 0 0 0 0 0 0 0 0 ENERGY: 126750 240.1418 669.6920 316.3025 42.3082 -22739.8165 1602.5464 6.6427 0.0000 4329.0434 -15533.1396 312.0352 -15515.2232 -15514.7455 311.6088 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 ENERGY: 126800 216.7796 691.2629 300.0662 47.2771 -22551.6065 1497.2404 6.9116 0.0000 4258.2718 -15533.7968 306.9340 -15515.9988 -15515.0411 310.4259 PRESSURE: 126850 0 0 0 0 0 0 0 0 0 GPRESSURE: 126850 0 0 0 0 0 0 0 0 0 PRESSAVG: 126850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126850 0 0 0 0 0 0 0 0 0 ENERGY: 126850 226.7089 692.5492 310.5140 45.9119 -22650.5238 1503.5578 3.2846 0.0000 4335.7887 -15532.2086 312.5214 -15513.8472 -15514.9981 310.3225 PRESSURE: 126900 0 0 0 0 0 0 0 0 0 GPRESSURE: 126900 0 0 0 0 0 0 0 0 0 PRESSAVG: 126900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126900 0 0 0 0 0 0 0 0 0 ENERGY: 126900 246.7171 673.6199 302.4350 41.4278 -22864.9854 1636.2195 2.6308 0.0000 4426.8783 -15535.0572 319.0871 -15517.2630 -15516.0281 314.0881 PRESSURE: 126950 0 0 0 0 0 0 0 0 0 GPRESSURE: 126950 0 0 0 0 0 0 0 0 0 PRESSAVG: 126950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126950 0 0 0 0 0 0 0 0 0 ENERGY: 126950 241.5825 707.3651 303.0344 41.9207 -23029.7937 1830.2903 6.1813 0.0000 4367.1212 -15532.2982 314.7798 -15513.4450 -15515.1653 316.0229 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 18035.7, 0.142092/step Wall: 18055.5, 0.142072/step, 14.7203 hours remaining, 23368 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 127000 233.2486 664.6584 297.1796 44.4627 -22840.4195 1592.8939 3.3860 0.0000 4469.9924 -15534.5979 322.1947 -15516.5270 -15515.1966 316.6678 PRESSURE: 127050 0 0 0 0 0 0 0 0 0 GPRESSURE: 127050 0 0 0 0 0 0 0 0 0 PRESSAVG: 127050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127050 0 0 0 0 0 0 0 0 0 ENERGY: 127050 249.1030 700.8796 292.6666 38.4337 -22794.8313 1619.5657 3.0743 0.0000 4356.7042 -15534.4041 314.0290 -15516.7186 -15514.9744 315.2242 PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 222.1062 699.3820 301.9994 43.8180 -22649.5998 1530.9818 6.8068 0.0000 4312.2712 -15532.2343 310.8263 -15514.2037 -15514.7014 310.9979 PRESSURE: 127150 0 0 0 0 0 0 0 0 0 GPRESSURE: 127150 0 0 0 0 0 0 0 0 0 PRESSAVG: 127150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127150 0 0 0 0 0 0 0 0 0 ENERGY: 127150 238.0760 698.9808 299.9757 39.7037 -22730.1464 1598.1819 7.0049 0.0000 4316.7540 -15531.4693 311.1494 -15512.9655 -15514.8751 312.6070 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 ENERGY: 127200 234.8189 732.4748 309.3741 42.7774 -22853.8637 1621.8534 7.2928 0.0000 4372.9354 -15532.3369 315.1989 -15514.1748 -15514.8382 315.5616 PRESSURE: 127250 0 0 0 0 0 0 0 0 0 GPRESSURE: 127250 0 0 0 0 0 0 0 0 0 PRESSAVG: 127250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127250 0 0 0 0 0 0 0 0 0 ENERGY: 127250 230.5530 681.1999 317.5719 45.2349 -22746.3144 1560.9979 2.1169 0.0000 4374.6844 -15533.9556 315.3250 -15516.4331 -15515.0243 314.5418 PRESSURE: 127300 0 0 0 0 0 0 0 0 0 GPRESSURE: 127300 0 0 0 0 0 0 0 0 0 PRESSAVG: 127300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127300 0 0 0 0 0 0 0 0 0 ENERGY: 127300 230.8597 685.4008 318.9121 40.7179 -22670.1407 1586.9689 5.7234 0.0000 4269.5938 -15531.9640 307.7501 -15513.9239 -15514.7970 312.6829 PRESSURE: 127350 0 0 0 0 0 0 0 0 0 GPRESSURE: 127350 0 0 0 0 0 0 0 0 0 PRESSAVG: 127350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127350 0 0 0 0 0 0 0 0 0 ENERGY: 127350 218.6246 689.8266 308.5070 40.6423 -22682.3140 1595.6333 6.4969 0.0000 4290.0225 -15532.5608 309.2226 -15514.7073 -15514.7636 312.4905 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 ENERGY: 127400 235.3223 689.4460 326.5475 40.3267 -22833.6728 1607.3144 3.3783 0.0000 4397.6403 -15533.6972 316.9796 -15515.7380 -15515.4183 312.6410 PRESSURE: 127450 0 0 0 0 0 0 0 0 0 GPRESSURE: 127450 0 0 0 0 0 0 0 0 0 PRESSAVG: 127450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127450 0 0 0 0 0 0 0 0 0 ENERGY: 127450 227.2774 673.6091 305.7669 38.0292 -22741.8234 1651.8524 3.6778 0.0000 4308.4120 -15533.1986 310.5481 -15515.2919 -15514.8661 311.7109 PRESSURE: 127500 0 0 0 0 0 0 0 0 0 GPRESSURE: 127500 0 0 0 0 0 0 0 0 0 PRESSAVG: 127500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127500 0 0 0 0 0 0 0 0 0 TIMING: 127500 CPU: 18106.5, 0.141542/step Wall: 18126.3, 0.141522/step, 14.6436 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 127500 239.6554 701.7313 297.8495 37.4792 -22748.8211 1650.8132 1.8228 0.0000 4287.0344 -15532.4353 309.0072 -15514.0780 -15515.0821 309.7259 PRESSURE: 127550 0 0 0 0 0 0 0 0 0 GPRESSURE: 127550 0 0 0 0 0 0 0 0 0 PRESSAVG: 127550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127550 0 0 0 0 0 0 0 0 0 ENERGY: 127550 263.3128 729.9275 305.0545 44.3300 -22735.3708 1561.6634 3.2107 0.0000 4296.0644 -15531.8076 309.6581 -15513.2888 -15514.7615 313.4864 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 ENERGY: 127600 245.6352 692.5475 287.1754 41.4919 -22710.8837 1600.8088 6.9968 0.0000 4303.0522 -15533.1758 310.1618 -15515.0414 -15515.3913 310.4989 PRESSURE: 127650 0 0 0 0 0 0 0 0 0 GPRESSURE: 127650 0 0 0 0 0 0 0 0 0 PRESSAVG: 127650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127650 0 0 0 0 0 0 0 0 0 ENERGY: 127650 262.2982 708.7206 302.4591 43.0949 -22897.0266 1710.7461 7.3614 0.0000 4329.7815 -15532.5648 312.0884 -15514.2002 -15514.9498 311.4536 PRESSURE: 127700 0 0 0 0 0 0 0 0 0 GPRESSURE: 127700 0 0 0 0 0 0 0 0 0 PRESSAVG: 127700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127700 0 0 0 0 0 0 0 0 0 ENERGY: 127700 221.9190 709.7461 293.1441 41.1242 -22784.3630 1618.0387 10.1859 0.0000 4356.4966 -15533.7084 314.0140 -15515.6586 -15514.9402 312.9022 PRESSURE: 127750 0 0 0 0 0 0 0 0 0 GPRESSURE: 127750 0 0 0 0 0 0 0 0 0 PRESSAVG: 127750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127750 0 0 0 0 0 0 0 0 0 ENERGY: 127750 241.1764 684.3707 304.8050 40.2906 -22700.8727 1554.1040 3.2939 0.0000 4339.8982 -15532.9338 312.8176 -15514.8711 -15514.8813 313.2885 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 ENERGY: 127800 236.0096 692.6769 293.4756 36.8690 -22698.3681 1609.8592 3.4348 0.0000 4292.8919 -15533.1512 309.4294 -15515.2137 -15514.6354 311.2678 PRESSURE: 127850 0 0 0 0 0 0 0 0 0 GPRESSURE: 127850 0 0 0 0 0 0 0 0 0 PRESSAVG: 127850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127850 0 0 0 0 0 0 0 0 0 ENERGY: 127850 239.6576 707.3019 299.9377 42.8892 -22772.7566 1541.0321 2.7569 0.0000 4405.6833 -15533.4979 317.5594 -15515.6724 -15515.0661 311.5678 PRESSURE: 127900 0 0 0 0 0 0 0 0 0 GPRESSURE: 127900 0 0 0 0 0 0 0 0 0 PRESSAVG: 127900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127900 0 0 0 0 0 0 0 0 0 ENERGY: 127900 236.4499 705.8295 313.1609 37.2336 -22756.3379 1599.5219 9.2882 0.0000 4323.6551 -15531.1988 311.6468 -15512.8234 -15514.7713 313.6968 PRESSURE: 127950 0 0 0 0 0 0 0 0 0 GPRESSURE: 127950 0 0 0 0 0 0 0 0 0 PRESSAVG: 127950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127950 0 0 0 0 0 0 0 0 0 ENERGY: 127950 218.9646 687.4945 300.0742 38.7537 -22632.5209 1500.8099 4.1616 0.0000 4349.4434 -15532.8190 313.5056 -15514.9982 -15514.7518 313.2789 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 TIMING: 128000 CPU: 18177.5, 0.14194/step Wall: 18197.2, 0.14192/step, 14.6651 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 128000 234.9075 680.8565 306.9322 41.8332 -22690.0517 1591.5798 11.6145 0.0000 4289.9422 -15532.3858 309.2168 -15514.2159 -15514.9746 313.0191 PRESSURE: 128050 0 0 0 0 0 0 0 0 0 GPRESSURE: 128050 0 0 0 0 0 0 0 0 0 PRESSAVG: 128050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128050 0 0 0 0 0 0 0 0 0 ENERGY: 128050 218.1037 697.4986 325.4139 39.0777 -22756.0994 1573.0439 6.9098 0.0000 4363.8132 -15532.2387 314.5414 -15514.1369 -15514.8420 314.3682 PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 232.2817 673.2299 313.7076 42.1954 -22809.6718 1592.5606 3.3246 0.0000 4418.9753 -15533.3966 318.5174 -15515.4386 -15515.3581 315.1658 PRESSURE: 128150 0 0 0 0 0 0 0 0 0 GPRESSURE: 128150 0 0 0 0 0 0 0 0 0 PRESSAVG: 128150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128150 0 0 0 0 0 0 0 0 0 ENERGY: 128150 233.0614 705.3291 322.3963 50.0432 -22760.1047 1577.1299 5.9076 0.0000 4335.8637 -15530.3734 312.5268 -15511.3950 -15514.6585 314.9596 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 ENERGY: 128200 219.0602 674.9922 306.9551 46.2869 -22798.2531 1628.7512 4.1808 0.0000 4384.9630 -15533.0638 316.0659 -15515.1307 -15514.7418 314.8265 PRESSURE: 128250 0 0 0 0 0 0 0 0 0 GPRESSURE: 128250 0 0 0 0 0 0 0 0 0 PRESSAVG: 128250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128250 0 0 0 0 0 0 0 0 0 ENERGY: 128250 228.8281 711.2203 324.2622 39.0184 -22854.1209 1577.0458 6.4308 0.0000 4432.4866 -15534.8286 319.4913 -15517.3727 -15515.1023 315.2053 PRESSURE: 128300 0 0 0 0 0 0 0 0 0 GPRESSURE: 128300 0 0 0 0 0 0 0 0 0 PRESSAVG: 128300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128300 0 0 0 0 0 0 0 0 0 ENERGY: 128300 240.0435 703.0335 301.2390 36.0338 -22663.6378 1435.7940 3.5680 0.0000 4410.5421 -15533.3840 317.9096 -15515.3381 -15515.1353 315.3380 PRESSURE: 128350 0 0 0 0 0 0 0 0 0 GPRESSURE: 128350 0 0 0 0 0 0 0 0 0 PRESSAVG: 128350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128350 0 0 0 0 0 0 0 0 0 ENERGY: 128350 217.9996 671.4003 303.8737 33.1425 -22802.9549 1589.4525 6.8406 0.0000 4445.4226 -15534.8231 320.4237 -15517.1840 -15515.2432 315.5304 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 ENERGY: 128400 232.3405 701.4175 285.6487 38.9857 -22910.6874 1679.4921 6.4869 0.0000 4433.0224 -15533.2936 319.5300 -15515.1780 -15515.1682 314.9784 PRESSURE: 128450 0 0 0 0 0 0 0 0 0 GPRESSURE: 128450 0 0 0 0 0 0 0 0 0 PRESSAVG: 128450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128450 0 0 0 0 0 0 0 0 0 ENERGY: 128450 200.7217 709.9446 302.5959 51.5180 -22786.1238 1582.0241 5.8735 0.0000 4400.1314 -15533.3147 317.1592 -15515.2463 -15514.9930 316.5237 PRESSURE: 128500 0 0 0 0 0 0 0 0 0 GPRESSURE: 128500 0 0 0 0 0 0 0 0 0 PRESSAVG: 128500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128500 0 0 0 0 0 0 0 0 0 TIMING: 128500 CPU: 18248.6, 0.14236/step Wall: 18268.7, 0.14301/step, 14.7579 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 128500 221.7136 720.4521 315.3897 38.8568 -22883.9891 1621.1923 3.4519 0.0000 4428.9409 -15533.9917 319.2358 -15516.1977 -15515.3706 314.7943 PRESSURE: 128550 0 0 0 0 0 0 0 0 0 GPRESSURE: 128550 0 0 0 0 0 0 0 0 0 PRESSAVG: 128550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128550 0 0 0 0 0 0 0 0 0 ENERGY: 128550 256.1888 696.5747 307.3167 37.9143 -22799.6700 1582.8532 3.3896 0.0000 4382.6349 -15532.7978 315.8980 -15514.7142 -15515.1523 314.9619 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 ENERGY: 128600 230.6166 684.7011 309.1854 39.2225 -22794.3389 1664.9591 7.6742 0.0000 4323.2437 -15534.7362 311.6172 -15517.1370 -15515.4006 314.1190 PRESSURE: 128650 0 0 0 0 0 0 0 0 0 GPRESSURE: 128650 0 0 0 0 0 0 0 0 0 PRESSAVG: 128650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128650 0 0 0 0 0 0 0 0 0 ENERGY: 128650 250.7895 702.9162 316.5132 41.8193 -22725.5221 1511.2288 8.0272 0.0000 4361.9865 -15532.2413 314.4097 -15513.9332 -15515.1402 314.6197 PRESSURE: 128700 0 0 0 0 0 0 0 0 0 GPRESSURE: 128700 0 0 0 0 0 0 0 0 0 PRESSAVG: 128700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128700 0 0 0 0 0 0 0 0 0 ENERGY: 128700 231.2613 692.1212 312.6206 46.4768 -22859.6967 1663.4819 2.6046 0.0000 4378.5073 -15532.6231 315.6005 -15514.2891 -15515.4981 314.0152 PRESSURE: 128750 0 0 0 0 0 0 0 0 0 GPRESSURE: 128750 0 0 0 0 0 0 0 0 0 PRESSAVG: 128750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128750 0 0 0 0 0 0 0 0 0 ENERGY: 128750 243.1472 699.9460 298.3264 41.1562 -22864.1335 1660.9680 4.2582 0.0000 4383.4406 -15532.8908 315.9561 -15514.5709 -15515.0810 316.7582 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 ENERGY: 128800 236.7798 698.2748 306.3902 46.2132 -22714.8105 1619.9845 4.8333 0.0000 4271.2977 -15531.0368 307.8729 -15512.5937 -15514.4609 315.0768 PRESSURE: 128850 0 0 0 0 0 0 0 0 0 GPRESSURE: 128850 0 0 0 0 0 0 0 0 0 PRESSAVG: 128850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128850 0 0 0 0 0 0 0 0 0 ENERGY: 128850 233.6644 689.4571 306.8788 43.2519 -22583.9711 1469.0189 2.9353 0.0000 4306.6425 -15532.1222 310.4206 -15514.3610 -15514.6904 310.9907 PRESSURE: 128900 0 0 0 0 0 0 0 0 0 GPRESSURE: 128900 0 0 0 0 0 0 0 0 0 PRESSAVG: 128900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128900 0 0 0 0 0 0 0 0 0 ENERGY: 128900 213.6036 726.5984 297.8095 36.6252 -22703.8502 1571.9690 2.8535 0.0000 4321.8895 -15532.5015 311.5195 -15514.4847 -15515.0197 312.1656 PRESSURE: 128950 0 0 0 0 0 0 0 0 0 GPRESSURE: 128950 0 0 0 0 0 0 0 0 0 PRESSAVG: 128950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128950 0 0 0 0 0 0 0 0 0 ENERGY: 128950 245.3680 697.5446 315.4199 40.9427 -22780.5560 1619.7010 4.2270 0.0000 4324.2962 -15533.0565 311.6930 -15515.1849 -15515.0211 315.1125 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 18319.8, 0.142316/step Wall: 18339.9, 0.142299/step, 14.6647 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 129000 246.0077 683.9699 307.7655 43.5390 -22813.3135 1605.2393 5.3707 0.0000 4387.5863 -15533.8351 316.2549 -15516.1456 -15515.0228 314.4351 PRESSURE: 129050 0 0 0 0 0 0 0 0 0 GPRESSURE: 129050 0 0 0 0 0 0 0 0 0 PRESSAVG: 129050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129050 0 0 0 0 0 0 0 0 0 ENERGY: 129050 242.2863 677.5970 312.1603 46.1087 -22790.5370 1612.7859 5.4596 0.0000 4361.0951 -15533.0443 314.3455 -15515.0669 -15515.1723 315.6448 PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 231.5037 681.7869 308.5982 43.1645 -22923.1421 1722.0888 5.8779 0.0000 4395.5783 -15534.5436 316.8310 -15516.9217 -15515.4549 313.3061 PRESSURE: 129150 0 0 0 0 0 0 0 0 0 GPRESSURE: 129150 0 0 0 0 0 0 0 0 0 PRESSAVG: 129150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129150 0 0 0 0 0 0 0 0 0 ENERGY: 129150 230.5258 723.6174 305.5132 40.4292 -22894.5254 1706.1606 4.1365 0.0000 4351.3833 -15532.7594 313.6454 -15514.5432 -15514.9296 313.7078 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 ENERGY: 129200 238.7373 703.8082 305.3350 36.0514 -22808.1896 1669.6052 5.4341 0.0000 4315.8997 -15533.3187 311.0878 -15515.4732 -15514.8549 314.1927 PRESSURE: 129250 0 0 0 0 0 0 0 0 0 GPRESSURE: 129250 0 0 0 0 0 0 0 0 0 PRESSAVG: 129250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129250 0 0 0 0 0 0 0 0 0 ENERGY: 129250 223.6683 714.9651 289.4214 42.4425 -22851.2044 1677.1263 5.1789 0.0000 4365.2433 -15533.1587 314.6445 -15515.2127 -15515.3714 312.9853 PRESSURE: 129300 0 0 0 0 0 0 0 0 0 GPRESSURE: 129300 0 0 0 0 0 0 0 0 0 PRESSAVG: 129300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129300 0 0 0 0 0 0 0 0 0 ENERGY: 129300 249.3835 689.7874 296.2684 39.2507 -22757.3497 1568.9922 7.5998 0.0000 4373.0759 -15532.9920 315.2090 -15514.8841 -15515.5066 314.9801 PRESSURE: 129350 0 0 0 0 0 0 0 0 0 GPRESSURE: 129350 0 0 0 0 0 0 0 0 0 PRESSAVG: 129350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129350 0 0 0 0 0 0 0 0 0 ENERGY: 129350 232.5276 692.9461 303.6545 39.7005 -22855.7302 1577.4336 1.2953 0.0000 4475.0418 -15533.1308 322.5587 -15514.8694 -15515.6053 315.0552 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 ENERGY: 129400 243.8784 687.0904 297.6599 38.7681 -22859.7086 1704.1262 5.9928 0.0000 4349.1923 -15533.0005 313.4875 -15514.5911 -15515.2061 314.9953 PRESSURE: 129450 0 0 0 0 0 0 0 0 0 GPRESSURE: 129450 0 0 0 0 0 0 0 0 0 PRESSAVG: 129450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129450 0 0 0 0 0 0 0 0 0 ENERGY: 129450 236.7547 741.4412 302.1110 39.6528 -22710.8684 1518.2872 2.8996 0.0000 4336.4651 -15533.2568 312.5702 -15515.1111 -15514.8274 313.3713 PRESSURE: 129500 0 0 0 0 0 0 0 0 0 GPRESSURE: 129500 0 0 0 0 0 0 0 0 0 PRESSAVG: 129500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129500 0 0 0 0 0 0 0 0 0 TIMING: 129500 CPU: 18390.5, 0.141492/step Wall: 18410.6, 0.141478/step, 14.5604 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 129500 234.2712 684.4871 297.0984 45.9645 -22888.1022 1721.2284 4.4407 0.0000 4367.4012 -15533.2107 314.8000 -15514.7484 -15515.3027 314.5426 PRESSURE: 129550 0 0 0 0 0 0 0 0 0 GPRESSURE: 129550 0 0 0 0 0 0 0 0 0 PRESSAVG: 129550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129550 0 0 0 0 0 0 0 0 0 ENERGY: 129550 232.4737 693.8317 301.8359 35.5862 -22831.7517 1688.4516 1.8516 0.0000 4344.1487 -15533.5724 313.1240 -15515.3821 -15515.1807 316.1331 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 ENERGY: 129600 236.9963 702.3603 297.7799 41.9790 -22853.2363 1673.0851 3.6448 0.0000 4364.1918 -15533.1992 314.5687 -15514.6781 -15515.3160 314.6960 PRESSURE: 129650 0 0 0 0 0 0 0 0 0 GPRESSURE: 129650 0 0 0 0 0 0 0 0 0 PRESSAVG: 129650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129650 0 0 0 0 0 0 0 0 0 ENERGY: 129650 234.5706 708.9350 295.6045 44.0421 -22807.0823 1664.4070 3.7234 0.0000 4321.4412 -15534.3585 311.4872 -15516.3402 -15515.0202 314.3458 PRESSURE: 129700 0 0 0 0 0 0 0 0 0 GPRESSURE: 129700 0 0 0 0 0 0 0 0 0 PRESSAVG: 129700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129700 0 0 0 0 0 0 0 0 0 ENERGY: 129700 253.3143 699.7633 297.6085 41.7135 -22790.2281 1624.2071 6.2400 0.0000 4333.6477 -15533.7337 312.3671 -15515.5149 -15515.0650 314.0912 PRESSURE: 129750 0 0 0 0 0 0 0 0 0 GPRESSURE: 129750 0 0 0 0 0 0 0 0 0 PRESSAVG: 129750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129750 0 0 0 0 0 0 0 0 0 ENERGY: 129750 258.4763 667.3821 288.4531 49.9936 -22757.7516 1558.6240 4.9534 0.0000 4395.7910 -15534.0782 316.8463 -15515.8652 -15515.1602 314.3666 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 ENERGY: 129800 238.1052 664.7979 303.0046 42.1830 -23013.7803 1744.8233 2.0403 0.0000 4485.3111 -15533.5149 323.2989 -15514.6384 -15515.7196 318.2436 PRESSURE: 129850 0 0 0 0 0 0 0 0 0 GPRESSURE: 129850 0 0 0 0 0 0 0 0 0 PRESSAVG: 129850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129850 0 0 0 0 0 0 0 0 0 ENERGY: 129850 250.6782 690.4208 305.9279 30.9948 -22850.8551 1647.5267 4.9867 0.0000 4385.4917 -15534.8283 316.1040 -15516.6022 -15514.8098 317.0541 PRESSURE: 129900 0 0 0 0 0 0 0 0 0 GPRESSURE: 129900 0 0 0 0 0 0 0 0 0 PRESSAVG: 129900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129900 0 0 0 0 0 0 0 0 0 ENERGY: 129900 207.7463 715.8371 298.6715 47.5013 -22812.6990 1618.4054 8.5569 0.0000 4382.0891 -15533.8913 315.8587 -15515.0343 -15515.4248 315.4827 PRESSURE: 129950 0 0 0 0 0 0 0 0 0 GPRESSURE: 129950 0 0 0 0 0 0 0 0 0 PRESSAVG: 129950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129950 0 0 0 0 0 0 0 0 0 ENERGY: 129950 253.1653 711.3348 286.0180 49.0598 -22814.1564 1592.1332 3.6583 0.0000 4384.6021 -15534.1847 316.0398 -15515.4722 -15515.2651 316.4185 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 18461.7, 0.142308/step Wall: 18481.8, 0.142287/step, 14.624 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130000 234.8245 673.0974 301.3097 41.0078 -22933.1593 1749.0034 6.2472 0.0000 4393.3320 -15534.3373 316.6691 -15515.9278 -15514.9214 315.9815 PRESSURE: 130050 0 0 0 0 0 0 0 0 0 GPRESSURE: 130050 0 0 0 0 0 0 0 0 0 PRESSAVG: 130050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130050 0 0 0 0 0 0 0 0 0 ENERGY: 130050 232.3975 727.8036 299.4540 38.7071 -22751.4426 1467.2263 4.4738 0.0000 4446.8498 -15534.5303 320.5266 -15516.3601 -15515.0265 315.9007 PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 226.2814 722.2965 294.2755 38.0859 -22832.2108 1654.0729 1.7509 0.0000 4361.2338 -15534.2139 314.3555 -15515.7394 -15515.3100 315.3451 PRESSURE: 130150 0 0 0 0 0 0 0 0 0 GPRESSURE: 130150 0 0 0 0 0 0 0 0 0 PRESSAVG: 130150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130150 0 0 0 0 0 0 0 0 0 ENERGY: 130150 223.0188 712.0529 303.3336 44.8981 -22823.4910 1638.0584 2.1103 0.0000 4366.7818 -15533.2370 314.7554 -15514.3438 -15515.1530 317.7601 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 ENERGY: 130200 234.7995 717.5824 289.1881 32.8752 -22735.4055 1577.8342 3.6476 0.0000 4346.2639 -15533.2146 313.2764 -15514.4045 -15515.1732 314.1711 PRESSURE: 130250 0 0 0 0 0 0 0 0 0 GPRESSURE: 130250 0 0 0 0 0 0 0 0 0 PRESSAVG: 130250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130250 0 0 0 0 0 0 0 0 0 ENERGY: 130250 223.5602 722.9196 293.2272 40.9093 -22714.4609 1560.0554 4.3089 0.0000 4336.5094 -15532.9709 312.5733 -15514.2416 -15515.0794 312.1639 PRESSURE: 130300 0 0 0 0 0 0 0 0 0 GPRESSURE: 130300 0 0 0 0 0 0 0 0 0 PRESSAVG: 130300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130300 0 0 0 0 0 0 0 0 0 ENERGY: 130300 245.2040 724.7327 308.2356 41.1066 -22801.5952 1615.3477 2.5798 0.0000 4330.1172 -15534.2716 312.1126 -15515.9700 -15515.1118 313.3198 PRESSURE: 130350 0 0 0 0 0 0 0 0 0 GPRESSURE: 130350 0 0 0 0 0 0 0 0 0 PRESSAVG: 130350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130350 0 0 0 0 0 0 0 0 0 ENERGY: 130350 241.9933 724.4986 304.6578 40.4347 -22703.3939 1538.9733 3.3397 0.0000 4317.4756 -15532.0209 311.2014 -15513.0460 -15514.9965 314.1156 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 ENERGY: 130400 229.1976 728.9176 305.0801 42.5048 -22879.9583 1638.1700 3.8187 0.0000 4399.0088 -15533.2607 317.0783 -15514.5224 -15515.1233 313.9912 PRESSURE: 130450 0 0 0 0 0 0 0 0 0 GPRESSURE: 130450 0 0 0 0 0 0 0 0 0 PRESSAVG: 130450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130450 0 0 0 0 0 0 0 0 0 ENERGY: 130450 235.1777 690.6863 316.0227 40.8163 -22871.1120 1694.8367 4.6537 0.0000 4355.2689 -15533.6498 313.9255 -15515.1591 -15514.7384 316.5328 PRESSURE: 130500 0 0 0 0 0 0 0 0 0 GPRESSURE: 130500 0 0 0 0 0 0 0 0 0 PRESSAVG: 130500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130500 0 0 0 0 0 0 0 0 0 TIMING: 130500 CPU: 18532.6, 0.141784/step Wall: 18553, 0.14243/step, 14.6188 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 130500 242.8615 687.7202 306.9276 39.7282 -22828.1415 1639.3015 5.5394 0.0000 4371.7445 -15534.3187 315.1131 -15515.9011 -15515.1627 315.1182 PRESSURE: 130550 0 0 0 0 0 0 0 0 0 GPRESSURE: 130550 0 0 0 0 0 0 0 0 0 PRESSAVG: 130550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130550 0 0 0 0 0 0 0 0 0 ENERGY: 130550 243.9128 722.4718 311.3356 39.5340 -22703.6758 1549.2248 3.4118 0.0000 4301.3606 -15532.4245 310.0398 -15513.5102 -15514.7737 315.6576 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 ENERGY: 130600 261.9849 691.4969 289.4211 46.1021 -22653.6771 1536.8101 4.4502 0.0000 4291.2009 -15532.2109 309.3075 -15513.4178 -15514.8892 311.9470 PRESSURE: 130650 0 0 0 0 0 0 0 0 0 GPRESSURE: 130650 0 0 0 0 0 0 0 0 0 PRESSAVG: 130650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130650 0 0 0 0 0 0 0 0 0 ENERGY: 130650 233.0381 716.1776 299.1077 44.8090 -22820.8061 1609.5329 3.8615 0.0000 4380.6125 -15533.6668 315.7523 -15515.2477 -15515.3054 315.3189 PRESSURE: 130700 0 0 0 0 0 0 0 0 0 GPRESSURE: 130700 0 0 0 0 0 0 0 0 0 PRESSAVG: 130700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130700 0 0 0 0 0 0 0 0 0 ENERGY: 130700 222.6224 740.6967 301.4150 38.2521 -22796.3253 1648.0671 6.4809 0.0000 4304.9921 -15533.7989 310.3016 -15515.3674 -15515.0032 314.8347 PRESSURE: 130750 0 0 0 0 0 0 0 0 0 GPRESSURE: 130750 0 0 0 0 0 0 0 0 0 PRESSAVG: 130750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130750 0 0 0 0 0 0 0 0 0 ENERGY: 130750 236.8875 702.6731 301.2385 40.3635 -22737.7730 1580.1271 5.8631 0.0000 4337.3343 -15533.2859 312.6328 -15514.7727 -15515.1030 312.2623 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 ENERGY: 130800 237.3709 693.9621 306.4335 44.2496 -22832.3447 1623.1519 3.2139 0.0000 4389.2452 -15534.7176 316.3745 -15516.7164 -15515.2885 312.9189 PRESSURE: 130850 0 0 0 0 0 0 0 0 0 GPRESSURE: 130850 0 0 0 0 0 0 0 0 0 PRESSAVG: 130850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130850 0 0 0 0 0 0 0 0 0 ENERGY: 130850 226.6711 729.2756 306.7249 39.0604 -22702.1277 1502.6335 4.3380 0.0000 4359.2302 -15534.1940 314.2110 -15516.0124 -15515.4953 311.7152 PRESSURE: 130900 0 0 0 0 0 0 0 0 0 GPRESSURE: 130900 0 0 0 0 0 0 0 0 0 PRESSAVG: 130900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130900 0 0 0 0 0 0 0 0 0 ENERGY: 130900 240.8738 710.4892 291.1971 42.7845 -22804.2713 1655.0574 4.0324 0.0000 4326.5389 -15533.2982 311.8547 -15514.8595 -15514.8688 313.9756 PRESSURE: 130950 0 0 0 0 0 0 0 0 0 GPRESSURE: 130950 0 0 0 0 0 0 0 0 0 PRESSAVG: 130950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130950 0 0 0 0 0 0 0 0 0 ENERGY: 130950 214.9135 730.3881 288.5000 49.6887 -22751.1771 1570.6315 2.9833 0.0000 4360.3989 -15533.6731 314.2953 -15515.2095 -15514.8471 314.3827 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 TIMING: 131000 CPU: 18603.9, 0.142594/step Wall: 18624.3, 0.142573/step, 14.6138 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 131000 239.5454 716.2143 297.3332 33.8161 -22675.7252 1554.3316 4.3734 0.0000 4297.2831 -15532.8281 309.7459 -15514.4129 -15514.7026 312.2354 PRESSURE: 131050 0 0 0 0 0 0 0 0 0 GPRESSURE: 131050 0 0 0 0 0 0 0 0 0 PRESSAVG: 131050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131050 0 0 0 0 0 0 0 0 0 ENERGY: 131050 235.9497 684.6711 300.7867 31.8130 -22856.6197 1716.1176 9.0128 0.0000 4344.4801 -15533.7889 313.1479 -15515.3595 -15515.1785 313.8372 PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 234.6990 721.7592 299.1894 45.5163 -22761.7382 1597.3616 9.1277 0.0000 4321.7818 -15532.3032 311.5118 -15513.6761 -15514.5809 313.9374 PRESSURE: 131150 0 0 0 0 0 0 0 0 0 GPRESSURE: 131150 0 0 0 0 0 0 0 0 0 PRESSAVG: 131150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131150 0 0 0 0 0 0 0 0 0 ENERGY: 131150 243.6476 682.2558 299.9980 46.3331 -22592.4947 1491.1455 1.6629 0.0000 4294.0022 -15533.4496 309.5094 -15515.2142 -15514.9986 312.0982 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 ENERGY: 131200 241.1215 700.5704 298.9803 45.4686 -22884.7075 1676.7069 4.6264 0.0000 4384.5084 -15532.7250 316.0331 -15513.9141 -15514.8604 314.7823 PRESSURE: 131250 0 0 0 0 0 0 0 0 0 GPRESSURE: 131250 0 0 0 0 0 0 0 0 0 PRESSAVG: 131250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131250 0 0 0 0 0 0 0 0 0 ENERGY: 131250 219.4559 757.1530 301.7043 41.2272 -22855.8585 1626.1984 3.6747 0.0000 4374.0488 -15532.3961 315.2792 -15513.6668 -15514.6301 315.6561 PRESSURE: 131300 0 0 0 0 0 0 0 0 0 GPRESSURE: 131300 0 0 0 0 0 0 0 0 0 PRESSAVG: 131300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131300 0 0 0 0 0 0 0 0 0 ENERGY: 131300 232.0234 711.8152 311.3570 39.8056 -22821.8662 1630.1840 2.8906 0.0000 4360.8859 -15532.9043 314.3304 -15514.2007 -15515.0636 317.2812 PRESSURE: 131350 0 0 0 0 0 0 0 0 0 GPRESSURE: 131350 0 0 0 0 0 0 0 0 0 PRESSAVG: 131350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131350 0 0 0 0 0 0 0 0 0 ENERGY: 131350 240.8531 697.7198 300.9746 45.3193 -22722.9461 1570.9425 3.6288 0.0000 4329.7909 -15533.7172 312.0891 -15515.3061 -15515.2947 312.9412 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 ENERGY: 131400 238.8847 710.4100 315.3640 50.4200 -22716.3384 1557.9016 11.7338 0.0000 4297.8941 -15533.7302 309.7900 -15515.2061 -15515.0239 311.9542 PRESSURE: 131450 0 0 0 0 0 0 0 0 0 GPRESSURE: 131450 0 0 0 0 0 0 0 0 0 PRESSAVG: 131450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131450 0 0 0 0 0 0 0 0 0 ENERGY: 131450 221.9515 745.4048 292.3410 47.4548 -22849.0777 1685.0771 3.4160 0.0000 4320.3850 -15533.0475 311.4111 -15514.0921 -15515.0847 313.2049 PRESSURE: 131500 0 0 0 0 0 0 0 0 0 GPRESSURE: 131500 0 0 0 0 0 0 0 0 0 PRESSAVG: 131500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131500 0 0 0 0 0 0 0 0 0 TIMING: 131500 CPU: 18674.7, 0.141644/step Wall: 18695.1, 0.141624/step, 14.4967 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 131500 224.8761 720.5145 319.5119 42.4569 -22832.6425 1631.2554 5.0548 0.0000 4354.8250 -15534.1479 313.8935 -15515.4201 -15515.3571 315.4465 PRESSURE: 131550 0 0 0 0 0 0 0 0 0 GPRESSURE: 131550 0 0 0 0 0 0 0 0 0 PRESSAVG: 131550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131550 0 0 0 0 0 0 0 0 0 ENERGY: 131550 228.2012 714.6639 294.6587 43.8504 -22698.0477 1549.1093 4.7117 0.0000 4329.9216 -15532.9308 312.0985 -15514.0811 -15514.8335 313.5873 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 ENERGY: 131600 225.2845 736.4853 309.6136 39.1255 -22656.7271 1413.5958 4.7707 0.0000 4394.5864 -15533.2654 316.7595 -15514.9809 -15514.2808 315.2018 PRESSURE: 131650 0 0 0 0 0 0 0 0 0 GPRESSURE: 131650 0 0 0 0 0 0 0 0 0 PRESSAVG: 131650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131650 0 0 0 0 0 0 0 0 0 ENERGY: 131650 222.4977 712.1679 303.6269 46.1126 -22870.4180 1614.9654 4.5814 0.0000 4432.5758 -15533.8904 319.4978 -15515.4911 -15515.3262 316.0419 PRESSURE: 131700 0 0 0 0 0 0 0 0 0 GPRESSURE: 131700 0 0 0 0 0 0 0 0 0 PRESSAVG: 131700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131700 0 0 0 0 0 0 0 0 0 ENERGY: 131700 241.2068 699.3866 303.8607 43.1319 -22837.2923 1581.3062 2.3214 0.0000 4432.9187 -15533.1599 319.5225 -15514.5485 -15515.0687 318.3970 PRESSURE: 131750 0 0 0 0 0 0 0 0 0 GPRESSURE: 131750 0 0 0 0 0 0 0 0 0 PRESSAVG: 131750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131750 0 0 0 0 0 0 0 0 0 ENERGY: 131750 232.2568 738.4747 308.7530 43.7258 -22940.9592 1764.6804 4.7325 0.0000 4315.0972 -15533.2389 311.0300 -15514.4998 -15515.4101 316.7107 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 ENERGY: 131800 254.8652 712.5295 301.5725 45.9062 -22805.6277 1616.9244 1.9771 0.0000 4339.4527 -15532.4001 312.7855 -15513.4943 -15514.7810 313.2593 PRESSURE: 131850 0 0 0 0 0 0 0 0 0 GPRESSURE: 131850 0 0 0 0 0 0 0 0 0 PRESSAVG: 131850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131850 0 0 0 0 0 0 0 0 0 ENERGY: 131850 238.8461 718.4726 311.2913 36.8124 -22878.2404 1641.3545 3.3479 0.0000 4393.4060 -15534.7095 316.6744 -15516.4266 -15515.1593 314.5464 PRESSURE: 131900 0 0 0 0 0 0 0 0 0 GPRESSURE: 131900 0 0 0 0 0 0 0 0 0 PRESSAVG: 131900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131900 0 0 0 0 0 0 0 0 0 ENERGY: 131900 222.7445 707.0547 300.8540 38.1405 -22641.6115 1448.3749 4.7171 0.0000 4385.7164 -15534.0093 316.1202 -15515.9089 -15514.7533 315.6273 PRESSURE: 131950 0 0 0 0 0 0 0 0 0 GPRESSURE: 131950 0 0 0 0 0 0 0 0 0 PRESSAVG: 131950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131950 0 0 0 0 0 0 0 0 0 ENERGY: 131950 259.7239 705.3596 299.7477 38.7791 -22794.8292 1701.9684 2.9050 0.0000 4253.6475 -15532.6979 306.6007 -15514.0308 -15515.1052 313.8673 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 18745.8, 0.142218/step Wall: 18766.2, 0.1422/step, 14.536 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 132000 238.5322 708.4995 303.8360 50.5091 -22795.1260 1651.0663 3.0460 0.0000 4307.8082 -15531.8286 310.5046 -15513.1993 -15514.4762 314.8774 PRESSURE: 132050 0 0 0 0 0 0 0 0 0 GPRESSURE: 132050 0 0 0 0 0 0 0 0 0 PRESSAVG: 132050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132050 0 0 0 0 0 0 0 0 0 ENERGY: 132050 243.6673 698.6529 287.9921 38.3297 -22747.2719 1586.8547 2.9231 0.0000 4354.1359 -15534.7161 313.8439 -15516.8713 -15515.3027 314.2557 PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 227.5871 722.1082 287.8414 37.9716 -22806.0504 1580.1459 1.8334 0.0000 4414.8410 -15533.7219 318.2194 -15515.2684 -15515.1649 313.6609 PRESSURE: 132150 0 0 0 0 0 0 0 0 0 GPRESSURE: 132150 0 0 0 0 0 0 0 0 0 PRESSAVG: 132150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132150 0 0 0 0 0 0 0 0 0 ENERGY: 132150 243.4874 699.9407 302.8483 49.9851 -22879.2052 1629.2372 5.3924 0.0000 4414.5985 -15533.7156 318.2020 -15515.2329 -15515.3311 316.8912 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 ENERGY: 132200 223.4335 780.6872 288.4936 42.2872 -22732.4900 1529.6952 6.9707 0.0000 4327.7656 -15533.1570 311.9431 -15514.8978 -15514.3575 312.9477 PRESSURE: 132250 0 0 0 0 0 0 0 0 0 GPRESSURE: 132250 0 0 0 0 0 0 0 0 0 PRESSAVG: 132250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132250 0 0 0 0 0 0 0 0 0 ENERGY: 132250 207.8944 691.6970 291.9479 47.5333 -22722.0376 1536.8352 2.4369 0.0000 4408.0195 -15535.6734 317.7278 -15518.2653 -15514.8664 313.4591 PRESSURE: 132300 0 0 0 0 0 0 0 0 0 GPRESSURE: 132300 0 0 0 0 0 0 0 0 0 PRESSAVG: 132300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132300 0 0 0 0 0 0 0 0 0 ENERGY: 132300 253.0966 697.2098 294.1795 38.8308 -22932.4514 1730.1016 4.0700 0.0000 4381.1169 -15533.8461 315.7886 -15515.3705 -15515.3107 314.1072 PRESSURE: 132350 0 0 0 0 0 0 0 0 0 GPRESSURE: 132350 0 0 0 0 0 0 0 0 0 PRESSAVG: 132350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132350 0 0 0 0 0 0 0 0 0 ENERGY: 132350 256.7076 719.2656 305.3512 45.9776 -22836.3290 1572.3499 3.5714 0.0000 4400.6130 -15532.4927 317.1939 -15513.7092 -15514.6598 319.4748 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 ENERGY: 132400 230.3124 746.2468 308.2525 46.9250 -22805.1237 1630.3856 1.7940 0.0000 4309.5870 -15531.6204 310.6328 -15512.8168 -15514.0579 315.2494 PRESSURE: 132450 0 0 0 0 0 0 0 0 0 GPRESSURE: 132450 0 0 0 0 0 0 0 0 0 PRESSAVG: 132450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132450 0 0 0 0 0 0 0 0 0 ENERGY: 132450 266.1497 722.2121 293.5914 49.7437 -22905.9966 1640.9277 2.6810 0.0000 4398.5163 -15532.1749 317.0428 -15513.2268 -15514.9697 315.8385 PRESSURE: 132500 0 0 0 0 0 0 0 0 0 GPRESSURE: 132500 0 0 0 0 0 0 0 0 0 PRESSAVG: 132500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132500 0 0 0 0 0 0 0 0 0 TIMING: 132500 CPU: 18816.9, 0.142102/step Wall: 18837.5, 0.142747/step, 14.5721 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 132500 251.3024 721.4521 288.8561 50.1259 -22958.4869 1716.3629 2.7571 0.0000 4394.6914 -15532.9389 316.7671 -15513.9497 -15515.1933 316.2733 PRESSURE: 132550 0 0 0 0 0 0 0 0 0 GPRESSURE: 132550 0 0 0 0 0 0 0 0 0 PRESSAVG: 132550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132550 0 0 0 0 0 0 0 0 0 ENERGY: 132550 244.4337 700.3839 300.2199 49.3050 -22721.2086 1575.6853 2.9924 0.0000 4315.9531 -15532.2353 311.0917 -15513.3928 -15514.3193 314.6199 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 ENERGY: 132600 246.6764 726.6204 282.3292 42.7951 -22698.4999 1535.7887 4.2427 0.0000 4327.2909 -15532.7564 311.9089 -15514.0160 -15515.1109 313.5887 PRESSURE: 132650 0 0 0 0 0 0 0 0 0 GPRESSURE: 132650 0 0 0 0 0 0 0 0 0 PRESSAVG: 132650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132650 0 0 0 0 0 0 0 0 0 ENERGY: 132650 245.1462 727.1065 295.4371 41.9632 -22780.9879 1563.1608 1.8385 0.0000 4371.7949 -15534.5408 315.1167 -15516.3917 -15515.1391 313.1725 PRESSURE: 132700 0 0 0 0 0 0 0 0 0 GPRESSURE: 132700 0 0 0 0 0 0 0 0 0 PRESSAVG: 132700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132700 0 0 0 0 0 0 0 0 0 ENERGY: 132700 219.5882 747.0709 296.2691 45.8159 -22872.9247 1633.7710 2.0326 0.0000 4394.8235 -15533.5534 316.7766 -15514.8095 -15515.3585 316.7509 PRESSURE: 132750 0 0 0 0 0 0 0 0 0 GPRESSURE: 132750 0 0 0 0 0 0 0 0 0 PRESSAVG: 132750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132750 0 0 0 0 0 0 0 0 0 ENERGY: 132750 253.6390 718.4577 301.6259 49.2561 -22760.3406 1550.0234 2.8176 0.0000 4350.7926 -15533.7284 313.6029 -15514.9954 -15514.7116 316.3837 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 ENERGY: 132800 240.8790 687.6061 292.2943 40.5744 -22770.7963 1648.3467 6.7341 0.0000 4320.2990 -15534.0627 311.4049 -15515.4802 -15514.9194 314.4606 PRESSURE: 132850 0 0 0 0 0 0 0 0 0 GPRESSURE: 132850 0 0 0 0 0 0 0 0 0 PRESSAVG: 132850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132850 0 0 0 0 0 0 0 0 0 ENERGY: 132850 242.0442 713.3991 296.5438 47.6533 -22733.1818 1577.8399 4.3666 0.0000 4317.9046 -15533.4303 311.2323 -15514.9066 -15514.4524 312.3415 PRESSURE: 132900 0 0 0 0 0 0 0 0 0 GPRESSURE: 132900 0 0 0 0 0 0 0 0 0 PRESSAVG: 132900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132900 0 0 0 0 0 0 0 0 0 ENERGY: 132900 236.6528 698.7271 291.3933 50.6367 -22800.8971 1641.8823 3.1799 0.0000 4344.2707 -15534.1543 313.1328 -15516.0091 -15514.7133 311.7292 PRESSURE: 132950 0 0 0 0 0 0 0 0 0 GPRESSURE: 132950 0 0 0 0 0 0 0 0 0 PRESSAVG: 132950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132950 0 0 0 0 0 0 0 0 0 ENERGY: 132950 222.0489 745.3529 297.7695 38.6726 -22821.0052 1652.5784 3.8007 0.0000 4327.3717 -15533.4105 311.9147 -15514.9076 -15514.9266 313.0596 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 18887.7, 0.141668/step Wall: 18908.4, 0.141648/step, 14.4402 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 133000 254.2032 709.9771 299.6332 44.8026 -22805.7649 1600.7357 4.6957 0.0000 4358.4119 -15533.3054 314.1521 -15514.8168 -15514.4670 313.4118 PRESSURE: 133050 0 0 0 0 0 0 0 0 0 GPRESSURE: 133050 0 0 0 0 0 0 0 0 0 PRESSAVG: 133050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133050 0 0 0 0 0 0 0 0 0 ENERGY: 133050 238.1259 693.8126 309.2779 45.8472 -22865.9255 1633.0844 2.6729 0.0000 4408.8562 -15534.2484 317.7881 -15515.8857 -15514.9241 314.0226 PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 248.2529 748.5822 291.8545 38.6536 -22764.4821 1585.1162 4.2325 0.0000 4314.5183 -15533.2719 310.9882 -15514.5822 -15515.0345 311.7897 PRESSURE: 133150 0 0 0 0 0 0 0 0 0 GPRESSURE: 133150 0 0 0 0 0 0 0 0 0 PRESSAVG: 133150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133150 0 0 0 0 0 0 0 0 0 ENERGY: 133150 257.7478 731.3114 297.0941 41.4680 -22769.7335 1643.6726 3.4630 0.0000 4262.2157 -15532.7609 307.2183 -15513.8550 -15514.8250 311.6084 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 ENERGY: 133200 244.4852 696.3238 297.5971 45.9121 -22808.9995 1662.1166 6.6970 0.0000 4321.2356 -15534.6322 311.4724 -15516.2891 -15515.1157 312.1751 PRESSURE: 133250 0 0 0 0 0 0 0 0 0 GPRESSURE: 133250 0 0 0 0 0 0 0 0 0 PRESSAVG: 133250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133250 0 0 0 0 0 0 0 0 0 ENERGY: 133250 240.4790 679.5618 306.8463 44.7658 -22713.9396 1640.7582 4.7227 0.0000 4262.0344 -15534.7714 307.2052 -15516.7215 -15515.2206 312.6177 PRESSURE: 133300 0 0 0 0 0 0 0 0 0 GPRESSURE: 133300 0 0 0 0 0 0 0 0 0 PRESSAVG: 133300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133300 0 0 0 0 0 0 0 0 0 ENERGY: 133300 237.9830 754.1014 294.1363 43.9411 -22806.8889 1622.6111 5.6281 0.0000 4314.4332 -15534.0547 310.9821 -15515.5436 -15514.7894 311.8048 PRESSURE: 133350 0 0 0 0 0 0 0 0 0 GPRESSURE: 133350 0 0 0 0 0 0 0 0 0 PRESSAVG: 133350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133350 0 0 0 0 0 0 0 0 0 ENERGY: 133350 237.2017 728.2597 286.8004 41.0095 -22905.7128 1686.5663 7.0421 0.0000 4385.7432 -15533.0899 316.1221 -15514.2450 -15514.7440 314.2256 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 ENERGY: 133400 244.2818 726.3553 289.1337 43.7716 -22839.0147 1626.8312 4.7018 0.0000 4371.2110 -15532.7284 315.0746 -15513.7676 -15514.8474 316.6512 PRESSURE: 133450 0 0 0 0 0 0 0 0 0 GPRESSURE: 133450 0 0 0 0 0 0 0 0 0 PRESSAVG: 133450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133450 0 0 0 0 0 0 0 0 0 ENERGY: 133450 232.6978 730.6217 281.1874 39.5208 -22819.1003 1659.3365 7.8541 0.0000 4335.5278 -15532.3541 312.5026 -15513.0267 -15515.4196 315.1614 PRESSURE: 133500 0 0 0 0 0 0 0 0 0 GPRESSURE: 133500 0 0 0 0 0 0 0 0 0 PRESSAVG: 133500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133500 0 0 0 0 0 0 0 0 0 TIMING: 133500 CPU: 18958.5, 0.14152/step Wall: 18979.1, 0.141508/step, 14.4063 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 133500 238.7888 729.2962 298.5001 42.6190 -22822.3007 1597.7269 7.6227 0.0000 4374.2807 -15533.4663 315.2959 -15514.7643 -15514.8498 315.9554 PRESSURE: 133550 0 0 0 0 0 0 0 0 0 GPRESSURE: 133550 0 0 0 0 0 0 0 0 0 PRESSAVG: 133550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133550 0 0 0 0 0 0 0 0 0 ENERGY: 133550 265.0624 696.5285 298.8534 38.3305 -22915.7228 1598.5991 5.2749 0.0000 4479.0241 -15534.0500 322.8457 -15515.4809 -15515.0946 317.8153 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 ENERGY: 133600 244.7298 753.4940 289.4708 41.5487 -22750.1184 1522.4377 2.3161 0.0000 4363.0736 -15533.0476 314.4881 -15514.4658 -15514.7892 316.5139 PRESSURE: 133650 0 0 0 0 0 0 0 0 0 GPRESSURE: 133650 0 0 0 0 0 0 0 0 0 PRESSAVG: 133650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133650 0 0 0 0 0 0 0 0 0 ENERGY: 133650 243.0617 722.9486 298.4422 40.8177 -22762.0188 1587.7111 3.5638 0.0000 4333.0754 -15532.3981 312.3258 -15513.5026 -15514.8911 314.7668 PRESSURE: 133700 0 0 0 0 0 0 0 0 0 GPRESSURE: 133700 0 0 0 0 0 0 0 0 0 PRESSAVG: 133700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133700 0 0 0 0 0 0 0 0 0 ENERGY: 133700 253.5082 714.7637 300.4450 41.5956 -22974.8001 1691.2036 2.2163 0.0000 4436.3397 -15534.7281 319.7691 -15516.5535 -15514.9556 316.3248 PRESSURE: 133750 0 0 0 0 0 0 0 0 0 GPRESSURE: 133750 0 0 0 0 0 0 0 0 0 PRESSAVG: 133750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133750 0 0 0 0 0 0 0 0 0 ENERGY: 133750 249.4156 743.4078 309.4418 38.9051 -22922.1591 1653.6904 5.3750 0.0000 4388.5285 -15533.3950 316.3228 -15514.5823 -15515.1367 317.4877 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 ENERGY: 133800 245.9794 718.9254 308.0325 44.2037 -22817.5625 1561.2422 3.5866 0.0000 4401.7895 -15533.8033 317.2787 -15515.0559 -15515.1444 317.7512 PRESSURE: 133850 0 0 0 0 0 0 0 0 0 GPRESSURE: 133850 0 0 0 0 0 0 0 0 0 PRESSAVG: 133850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133850 0 0 0 0 0 0 0 0 0 ENERGY: 133850 248.7503 749.1663 306.0941 43.5853 -22915.3964 1634.7092 2.4908 0.0000 4397.3269 -15533.2735 316.9570 -15514.1824 -15514.8296 319.6103 PRESSURE: 133900 0 0 0 0 0 0 0 0 0 GPRESSURE: 133900 0 0 0 0 0 0 0 0 0 PRESSAVG: 133900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133900 0 0 0 0 0 0 0 0 0 ENERGY: 133900 259.2579 746.6505 299.7028 39.7255 -22879.8128 1627.2277 3.4688 0.0000 4370.9445 -15532.8350 315.0554 -15513.6717 -15514.6385 317.0354 PRESSURE: 133950 0 0 0 0 0 0 0 0 0 GPRESSURE: 133950 0 0 0 0 0 0 0 0 0 PRESSAVG: 133950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133950 0 0 0 0 0 0 0 0 0 ENERGY: 133950 237.1407 755.4878 287.2509 46.2310 -22857.3601 1593.2824 5.1568 0.0000 4399.0181 -15533.7924 317.0789 -15515.2796 -15514.8296 318.7707 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 TIMING: 134000 CPU: 19029.5, 0.14216/step Wall: 19050.2, 0.142139/step, 14.4508 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 134000 247.0622 730.2652 293.3870 47.0414 -22832.4691 1582.3668 3.3760 0.0000 4395.5538 -15533.4167 316.8292 -15515.0649 -15514.6264 315.3928 PRESSURE: 134050 0 0 0 0 0 0 0 0 0 GPRESSURE: 134050 0 0 0 0 0 0 0 0 0 PRESSAVG: 134050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134050 0 0 0 0 0 0 0 0 0 ENERGY: 134050 250.2152 748.4771 303.8933 36.4836 -22758.8628 1546.1509 2.2130 0.0000 4338.3750 -15533.0546 312.7078 -15514.3757 -15515.2740 313.3938 PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 237.0485 731.4857 295.7993 35.0049 -22806.0019 1609.9073 4.5499 0.0000 4358.2441 -15533.9622 314.1400 -15515.3328 -15515.4799 314.2963 PRESSURE: 134150 0 0 0 0 0 0 0 0 0 GPRESSURE: 134150 0 0 0 0 0 0 0 0 0 PRESSAVG: 134150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134150 0 0 0 0 0 0 0 0 0 ENERGY: 134150 250.6018 711.0360 308.8873 37.6402 -22740.5417 1553.0478 2.8814 0.0000 4342.5470 -15533.9001 313.0085 -15515.2145 -15515.2553 312.7425 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 ENERGY: 134200 262.3200 765.6191 295.2434 45.5338 -22866.0186 1622.4954 2.8433 0.0000 4338.3078 -15533.6559 312.7030 -15514.8527 -15515.2832 313.3916 PRESSURE: 134250 0 0 0 0 0 0 0 0 0 GPRESSURE: 134250 0 0 0 0 0 0 0 0 0 PRESSAVG: 134250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134250 0 0 0 0 0 0 0 0 0 ENERGY: 134250 236.2798 723.6369 309.3196 47.9828 -22879.7846 1649.2774 0.7977 0.0000 4379.3403 -15533.1502 315.6606 -15513.9491 -15515.1544 314.0039 PRESSURE: 134300 0 0 0 0 0 0 0 0 0 GPRESSURE: 134300 0 0 0 0 0 0 0 0 0 PRESSAVG: 134300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134300 0 0 0 0 0 0 0 0 0 ENERGY: 134300 238.4012 727.8466 297.5543 48.1362 -22810.2319 1603.1956 3.1459 0.0000 4358.4556 -15533.4965 314.1552 -15514.7085 -15514.8720 314.3789 PRESSURE: 134350 0 0 0 0 0 0 0 0 0 GPRESSURE: 134350 0 0 0 0 0 0 0 0 0 PRESSAVG: 134350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134350 0 0 0 0 0 0 0 0 0 ENERGY: 134350 240.7158 710.9278 296.9566 41.4018 -22997.6817 1724.6481 3.0032 0.0000 4444.1824 -15535.8460 320.3344 -15517.4392 -15515.5920 317.4754 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 ENERGY: 134400 240.9001 696.7832 306.2264 41.7550 -22865.9220 1628.8107 2.4900 0.0000 4414.6370 -15534.3195 318.2047 -15515.6909 -15514.8498 315.4083 PRESSURE: 134450 0 0 0 0 0 0 0 0 0 GPRESSURE: 134450 0 0 0 0 0 0 0 0 0 PRESSAVG: 134450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134450 0 0 0 0 0 0 0 0 0 ENERGY: 134450 260.1394 743.8592 302.7616 41.1462 -22843.4159 1546.4820 1.9038 0.0000 4414.1140 -15533.0096 318.1670 -15513.8552 -15514.8792 317.7026 PRESSURE: 134500 0 0 0 0 0 0 0 0 0 GPRESSURE: 134500 0 0 0 0 0 0 0 0 0 PRESSAVG: 134500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134500 0 0 0 0 0 0 0 0 0 TIMING: 134500 CPU: 19100.5, 0.141938/step Wall: 19121.5, 0.142579/step, 14.4757 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 134500 268.9235 733.2676 292.6944 41.9219 -22917.2866 1657.0531 2.4816 0.0000 4387.2420 -15533.7026 316.2301 -15514.8995 -15514.6794 317.0333 PRESSURE: 134550 0 0 0 0 0 0 0 0 0 GPRESSURE: 134550 0 0 0 0 0 0 0 0 0 PRESSAVG: 134550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134550 0 0 0 0 0 0 0 0 0 ENERGY: 134550 241.8231 725.2833 300.0992 44.0468 -22985.4020 1708.6871 2.5847 0.0000 4428.7216 -15534.1563 319.2199 -15515.4611 -15514.8595 318.2193 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 ENERGY: 134600 254.7255 734.6078 306.0000 45.7657 -22808.5980 1545.4256 3.3865 0.0000 4384.4598 -15534.2271 316.0296 -15515.7381 -15515.1915 315.9952 PRESSURE: 134650 0 0 0 0 0 0 0 0 0 GPRESSURE: 134650 0 0 0 0 0 0 0 0 0 PRESSAVG: 134650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134650 0 0 0 0 0 0 0 0 0 ENERGY: 134650 275.4680 682.1402 302.6831 36.8527 -22869.6113 1617.9941 3.4983 0.0000 4416.7023 -15534.2725 318.3536 -15515.6232 -15515.4038 315.7808 PRESSURE: 134700 0 0 0 0 0 0 0 0 0 GPRESSURE: 134700 0 0 0 0 0 0 0 0 0 PRESSAVG: 134700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134700 0 0 0 0 0 0 0 0 0 ENERGY: 134700 240.8741 693.3313 308.1623 42.5593 -22780.9777 1569.4988 5.3699 0.0000 4387.8370 -15533.3449 316.2730 -15514.6178 -15514.6642 315.1071 PRESSURE: 134750 0 0 0 0 0 0 0 0 0 GPRESSURE: 134750 0 0 0 0 0 0 0 0 0 PRESSAVG: 134750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134750 0 0 0 0 0 0 0 0 0 ENERGY: 134750 248.9273 742.1918 298.8860 43.8894 -22880.8914 1582.8699 5.4831 0.0000 4423.6349 -15535.0090 318.8533 -15516.6796 -15515.2906 315.4750 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 ENERGY: 134800 249.3261 723.0800 287.0401 43.5662 -22789.0115 1570.4887 2.7053 0.0000 4379.0698 -15533.7354 315.6411 -15514.9876 -15515.0928 315.9909 PRESSURE: 134850 0 0 0 0 0 0 0 0 0 GPRESSURE: 134850 0 0 0 0 0 0 0 0 0 PRESSAVG: 134850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134850 0 0 0 0 0 0 0 0 0 ENERGY: 134850 243.1142 743.9278 288.6141 44.4689 -22673.9036 1476.9764 1.2408 0.0000 4342.7616 -15532.7998 313.0240 -15514.0075 -15514.6187 314.7854 PRESSURE: 134900 0 0 0 0 0 0 0 0 0 GPRESSURE: 134900 0 0 0 0 0 0 0 0 0 PRESSAVG: 134900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134900 0 0 0 0 0 0 0 0 0 ENERGY: 134900 232.2168 700.8505 308.2080 40.5550 -22863.6391 1710.1802 6.9217 0.0000 4330.0391 -15534.6678 312.1070 -15516.2728 -15515.2860 312.6879 PRESSURE: 134950 0 0 0 0 0 0 0 0 0 GPRESSURE: 134950 0 0 0 0 0 0 0 0 0 PRESSAVG: 134950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134950 0 0 0 0 0 0 0 0 0 ENERGY: 134950 230.6665 712.6955 298.1547 45.8845 -22880.1547 1695.4385 5.0939 0.0000 4357.9398 -15534.2814 314.1180 -15515.7301 -15515.1384 315.4551 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 19171.7, 0.142414/step Wall: 19192.7, 0.142393/step, 14.4371 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 135000 225.8530 749.3337 306.4697 45.7167 -22929.8532 1705.7455 6.2840 0.0000 4357.0435 -15533.4072 314.0534 -15514.5958 -15514.8159 317.3597 PRESSURE: 135050 0 0 0 0 0 0 0 0 0 GPRESSURE: 135050 0 0 0 0 0 0 0 0 0 PRESSAVG: 135050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135050 0 0 0 0 0 0 0 0 0 ENERGY: 135050 250.9463 712.5259 297.0996 40.1863 -22874.7433 1703.2440 3.9983 0.0000 4333.6691 -15533.0737 312.3686 -15514.1968 -15514.6991 316.3341 PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 230.8242 723.1986 315.2407 42.0371 -22827.1842 1613.1894 7.0652 0.0000 4362.4434 -15533.1856 314.4427 -15514.3860 -15514.7107 317.0692 PRESSURE: 135150 0 0 0 0 0 0 0 0 0 GPRESSURE: 135150 0 0 0 0 0 0 0 0 0 PRESSAVG: 135150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135150 0 0 0 0 0 0 0 0 0 ENERGY: 135150 255.8418 713.2298 316.0161 36.3726 -22789.8695 1551.1890 4.6717 0.0000 4380.2014 -15532.3470 315.7226 -15513.0570 -15515.0283 315.7652 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 ENERGY: 135200 251.8661 721.4005 315.3761 44.2790 -22826.5917 1604.0238 3.2758 0.0000 4352.6020 -15533.7683 313.7333 -15515.0883 -15514.9816 315.5318 PRESSURE: 135250 0 0 0 0 0 0 0 0 0 GPRESSURE: 135250 0 0 0 0 0 0 0 0 0 PRESSAVG: 135250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135250 0 0 0 0 0 0 0 0 0 ENERGY: 135250 250.6258 734.9597 310.2910 41.6607 -22726.2613 1534.2659 4.0830 0.0000 4316.5426 -15533.8326 311.1341 -15515.4482 -15514.5840 312.8926 PRESSURE: 135300 0 0 0 0 0 0 0 0 0 GPRESSURE: 135300 0 0 0 0 0 0 0 0 0 PRESSAVG: 135300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135300 0 0 0 0 0 0 0 0 0 ENERGY: 135300 248.6761 709.8516 312.3344 52.0800 -22676.4819 1529.4869 4.3394 0.0000 4287.9529 -15531.7605 309.0734 -15512.8231 -15514.5043 314.1243 PRESSURE: 135350 0 0 0 0 0 0 0 0 0 GPRESSURE: 135350 0 0 0 0 0 0 0 0 0 PRESSAVG: 135350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135350 0 0 0 0 0 0 0 0 0 ENERGY: 135350 234.0367 731.8939 307.1664 42.9273 -22714.5799 1527.8871 5.2701 0.0000 4331.3240 -15534.0744 312.1996 -15515.7551 -15515.0849 312.5624 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 ENERGY: 135400 245.7445 692.0086 310.8200 43.6153 -22803.8162 1598.1158 6.2982 0.0000 4373.6838 -15533.5299 315.2529 -15515.0038 -15515.0625 314.4486 PRESSURE: 135450 0 0 0 0 0 0 0 0 0 GPRESSURE: 135450 0 0 0 0 0 0 0 0 0 PRESSAVG: 135450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135450 0 0 0 0 0 0 0 0 0 ENERGY: 135450 242.5558 724.8951 317.5213 41.0172 -22866.9959 1674.4153 6.3025 0.0000 4327.6426 -15532.6461 311.9342 -15513.7654 -15515.1603 314.5143 PRESSURE: 135500 0 0 0 0 0 0 0 0 0 GPRESSURE: 135500 0 0 0 0 0 0 0 0 0 PRESSAVG: 135500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135500 0 0 0 0 0 0 0 0 0 TIMING: 135500 CPU: 19242.8, 0.142206/step Wall: 19263.8, 0.142186/step, 14.3964 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 135500 250.5537 722.4155 312.1138 44.7914 -22874.2275 1630.5660 3.2850 0.0000 4376.3805 -15534.1216 315.4472 -15515.6171 -15515.2819 314.8140 PRESSURE: 135550 0 0 0 0 0 0 0 0 0 GPRESSURE: 135550 0 0 0 0 0 0 0 0 0 PRESSAVG: 135550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135550 0 0 0 0 0 0 0 0 0 ENERGY: 135550 245.3835 740.5530 308.7761 40.3967 -22736.8637 1539.5867 3.3055 0.0000 4325.6047 -15533.2575 311.7873 -15514.4742 -15514.9253 312.3254 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 ENERGY: 135600 237.5735 714.5928 318.8057 40.0206 -22859.8904 1640.7394 2.8351 0.0000 4371.4198 -15533.9035 315.0897 -15515.1174 -15515.2297 313.4755 PRESSURE: 135650 0 0 0 0 0 0 0 0 0 GPRESSURE: 135650 0 0 0 0 0 0 0 0 0 PRESSAVG: 135650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135650 0 0 0 0 0 0 0 0 0 ENERGY: 135650 222.8935 749.2842 303.7881 47.9697 -22848.5927 1626.0656 2.4689 0.0000 4363.1941 -15532.9287 314.4968 -15514.0328 -15514.6005 314.4301 PRESSURE: 135700 0 0 0 0 0 0 0 0 0 GPRESSURE: 135700 0 0 0 0 0 0 0 0 0 PRESSAVG: 135700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135700 0 0 0 0 0 0 0 0 0 ENERGY: 135700 246.9505 720.5645 301.8432 40.6989 -22887.7448 1675.3604 3.9111 0.0000 4366.9472 -15531.4691 314.7673 -15512.1570 -15514.5370 316.9687 PRESSURE: 135750 0 0 0 0 0 0 0 0 0 GPRESSURE: 135750 0 0 0 0 0 0 0 0 0 PRESSAVG: 135750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135750 0 0 0 0 0 0 0 0 0 ENERGY: 135750 243.9379 694.1991 317.6181 44.6941 -22861.5983 1619.6869 4.5490 0.0000 4402.0980 -15534.8152 317.3009 -15516.7213 -15515.1722 313.6984 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 ENERGY: 135800 254.3022 736.7018 304.5980 45.9799 -22985.7913 1763.5580 2.6001 0.0000 4345.3050 -15532.7462 313.2073 -15513.8885 -15514.9153 315.4255 PRESSURE: 135850 0 0 0 0 0 0 0 0 0 GPRESSURE: 135850 0 0 0 0 0 0 0 0 0 PRESSAVG: 135850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135850 0 0 0 0 0 0 0 0 0 ENERGY: 135850 248.2825 735.6424 299.5441 53.0929 -22772.3257 1605.3237 4.4527 0.0000 4295.0099 -15530.9775 309.5821 -15511.8229 -15513.9922 315.1338 PRESSURE: 135900 0 0 0 0 0 0 0 0 0 GPRESSURE: 135900 0 0 0 0 0 0 0 0 0 PRESSAVG: 135900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135900 0 0 0 0 0 0 0 0 0 ENERGY: 135900 229.0574 688.2888 308.7611 35.9248 -22717.6120 1527.5064 2.6629 0.0000 4390.9692 -15534.4412 316.4988 -15516.2559 -15515.1982 310.6121 PRESSURE: 135950 0 0 0 0 0 0 0 0 0 GPRESSURE: 135950 0 0 0 0 0 0 0 0 0 PRESSAVG: 135950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135950 0 0 0 0 0 0 0 0 0 ENERGY: 135950 225.3104 698.2524 299.0223 46.8264 -22743.1155 1541.6157 2.9628 0.0000 4392.8343 -15536.2911 316.6332 -15518.7154 -15514.7836 312.4822 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 19314.1, 0.14257/step Wall: 19335, 0.142549/step, 14.4133 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 136000 249.9858 733.6694 312.8115 40.7566 -22739.2744 1565.6993 7.7061 0.0000 4297.7485 -15530.8973 309.7795 -15511.5442 -15514.6882 314.0088 PRESSURE: 136050 0 0 0 0 0 0 0 0 0 GPRESSURE: 136050 0 0 0 0 0 0 0 0 0 PRESSAVG: 136050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136050 0 0 0 0 0 0 0 0 0 ENERGY: 136050 233.0870 705.3551 305.5308 40.4764 -22660.6372 1506.7069 2.6008 0.0000 4332.4953 -15534.3850 312.2840 -15516.1127 -15515.2791 313.8609 PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 237.3155 749.5552 325.1943 47.4531 -22729.2495 1533.7564 6.6248 0.0000 4295.9359 -15533.4144 309.6488 -15514.8945 -15514.6567 311.4757 PRESSURE: 136150 0 0 0 0 0 0 0 0 0 GPRESSURE: 136150 0 0 0 0 0 0 0 0 0 PRESSAVG: 136150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136150 0 0 0 0 0 0 0 0 0 ENERGY: 136150 222.7385 705.6257 307.5502 49.9840 -22699.1202 1544.1764 3.8386 0.0000 4331.5218 -15533.6849 312.2138 -15515.4056 -15514.4745 311.3402 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 ENERGY: 136200 231.1619 733.4982 304.7487 40.2561 -22839.7052 1654.5905 7.0094 0.0000 4335.3935 -15533.0470 312.4929 -15514.2893 -15514.9171 313.4028 PRESSURE: 136250 0 0 0 0 0 0 0 0 0 GPRESSURE: 136250 0 0 0 0 0 0 0 0 0 PRESSAVG: 136250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136250 0 0 0 0 0 0 0 0 0 ENERGY: 136250 249.1234 746.1228 305.2415 42.5617 -22765.5714 1613.6356 2.5350 0.0000 4273.4566 -15532.8948 308.0285 -15514.0853 -15514.7672 312.9198 PRESSURE: 136300 0 0 0 0 0 0 0 0 0 GPRESSURE: 136300 0 0 0 0 0 0 0 0 0 PRESSAVG: 136300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136300 0 0 0 0 0 0 0 0 0 ENERGY: 136300 241.5534 746.0581 314.5813 45.5732 -22867.6830 1656.1845 6.4872 0.0000 4324.3908 -15532.8545 311.6998 -15513.5430 -15515.3017 313.2613 PRESSURE: 136350 0 0 0 0 0 0 0 0 0 GPRESSURE: 136350 0 0 0 0 0 0 0 0 0 PRESSAVG: 136350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136350 0 0 0 0 0 0 0 0 0 ENERGY: 136350 241.4852 696.1584 298.0366 39.2332 -22918.4561 1761.6488 5.1818 0.0000 4342.5092 -15534.2029 313.0058 -15515.1532 -15515.3512 315.0433 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 ENERGY: 136400 241.7712 705.7717 304.0735 43.3086 -22692.6087 1480.0955 7.4709 0.0000 4374.3828 -15535.7344 315.3032 -15517.3621 -15514.8133 313.4943 PRESSURE: 136450 0 0 0 0 0 0 0 0 0 GPRESSURE: 136450 0 0 0 0 0 0 0 0 0 PRESSAVG: 136450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136450 0 0 0 0 0 0 0 0 0 ENERGY: 136450 228.2737 708.3036 300.6925 44.0019 -22723.3978 1615.3684 4.5587 0.0000 4286.7025 -15535.4966 308.9833 -15516.9793 -15515.1045 311.3458 PRESSURE: 136500 0 0 0 0 0 0 0 0 0 GPRESSURE: 136500 0 0 0 0 0 0 0 0 0 PRESSAVG: 136500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136500 0 0 0 0 0 0 0 0 0 TIMING: 136500 CPU: 19385.1, 0.141986/step Wall: 19406.4, 0.142627/step, 14.4013 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 136500 252.8993 738.7021 291.9580 52.2655 -22748.4216 1572.8455 2.8920 0.0000 4303.3090 -15533.5502 310.1803 -15514.4445 -15514.9715 310.7193 PRESSURE: 136550 0 0 0 0 0 0 0 0 0 GPRESSURE: 136550 0 0 0 0 0 0 0 0 0 PRESSAVG: 136550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136550 0 0 0 0 0 0 0 0 0 ENERGY: 136550 257.9856 744.2325 293.6524 43.4691 -22879.7310 1629.1237 4.5839 0.0000 4372.3195 -15534.3643 315.1545 -15515.2478 -15515.2068 313.4404 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 ENERGY: 136600 266.7527 724.8565 306.9287 45.0466 -22724.9324 1540.1740 5.2947 0.0000 4302.7979 -15533.0813 310.1434 -15513.8776 -15514.5929 312.5048 PRESSURE: 136650 0 0 0 0 0 0 0 0 0 GPRESSURE: 136650 0 0 0 0 0 0 0 0 0 PRESSAVG: 136650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136650 0 0 0 0 0 0 0 0 0 ENERGY: 136650 244.2005 727.2309 292.7578 40.5056 -22696.7272 1519.8644 4.8240 0.0000 4334.1135 -15533.2305 312.4006 -15513.9141 -15514.9090 313.4851 PRESSURE: 136700 0 0 0 0 0 0 0 0 0 GPRESSURE: 136700 0 0 0 0 0 0 0 0 0 PRESSAVG: 136700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136700 0 0 0 0 0 0 0 0 0 ENERGY: 136700 220.5614 709.2909 295.6094 41.4377 -22891.3785 1713.8798 3.2946 0.0000 4371.7690 -15535.5356 315.1148 -15516.5929 -15515.8531 314.0828 PRESSURE: 136750 0 0 0 0 0 0 0 0 0 GPRESSURE: 136750 0 0 0 0 0 0 0 0 0 PRESSAVG: 136750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136750 0 0 0 0 0 0 0 0 0 ENERGY: 136750 241.3154 767.2784 307.2440 43.2230 -22830.7794 1595.9470 5.8593 0.0000 4337.1360 -15532.7761 312.6185 -15513.1525 -15514.8762 312.4038 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 ENERGY: 136800 236.1911 741.5036 302.6654 45.6133 -22775.4009 1603.2308 5.5223 0.0000 4306.6628 -15534.0116 310.4220 -15514.9257 -15514.6718 313.0416 PRESSURE: 136850 0 0 0 0 0 0 0 0 0 GPRESSURE: 136850 0 0 0 0 0 0 0 0 0 PRESSAVG: 136850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136850 0 0 0 0 0 0 0 0 0 ENERGY: 136850 248.6637 716.5163 297.7696 40.4523 -22957.0730 1717.9798 5.1344 0.0000 4395.9886 -15534.5683 316.8606 -15515.6903 -15514.9620 315.9262 PRESSURE: 136900 0 0 0 0 0 0 0 0 0 GPRESSURE: 136900 0 0 0 0 0 0 0 0 0 PRESSAVG: 136900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136900 0 0 0 0 0 0 0 0 0 ENERGY: 136900 244.5374 756.3867 307.5840 43.4124 -22689.1424 1486.6380 4.1404 0.0000 4314.3326 -15532.1109 310.9749 -15512.5270 -15514.7002 315.3558 PRESSURE: 136950 0 0 0 0 0 0 0 0 0 GPRESSURE: 136950 0 0 0 0 0 0 0 0 0 PRESSAVG: 136950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136950 0 0 0 0 0 0 0 0 0 ENERGY: 136950 249.3210 740.9723 304.4189 40.3662 -22803.9234 1604.2297 2.0175 0.0000 4328.3165 -15534.2814 311.9828 -15515.2449 -15515.1822 311.4148 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 TIMING: 137000 CPU: 19455.9, 0.1417/step Wall: 19477.2, 0.141679/step, 14.2859 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 137000 229.7112 761.7073 305.5902 43.1941 -22805.5999 1618.6997 0.4210 0.0000 4312.0453 -15534.2312 310.8100 -15515.2149 -15514.7077 312.2058 PRESSURE: 137050 0 0 0 0 0 0 0 0 0 GPRESSURE: 137050 0 0 0 0 0 0 0 0 0 PRESSAVG: 137050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137050 0 0 0 0 0 0 0 0 0 ENERGY: 137050 243.6395 731.5022 299.6870 48.5994 -22773.9664 1565.8829 2.3567 0.0000 4348.8875 -15533.4112 313.4655 -15514.4716 -15514.5414 312.7419 PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 256.2922 717.7167 318.5949 41.4826 -22748.0036 1578.5933 2.7016 0.0000 4299.7195 -15532.9027 309.9215 -15513.8390 -15514.7039 311.7231 PRESSURE: 137150 0 0 0 0 0 0 0 0 0 GPRESSURE: 137150 0 0 0 0 0 0 0 0 0 PRESSAVG: 137150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137150 0 0 0 0 0 0 0 0 0 ENERGY: 137150 230.2627 717.3287 317.7020 41.8254 -22632.0707 1504.5000 4.3301 0.0000 4282.0738 -15534.0480 308.6497 -15515.6517 -15514.6459 311.1884 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 ENERGY: 137200 258.6407 705.5158 300.0932 42.4408 -22755.9664 1521.9075 4.7126 0.0000 4387.7351 -15534.9207 316.2657 -15516.3974 -15515.2786 310.8654 PRESSURE: 137250 0 0 0 0 0 0 0 0 0 GPRESSURE: 137250 0 0 0 0 0 0 0 0 0 PRESSAVG: 137250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137250 0 0 0 0 0 0 0 0 0 ENERGY: 137250 232.6425 737.6957 290.1023 38.4762 -22795.4377 1626.9430 1.6078 0.0000 4334.4323 -15533.5380 312.4236 -15514.5070 -15514.8118 311.9830 PRESSURE: 137300 0 0 0 0 0 0 0 0 0 GPRESSURE: 137300 0 0 0 0 0 0 0 0 0 PRESSAVG: 137300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137300 0 0 0 0 0 0 0 0 0 ENERGY: 137300 236.2501 728.4415 316.0290 46.9680 -22766.8950 1561.4212 2.1541 0.0000 4341.7090 -15533.9221 312.9481 -15514.8213 -15515.3400 315.3566 PRESSURE: 137350 0 0 0 0 0 0 0 0 0 GPRESSURE: 137350 0 0 0 0 0 0 0 0 0 PRESSAVG: 137350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137350 0 0 0 0 0 0 0 0 0 ENERGY: 137350 249.0193 716.5834 321.9785 51.1918 -22890.7108 1675.4470 5.1786 0.0000 4337.8166 -15533.4955 312.6676 -15514.4310 -15514.8189 314.1102 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 ENERGY: 137400 255.1979 717.1546 308.4470 41.4737 -22946.4473 1692.7724 2.1859 0.0000 4395.1402 -15534.0755 316.7994 -15515.2750 -15514.8671 316.3826 PRESSURE: 137450 0 0 0 0 0 0 0 0 0 GPRESSURE: 137450 0 0 0 0 0 0 0 0 0 PRESSAVG: 137450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137450 0 0 0 0 0 0 0 0 0 ENERGY: 137450 246.0028 719.0315 305.1742 39.3845 -22780.8689 1577.6930 7.1953 0.0000 4351.3368 -15535.0508 313.6421 -15516.4809 -15515.2623 314.9527 PRESSURE: 137500 0 0 0 0 0 0 0 0 0 GPRESSURE: 137500 0 0 0 0 0 0 0 0 0 PRESSAVG: 137500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137500 0 0 0 0 0 0 0 0 0 TIMING: 137500 CPU: 19526.9, 0.141888/step Wall: 19548.1, 0.141869/step, 14.2854 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 137500 233.8052 742.7249 285.4291 38.6582 -22794.0720 1597.4031 3.4868 0.0000 4359.3262 -15533.2385 314.2180 -15513.9662 -15515.2183 313.9257 PRESSURE: 137550 0 0 0 0 0 0 0 0 0 GPRESSURE: 137550 0 0 0 0 0 0 0 0 0 PRESSAVG: 137550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137550 0 0 0 0 0 0 0 0 0 ENERGY: 137550 237.8247 723.3687 297.8178 36.7594 -22780.3759 1568.6313 2.9876 0.0000 4378.3853 -15534.6011 315.5917 -15515.7546 -15515.0576 317.0733 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 ENERGY: 137600 246.5795 701.2888 306.6174 39.4810 -22837.5131 1582.5657 4.4735 0.0000 4420.6423 -15535.8650 318.6376 -15517.2683 -15515.1572 314.4044 PRESSURE: 137650 0 0 0 0 0 0 0 0 0 GPRESSURE: 137650 0 0 0 0 0 0 0 0 0 PRESSAVG: 137650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137650 0 0 0 0 0 0 0 0 0 ENERGY: 137650 257.2385 760.6099 301.4490 48.3332 -22964.1339 1692.3550 3.4396 0.0000 4367.0223 -15533.6863 314.7727 -15514.4802 -15514.6739 314.2638 PRESSURE: 137700 0 0 0 0 0 0 0 0 0 GPRESSURE: 137700 0 0 0 0 0 0 0 0 0 PRESSAVG: 137700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137700 0 0 0 0 0 0 0 0 0 ENERGY: 137700 243.9701 731.6500 303.7977 44.7139 -22760.8228 1565.7670 4.9479 0.0000 4332.5214 -15533.4550 312.2859 -15514.4223 -15514.5713 313.4221 PRESSURE: 137750 0 0 0 0 0 0 0 0 0 GPRESSURE: 137750 0 0 0 0 0 0 0 0 0 PRESSAVG: 137750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137750 0 0 0 0 0 0 0 0 0 ENERGY: 137750 230.1111 722.1662 299.9462 44.6068 -22707.6607 1521.1469 4.6686 0.0000 4350.6480 -15534.3670 313.5924 -15515.4748 -15515.2270 312.3704 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 ENERGY: 137800 234.2244 718.4714 322.7370 32.6296 -22817.0777 1657.0890 3.0006 0.0000 4314.5361 -15534.3895 310.9895 -15515.6607 -15514.7180 313.7091 PRESSURE: 137850 0 0 0 0 0 0 0 0 0 GPRESSURE: 137850 0 0 0 0 0 0 0 0 0 PRESSAVG: 137850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137850 0 0 0 0 0 0 0 0 0 ENERGY: 137850 239.7767 741.6125 297.8483 46.1506 -22893.2472 1731.3083 1.7622 0.0000 4301.6936 -15533.0950 310.0638 -15513.7899 -15515.0887 315.3842 PRESSURE: 137900 0 0 0 0 0 0 0 0 0 GPRESSURE: 137900 0 0 0 0 0 0 0 0 0 PRESSAVG: 137900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137900 0 0 0 0 0 0 0 0 0 ENERGY: 137900 236.7386 721.4090 298.2733 39.1814 -22861.8994 1670.3669 3.1938 0.0000 4357.8700 -15534.8664 314.1130 -15516.2382 -15514.8870 314.8765 PRESSURE: 137950 0 0 0 0 0 0 0 0 0 GPRESSURE: 137950 0 0 0 0 0 0 0 0 0 PRESSAVG: 137950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137950 0 0 0 0 0 0 0 0 0 ENERGY: 137950 239.5127 720.0123 301.1538 46.9034 -22783.2109 1601.2691 3.1511 0.0000 4336.0648 -15535.1437 312.5413 -15516.6176 -15515.0812 312.8051 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 19597.9, 0.142066/step Wall: 19619.2, 0.142045/step, 14.2835 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 138000 267.2531 728.0550 307.7906 33.8626 -22850.2107 1640.6849 4.6118 0.0000 4334.7816 -15533.1711 312.4488 -15514.1534 -15514.3889 314.2982 PRESSURE: 138050 0 0 0 0 0 0 0 0 0 GPRESSURE: 138050 0 0 0 0 0 0 0 0 0 PRESSAVG: 138050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138050 0 0 0 0 0 0 0 0 0 ENERGY: 138050 231.3730 703.0585 300.2154 38.9881 -22788.6594 1621.9497 6.5944 0.0000 4352.1060 -15534.3742 313.6975 -15515.7128 -15514.5867 313.4049 PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 231.8032 721.6769 296.8557 39.9528 -22829.2621 1610.1544 6.0460 0.0000 4388.8428 -15533.9303 316.3455 -15515.1395 -15514.8076 313.5009 PRESSURE: 138150 0 0 0 0 0 0 0 0 0 GPRESSURE: 138150 0 0 0 0 0 0 0 0 0 PRESSAVG: 138150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138150 0 0 0 0 0 0 0 0 0 ENERGY: 138150 255.0792 713.1000 292.2769 42.4055 -22803.1145 1606.7044 4.0191 0.0000 4356.5336 -15532.9958 314.0167 -15513.8894 -15514.6969 313.6566 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 ENERGY: 138200 232.8812 687.6166 308.9237 47.0492 -22670.0500 1520.7290 3.9961 0.0000 4334.7425 -15534.1117 312.4460 -15515.5026 -15514.8319 314.4225 PRESSURE: 138250 0 0 0 0 0 0 0 0 0 GPRESSURE: 138250 0 0 0 0 0 0 0 0 0 PRESSAVG: 138250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138250 0 0 0 0 0 0 0 0 0 ENERGY: 138250 237.0523 741.7885 293.8209 40.5557 -22763.7246 1558.6071 2.4716 0.0000 4355.8709 -15533.5576 313.9689 -15514.5635 -15515.2063 313.4302 PRESSURE: 138300 0 0 0 0 0 0 0 0 0 GPRESSURE: 138300 0 0 0 0 0 0 0 0 0 PRESSAVG: 138300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138300 0 0 0 0 0 0 0 0 0 ENERGY: 138300 240.3331 722.2667 302.0037 37.7941 -22802.3983 1582.0411 5.4778 0.0000 4377.0487 -15535.4331 315.4954 -15516.9016 -15515.3376 314.5099 PRESSURE: 138350 0 0 0 0 0 0 0 0 0 GPRESSURE: 138350 0 0 0 0 0 0 0 0 0 PRESSAVG: 138350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138350 0 0 0 0 0 0 0 0 0 ENERGY: 138350 261.5220 739.7088 288.4780 47.4336 -22903.9097 1624.1425 6.0766 0.0000 4402.2973 -15534.2510 317.3153 -15515.3713 -15515.0538 315.9689 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 ENERGY: 138400 253.2192 730.6891 306.8474 43.2639 -22781.9004 1556.6417 7.4269 0.0000 4350.5607 -15533.2514 313.5862 -15513.9823 -15515.1581 314.9351 PRESSURE: 138450 0 0 0 0 0 0 0 0 0 GPRESSURE: 138450 0 0 0 0 0 0 0 0 0 PRESSAVG: 138450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138450 0 0 0 0 0 0 0 0 0 ENERGY: 138450 249.5078 749.5253 307.1435 40.5218 -23019.1874 1752.2156 8.7848 0.0000 4377.9354 -15533.5531 315.5593 -15514.3453 -15514.9276 315.2444 PRESSURE: 138500 0 0 0 0 0 0 0 0 0 GPRESSURE: 138500 0 0 0 0 0 0 0 0 0 PRESSAVG: 138500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138500 0 0 0 0 0 0 0 0 0 TIMING: 138500 CPU: 19668.9, 0.142024/step Wall: 19690.5, 0.142667/step, 14.3262 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 138500 242.2548 712.1732 298.9160 35.8877 -22988.2408 1720.5136 6.2599 0.0000 4437.3495 -15534.8862 319.8418 -15515.9019 -15515.1639 319.9724 PRESSURE: 138550 0 0 0 0 0 0 0 0 0 GPRESSURE: 138550 0 0 0 0 0 0 0 0 0 PRESSAVG: 138550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138550 0 0 0 0 0 0 0 0 0 ENERGY: 138550 236.2661 697.9813 305.2578 43.6984 -22834.0614 1610.7365 4.2806 0.0000 4401.0373 -15534.8033 317.2245 -15515.7816 -15515.4752 317.8134 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 ENERGY: 138600 224.2616 752.1804 305.5656 43.9326 -22735.8310 1520.7699 4.8774 0.0000 4351.9038 -15532.3396 313.6830 -15512.6221 -15514.6280 314.3187 PRESSURE: 138650 0 0 0 0 0 0 0 0 0 GPRESSURE: 138650 0 0 0 0 0 0 0 0 0 PRESSAVG: 138650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138650 0 0 0 0 0 0 0 0 0 ENERGY: 138650 237.3236 724.4984 305.8545 41.2945 -22873.9181 1620.9302 7.9652 0.0000 4402.1851 -15533.8665 317.3072 -15514.8186 -15514.8953 316.7541 PRESSURE: 138700 0 0 0 0 0 0 0 0 0 GPRESSURE: 138700 0 0 0 0 0 0 0 0 0 PRESSAVG: 138700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138700 0 0 0 0 0 0 0 0 0 ENERGY: 138700 253.8496 713.9316 305.6672 43.4060 -22908.1805 1651.8190 7.1954 0.0000 4397.6777 -15534.6341 316.9823 -15515.8169 -15514.6813 316.6472 PRESSURE: 138750 0 0 0 0 0 0 0 0 0 GPRESSURE: 138750 0 0 0 0 0 0 0 0 0 PRESSAVG: 138750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138750 0 0 0 0 0 0 0 0 0 ENERGY: 138750 245.1779 744.6803 312.8125 38.6217 -22968.2297 1678.6788 3.7125 0.0000 4411.4237 -15533.1224 317.9731 -15513.8824 -15514.5683 320.1986 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 ENERGY: 138800 253.0688 753.5105 312.4592 37.9322 -22925.6635 1624.4640 4.2949 0.0000 4406.5406 -15533.3933 317.6212 -15514.5154 -15514.6973 317.9797 PRESSURE: 138850 0 0 0 0 0 0 0 0 0 GPRESSURE: 138850 0 0 0 0 0 0 0 0 0 PRESSAVG: 138850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138850 0 0 0 0 0 0 0 0 0 ENERGY: 138850 238.7582 721.9241 309.8129 44.1218 -22928.8739 1666.7246 4.4357 0.0000 4409.1593 -15533.9374 317.8099 -15515.1275 -15515.4528 318.1917 PRESSURE: 138900 0 0 0 0 0 0 0 0 0 GPRESSURE: 138900 0 0 0 0 0 0 0 0 0 PRESSAVG: 138900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138900 0 0 0 0 0 0 0 0 0 ENERGY: 138900 220.9714 729.9179 304.7194 47.0202 -22808.5230 1605.6658 2.1570 0.0000 4363.7574 -15534.3138 314.5374 -15515.5794 -15514.9473 316.1823 PRESSURE: 138950 0 0 0 0 0 0 0 0 0 GPRESSURE: 138950 0 0 0 0 0 0 0 0 0 PRESSAVG: 138950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138950 0 0 0 0 0 0 0 0 0 ENERGY: 138950 251.0022 691.4623 302.2771 46.7178 -22744.1206 1547.0420 6.4017 0.0000 4366.0815 -15533.1359 314.7049 -15514.3426 -15514.2031 315.5022 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 19740.2, 0.14249/step Wall: 19761.7, 0.142469/step, 14.2865 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 139000 228.5056 722.1110 306.0193 43.9919 -22934.3702 1701.1298 4.9148 0.0000 4394.9767 -15532.7213 316.7876 -15513.5294 -15515.2154 315.8087 PRESSURE: 139050 0 0 0 0 0 0 0 0 0 GPRESSURE: 139050 0 0 0 0 0 0 0 0 0 PRESSAVG: 139050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139050 0 0 0 0 0 0 0 0 0 ENERGY: 139050 229.9630 767.5644 306.1094 39.2414 -22941.9661 1670.7962 3.9222 0.0000 4390.7691 -15533.6005 316.4844 -15514.8443 -15514.5339 317.7787 PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 235.4147 725.2801 304.8290 48.0778 -22867.2695 1629.4200 2.3175 0.0000 4388.0325 -15533.8978 316.2871 -15515.5010 -15514.4385 315.9564 PRESSURE: 139150 0 0 0 0 0 0 0 0 0 GPRESSURE: 139150 0 0 0 0 0 0 0 0 0 PRESSAVG: 139150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139150 0 0 0 0 0 0 0 0 0 ENERGY: 139150 251.3083 707.1219 300.7672 50.8926 -22738.0447 1513.8119 8.7912 0.0000 4371.2156 -15534.1361 315.0749 -15515.7158 -15515.1290 316.2573 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 ENERGY: 139200 235.8453 723.6495 311.0035 46.6251 -22870.1416 1614.0302 3.0753 0.0000 4401.3084 -15534.6043 317.2440 -15516.0115 -15515.2711 316.5042 PRESSURE: 139250 0 0 0 0 0 0 0 0 0 GPRESSURE: 139250 0 0 0 0 0 0 0 0 0 PRESSAVG: 139250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139250 0 0 0 0 0 0 0 0 0 ENERGY: 139250 241.4232 738.0585 306.5591 50.4379 -22867.6241 1648.7799 3.9848 0.0000 4345.1728 -15533.2078 313.1978 -15514.3087 -15514.6472 316.7004 PRESSURE: 139300 0 0 0 0 0 0 0 0 0 GPRESSURE: 139300 0 0 0 0 0 0 0 0 0 PRESSAVG: 139300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139300 0 0 0 0 0 0 0 0 0 ENERGY: 139300 272.3441 721.6285 299.3438 43.9499 -22900.3935 1709.6289 2.5103 0.0000 4316.6661 -15534.3219 311.1430 -15515.6631 -15515.0343 314.3965 PRESSURE: 139350 0 0 0 0 0 0 0 0 0 GPRESSURE: 139350 0 0 0 0 0 0 0 0 0 PRESSAVG: 139350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139350 0 0 0 0 0 0 0 0 0 ENERGY: 139350 268.9618 711.7980 318.8939 39.7668 -22886.9244 1671.2012 2.0013 0.0000 4342.1577 -15532.1436 312.9805 -15512.7510 -15514.8752 315.2301 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 ENERGY: 139400 232.9404 735.9761 324.2631 40.9347 -22881.6077 1670.4732 3.2435 0.0000 4340.0546 -15533.7220 312.8289 -15514.9628 -15514.7052 312.8610 PRESSURE: 139450 0 0 0 0 0 0 0 0 0 GPRESSURE: 139450 0 0 0 0 0 0 0 0 0 PRESSAVG: 139450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139450 0 0 0 0 0 0 0 0 0 ENERGY: 139450 245.1096 737.8071 319.4294 41.8134 -22777.0830 1500.9732 2.6322 0.0000 4395.3767 -15533.9413 316.8165 -15515.3395 -15514.9570 314.1916 PRESSURE: 139500 0 0 0 0 0 0 0 0 0 GPRESSURE: 139500 0 0 0 0 0 0 0 0 0 PRESSAVG: 139500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139500 0 0 0 0 0 0 0 0 0 TIMING: 139500 CPU: 19810.9, 0.141377/step Wall: 19832.4, 0.141362/step, 14.1558 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 139500 236.8994 721.3685 316.6457 41.7319 -22867.5374 1647.3725 3.9929 0.0000 4365.7861 -15533.7402 314.6836 -15514.8122 -15515.3124 312.9215 PRESSURE: 139550 0 0 0 0 0 0 0 0 0 GPRESSURE: 139550 0 0 0 0 0 0 0 0 0 PRESSAVG: 139550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139550 0 0 0 0 0 0 0 0 0 ENERGY: 139550 249.7214 746.7288 308.6086 31.8828 -22887.6295 1578.1075 3.0349 0.0000 4435.8556 -15533.6900 319.7342 -15514.6912 -15515.0114 315.7510 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 ENERGY: 139600 251.9196 711.7552 320.3182 42.1480 -22830.1760 1626.3011 3.5948 0.0000 4341.3509 -15532.7883 312.9223 -15513.6264 -15514.6417 314.7008 PRESSURE: 139650 0 0 0 0 0 0 0 0 0 GPRESSURE: 139650 0 0 0 0 0 0 0 0 0 PRESSAVG: 139650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139650 0 0 0 0 0 0 0 0 0 ENERGY: 139650 237.3024 713.8619 319.4733 36.1402 -22815.6497 1618.4705 6.1942 0.0000 4350.0209 -15534.1864 313.5472 -15515.5837 -15514.7829 313.8740 PRESSURE: 139700 0 0 0 0 0 0 0 0 0 GPRESSURE: 139700 0 0 0 0 0 0 0 0 0 PRESSAVG: 139700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139700 0 0 0 0 0 0 0 0 0 ENERGY: 139700 247.4776 707.2289 309.7702 31.4170 -22871.0704 1692.2110 5.7638 0.0000 4344.0405 -15533.1614 313.1162 -15514.0596 -15514.9821 314.8870 PRESSURE: 139750 0 0 0 0 0 0 0 0 0 GPRESSURE: 139750 0 0 0 0 0 0 0 0 0 PRESSAVG: 139750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139750 0 0 0 0 0 0 0 0 0 ENERGY: 139750 236.8367 715.9822 308.5754 44.2485 -22914.3359 1684.9156 5.0466 0.0000 4385.9431 -15532.7877 316.1365 -15513.5128 -15514.8679 314.0163 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 ENERGY: 139800 226.3050 713.8202 302.5262 38.2619 -22806.3098 1605.1382 4.6242 0.0000 4381.0669 -15534.5673 315.7850 -15516.2738 -15514.4789 315.2791 PRESSURE: 139850 0 0 0 0 0 0 0 0 0 GPRESSURE: 139850 0 0 0 0 0 0 0 0 0 PRESSAVG: 139850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139850 0 0 0 0 0 0 0 0 0 ENERGY: 139850 229.4142 722.9693 312.7468 40.2180 -22766.0613 1627.4165 4.6360 0.0000 4295.0568 -15533.6038 309.5855 -15515.0749 -15514.6623 314.0190 PRESSURE: 139900 0 0 0 0 0 0 0 0 0 GPRESSURE: 139900 0 0 0 0 0 0 0 0 0 PRESSAVG: 139900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139900 0 0 0 0 0 0 0 0 0 ENERGY: 139900 240.3982 730.1207 306.6386 41.1442 -22879.0258 1615.0624 6.0928 0.0000 4406.7357 -15532.8332 317.6352 -15514.0220 -15514.8500 313.1931 PRESSURE: 139950 0 0 0 0 0 0 0 0 0 GPRESSURE: 139950 0 0 0 0 0 0 0 0 0 PRESSAVG: 139950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139950 0 0 0 0 0 0 0 0 0 ENERGY: 139950 235.9628 683.6745 288.0823 51.8603 -22906.9132 1651.9151 7.1221 0.0000 4454.1212 -15534.1747 321.0507 -15515.6803 -15515.2981 317.2677 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 TIMING: 140000 CPU: 19882, 0.142178/step Wall: 19903.5, 0.14216/step, 14.216 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140000 209.0068 737.2835 300.4579 43.6332 -22889.8652 1685.1699 4.1113 0.0000 4376.0705 -15534.1321 315.4249 -15515.6245 -15515.2276 314.1416 PRESSURE: 140050 0 0 0 0 0 0 0 0 0 GPRESSURE: 140050 0 0 0 0 0 0 0 0 0 PRESSAVG: 140050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140050 0 0 0 0 0 0 0 0 0 ENERGY: 140050 236.5579 733.7992 299.8846 36.4718 -22741.2450 1564.3162 4.2424 0.0000 4333.3628 -15532.6101 312.3465 -15513.9888 -15514.2910 314.0336 PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 252.5304 696.5005 314.4039 41.9696 -22778.7129 1598.8412 6.3927 0.0000 4335.4284 -15532.6462 312.4954 -15513.9015 -15514.7171 314.2208 PRESSURE: 140150 0 0 0 0 0 0 0 0 0 GPRESSURE: 140150 0 0 0 0 0 0 0 0 0 PRESSAVG: 140150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140150 0 0 0 0 0 0 0 0 0 ENERGY: 140150 229.8264 695.7567 296.9010 49.5855 -22853.1774 1581.2621 1.2669 0.0000 4464.1868 -15534.3919 321.7763 -15516.4614 -15514.9045 316.4912 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 ENERGY: 140200 247.7012 691.7291 287.8786 43.8896 -22731.7453 1598.6738 3.0663 0.0000 4325.5375 -15533.2692 311.7825 -15514.9244 -15514.6045 316.5823 PRESSURE: 140250 0 0 0 0 0 0 0 0 0 GPRESSURE: 140250 0 0 0 0 0 0 0 0 0 PRESSAVG: 140250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140250 0 0 0 0 0 0 0 0 0 ENERGY: 140250 234.6263 723.0056 301.6200 43.8110 -22806.3452 1623.1980 1.2467 0.0000 4346.9209 -15531.9167 313.3238 -15513.2507 -15514.5276 314.1834 PRESSURE: 140300 0 0 0 0 0 0 0 0 0 GPRESSURE: 140300 0 0 0 0 0 0 0 0 0 PRESSAVG: 140300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140300 0 0 0 0 0 0 0 0 0 ENERGY: 140300 236.2006 722.5979 292.1398 42.5985 -22757.5056 1533.7837 4.9361 0.0000 4390.8666 -15534.3824 316.4914 -15516.4750 -15514.8312 314.9420 PRESSURE: 140350 0 0 0 0 0 0 0 0 0 GPRESSURE: 140350 0 0 0 0 0 0 0 0 0 PRESSAVG: 140350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140350 0 0 0 0 0 0 0 0 0 ENERGY: 140350 233.8589 681.9660 314.2259 40.6953 -22756.5297 1618.6938 4.3047 0.0000 4330.6557 -15532.1294 312.1514 -15513.6868 -15514.3506 313.5157 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 ENERGY: 140400 228.9280 703.2326 302.7106 48.5977 -22754.5498 1513.3523 4.3607 0.0000 4418.9055 -15534.4623 318.5124 -15516.8235 -15515.0364 312.9371 PRESSURE: 140450 0 0 0 0 0 0 0 0 0 GPRESSURE: 140450 0 0 0 0 0 0 0 0 0 PRESSAVG: 140450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140450 0 0 0 0 0 0 0 0 0 ENERGY: 140450 236.2022 697.1381 301.1302 51.8845 -22684.5846 1542.4367 3.3202 0.0000 4320.6677 -15531.8049 311.4315 -15513.6161 -15514.1597 314.0394 PRESSURE: 140500 0 0 0 0 0 0 0 0 0 GPRESSURE: 140500 0 0 0 0 0 0 0 0 0 PRESSAVG: 140500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140500 0 0 0 0 0 0 0 0 0 TIMING: 140500 CPU: 19953.2, 0.14251/step Wall: 19975.1, 0.14316/step, 14.2961 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 140500 245.0901 679.1559 282.2380 37.7369 -22685.9300 1512.1072 10.4845 0.0000 4387.4287 -15531.6889 316.2436 -15513.3613 -15514.4228 315.2291 PRESSURE: 140550 0 0 0 0 0 0 0 0 0 GPRESSURE: 140550 0 0 0 0 0 0 0 0 0 PRESSAVG: 140550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140550 0 0 0 0 0 0 0 0 0 ENERGY: 140550 238.1124 691.6646 306.3171 40.5244 -22792.9162 1624.0684 3.9462 0.0000 4356.2705 -15532.0126 313.9977 -15513.7688 -15514.2890 316.2454 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 ENERGY: 140600 220.6117 723.3551 304.4220 36.0909 -22867.3399 1648.1005 2.0805 0.0000 4399.7829 -15532.8962 317.1341 -15514.6008 -15515.1419 315.1361 PRESSURE: 140650 0 0 0 0 0 0 0 0 0 GPRESSURE: 140650 0 0 0 0 0 0 0 0 0 PRESSAVG: 140650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140650 0 0 0 0 0 0 0 0 0 ENERGY: 140650 225.2913 701.1872 296.8986 47.7589 -22694.1056 1555.2461 7.1588 0.0000 4328.5878 -15531.9769 312.0024 -15513.6506 -15514.4131 314.5041 PRESSURE: 140700 0 0 0 0 0 0 0 0 0 GPRESSURE: 140700 0 0 0 0 0 0 0 0 0 PRESSAVG: 140700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140700 0 0 0 0 0 0 0 0 0 ENERGY: 140700 215.4685 701.9255 302.4878 44.4488 -22736.4545 1556.7012 4.9593 0.0000 4378.0498 -15532.4136 315.5676 -15514.3036 -15514.5475 314.6252 PRESSURE: 140750 0 0 0 0 0 0 0 0 0 GPRESSURE: 140750 0 0 0 0 0 0 0 0 0 PRESSAVG: 140750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140750 0 0 0 0 0 0 0 0 0 ENERGY: 140750 260.7758 704.2200 304.0637 39.3929 -22867.5448 1614.5859 6.2576 0.0000 4404.2443 -15534.0046 317.4556 -15516.3949 -15515.3986 316.5964 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 ENERGY: 140800 250.5253 682.7060 315.7238 47.0179 -22756.3870 1589.4924 3.0998 0.0000 4336.1503 -15531.6715 312.5475 -15513.4477 -15514.0264 315.7783 PRESSURE: 140850 0 0 0 0 0 0 0 0 0 GPRESSURE: 140850 0 0 0 0 0 0 0 0 0 PRESSAVG: 140850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140850 0 0 0 0 0 0 0 0 0 ENERGY: 140850 230.9642 697.6140 300.3206 41.3142 -22884.6212 1682.8125 1.5028 0.0000 4396.5773 -15533.5155 316.9030 -15515.5190 -15515.2457 315.8404 PRESSURE: 140900 0 0 0 0 0 0 0 0 0 GPRESSURE: 140900 0 0 0 0 0 0 0 0 0 PRESSAVG: 140900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140900 0 0 0 0 0 0 0 0 0 ENERGY: 140900 229.8821 698.3252 294.4803 36.1472 -22685.2535 1509.4289 1.8654 0.0000 4382.3743 -15532.7501 315.8793 -15514.8347 -15515.1099 315.5567 PRESSURE: 140950 0 0 0 0 0 0 0 0 0 GPRESSURE: 140950 0 0 0 0 0 0 0 0 0 PRESSAVG: 140950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140950 0 0 0 0 0 0 0 0 0 ENERGY: 140950 234.8082 725.4748 295.8988 39.8949 -22787.1190 1610.3077 4.6148 0.0000 4344.9485 -15531.1712 313.1816 -15512.6174 -15514.7860 313.7261 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 20024.5, 0.14262/step Wall: 20046.4, 0.142614/step, 14.2217 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 141000 238.4766 698.7949 301.8836 49.5432 -22670.1636 1535.4612 4.0035 0.0000 4308.0421 -15533.9584 310.5214 -15516.3411 -15515.3190 312.5928 PRESSURE: 141050 0 0 0 0 0 0 0 0 0 GPRESSURE: 141050 0 0 0 0 0 0 0 0 0 PRESSAVG: 141050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141050 0 0 0 0 0 0 0 0 0 ENERGY: 141050 230.3638 665.8807 314.2751 38.6021 -22801.3730 1565.0850 7.6526 0.0000 4446.1274 -15533.3864 320.4745 -15515.2538 -15515.2049 313.6232 PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 219.3737 709.3178 308.0370 46.6856 -22828.2578 1583.9111 4.2715 0.0000 4423.8391 -15532.8220 318.8680 -15514.5123 -15514.7277 317.2841 PRESSURE: 141150 0 0 0 0 0 0 0 0 0 GPRESSURE: 141150 0 0 0 0 0 0 0 0 0 PRESSAVG: 141150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141150 0 0 0 0 0 0 0 0 0 ENERGY: 141150 248.0821 738.3644 301.1242 51.4648 -22887.7479 1633.3414 4.3209 0.0000 4378.8927 -15532.1574 315.6283 -15513.3202 -15515.0717 316.8480 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 ENERGY: 141200 235.2459 700.2812 322.7588 48.0546 -22850.0076 1635.2231 3.7187 0.0000 4372.4603 -15532.2649 315.1647 -15513.8540 -15514.3497 316.2398 PRESSURE: 141250 0 0 0 0 0 0 0 0 0 GPRESSURE: 141250 0 0 0 0 0 0 0 0 0 PRESSAVG: 141250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141250 0 0 0 0 0 0 0 0 0 ENERGY: 141250 237.3285 738.2593 299.5303 47.0050 -22855.7132 1600.7020 4.6748 0.0000 4395.6652 -15532.5481 316.8373 -15514.2646 -15514.7751 316.0385 PRESSURE: 141300 0 0 0 0 0 0 0 0 0 GPRESSURE: 141300 0 0 0 0 0 0 0 0 0 PRESSAVG: 141300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141300 0 0 0 0 0 0 0 0 0 ENERGY: 141300 255.9127 710.4666 308.9240 40.6211 -22769.9441 1581.9340 4.5525 0.0000 4335.7692 -15531.7640 312.5200 -15512.9923 -15514.8457 317.4958 PRESSURE: 141350 0 0 0 0 0 0 0 0 0 GPRESSURE: 141350 0 0 0 0 0 0 0 0 0 PRESSAVG: 141350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141350 0 0 0 0 0 0 0 0 0 ENERGY: 141350 230.9358 704.7591 306.0105 53.3883 -22826.9738 1584.4735 3.4059 0.0000 4409.8184 -15534.1824 317.8574 -15516.1784 -15515.0183 315.5701 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 ENERGY: 141400 241.0008 682.3113 313.8120 45.3144 -22803.7392 1608.4678 3.2769 0.0000 4376.4233 -15533.1327 315.4503 -15514.5834 -15514.9855 316.1805 PRESSURE: 141450 0 0 0 0 0 0 0 0 0 GPRESSURE: 141450 0 0 0 0 0 0 0 0 0 PRESSAVG: 141450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141450 0 0 0 0 0 0 0 0 0 ENERGY: 141450 240.9632 682.7189 297.4277 41.1254 -22828.7803 1660.5951 5.0650 0.0000 4367.4198 -15533.4652 314.8013 -15514.8836 -15514.9238 314.6185 PRESSURE: 141500 0 0 0 0 0 0 0 0 0 GPRESSURE: 141500 0 0 0 0 0 0 0 0 0 PRESSAVG: 141500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141500 0 0 0 0 0 0 0 0 0 TIMING: 141500 CPU: 20095.6, 0.14225/step Wall: 20117.5, 0.142238/step, 14.1646 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 141500 230.2090 691.9209 310.8538 42.5194 -22783.7233 1578.3829 7.3587 0.0000 4389.3829 -15533.0957 316.3844 -15514.6751 -15514.4829 315.8808 PRESSURE: 141550 0 0 0 0 0 0 0 0 0 GPRESSURE: 141550 0 0 0 0 0 0 0 0 0 PRESSAVG: 141550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141550 0 0 0 0 0 0 0 0 0 ENERGY: 141550 217.1197 699.6955 327.3933 45.1843 -22715.2842 1628.4374 4.0069 0.0000 4260.8693 -15532.5778 307.1212 -15514.1096 -15514.3198 312.9949 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 ENERGY: 141600 215.4934 720.9294 305.0134 38.1238 -22671.3899 1506.3240 4.2430 0.0000 4348.5646 -15532.6984 313.4423 -15514.3387 -15514.5498 313.1927 PRESSURE: 141650 0 0 0 0 0 0 0 0 0 GPRESSURE: 141650 0 0 0 0 0 0 0 0 0 PRESSAVG: 141650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141650 0 0 0 0 0 0 0 0 0 ENERGY: 141650 255.6084 689.1242 296.4346 37.1335 -22700.1958 1518.9916 2.9205 0.0000 4366.5947 -15533.3883 314.7419 -15515.3174 -15515.0074 312.8101 PRESSURE: 141700 0 0 0 0 0 0 0 0 0 GPRESSURE: 141700 0 0 0 0 0 0 0 0 0 PRESSAVG: 141700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141700 0 0 0 0 0 0 0 0 0 ENERGY: 141700 223.4396 667.8266 321.0063 42.9770 -22662.8684 1546.5155 6.5702 0.0000 4320.7961 -15533.7371 311.4407 -15515.8518 -15514.4793 313.4820 PRESSURE: 141750 0 0 0 0 0 0 0 0 0 GPRESSURE: 141750 0 0 0 0 0 0 0 0 0 PRESSAVG: 141750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141750 0 0 0 0 0 0 0 0 0 ENERGY: 141750 247.6628 708.2038 310.3883 47.5653 -22672.9940 1503.0506 2.6332 0.0000 4320.8346 -15532.6554 311.4435 -15514.5568 -15514.2241 312.9382 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 ENERGY: 141800 229.9401 700.9823 306.4685 44.5662 -22865.6823 1640.4458 6.2635 0.0000 4403.2651 -15533.7507 317.3851 -15515.9799 -15514.8697 314.4603 PRESSURE: 141850 0 0 0 0 0 0 0 0 0 GPRESSURE: 141850 0 0 0 0 0 0 0 0 0 PRESSAVG: 141850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141850 0 0 0 0 0 0 0 0 0 ENERGY: 141850 217.2201 676.7956 315.7044 41.8544 -22738.8497 1548.8441 2.3369 0.0000 4402.0094 -15534.0848 317.2946 -15516.2963 -15515.2359 314.4050 PRESSURE: 141900 0 0 0 0 0 0 0 0 0 GPRESSURE: 141900 0 0 0 0 0 0 0 0 0 PRESSAVG: 141900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141900 0 0 0 0 0 0 0 0 0 ENERGY: 141900 247.4781 696.3525 319.4044 41.0282 -22881.7286 1677.9431 4.7070 0.0000 4361.2940 -15533.5213 314.3598 -15515.6274 -15514.9246 315.3924 PRESSURE: 141950 0 0 0 0 0 0 0 0 0 GPRESSURE: 141950 0 0 0 0 0 0 0 0 0 PRESSAVG: 141950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141950 0 0 0 0 0 0 0 0 0 ENERGY: 141950 231.6793 711.1370 305.8666 47.7384 -22880.4848 1677.2132 3.7925 0.0000 4370.5925 -15532.4652 315.0300 -15514.0569 -15515.1071 314.8311 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 20166.8, 0.142294/step Wall: 20188.6, 0.142279/step, 14.1488 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 142000 246.4364 688.3832 305.3353 38.6521 -22568.3391 1453.1679 3.3920 0.0000 4300.4541 -15532.5181 309.9745 -15514.4386 -15514.5443 311.5305 PRESSURE: 142050 0 0 0 0 0 0 0 0 0 GPRESSURE: 142050 0 0 0 0 0 0 0 0 0 PRESSAVG: 142050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142050 0 0 0 0 0 0 0 0 0 ENERGY: 142050 238.4862 686.7557 307.1059 36.6556 -22767.4683 1610.6806 2.7867 0.0000 4351.6754 -15533.3223 313.6665 -15515.2950 -15514.7861 312.2583 PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 251.5255 688.2573 304.7297 44.7123 -22750.1851 1556.2894 6.9473 0.0000 4365.1756 -15532.5481 314.6396 -15514.3169 -15514.4732 313.3747 PRESSURE: 142150 0 0 0 0 0 0 0 0 0 GPRESSURE: 142150 0 0 0 0 0 0 0 0 0 PRESSAVG: 142150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142150 0 0 0 0 0 0 0 0 0 ENERGY: 142150 231.3055 690.2449 300.9900 39.1781 -22755.1034 1562.8451 8.0502 0.0000 4388.0055 -15534.4841 316.2852 -15517.1322 -15514.6629 315.4117 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 ENERGY: 142200 212.7421 698.9307 301.6588 39.2800 -22827.0629 1619.2536 4.5483 0.0000 4417.6327 -15533.0166 318.4207 -15515.0786 -15514.6965 315.5899 PRESSURE: 142250 0 0 0 0 0 0 0 0 0 GPRESSURE: 142250 0 0 0 0 0 0 0 0 0 PRESSAVG: 142250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142250 0 0 0 0 0 0 0 0 0 ENERGY: 142250 245.7378 723.6861 300.5524 43.5986 -22743.8596 1534.5923 5.3092 0.0000 4357.8412 -15532.5419 314.1109 -15514.5314 -15514.8686 313.7747 PRESSURE: 142300 0 0 0 0 0 0 0 0 0 GPRESSURE: 142300 0 0 0 0 0 0 0 0 0 PRESSAVG: 142300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142300 0 0 0 0 0 0 0 0 0 ENERGY: 142300 232.2650 682.8864 303.3185 38.6052 -22799.9449 1630.4890 3.9995 0.0000 4375.1547 -15533.2267 315.3589 -15515.3092 -15515.3612 313.1273 PRESSURE: 142350 0 0 0 0 0 0 0 0 0 GPRESSURE: 142350 0 0 0 0 0 0 0 0 0 PRESSAVG: 142350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142350 0 0 0 0 0 0 0 0 0 ENERGY: 142350 243.8050 723.4897 291.6221 38.5342 -22793.8962 1565.3542 3.9132 0.0000 4394.7160 -15532.4619 316.7688 -15514.0855 -15515.0305 316.3254 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 ENERGY: 142400 220.9509 709.8037 316.9346 44.3372 -22794.1843 1545.2488 1.2339 0.0000 4422.8727 -15532.8023 318.7984 -15514.6504 -15514.5874 316.2605 PRESSURE: 142450 0 0 0 0 0 0 0 0 0 GPRESSURE: 142450 0 0 0 0 0 0 0 0 0 PRESSAVG: 142450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142450 0 0 0 0 0 0 0 0 0 ENERGY: 142450 245.4585 726.1894 328.3991 42.0296 -22830.2222 1581.0876 4.6710 0.0000 4369.8747 -15532.5124 314.9783 -15514.1778 -15514.8065 318.0414 PRESSURE: 142500 0 0 0 0 0 0 0 0 0 GPRESSURE: 142500 0 0 0 0 0 0 0 0 0 PRESSAVG: 142500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142500 0 0 0 0 0 0 0 0 0 TIMING: 142500 CPU: 20237.8, 0.141914/step Wall: 20259.9, 0.142556/step, 14.1566 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 142500 235.1194 695.2137 295.9606 44.5146 -22786.6199 1621.4864 4.9850 0.0000 4356.6864 -15532.6538 314.0277 -15514.3033 -15514.7662 315.1699 PRESSURE: 142550 0 0 0 0 0 0 0 0 0 GPRESSURE: 142550 0 0 0 0 0 0 0 0 0 PRESSAVG: 142550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142550 0 0 0 0 0 0 0 0 0 ENERGY: 142550 240.0361 727.3086 311.2543 43.6080 -22882.8843 1654.7544 1.9796 0.0000 4371.6680 -15532.2752 315.1076 -15513.9128 -15515.0580 315.5410 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 ENERGY: 142600 249.7557 700.7143 317.2565 37.0602 -22864.1276 1666.0446 4.4994 0.0000 4356.6139 -15532.1830 314.0225 -15513.7965 -15514.8718 315.8512 PRESSURE: 142650 0 0 0 0 0 0 0 0 0 GPRESSURE: 142650 0 0 0 0 0 0 0 0 0 PRESSAVG: 142650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142650 0 0 0 0 0 0 0 0 0 ENERGY: 142650 246.5570 696.6548 312.7025 37.0621 -22763.0758 1602.5878 2.8946 0.0000 4331.8788 -15532.7381 312.2396 -15514.3002 -15515.1859 316.3246 PRESSURE: 142700 0 0 0 0 0 0 0 0 0 GPRESSURE: 142700 0 0 0 0 0 0 0 0 0 PRESSAVG: 142700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142700 0 0 0 0 0 0 0 0 0 ENERGY: 142700 208.7449 702.2292 296.1992 48.5530 -22756.7531 1581.1975 3.7743 0.0000 4382.3648 -15533.6902 315.8786 -15515.5829 -15514.8297 315.0059 PRESSURE: 142750 0 0 0 0 0 0 0 0 0 GPRESSURE: 142750 0 0 0 0 0 0 0 0 0 PRESSAVG: 142750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142750 0 0 0 0 0 0 0 0 0 ENERGY: 142750 211.4378 658.0911 311.3222 46.6062 -22694.6905 1538.2924 3.4041 0.0000 4390.5817 -15534.9551 316.4708 -15517.3762 -15515.1765 314.1843 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 ENERGY: 142800 218.1094 724.5752 293.3853 43.1201 -22638.0704 1487.3674 4.1071 0.0000 4334.9780 -15532.4279 312.4630 -15514.0180 -15514.8110 312.6527 PRESSURE: 142850 0 0 0 0 0 0 0 0 0 GPRESSURE: 142850 0 0 0 0 0 0 0 0 0 PRESSAVG: 142850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142850 0 0 0 0 0 0 0 0 0 ENERGY: 142850 250.9448 691.7588 301.6454 36.9345 -22829.1049 1713.8079 9.4019 0.0000 4292.0623 -15532.5492 309.3696 -15514.2407 -15514.4511 314.5766 PRESSURE: 142900 0 0 0 0 0 0 0 0 0 GPRESSURE: 142900 0 0 0 0 0 0 0 0 0 PRESSAVG: 142900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142900 0 0 0 0 0 0 0 0 0 ENERGY: 142900 238.9875 715.2030 304.5358 38.3629 -22844.2911 1646.9133 8.7006 0.0000 4359.0059 -15532.5821 314.1949 -15514.1368 -15514.9359 314.3762 PRESSURE: 142950 0 0 0 0 0 0 0 0 0 GPRESSURE: 142950 0 0 0 0 0 0 0 0 0 PRESSAVG: 142950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142950 0 0 0 0 0 0 0 0 0 ENERGY: 142950 238.7177 701.3455 313.1743 36.5841 -22805.6064 1637.1681 4.6861 0.0000 4341.7148 -15532.2158 312.9485 -15513.8636 -15514.5328 314.5073 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 TIMING: 143000 CPU: 20308.8, 0.14213/step Wall: 20331, 0.142111/step, 14.0926 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 143000 223.0701 708.6864 310.0798 40.3931 -22764.8850 1620.4841 7.3199 0.0000 4322.0765 -15532.7749 311.5330 -15514.5333 -15515.0048 314.3882 PRESSURE: 143050 0 0 0 0 0 0 0 0 0 GPRESSURE: 143050 0 0 0 0 0 0 0 0 0 PRESSAVG: 143050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143050 0 0 0 0 0 0 0 0 0 ENERGY: 143050 245.8093 718.3400 315.0121 44.0412 -22708.9286 1506.4599 3.4256 0.0000 4342.3660 -15533.4744 312.9955 -15515.5268 -15515.0987 312.5472 PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 222.9224 695.2098 311.1096 41.4791 -22805.3711 1607.1019 4.8859 0.0000 4389.9956 -15532.6668 316.4286 -15514.2336 -15514.9938 311.5982 PRESSURE: 143150 0 0 0 0 0 0 0 0 0 GPRESSURE: 143150 0 0 0 0 0 0 0 0 0 PRESSAVG: 143150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143150 0 0 0 0 0 0 0 0 0 ENERGY: 143150 234.4014 715.1081 304.2750 43.4227 -22783.4365 1598.8750 4.1601 0.0000 4350.8737 -15532.3206 313.6087 -15513.8487 -15514.4336 317.5402 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 ENERGY: 143200 225.9570 720.9890 306.3531 42.0416 -22817.1608 1653.0427 8.2447 0.0000 4327.4240 -15533.1087 311.9185 -15514.7097 -15515.1107 313.8169 PRESSURE: 143250 0 0 0 0 0 0 0 0 0 GPRESSURE: 143250 0 0 0 0 0 0 0 0 0 PRESSAVG: 143250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143250 0 0 0 0 0 0 0 0 0 ENERGY: 143250 247.6457 707.2656 298.7438 37.7725 -22809.9637 1570.0525 3.4364 0.0000 4411.5421 -15533.5051 317.9817 -15514.8724 -15515.0572 315.1286 PRESSURE: 143300 0 0 0 0 0 0 0 0 0 GPRESSURE: 143300 0 0 0 0 0 0 0 0 0 PRESSAVG: 143300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143300 0 0 0 0 0 0 0 0 0 ENERGY: 143300 244.1194 719.2574 306.3673 46.1901 -22890.2846 1690.7319 5.3315 0.0000 4346.6459 -15531.6411 313.3040 -15512.5201 -15514.8053 316.4814 PRESSURE: 143350 0 0 0 0 0 0 0 0 0 GPRESSURE: 143350 0 0 0 0 0 0 0 0 0 PRESSAVG: 143350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143350 0 0 0 0 0 0 0 0 0 ENERGY: 143350 261.3906 708.3077 291.6356 39.7214 -22762.4234 1630.7401 4.0466 0.0000 4294.1644 -15532.4171 309.5211 -15513.7203 -15514.8300 314.1449 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 ENERGY: 143400 220.4815 723.0080 290.6467 39.3166 -22849.3468 1609.2370 2.0887 0.0000 4429.8119 -15534.7565 319.2985 -15516.5337 -15515.4560 313.9932 PRESSURE: 143450 0 0 0 0 0 0 0 0 0 GPRESSURE: 143450 0 0 0 0 0 0 0 0 0 PRESSAVG: 143450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143450 0 0 0 0 0 0 0 0 0 ENERGY: 143450 246.4781 702.9544 309.9527 36.6185 -22907.2758 1639.0609 2.8452 0.0000 4435.5932 -15533.7728 319.7153 -15515.3943 -15514.6352 317.6249 PRESSURE: 143500 0 0 0 0 0 0 0 0 0 GPRESSURE: 143500 0 0 0 0 0 0 0 0 0 PRESSAVG: 143500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143500 0 0 0 0 0 0 0 0 0 TIMING: 143500 CPU: 20380, 0.14228/step Wall: 20402.1, 0.142262/step, 14.0879 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 143500 233.4321 716.8619 309.6270 41.1185 -22781.4670 1617.0286 2.6104 0.0000 4327.8223 -15532.9662 311.9472 -15514.3365 -15514.6801 314.7531 PRESSURE: 143550 0 0 0 0 0 0 0 0 0 GPRESSURE: 143550 0 0 0 0 0 0 0 0 0 PRESSAVG: 143550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143550 0 0 0 0 0 0 0 0 0 ENERGY: 143550 236.3947 711.1733 295.7473 30.9371 -22812.3588 1605.1739 5.9433 0.0000 4392.3510 -15534.6383 316.5984 -15516.5964 -15514.7399 315.4437 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 ENERGY: 143600 251.9219 703.9229 312.5012 33.6468 -22811.3460 1582.9558 3.7976 0.0000 4389.5319 -15533.0679 316.3952 -15514.5766 -15514.7240 314.6094 PRESSURE: 143650 0 0 0 0 0 0 0 0 0 GPRESSURE: 143650 0 0 0 0 0 0 0 0 0 PRESSAVG: 143650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143650 0 0 0 0 0 0 0 0 0 ENERGY: 143650 243.8662 720.7705 313.1818 37.3977 -22729.3050 1553.5831 5.0311 0.0000 4322.1733 -15533.3012 311.5400 -15514.8239 -15514.8554 312.3740 PRESSURE: 143700 0 0 0 0 0 0 0 0 0 GPRESSURE: 143700 0 0 0 0 0 0 0 0 0 PRESSAVG: 143700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143700 0 0 0 0 0 0 0 0 0 ENERGY: 143700 251.3619 716.6192 296.1978 44.2541 -22801.3328 1592.5175 7.0556 0.0000 4359.7499 -15533.5769 314.2485 -15515.0673 -15514.9427 313.8196 PRESSURE: 143750 0 0 0 0 0 0 0 0 0 GPRESSURE: 143750 0 0 0 0 0 0 0 0 0 PRESSAVG: 143750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143750 0 0 0 0 0 0 0 0 0 ENERGY: 143750 258.6300 704.2365 315.3264 45.6596 -22715.9783 1528.5780 4.4710 0.0000 4327.0361 -15532.0408 311.8905 -15513.1165 -15514.7176 313.4127 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 ENERGY: 143800 221.2329 703.5746 297.3956 37.7558 -22712.4463 1583.1422 2.4875 0.0000 4333.1599 -15533.6979 312.3319 -15515.5786 -15514.5436 313.0142 PRESSURE: 143850 0 0 0 0 0 0 0 0 0 GPRESSURE: 143850 0 0 0 0 0 0 0 0 0 PRESSAVG: 143850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143850 0 0 0 0 0 0 0 0 0 ENERGY: 143850 265.7877 713.7283 289.9821 40.9611 -22747.5369 1556.8819 5.7933 0.0000 4342.1697 -15532.2328 312.9813 -15513.8296 -15514.3312 313.7436 PRESSURE: 143900 0 0 0 0 0 0 0 0 0 GPRESSURE: 143900 0 0 0 0 0 0 0 0 0 PRESSAVG: 143900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143900 0 0 0 0 0 0 0 0 0 ENERGY: 143900 234.0812 670.0788 314.0165 45.3401 -22763.0066 1625.3943 2.7822 0.0000 4337.9332 -15533.3803 312.6760 -15515.4570 -15514.8631 313.7979 PRESSURE: 143950 0 0 0 0 0 0 0 0 0 GPRESSURE: 143950 0 0 0 0 0 0 0 0 0 PRESSAVG: 143950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143950 0 0 0 0 0 0 0 0 0 ENERGY: 143950 236.5061 697.8881 298.0525 35.0882 -22935.3967 1661.2607 5.4845 0.0000 4466.1689 -15534.9478 321.9191 -15517.2287 -15515.2454 314.3671 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 20450.9, 0.141902/step Wall: 20473, 0.141888/step, 14.0312 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 144000 229.8205 723.7011 298.6378 40.9701 -22943.7777 1736.3065 0.9620 0.0000 4381.2730 -15532.1067 315.7999 -15513.2889 -15514.5472 317.8271 PRESSURE: 144050 0 0 0 0 0 0 0 0 0 GPRESSURE: 144050 0 0 0 0 0 0 0 0 0 PRESSAVG: 144050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144050 0 0 0 0 0 0 0 0 0 ENERGY: 144050 246.0614 689.7927 311.3648 43.6433 -22709.4100 1455.8299 4.7500 0.0000 4424.3064 -15533.6614 318.9017 -15515.4081 -15514.7091 315.8814 PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 246.8692 723.7871 297.0777 42.9839 -22861.6479 1629.3885 4.0073 0.0000 4384.8237 -15532.7106 316.0558 -15514.0604 -15514.9246 316.3647 PRESSURE: 144150 0 0 0 0 0 0 0 0 0 GPRESSURE: 144150 0 0 0 0 0 0 0 0 0 PRESSAVG: 144150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144150 0 0 0 0 0 0 0 0 0 ENERGY: 144150 233.4752 725.1710 306.2592 42.1582 -22769.8278 1584.0722 9.9568 0.0000 4336.0184 -15532.7168 312.5380 -15514.3412 -15514.2095 313.7640 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 ENERGY: 144200 229.9165 682.8938 302.5097 40.0506 -22788.0664 1573.3162 2.8100 0.0000 4422.5405 -15534.0291 318.7744 -15516.0100 -15514.7431 314.6724 PRESSURE: 144250 0 0 0 0 0 0 0 0 0 GPRESSURE: 144250 0 0 0 0 0 0 0 0 0 PRESSAVG: 144250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144250 0 0 0 0 0 0 0 0 0 ENERGY: 144250 222.6587 717.1985 309.4656 39.7978 -22782.4878 1603.1988 2.9827 0.0000 4354.6158 -15532.5699 313.8784 -15514.0198 -15514.6056 315.8385 PRESSURE: 144300 0 0 0 0 0 0 0 0 0 GPRESSURE: 144300 0 0 0 0 0 0 0 0 0 PRESSAVG: 144300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144300 0 0 0 0 0 0 0 0 0 ENERGY: 144300 246.4492 687.1276 314.4827 38.5550 -22745.4755 1570.2682 3.8454 0.0000 4351.2955 -15533.4520 313.6391 -15515.0370 -15514.7623 313.7228 PRESSURE: 144350 0 0 0 0 0 0 0 0 0 GPRESSURE: 144350 0 0 0 0 0 0 0 0 0 PRESSAVG: 144350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144350 0 0 0 0 0 0 0 0 0 ENERGY: 144350 246.7648 725.2399 307.0359 36.5477 -22889.0467 1637.2724 2.7713 0.0000 4399.9047 -15533.5100 317.1428 -15514.8406 -15514.9794 314.2673 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 ENERGY: 144400 238.6548 725.6019 325.4141 39.0118 -22726.8106 1514.5771 1.5021 0.0000 4350.1788 -15531.8700 313.5586 -15512.9093 -15514.4768 314.5252 PRESSURE: 144450 0 0 0 0 0 0 0 0 0 GPRESSURE: 144450 0 0 0 0 0 0 0 0 0 PRESSAVG: 144450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144450 0 0 0 0 0 0 0 0 0 ENERGY: 144450 232.7560 714.0222 306.5536 38.5051 -22689.1947 1544.7733 4.6048 0.0000 4315.0174 -15532.9624 311.0242 -15514.3118 -15515.0675 311.4752 PRESSURE: 144500 0 0 0 0 0 0 0 0 0 GPRESSURE: 144500 0 0 0 0 0 0 0 0 0 PRESSAVG: 144500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144500 0 0 0 0 0 0 0 0 0 TIMING: 144500 CPU: 20522.3, 0.142752/step Wall: 20544.7, 0.143391/step, 14.1599 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 144500 229.7651 660.5819 301.5717 39.0914 -22865.7915 1649.9595 6.9567 0.0000 4442.3982 -15535.4670 320.2057 -15517.7320 -15514.8279 314.7976 PRESSURE: 144550 0 0 0 0 0 0 0 0 0 GPRESSURE: 144550 0 0 0 0 0 0 0 0 0 PRESSAVG: 144550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144550 0 0 0 0 0 0 0 0 0 ENERGY: 144550 235.7616 724.1395 321.9475 41.8130 -22774.1484 1635.9354 5.1208 0.0000 4277.2218 -15532.2088 308.2999 -15513.1265 -15514.6869 314.1418 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 ENERGY: 144600 247.7591 691.4464 310.5238 42.0575 -22750.4288 1596.7070 4.9699 0.0000 4324.1268 -15532.8382 311.6808 -15513.8700 -15514.4652 313.5564 PRESSURE: 144650 0 0 0 0 0 0 0 0 0 GPRESSURE: 144650 0 0 0 0 0 0 0 0 0 PRESSAVG: 144650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144650 0 0 0 0 0 0 0 0 0 ENERGY: 144650 237.3830 723.4430 316.6774 49.1655 -22690.2953 1560.3083 4.9838 0.0000 4266.5537 -15531.7806 307.5310 -15512.8925 -15514.1025 313.7968 PRESSURE: 144700 0 0 0 0 0 0 0 0 0 GPRESSURE: 144700 0 0 0 0 0 0 0 0 0 PRESSAVG: 144700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144700 0 0 0 0 0 0 0 0 0 ENERGY: 144700 234.4523 707.0752 321.1531 40.6729 -22773.2944 1629.4457 4.9418 0.0000 4302.2305 -15533.3230 310.1025 -15514.7229 -15514.9531 311.4393 PRESSURE: 144750 0 0 0 0 0 0 0 0 0 GPRESSURE: 144750 0 0 0 0 0 0 0 0 0 PRESSAVG: 144750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144750 0 0 0 0 0 0 0 0 0 ENERGY: 144750 253.6893 694.7492 305.4498 43.0622 -22786.3429 1544.8645 5.4991 0.0000 4405.6832 -15533.3455 317.5594 -15514.8001 -15514.6320 312.9269 PRESSURE: 144800 0 0 0 0 0 0 0 0 0 GPRESSURE: 144800 0 0 0 0 0 0 0 0 0 PRESSAVG: 144800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144800 0 0 0 0 0 0 0 0 0 ENERGY: 144800 226.0048 721.9837 308.7218 36.0513 -22766.0915 1513.6132 2.8024 0.0000 4422.1666 -15534.7476 318.7475 -15516.4150 -15515.1915 316.4485 PRESSURE: 144850 0 0 0 0 0 0 0 0 0 GPRESSURE: 144850 0 0 0 0 0 0 0 0 0 PRESSAVG: 144850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144850 0 0 0 0 0 0 0 0 0 ENERGY: 144850 234.8113 749.1050 309.1562 49.4673 -22822.1150 1587.1806 3.1846 0.0000 4356.6563 -15532.5536 314.0255 -15513.6749 -15514.7022 315.7994 PRESSURE: 144900 0 0 0 0 0 0 0 0 0 GPRESSURE: 144900 0 0 0 0 0 0 0 0 0 PRESSAVG: 144900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144900 0 0 0 0 0 0 0 0 0 ENERGY: 144900 253.1834 701.0673 312.1112 35.4843 -22680.3041 1549.6108 3.0794 0.0000 4292.6728 -15533.0948 309.4136 -15514.6516 -15514.3460 314.4544 PRESSURE: 144950 0 0 0 0 0 0 0 0 0 GPRESSURE: 144950 0 0 0 0 0 0 0 0 0 PRESSAVG: 144950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144950 0 0 0 0 0 0 0 0 0 ENERGY: 144950 230.2851 746.8937 319.7156 41.4743 -22691.0387 1509.1137 6.2497 0.0000 4306.2594 -15531.0473 310.3929 -15511.9704 -15514.4286 311.4923 PRESSURE: 145000 0 0 0 0 0 0 0 0 0 GPRESSURE: 145000 0 0 0 0 0 0 0 0 0 PRESSAVG: 145000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145000 0 0 0 0 0 0 0 0 0 TIMING: 145000 CPU: 20593.3, 0.142048/step Wall: 20615.7, 0.142027/step, 14.0055 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 145000 233.3904 708.3645 301.2401 34.6481 -22841.4394 1613.6830 5.2288 0.0000 4410.9137 -15533.9708 317.9364 -15515.4743 -15515.1072 314.4940 PRESSURE: 145050 0 0 0 0 0 0 0 0 0 GPRESSURE: 145050 0 0 0 0 0 0 0 0 0 PRESSAVG: 145050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145050 0 0 0 0 0 0 0 0 0 ENERGY: 145050 235.7101 734.5922 313.5421 38.9713 -22675.5305 1493.9809 3.5131 0.0000 4323.9968 -15531.2239 311.6714 -15512.0982 -15514.6459 313.0940 PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 213.5438 697.7458 304.2341 35.4852 -22843.9227 1605.5756 1.5534 0.0000 4451.7184 -15534.0665 320.8776 -15515.6688 -15514.8759 314.1826 PRESSURE: 145150 0 0 0 0 0 0 0 0 0 GPRESSURE: 145150 0 0 0 0 0 0 0 0 0 PRESSAVG: 145150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145150 0 0 0 0 0 0 0 0 0 ENERGY: 145150 238.0760 746.3440 316.3807 37.4674 -22926.1784 1707.2737 2.9559 0.0000 4347.1725 -15530.5082 313.3419 -15511.0715 -15514.3995 316.2340 PRESSURE: 145200 0 0 0 0 0 0 0 0 0 GPRESSURE: 145200 0 0 0 0 0 0 0 0 0 PRESSAVG: 145200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145200 0 0 0 0 0 0 0 0 0 ENERGY: 145200 227.1684 730.8944 296.0183 39.5858 -22713.9231 1527.6246 6.1687 0.0000 4354.0123 -15532.4506 313.8349 -15513.8673 -15514.3885 316.2869 PRESSURE: 145250 0 0 0 0 0 0 0 0 0 GPRESSURE: 145250 0 0 0 0 0 0 0 0 0 PRESSAVG: 145250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145250 0 0 0 0 0 0 0 0 0 ENERGY: 145250 230.7733 710.3302 297.6686 40.4641 -22920.1844 1694.3300 4.1507 0.0000 4408.8857 -15533.5818 317.7902 -15515.2670 -15514.6325 316.9905 PRESSURE: 145300 0 0 0 0 0 0 0 0 0 GPRESSURE: 145300 0 0 0 0 0 0 0 0 0 PRESSAVG: 145300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145300 0 0 0 0 0 0 0 0 0 ENERGY: 145300 251.5170 704.5644 303.3382 40.6987 -22847.1811 1608.2344 1.6238 0.0000 4404.3509 -15532.8536 317.4633 -15514.0806 -15515.2256 317.7250 PRESSURE: 145350 0 0 0 0 0 0 0 0 0 GPRESSURE: 145350 0 0 0 0 0 0 0 0 0 PRESSAVG: 145350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145350 0 0 0 0 0 0 0 0 0 ENERGY: 145350 230.5248 686.6975 299.1605 43.3319 -22770.5152 1574.9109 4.3525 0.0000 4397.0192 -15534.5179 316.9349 -15516.3682 -15514.6926 316.4531 PRESSURE: 145400 0 0 0 0 0 0 0 0 0 GPRESSURE: 145400 0 0 0 0 0 0 0 0 0 PRESSAVG: 145400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145400 0 0 0 0 0 0 0 0 0 ENERGY: 145400 240.7603 734.0360 308.1058 40.8371 -22743.7115 1551.2014 5.2081 0.0000 4331.3131 -15532.2496 312.1988 -15513.5731 -15514.7321 313.0999 PRESSURE: 145450 0 0 0 0 0 0 0 0 0 GPRESSURE: 145450 0 0 0 0 0 0 0 0 0 PRESSAVG: 145450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145450 0 0 0 0 0 0 0 0 0 ENERGY: 145450 241.8593 693.6375 301.5898 44.0099 -22828.5720 1658.0294 1.6743 0.0000 4354.2269 -15533.5448 313.8504 -15515.2130 -15514.8032 312.7855 PRESSURE: 145500 0 0 0 0 0 0 0 0 0 GPRESSURE: 145500 0 0 0 0 0 0 0 0 0 PRESSAVG: 145500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145500 0 0 0 0 0 0 0 0 0 TIMING: 145500 CPU: 20664.5, 0.142374/step Wall: 20686.9, 0.142354/step, 14.0179 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 145500 242.7444 680.6780 297.2719 49.4867 -22772.5422 1671.3564 2.8774 0.0000 4295.0139 -15533.1135 309.5824 -15515.0114 -15514.5452 312.9759 PRESSURE: 145550 0 0 0 0 0 0 0 0 0 GPRESSURE: 145550 0 0 0 0 0 0 0 0 0 PRESSAVG: 145550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145550 0 0 0 0 0 0 0 0 0 ENERGY: 145550 223.9207 708.1948 315.2491 43.2844 -22760.0636 1560.3030 1.5801 0.0000 4374.1320 -15533.3994 315.2852 -15515.2278 -15514.8670 313.1285 PRESSURE: 145600 0 0 0 0 0 0 0 0 0 GPRESSURE: 145600 0 0 0 0 0 0 0 0 0 PRESSAVG: 145600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145600 0 0 0 0 0 0 0 0 0 ENERGY: 145600 225.0607 719.0070 311.9998 44.1933 -22943.1656 1712.4853 1.9495 0.0000 4396.1444 -15532.3256 316.8718 -15513.8591 -15514.6774 312.4359 PRESSURE: 145650 0 0 0 0 0 0 0 0 0 GPRESSURE: 145650 0 0 0 0 0 0 0 0 0 PRESSAVG: 145650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145650 0 0 0 0 0 0 0 0 0 ENERGY: 145650 255.0183 704.4591 308.7826 42.5753 -22768.1011 1573.2088 4.7946 0.0000 4345.9939 -15533.2686 313.2570 -15515.2947 -15514.6690 314.2351 PRESSURE: 145700 0 0 0 0 0 0 0 0 0 GPRESSURE: 145700 0 0 0 0 0 0 0 0 0 PRESSAVG: 145700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145700 0 0 0 0 0 0 0 0 0 ENERGY: 145700 221.5329 700.8832 304.4359 35.0315 -22954.5714 1748.1986 3.4102 0.0000 4406.8335 -15534.2456 317.6423 -15516.3759 -15515.2961 312.9235 PRESSURE: 145750 0 0 0 0 0 0 0 0 0 GPRESSURE: 145750 0 0 0 0 0 0 0 0 0 PRESSAVG: 145750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145750 0 0 0 0 0 0 0 0 0 ENERGY: 145750 246.4934 687.1840 313.6058 44.4981 -22802.3502 1586.0239 1.9959 0.0000 4388.3565 -15534.1926 316.3105 -15516.4062 -15514.9439 317.1781 PRESSURE: 145800 0 0 0 0 0 0 0 0 0 GPRESSURE: 145800 0 0 0 0 0 0 0 0 0 PRESSAVG: 145800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145800 0 0 0 0 0 0 0 0 0 ENERGY: 145800 247.2140 703.7148 297.3205 53.2169 -22894.8292 1728.5445 6.0822 0.0000 4326.1667 -15532.5696 311.8278 -15514.3287 -15514.7307 314.0192 PRESSURE: 145850 0 0 0 0 0 0 0 0 0 GPRESSURE: 145850 0 0 0 0 0 0 0 0 0 PRESSAVG: 145850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145850 0 0 0 0 0 0 0 0 0 ENERGY: 145850 237.9132 676.7570 318.5263 39.1107 -22652.4052 1474.6976 4.8796 0.0000 4367.4684 -15533.0525 314.8049 -15515.0937 -15514.5140 314.4336 PRESSURE: 145900 0 0 0 0 0 0 0 0 0 GPRESSURE: 145900 0 0 0 0 0 0 0 0 0 PRESSAVG: 145900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145900 0 0 0 0 0 0 0 0 0 ENERGY: 145900 230.3925 741.8878 311.9421 38.9330 -22817.8971 1681.9967 4.0163 0.0000 4276.4357 -15532.2932 308.2433 -15514.0834 -15514.3158 310.8866 PRESSURE: 145950 0 0 0 0 0 0 0 0 0 GPRESSURE: 145950 0 0 0 0 0 0 0 0 0 PRESSAVG: 145950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145950 0 0 0 0 0 0 0 0 0 ENERGY: 145950 215.4658 715.8474 313.0164 38.0759 -22751.2345 1580.7404 6.7429 0.0000 4347.5932 -15533.7524 313.3723 -15515.8822 -15515.0366 312.1488 PRESSURE: 146000 0 0 0 0 0 0 0 0 0 GPRESSURE: 146000 0 0 0 0 0 0 0 0 0 PRESSAVG: 146000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146000 0 0 0 0 0 0 0 0 0 TIMING: 146000 CPU: 20735, 0.140971/step Wall: 20757.4, 0.140951/step, 13.8602 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 146000 242.2193 676.0656 309.4191 38.3942 -22739.9336 1601.3581 5.1529 0.0000 4334.6844 -15532.6401 312.4418 -15514.5663 -15514.5526 311.4010 PRESSURE: 146050 0 0 0 0 0 0 0 0 0 GPRESSURE: 146050 0 0 0 0 0 0 0 0 0 PRESSAVG: 146050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146050 0 0 0 0 0 0 0 0 0 ENERGY: 146050 254.5681 720.3064 303.6031 39.3324 -22760.8035 1604.9782 8.4073 0.0000 4298.8582 -15530.7498 309.8595 -15512.0093 -15514.7860 311.9601 PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 238.1689 678.2088 316.0755 39.1736 -22699.3750 1582.2360 4.9702 0.0000 4308.1661 -15532.3760 310.5304 -15514.3513 -15514.2563 312.8846 PRESSURE: 146150 0 0 0 0 0 0 0 0 0 GPRESSURE: 146150 0 0 0 0 0 0 0 0 0 PRESSAVG: 146150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146150 0 0 0 0 0 0 0 0 0 ENERGY: 146150 231.8622 676.4020 316.3429 36.6634 -22781.0960 1643.7112 2.0255 0.0000 4341.6934 -15532.3953 312.9470 -15514.4676 -15514.3588 313.0952 PRESSURE: 146200 0 0 0 0 0 0 0 0 0 GPRESSURE: 146200 0 0 0 0 0 0 0 0 0 PRESSAVG: 146200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146200 0 0 0 0 0 0 0 0 0 ENERGY: 146200 235.0090 700.2206 311.4028 52.6268 -22887.0024 1696.4684 2.9844 0.0000 4356.5327 -15531.7577 314.0166 -15513.4973 -15514.9936 314.5326 PRESSURE: 146250 0 0 0 0 0 0 0 0 0 GPRESSURE: 146250 0 0 0 0 0 0 0 0 0 PRESSAVG: 146250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146250 0 0 0 0 0 0 0 0 0 ENERGY: 146250 225.7753 694.7365 295.7448 47.2802 -22662.8601 1531.0626 5.9872 0.0000 4329.8863 -15532.3872 312.0960 -15514.4389 -15514.7522 315.0890 PRESSURE: 146300 0 0 0 0 0 0 0 0 0 GPRESSURE: 146300 0 0 0 0 0 0 0 0 0 PRESSAVG: 146300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146300 0 0 0 0 0 0 0 0 0 ENERGY: 146300 258.9040 676.3828 308.8972 46.8515 -22712.2339 1619.1326 3.1033 0.0000 4267.5636 -15531.3988 307.6038 -15513.3441 -15514.2877 311.9716 PRESSURE: 146350 0 0 0 0 0 0 0 0 0 GPRESSURE: 146350 0 0 0 0 0 0 0 0 0 PRESSAVG: 146350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146350 0 0 0 0 0 0 0 0 0 ENERGY: 146350 223.2495 682.5276 315.9125 37.5634 -22667.4722 1558.5915 3.6296 0.0000 4313.7914 -15532.2066 310.9358 -15514.2982 -15514.5445 311.2358 PRESSURE: 146400 0 0 0 0 0 0 0 0 0 GPRESSURE: 146400 0 0 0 0 0 0 0 0 0 PRESSAVG: 146400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146400 0 0 0 0 0 0 0 0 0 ENERGY: 146400 237.7788 694.3647 312.3516 42.2056 -22839.3386 1683.7940 5.7441 0.0000 4329.2277 -15533.8720 312.0485 -15516.3030 -15514.4814 311.4517 PRESSURE: 146450 0 0 0 0 0 0 0 0 0 GPRESSURE: 146450 0 0 0 0 0 0 0 0 0 PRESSAVG: 146450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146450 0 0 0 0 0 0 0 0 0 ENERGY: 146450 242.2403 688.0799 293.9308 37.3753 -22809.5231 1610.0140 3.3592 0.0000 4401.4462 -15533.0775 317.2540 -15515.2089 -15514.7752 313.5394 PRESSURE: 146500 0 0 0 0 0 0 0 0 0 GPRESSURE: 146500 0 0 0 0 0 0 0 0 0 PRESSAVG: 146500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146500 0 0 0 0 0 0 0 0 0 TIMING: 146500 CPU: 20805.7, 0.141514/step Wall: 20828.5, 0.142161/step, 13.9594 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 146500 236.9286 657.6413 308.9843 42.9095 -22742.5938 1571.6496 4.9974 0.0000 4385.5545 -15533.9286 316.1085 -15516.3249 -15514.9239 314.4878 PRESSURE: 146550 0 0 0 0 0 0 0 0 0 GPRESSURE: 146550 0 0 0 0 0 0 0 0 0 PRESSAVG: 146550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146550 0 0 0 0 0 0 0 0 0 ENERGY: 146550 244.4637 688.7648 313.2926 44.0121 -22874.0421 1698.5543 3.5654 0.0000 4348.3531 -15533.0359 313.4270 -15514.9754 -15515.3369 312.4833 PRESSURE: 146600 0 0 0 0 0 0 0 0 0 GPRESSURE: 146600 0 0 0 0 0 0 0 0 0 PRESSAVG: 146600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146600 0 0 0 0 0 0 0 0 0 ENERGY: 146600 215.3907 684.6882 302.6557 34.9184 -22859.3319 1689.7860 5.1435 0.0000 4391.6939 -15535.0555 316.5510 -15517.7665 -15514.6705 314.1941 PRESSURE: 146650 0 0 0 0 0 0 0 0 0 GPRESSURE: 146650 0 0 0 0 0 0 0 0 0 PRESSAVG: 146650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146650 0 0 0 0 0 0 0 0 0 ENERGY: 146650 221.5419 701.6255 296.2799 42.3186 -22692.7317 1563.2231 5.8408 0.0000 4330.6259 -15531.2759 312.1493 -15512.7256 -15514.4247 313.5457 PRESSURE: 146700 0 0 0 0 0 0 0 0 0 GPRESSURE: 146700 0 0 0 0 0 0 0 0 0 PRESSAVG: 146700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146700 0 0 0 0 0 0 0 0 0 ENERGY: 146700 231.1620 677.6415 308.3366 38.4800 -22712.3994 1606.1041 5.5341 0.0000 4311.8620 -15533.2793 310.7968 -15515.3413 -15514.4588 313.8976 PRESSURE: 146750 0 0 0 0 0 0 0 0 0 GPRESSURE: 146750 0 0 0 0 0 0 0 0 0 PRESSAVG: 146750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146750 0 0 0 0 0 0 0 0 0 ENERGY: 146750 229.9306 673.9038 311.5810 44.7666 -22680.4090 1552.5290 4.2470 0.0000 4331.4478 -15532.0031 312.2085 -15513.6535 -15514.2716 314.3315 PRESSURE: 146800 0 0 0 0 0 0 0 0 0 GPRESSURE: 146800 0 0 0 0 0 0 0 0 0 PRESSAVG: 146800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146800 0 0 0 0 0 0 0 0 0 ENERGY: 146800 230.9331 692.9879 305.4670 36.0461 -22755.5698 1542.9272 6.8693 0.0000 4407.8339 -15532.5052 317.7144 -15514.2803 -15515.0291 313.1063 PRESSURE: 146850 0 0 0 0 0 0 0 0 0 GPRESSURE: 146850 0 0 0 0 0 0 0 0 0 PRESSAVG: 146850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146850 0 0 0 0 0 0 0 0 0 ENERGY: 146850 220.4117 687.2564 314.1441 41.7569 -22967.5240 1744.8960 3.2385 0.0000 4422.1821 -15533.6382 318.7486 -15515.7749 -15514.8926 316.0643 PRESSURE: 146900 0 0 0 0 0 0 0 0 0 GPRESSURE: 146900 0 0 0 0 0 0 0 0 0 PRESSAVG: 146900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146900 0 0 0 0 0 0 0 0 0 ENERGY: 146900 241.5776 680.7794 289.7995 39.3848 -22726.2240 1554.9615 5.7397 0.0000 4380.2601 -15533.7212 315.7269 -15516.3594 -15514.3260 315.8265 PRESSURE: 146950 0 0 0 0 0 0 0 0 0 GPRESSURE: 146950 0 0 0 0 0 0 0 0 0 PRESSAVG: 146950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146950 0 0 0 0 0 0 0 0 0 ENERGY: 146950 250.2662 697.1302 295.3317 30.5166 -22632.8319 1533.2415 6.6333 0.0000 4287.4918 -15532.2207 309.0402 -15514.1360 -15514.6796 310.5186 PRESSURE: 147000 0 0 0 0 0 0 0 0 0 GPRESSURE: 147000 0 0 0 0 0 0 0 0 0 PRESSAVG: 147000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147000 0 0 0 0 0 0 0 0 0 TIMING: 147000 CPU: 20876.4, 0.141387/step Wall: 20899.2, 0.141366/step, 13.8617 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 147000 233.8433 698.4517 316.1805 42.1136 -22714.9764 1563.6270 4.1299 0.0000 4323.5456 -15533.0849 311.6389 -15515.3077 -15514.5057 312.1191 PRESSURE: 147050 0 0 0 0 0 0 0 0 0 GPRESSURE: 147050 0 0 0 0 0 0 0 0 0 PRESSAVG: 147050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147050 0 0 0 0 0 0 0 0 0 ENERGY: 147050 212.2014 721.8393 296.0945 38.8299 -22852.2285 1696.9006 5.1802 0.0000 4347.5289 -15533.6538 313.3676 -15515.5367 -15515.0984 312.4165 PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 245.7335 708.8131 306.8396 37.2742 -22816.5775 1589.9050 2.6080 0.0000 4391.0416 -15534.3626 316.5040 -15516.4945 -15514.7979 315.5815 PRESSURE: 147150 0 0 0 0 0 0 0 0 0 GPRESSURE: 147150 0 0 0 0 0 0 0 0 0 PRESSAVG: 147150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147150 0 0 0 0 0 0 0 0 0 ENERGY: 147150 223.0167 730.0939 305.2162 40.7113 -22763.1183 1594.7110 5.2650 0.0000 4331.8773 -15532.2269 312.2395 -15513.8365 -15514.5532 312.5696 PRESSURE: 147200 0 0 0 0 0 0 0 0 0 GPRESSURE: 147200 0 0 0 0 0 0 0 0 0 PRESSAVG: 147200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147200 0 0 0 0 0 0 0 0 0 ENERGY: 147200 264.5120 663.1578 304.6646 39.8188 -22593.6651 1464.4796 2.7648 0.0000 4323.0267 -15531.2407 311.6015 -15512.6823 -15514.7593 314.7748 PRESSURE: 147250 0 0 0 0 0 0 0 0 0 GPRESSURE: 147250 0 0 0 0 0 0 0 0 0 PRESSAVG: 147250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147250 0 0 0 0 0 0 0 0 0 ENERGY: 147250 248.4468 700.9913 322.8163 37.1312 -22815.0381 1609.2997 3.5028 0.0000 4359.7513 -15533.0987 314.2486 -15514.9131 -15514.9708 313.5830 PRESSURE: 147300 0 0 0 0 0 0 0 0 0 GPRESSURE: 147300 0 0 0 0 0 0 0 0 0 PRESSAVG: 147300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147300 0 0 0 0 0 0 0 0 0 ENERGY: 147300 234.0321 689.3329 307.3251 43.2521 -22875.7846 1718.0489 2.9163 0.0000 4348.5782 -15532.2990 313.4433 -15513.7510 -15514.8817 316.5712 PRESSURE: 147350 0 0 0 0 0 0 0 0 0 GPRESSURE: 147350 0 0 0 0 0 0 0 0 0 PRESSAVG: 147350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147350 0 0 0 0 0 0 0 0 0 ENERGY: 147350 230.7837 706.9243 307.1769 43.0462 -22850.9069 1673.4267 6.4198 0.0000 4350.7700 -15532.3593 313.6012 -15514.0833 -15514.5359 314.4667 PRESSURE: 147400 0 0 0 0 0 0 0 0 0 GPRESSURE: 147400 0 0 0 0 0 0 0 0 0 PRESSAVG: 147400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147400 0 0 0 0 0 0 0 0 0 ENERGY: 147400 237.7568 670.3565 304.9195 37.4273 -22907.8863 1715.8780 4.2595 0.0000 4404.4796 -15532.8091 317.4726 -15514.5591 -15514.7889 318.2938 PRESSURE: 147450 0 0 0 0 0 0 0 0 0 GPRESSURE: 147450 0 0 0 0 0 0 0 0 0 PRESSAVG: 147450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147450 0 0 0 0 0 0 0 0 0 ENERGY: 147450 251.6271 699.2168 307.7468 43.8957 -22763.7517 1576.7985 4.9653 0.0000 4347.4065 -15532.0950 313.3588 -15513.6920 -15514.6681 315.1924 PRESSURE: 147500 0 0 0 0 0 0 0 0 0 GPRESSURE: 147500 0 0 0 0 0 0 0 0 0 PRESSAVG: 147500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147500 0 0 0 0 0 0 0 0 0 TIMING: 147500 CPU: 20947.6, 0.142272/step Wall: 20970.3, 0.142252/step, 13.9288 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 147500 230.9314 681.5771 310.1817 34.3697 -22685.7110 1462.5242 2.3399 0.0000 4431.0052 -15532.7817 319.3846 -15514.7052 -15514.5046 315.5451 PRESSURE: 147550 0 0 0 0 0 0 0 0 0 GPRESSURE: 147550 0 0 0 0 0 0 0 0 0 PRESSAVG: 147550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147550 0 0 0 0 0 0 0 0 0 ENERGY: 147550 236.7093 707.7051 304.6185 40.8219 -22853.5443 1683.9613 4.3599 0.0000 4342.8647 -15532.5035 313.0314 -15514.2572 -15514.5349 316.9594 PRESSURE: 147600 0 0 0 0 0 0 0 0 0 GPRESSURE: 147600 0 0 0 0 0 0 0 0 0 PRESSAVG: 147600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147600 0 0 0 0 0 0 0 0 0 ENERGY: 147600 244.4222 700.0508 280.8597 45.4131 -22714.0792 1501.8587 3.0740 0.0000 4404.6400 -15533.7606 317.4842 -15516.0072 -15514.0983 314.8222 PRESSURE: 147650 0 0 0 0 0 0 0 0 0 GPRESSURE: 147650 0 0 0 0 0 0 0 0 0 PRESSAVG: 147650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147650 0 0 0 0 0 0 0 0 0 ENERGY: 147650 216.4141 691.3509 293.1575 44.6381 -22845.9563 1685.5314 2.7296 0.0000 4377.5482 -15534.5864 315.5314 -15517.0273 -15514.5439 316.5661 PRESSURE: 147700 0 0 0 0 0 0 0 0 0 GPRESSURE: 147700 0 0 0 0 0 0 0 0 0 PRESSAVG: 147700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147700 0 0 0 0 0 0 0 0 0 ENERGY: 147700 221.4658 687.4267 300.5364 45.1179 -22818.4877 1631.0070 4.3079 0.0000 4394.7432 -15533.8827 316.7708 -15516.1995 -15514.6737 313.5529 PRESSURE: 147750 0 0 0 0 0 0 0 0 0 GPRESSURE: 147750 0 0 0 0 0 0 0 0 0 PRESSAVG: 147750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147750 0 0 0 0 0 0 0 0 0 ENERGY: 147750 237.1286 692.2023 284.5052 45.8935 -22731.4185 1592.7905 4.4014 0.0000 4343.1223 -15531.3745 313.0500 -15512.7925 -15514.6748 316.2875 PRESSURE: 147800 0 0 0 0 0 0 0 0 0 GPRESSURE: 147800 0 0 0 0 0 0 0 0 0 PRESSAVG: 147800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147800 0 0 0 0 0 0 0 0 0 ENERGY: 147800 245.7614 704.0612 294.4627 48.9648 -22860.6138 1627.3609 8.8449 0.0000 4397.9514 -15533.2064 317.0020 -15515.3253 -15514.3941 314.8757 PRESSURE: 147850 0 0 0 0 0 0 0 0 0 GPRESSURE: 147850 0 0 0 0 0 0 0 0 0 PRESSAVG: 147850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147850 0 0 0 0 0 0 0 0 0 ENERGY: 147850 225.4070 711.4032 322.3085 47.7767 -22796.9738 1636.4631 3.7076 0.0000 4317.3396 -15532.5680 311.1916 -15514.4923 -15514.6993 315.8146 PRESSURE: 147900 0 0 0 0 0 0 0 0 0 GPRESSURE: 147900 0 0 0 0 0 0 0 0 0 PRESSAVG: 147900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147900 0 0 0 0 0 0 0 0 0 ENERGY: 147900 227.9179 705.8640 299.7664 45.4635 -22769.7131 1638.2289 7.4450 0.0000 4312.5480 -15532.4793 310.8462 -15514.2783 -15514.9150 312.3081 PRESSURE: 147950 0 0 0 0 0 0 0 0 0 GPRESSURE: 147950 0 0 0 0 0 0 0 0 0 PRESSAVG: 147950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147950 0 0 0 0 0 0 0 0 0 ENERGY: 147950 238.6280 656.2244 292.3654 38.7095 -22633.4393 1476.7502 6.8999 0.0000 4390.1080 -15533.7538 316.4367 -15516.0790 -15514.6464 313.0701 PRESSURE: 148000 0 0 0 0 0 0 0 0 0 GPRESSURE: 148000 0 0 0 0 0 0 0 0 0 PRESSAVG: 148000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148000 0 0 0 0 0 0 0 0 0 TIMING: 148000 CPU: 21018.5, 0.141862/step Wall: 21041.2, 0.141842/step, 13.869 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 148000 221.4924 735.0237 291.5110 48.3877 -22655.2495 1502.2792 6.4669 0.0000 4317.8037 -15532.2850 311.2250 -15514.0286 -15515.1429 311.8140 PRESSURE: 148050 0 0 0 0 0 0 0 0 0 GPRESSURE: 148050 0 0 0 0 0 0 0 0 0 PRESSAVG: 148050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148050 0 0 0 0 0 0 0 0 0 ENERGY: 148050 207.1629 670.1262 299.7768 48.9095 -22848.3794 1657.2974 7.5981 0.0000 4423.4511 -15534.0572 318.8401 -15516.2453 -15515.0355 315.3829 PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 215.7380 673.7533 302.3902 37.3847 -22762.6481 1646.8715 8.2249 0.0000 4344.0908 -15534.1947 313.1198 -15516.7320 -15514.6623 314.2314 PRESSURE: 148150 0 0 0 0 0 0 0 0 0 GPRESSURE: 148150 0 0 0 0 0 0 0 0 0 PRESSAVG: 148150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148150 0 0 0 0 0 0 0 0 0 ENERGY: 148150 234.8832 675.3135 310.7128 39.9655 -22821.3456 1626.5965 7.6716 0.0000 4392.6340 -15533.5686 316.6188 -15515.7482 -15514.8399 313.3335 PRESSURE: 148200 0 0 0 0 0 0 0 0 0 GPRESSURE: 148200 0 0 0 0 0 0 0 0 0 PRESSAVG: 148200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148200 0 0 0 0 0 0 0 0 0 ENERGY: 148200 245.4646 688.9368 295.0532 42.2045 -22780.7918 1663.1835 4.3501 0.0000 4307.1474 -15534.4518 310.4569 -15517.0386 -15514.4101 313.7318 PRESSURE: 148250 0 0 0 0 0 0 0 0 0 GPRESSURE: 148250 0 0 0 0 0 0 0 0 0 PRESSAVG: 148250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148250 0 0 0 0 0 0 0 0 0 ENERGY: 148250 221.4482 728.2475 291.5404 44.5352 -22656.2111 1548.1199 4.6876 0.0000 4286.4372 -15531.1950 308.9642 -15512.7738 -15514.3538 311.8849 PRESSURE: 148300 0 0 0 0 0 0 0 0 0 GPRESSURE: 148300 0 0 0 0 0 0 0 0 0 PRESSAVG: 148300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148300 0 0 0 0 0 0 0 0 0 ENERGY: 148300 205.0761 700.0488 301.7468 43.6834 -22794.9934 1643.5579 3.8214 0.0000 4363.7755 -15533.2834 314.5387 -15515.4048 -15514.8864 311.1459 PRESSURE: 148350 0 0 0 0 0 0 0 0 0 GPRESSURE: 148350 0 0 0 0 0 0 0 0 0 PRESSAVG: 148350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148350 0 0 0 0 0 0 0 0 0 ENERGY: 148350 224.4575 662.4399 282.3286 46.4495 -22709.2002 1588.7760 5.2735 0.0000 4365.4742 -15534.0009 314.6611 -15516.4596 -15514.5592 314.4159 PRESSURE: 148400 0 0 0 0 0 0 0 0 0 GPRESSURE: 148400 0 0 0 0 0 0 0 0 0 PRESSAVG: 148400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148400 0 0 0 0 0 0 0 0 0 ENERGY: 148400 231.1357 708.6182 296.6470 43.2473 -22695.8855 1557.2545 2.9090 0.0000 4324.8565 -15531.2173 311.7334 -15512.6037 -15514.6519 313.7617 PRESSURE: 148450 0 0 0 0 0 0 0 0 0 GPRESSURE: 148450 0 0 0 0 0 0 0 0 0 PRESSAVG: 148450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148450 0 0 0 0 0 0 0 0 0 ENERGY: 148450 236.9345 689.9287 291.8779 38.1945 -22655.5671 1541.5293 7.2665 0.0000 4318.8633 -15530.9724 311.3014 -15512.5070 -15514.6166 313.5196 PRESSURE: 148500 0 0 0 0 0 0 0 0 0 GPRESSURE: 148500 0 0 0 0 0 0 0 0 0 PRESSAVG: 148500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148500 0 0 0 0 0 0 0 0 0 TIMING: 148500 CPU: 21089.4, 0.14188/step Wall: 21112.5, 0.142526/step, 13.9161 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 148500 249.2218 663.1294 294.0617 42.3263 -22650.0280 1513.7455 4.1846 0.0000 4350.1251 -15533.2336 313.5548 -15515.4451 -15514.3750 313.9095 PRESSURE: 148550 0 0 0 0 0 0 0 0 0 GPRESSURE: 148550 0 0 0 0 0 0 0 0 0 PRESSAVG: 148550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148550 0 0 0 0 0 0 0 0 0 ENERGY: 148550 269.2824 666.1529 298.9894 41.5552 -22729.8100 1565.0626 3.8571 0.0000 4353.2639 -15531.6467 313.7810 -15513.2464 -15514.6064 315.0773 PRESSURE: 148600 0 0 0 0 0 0 0 0 0 GPRESSURE: 148600 0 0 0 0 0 0 0 0 0 PRESSAVG: 148600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148600 0 0 0 0 0 0 0 0 0 ENERGY: 148600 245.1063 714.9932 314.4477 36.6261 -22665.9099 1566.2133 5.1342 0.0000 4252.5616 -15530.8274 306.5224 -15512.0893 -15514.2899 312.5976 PRESSURE: 148650 0 0 0 0 0 0 0 0 0 GPRESSURE: 148650 0 0 0 0 0 0 0 0 0 PRESSAVG: 148650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148650 0 0 0 0 0 0 0 0 0 ENERGY: 148650 239.2390 701.6475 308.5543 46.2240 -22693.2660 1499.0229 6.7414 0.0000 4358.8690 -15532.9679 314.1850 -15514.7053 -15514.8494 311.0365 PRESSURE: 148700 0 0 0 0 0 0 0 0 0 GPRESSURE: 148700 0 0 0 0 0 0 0 0 0 PRESSAVG: 148700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148700 0 0 0 0 0 0 0 0 0 ENERGY: 148700 220.3182 684.9120 300.4211 46.3235 -22785.4041 1618.0774 5.6086 0.0000 4375.3523 -15534.3909 315.3731 -15516.3000 -15514.7908 314.8295 PRESSURE: 148750 0 0 0 0 0 0 0 0 0 GPRESSURE: 148750 0 0 0 0 0 0 0 0 0 PRESSAVG: 148750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148750 0 0 0 0 0 0 0 0 0 ENERGY: 148750 232.6274 682.6486 306.7967 41.0463 -22861.6653 1652.1959 1.9333 0.0000 4411.7145 -15532.7026 317.9941 -15514.3449 -15514.4024 316.1700 PRESSURE: 148800 0 0 0 0 0 0 0 0 0 GPRESSURE: 148800 0 0 0 0 0 0 0 0 0 PRESSAVG: 148800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148800 0 0 0 0 0 0 0 0 0 ENERGY: 148800 244.5199 681.5650 296.3338 49.2443 -22683.2463 1527.2587 8.0204 0.0000 4342.9821 -15533.3222 313.0399 -15515.6037 -15514.3546 313.7283 PRESSURE: 148850 0 0 0 0 0 0 0 0 0 GPRESSURE: 148850 0 0 0 0 0 0 0 0 0 PRESSAVG: 148850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148850 0 0 0 0 0 0 0 0 0 ENERGY: 148850 230.9643 711.6128 293.4631 40.5691 -22767.5027 1608.6565 4.4700 0.0000 4345.3935 -15532.3734 313.2137 -15514.4955 -15514.5263 311.3913 PRESSURE: 148900 0 0 0 0 0 0 0 0 0 GPRESSURE: 148900 0 0 0 0 0 0 0 0 0 PRESSAVG: 148900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148900 0 0 0 0 0 0 0 0 0 ENERGY: 148900 253.0275 673.1005 306.2098 41.7858 -22744.8643 1566.2074 6.5913 0.0000 4365.1596 -15532.7824 314.6384 -15514.8961 -15514.5522 315.8678 PRESSURE: 148950 0 0 0 0 0 0 0 0 0 GPRESSURE: 148950 0 0 0 0 0 0 0 0 0 PRESSAVG: 148950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148950 0 0 0 0 0 0 0 0 0 ENERGY: 148950 259.4717 682.6396 283.8649 39.3509 -22648.5809 1501.9873 5.4446 0.0000 4343.5481 -15532.2738 313.0807 -15514.1398 -15514.6420 313.4015 PRESSURE: 149000 0 0 0 0 0 0 0 0 0 GPRESSURE: 149000 0 0 0 0 0 0 0 0 0 PRESSAVG: 149000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149000 0 0 0 0 0 0 0 0 0 TIMING: 149000 CPU: 21160.5, 0.142038/step Wall: 21183.5, 0.142017/step, 13.8466 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 149000 244.8831 716.9169 301.2989 47.6684 -22723.6534 1580.1319 4.2230 0.0000 4296.7348 -15531.7964 309.7064 -15513.4448 -15514.6431 313.0913 PRESSURE: 149050 0 0 0 0 0 0 0 0 0 GPRESSURE: 149050 0 0 0 0 0 0 0 0 0 PRESSAVG: 149050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149050 0 0 0 0 0 0 0 0 0 ENERGY: 149050 225.0184 709.2758 299.6172 39.8659 -22607.0877 1494.0359 3.0136 0.0000 4304.5579 -15531.7030 310.2703 -15513.6067 -15514.1891 311.8744 PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 211.0688 678.2010 292.2450 44.1517 -22639.2950 1530.4173 1.8369 0.0000 4347.5925 -15533.7816 313.3722 -15515.9287 -15515.1765 312.4086 PRESSURE: 149150 0 0 0 0 0 0 0 0 0 GPRESSURE: 149150 0 0 0 0 0 0 0 0 0 PRESSAVG: 149150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149150 0 0 0 0 0 0 0 0 0 ENERGY: 149150 227.6680 688.3349 296.9699 44.6981 -22596.3639 1488.3929 6.5330 0.0000 4311.2381 -15532.5290 310.7518 -15514.3354 -15514.1748 309.8698 PRESSURE: 149200 0 0 0 0 0 0 0 0 0 GPRESSURE: 149200 0 0 0 0 0 0 0 0 0 PRESSAVG: 149200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149200 0 0 0 0 0 0 0 0 0 ENERGY: 149200 225.3687 705.8068 309.0200 41.6411 -22687.2389 1541.0393 4.5776 0.0000 4327.7987 -15531.9870 311.9455 -15513.6626 -15514.5628 312.2179 PRESSURE: 149250 0 0 0 0 0 0 0 0 0 GPRESSURE: 149250 0 0 0 0 0 0 0 0 0 PRESSAVG: 149250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149250 0 0 0 0 0 0 0 0 0 ENERGY: 149250 213.8647 687.9163 302.8284 45.6518 -22729.5181 1597.0812 2.8729 0.0000 4345.6859 -15533.6169 313.2348 -15515.7960 -15514.5055 314.4796 PRESSURE: 149300 0 0 0 0 0 0 0 0 0 GPRESSURE: 149300 0 0 0 0 0 0 0 0 0 PRESSAVG: 149300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149300 0 0 0 0 0 0 0 0 0 ENERGY: 149300 249.2006 662.9208 312.5998 38.5573 -22761.7977 1604.4446 2.5422 0.0000 4359.2798 -15532.2526 314.2146 -15514.1599 -15514.3405 314.4026 PRESSURE: 149350 0 0 0 0 0 0 0 0 0 GPRESSURE: 149350 0 0 0 0 0 0 0 0 0 PRESSAVG: 149350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149350 0 0 0 0 0 0 0 0 0 ENERGY: 149350 227.0991 724.3189 299.4526 37.3760 -22802.2185 1584.1524 2.4436 0.0000 4394.8284 -15532.5476 316.7769 -15514.4011 -15514.7363 313.8300 PRESSURE: 149400 0 0 0 0 0 0 0 0 0 GPRESSURE: 149400 0 0 0 0 0 0 0 0 0 PRESSAVG: 149400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149400 0 0 0 0 0 0 0 0 0 ENERGY: 149400 211.0021 698.4735 298.8731 41.4326 -22860.9891 1660.1040 2.2196 0.0000 4415.5717 -15533.3124 318.2721 -15515.3104 -15514.8375 315.1641 PRESSURE: 149450 0 0 0 0 0 0 0 0 0 GPRESSURE: 149450 0 0 0 0 0 0 0 0 0 PRESSAVG: 149450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149450 0 0 0 0 0 0 0 0 0 ENERGY: 149450 228.8590 702.6239 293.6440 36.9126 -22752.5812 1580.6199 1.2063 0.0000 4376.7623 -15531.9532 315.4748 -15513.5377 -15514.5356 315.6024 PRESSURE: 149500 0 0 0 0 0 0 0 0 0 GPRESSURE: 149500 0 0 0 0 0 0 0 0 0 PRESSAVG: 149500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149500 0 0 0 0 0 0 0 0 0 TIMING: 149500 CPU: 21231.4, 0.141846/step Wall: 21254.4, 0.141826/step, 13.8083 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 149500 228.2014 674.8180 307.4609 40.2779 -22718.9515 1551.8030 6.0871 0.0000 4377.5508 -15532.7523 315.5316 -15514.6827 -15514.4304 316.0854 PRESSURE: 149550 0 0 0 0 0 0 0 0 0 GPRESSURE: 149550 0 0 0 0 0 0 0 0 0 PRESSAVG: 149550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149550 0 0 0 0 0 0 0 0 0 ENERGY: 149550 236.1777 638.5425 300.9960 41.8079 -22748.4703 1596.5293 3.4239 0.0000 4395.5631 -15535.4298 316.8299 -15518.1939 -15514.9459 313.7773 PRESSURE: 149600 0 0 0 0 0 0 0 0 0 GPRESSURE: 149600 0 0 0 0 0 0 0 0 0 PRESSAVG: 149600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149600 0 0 0 0 0 0 0 0 0 ENERGY: 149600 224.7426 689.9525 305.8194 45.3172 -22811.6431 1594.8303 6.1138 0.0000 4411.4072 -15533.4601 317.9719 -15515.4142 -15514.7879 312.8096 PRESSURE: 149650 0 0 0 0 0 0 0 0 0 GPRESSURE: 149650 0 0 0 0 0 0 0 0 0 PRESSAVG: 149650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149650 0 0 0 0 0 0 0 0 0 ENERGY: 149650 236.4817 688.4030 300.2572 40.8278 -22823.3173 1668.3549 5.5399 0.0000 4350.8743 -15532.5786 313.6088 -15514.2962 -15514.4884 313.4164 PRESSURE: 149700 0 0 0 0 0 0 0 0 0 GPRESSURE: 149700 0 0 0 0 0 0 0 0 0 PRESSAVG: 149700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149700 0 0 0 0 0 0 0 0 0 ENERGY: 149700 236.9472 708.1304 303.3346 42.5940 -22866.7350 1692.2084 4.8186 0.0000 4345.4242 -15533.2775 313.2159 -15515.2664 -15514.3735 314.7296 PRESSURE: 149750 0 0 0 0 0 0 0 0 0 GPRESSURE: 149750 0 0 0 0 0 0 0 0 0 PRESSAVG: 149750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149750 0 0 0 0 0 0 0 0 0 ENERGY: 149750 235.5969 681.8048 311.8403 44.9922 -22893.5815 1719.0069 5.7578 0.0000 4361.9178 -15532.6648 314.4048 -15514.2600 -15515.0004 314.5960 PRESSURE: 149800 0 0 0 0 0 0 0 0 0 GPRESSURE: 149800 0 0 0 0 0 0 0 0 0 PRESSAVG: 149800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149800 0 0 0 0 0 0 0 0 0 ENERGY: 149800 235.5212 670.8613 311.3878 45.3849 -22797.2746 1610.2410 3.1935 0.0000 4387.2188 -15533.4661 316.2285 -15515.4359 -15514.7236 313.8530 PRESSURE: 149850 0 0 0 0 0 0 0 0 0 GPRESSURE: 149850 0 0 0 0 0 0 0 0 0 PRESSAVG: 149850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149850 0 0 0 0 0 0 0 0 0 ENERGY: 149850 238.5527 680.5742 305.6896 42.3318 -22715.2366 1595.6265 4.7742 0.0000 4315.0181 -15532.6696 311.0243 -15514.5699 -15514.4015 313.0319 PRESSURE: 149900 0 0 0 0 0 0 0 0 0 GPRESSURE: 149900 0 0 0 0 0 0 0 0 0 PRESSAVG: 149900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149900 0 0 0 0 0 0 0 0 0 ENERGY: 149900 235.0767 706.8188 303.6587 40.5393 -22806.4949 1610.0228 2.4656 0.0000 4374.3669 -15533.5461 315.3021 -15515.7436 -15514.7590 315.2174 PRESSURE: 149950 0 0 0 0 0 0 0 0 0 GPRESSURE: 149950 0 0 0 0 0 0 0 0 0 PRESSAVG: 149950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149950 0 0 0 0 0 0 0 0 0 ENERGY: 149950 253.3559 671.3520 295.1429 43.6474 -22709.7131 1499.6154 7.9364 0.0000 4403.5729 -15535.0902 317.4072 -15517.7861 -15514.9827 313.6422 PRESSURE: 150000 0 0 0 0 0 0 0 0 0 GPRESSURE: 150000 0 0 0 0 0 0 0 0 0 PRESSAVG: 150000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150000 0 0 0 0 0 0 0 0 0 TIMING: 150000 CPU: 21302.2, 0.141566/step Wall: 21325.2, 0.14155/step, 13.7618 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 150000 252.8918 713.7068 319.4291 44.2843 -22818.7885 1635.7078 10.0534 0.0000 4311.9317 -15530.7836 310.8018 -15511.9344 -15514.5797 312.7954 PRESSURE: 150050 0 0 0 0 0 0 0 0 0 GPRESSURE: 150050 0 0 0 0 0 0 0 0 0 PRESSAVG: 150050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150050 0 0 0 0 0 0 0 0 0 ENERGY: 150050 244.8698 688.0034 304.3877 42.4703 -22774.2373 1581.6000 2.7253 0.0000 4377.0231 -15533.1577 315.4936 -15515.2567 -15514.5583 315.3172 PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 225.4353 681.2965 315.3773 40.3393 -22825.6358 1566.9788 3.5566 0.0000 4458.9927 -15533.6592 321.4019 -15515.7739 -15514.7628 315.7813 PRESSURE: 150150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150150 0 0 0 0 0 0 0 0 0 PRESSAVG: 150150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150150 0 0 0 0 0 0 0 0 0 ENERGY: 150150 205.5403 726.1518 310.8344 42.8105 -22672.8777 1514.9818 4.1062 0.0000 4337.0190 -15531.4339 312.6101 -15513.1911 -15513.9566 314.2462 PRESSURE: 150200 0 0 0 0 0 0 0 0 0 GPRESSURE: 150200 0 0 0 0 0 0 0 0 0 PRESSAVG: 150200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150200 0 0 0 0 0 0 0 0 0 ENERGY: 150200 242.5243 653.7399 307.3960 47.1973 -22857.4994 1711.9538 6.5317 0.0000 4355.4782 -15532.6781 313.9406 -15514.2339 -15515.1257 313.1195 PRESSURE: 150250 0 0 0 0 0 0 0 0 0 GPRESSURE: 150250 0 0 0 0 0 0 0 0 0 PRESSAVG: 150250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150250 0 0 0 0 0 0 0 0 0 ENERGY: 150250 223.5090 697.7973 298.4695 43.0234 -22741.1389 1575.8387 1.9375 0.0000 4367.7728 -15532.7908 314.8268 -15514.6058 -15514.7251 315.0520 PRESSURE: 150300 0 0 0 0 0 0 0 0 0 GPRESSURE: 150300 0 0 0 0 0 0 0 0 0 PRESSAVG: 150300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150300 0 0 0 0 0 0 0 0 0 ENERGY: 150300 252.8508 663.2678 298.7114 43.9551 -22797.9335 1602.0099 3.1070 0.0000 4400.5843 -15533.4471 317.1918 -15514.9679 -15515.5048 314.3796 PRESSURE: 150350 0 0 0 0 0 0 0 0 0 GPRESSURE: 150350 0 0 0 0 0 0 0 0 0 PRESSAVG: 150350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150350 0 0 0 0 0 0 0 0 0 ENERGY: 150350 218.9381 708.6517 306.9533 38.1117 -22755.7651 1605.5127 3.6994 0.0000 4341.6154 -15532.2828 312.9414 -15513.7235 -15514.5136 315.7576 PRESSURE: 150400 0 0 0 0 0 0 0 0 0 GPRESSURE: 150400 0 0 0 0 0 0 0 0 0 PRESSAVG: 150400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150400 0 0 0 0 0 0 0 0 0 ENERGY: 150400 230.0690 685.5465 300.6951 41.3863 -22695.2997 1563.9107 3.2695 0.0000 4337.6504 -15532.7723 312.6556 -15514.5106 -15514.0330 312.8895 PRESSURE: 150450 0 0 0 0 0 0 0 0 0 GPRESSURE: 150450 0 0 0 0 0 0 0 0 0 PRESSAVG: 150450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150450 0 0 0 0 0 0 0 0 0 ENERGY: 150450 253.3586 726.3470 293.3269 37.8319 -22828.1446 1637.1432 2.9448 0.0000 4344.9379 -15532.2542 313.1809 -15513.7048 -15514.4595 314.8865 PRESSURE: 150500 0 0 0 0 0 0 0 0 0 GPRESSURE: 150500 0 0 0 0 0 0 0 0 0 PRESSAVG: 150500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150500 0 0 0 0 0 0 0 0 0 TIMING: 150500 CPU: 21373.3, 0.14222/step Wall: 21396.6, 0.142889/step, 13.8721 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 150500 240.7984 681.9655 307.6441 43.7004 -22871.3513 1642.3453 3.4862 0.0000 4417.5031 -15533.9083 318.4113 -15516.0579 -15514.8076 314.6272 PRESSURE: 150550 0 0 0 0 0 0 0 0 0 GPRESSURE: 150550 0 0 0 0 0 0 0 0 0 PRESSAVG: 150550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150550 0 0 0 0 0 0 0 0 0 ENERGY: 150550 239.1931 704.2055 308.2528 45.9059 -22679.5136 1482.5930 1.2630 0.0000 4365.5247 -15532.5756 314.6648 -15514.4634 -15514.7450 313.9346 PRESSURE: 150600 0 0 0 0 0 0 0 0 0 GPRESSURE: 150600 0 0 0 0 0 0 0 0 0 PRESSAVG: 150600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150600 0 0 0 0 0 0 0 0 0 ENERGY: 150600 215.3726 686.8872 308.4747 44.8094 -22771.9656 1598.2320 3.0621 0.0000 4382.3788 -15532.7487 315.8796 -15514.6286 -15514.7942 312.3672 PRESSURE: 150650 0 0 0 0 0 0 0 0 0 GPRESSURE: 150650 0 0 0 0 0 0 0 0 0 PRESSAVG: 150650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150650 0 0 0 0 0 0 0 0 0 ENERGY: 150650 214.9137 709.4369 299.1988 41.4632 -22868.3536 1656.1689 3.9078 0.0000 4408.4608 -15534.8035 317.7596 -15517.4019 -15514.9928 312.9353 PRESSURE: 150700 0 0 0 0 0 0 0 0 0 GPRESSURE: 150700 0 0 0 0 0 0 0 0 0 PRESSAVG: 150700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150700 0 0 0 0 0 0 0 0 0 ENERGY: 150700 210.9458 690.1682 303.7737 39.2744 -22717.8362 1561.4713 2.3497 0.0000 4376.2156 -15533.6376 315.4353 -15515.8318 -15514.7376 316.2251 PRESSURE: 150750 0 0 0 0 0 0 0 0 0 GPRESSURE: 150750 0 0 0 0 0 0 0 0 0 PRESSAVG: 150750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150750 0 0 0 0 0 0 0 0 0 ENERGY: 150750 230.8156 709.4409 294.5752 39.3528 -22692.3232 1592.1840 4.5345 0.0000 4289.2297 -15532.1904 309.1654 -15513.9328 -15514.4610 311.6720 PRESSURE: 150800 0 0 0 0 0 0 0 0 0 GPRESSURE: 150800 0 0 0 0 0 0 0 0 0 PRESSAVG: 150800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150800 0 0 0 0 0 0 0 0 0 ENERGY: 150800 238.5902 706.3886 301.8079 41.0153 -22655.7048 1558.2717 3.6552 0.0000 4274.8878 -15531.0881 308.1317 -15512.6758 -15514.1727 311.0412 PRESSURE: 150850 0 0 0 0 0 0 0 0 0 GPRESSURE: 150850 0 0 0 0 0 0 0 0 0 PRESSAVG: 150850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150850 0 0 0 0 0 0 0 0 0 ENERGY: 150850 234.6100 700.1070 297.9770 38.2343 -22679.0501 1568.7805 4.2675 0.0000 4302.2526 -15532.8212 310.1041 -15515.1260 -15514.4949 310.8360 PRESSURE: 150900 0 0 0 0 0 0 0 0 0 GPRESSURE: 150900 0 0 0 0 0 0 0 0 0 PRESSAVG: 150900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150900 0 0 0 0 0 0 0 0 0 ENERGY: 150900 243.1655 676.0797 305.4129 39.4758 -22661.3447 1560.5863 5.9383 0.0000 4298.3685 -15532.3177 309.8242 -15514.5739 -15514.2579 310.7603 PRESSURE: 150950 0 0 0 0 0 0 0 0 0 GPRESSURE: 150950 0 0 0 0 0 0 0 0 0 PRESSAVG: 150950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150950 0 0 0 0 0 0 0 0 0 ENERGY: 150950 224.1443 692.8519 292.5914 44.8715 -22768.6931 1588.8227 8.0484 0.0000 4384.5154 -15532.8474 316.0336 -15515.2153 -15514.2500 312.9653 PRESSURE: 151000 0 0 0 0 0 0 0 0 0 GPRESSURE: 151000 0 0 0 0 0 0 0 0 0 PRESSAVG: 151000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151000 0 0 0 0 0 0 0 0 0 TIMING: 151000 CPU: 21444, 0.141508/step Wall: 21467.4, 0.141487/step, 13.7164 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 151000 238.6195 688.4059 311.7246 41.5134 -22796.8066 1600.0776 2.1163 0.0000 4382.5797 -15531.7697 315.8941 -15513.7341 -15514.5085 316.3065 PRESSURE: 151050 0 0 0 0 0 0 0 0 0 GPRESSURE: 151050 0 0 0 0 0 0 0 0 0 PRESSAVG: 151050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151050 0 0 0 0 0 0 0 0 0 ENERGY: 151050 216.4090 687.4787 309.8006 37.8262 -22936.9543 1739.4947 2.1986 0.0000 4411.4436 -15532.3028 317.9746 -15514.1720 -15514.7822 316.1869 PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 237.9195 690.7610 291.1320 45.8092 -22687.1807 1545.8184 2.5685 0.0000 4341.2245 -15531.9477 312.9132 -15514.0625 -15514.0628 316.6617 PRESSURE: 151150 0 0 0 0 0 0 0 0 0 GPRESSURE: 151150 0 0 0 0 0 0 0 0 0 PRESSAVG: 151150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151150 0 0 0 0 0 0 0 0 0 ENERGY: 151150 264.7632 664.4742 302.3786 45.0370 -22657.6400 1573.4828 4.6463 0.0000 4270.5826 -15532.2753 307.8214 -15514.3014 -15514.6389 311.9124 PRESSURE: 151200 0 0 0 0 0 0 0 0 0 GPRESSURE: 151200 0 0 0 0 0 0 0 0 0 PRESSAVG: 151200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151200 0 0 0 0 0 0 0 0 0 ENERGY: 151200 240.3654 725.0955 289.5989 38.2194 -22875.5423 1671.5568 4.4947 0.0000 4373.8862 -15532.3255 315.2674 -15514.2125 -15514.7884 313.0927 PRESSURE: 151250 0 0 0 0 0 0 0 0 0 GPRESSURE: 151250 0 0 0 0 0 0 0 0 0 PRESSAVG: 151250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151250 0 0 0 0 0 0 0 0 0 ENERGY: 151250 223.5161 682.8010 307.6187 43.0464 -22726.0624 1586.3049 3.8099 0.0000 4346.6190 -15532.3464 313.3020 -15514.2638 -15514.1409 315.4120 PRESSURE: 151300 0 0 0 0 0 0 0 0 0 GPRESSURE: 151300 0 0 0 0 0 0 0 0 0 PRESSAVG: 151300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151300 0 0 0 0 0 0 0 0 0 ENERGY: 151300 222.8997 726.8676 305.9270 38.4015 -22751.7755 1543.2378 6.9570 0.0000 4374.1971 -15533.2877 315.2899 -15515.6003 -15514.5582 313.4036 PRESSURE: 151350 0 0 0 0 0 0 0 0 0 GPRESSURE: 151350 0 0 0 0 0 0 0 0 0 PRESSAVG: 151350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151350 0 0 0 0 0 0 0 0 0 ENERGY: 151350 253.4734 668.3396 298.9437 44.0328 -22859.6725 1697.3136 4.3807 0.0000 4360.9846 -15532.2040 314.3375 -15514.2330 -15514.7186 315.8790 PRESSURE: 151400 0 0 0 0 0 0 0 0 0 GPRESSURE: 151400 0 0 0 0 0 0 0 0 0 PRESSAVG: 151400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151400 0 0 0 0 0 0 0 0 0 ENERGY: 151400 234.7572 686.7794 304.9131 38.5182 -22742.5048 1581.0892 5.5754 0.0000 4359.6515 -15531.2207 314.2414 -15513.1405 -15514.0464 312.2615 PRESSURE: 151450 0 0 0 0 0 0 0 0 0 GPRESSURE: 151450 0 0 0 0 0 0 0 0 0 PRESSAVG: 151450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151450 0 0 0 0 0 0 0 0 0 ENERGY: 151450 246.7189 674.7790 293.2403 38.2474 -22659.2717 1543.6964 13.7159 0.0000 4316.3487 -15532.5252 311.1202 -15514.8380 -15514.8283 312.1888 PRESSURE: 151500 0 0 0 0 0 0 0 0 0 GPRESSURE: 151500 0 0 0 0 0 0 0 0 0 PRESSAVG: 151500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151500 0 0 0 0 0 0 0 0 0 TIMING: 151500 CPU: 21514.9, 0.14171/step Wall: 21538.2, 0.141691/step, 13.7165 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 151500 220.8072 719.3317 287.5942 46.1769 -22669.3607 1555.1552 3.5967 0.0000 4304.4987 -15532.2002 310.2660 -15514.4158 -15514.0353 312.1496 PRESSURE: 151550 0 0 0 0 0 0 0 0 0 GPRESSURE: 151550 0 0 0 0 0 0 0 0 0 PRESSAVG: 151550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151550 0 0 0 0 0 0 0 0 0 ENERGY: 151550 227.4541 696.2081 303.0261 40.4936 -22860.6215 1678.8116 2.4906 0.0000 4380.2243 -15531.9130 315.7243 -15513.7598 -15514.6590 313.7599 PRESSURE: 151600 0 0 0 0 0 0 0 0 0 GPRESSURE: 151600 0 0 0 0 0 0 0 0 0 PRESSAVG: 151600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151600 0 0 0 0 0 0 0 0 0 ENERGY: 151600 238.3108 706.8364 304.1058 48.9783 -22787.1120 1565.3804 5.4143 0.0000 4385.7831 -15532.3029 316.1250 -15514.4026 -15514.6096 312.8742 PRESSURE: 151650 0 0 0 0 0 0 0 0 0 GPRESSURE: 151650 0 0 0 0 0 0 0 0 0 PRESSAVG: 151650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151650 0 0 0 0 0 0 0 0 0 ENERGY: 151650 230.8026 690.2309 301.8974 41.5832 -22641.3238 1534.6443 4.6000 0.0000 4305.3737 -15532.1918 310.3291 -15514.3189 -15514.3177 313.4038 PRESSURE: 151700 0 0 0 0 0 0 0 0 0 GPRESSURE: 151700 0 0 0 0 0 0 0 0 0 PRESSAVG: 151700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151700 0 0 0 0 0 0 0 0 0 ENERGY: 151700 229.2418 694.6901 291.2848 42.8891 -22807.1838 1626.3236 3.5312 0.0000 4385.7814 -15533.4419 316.1248 -15516.0093 -15514.4479 314.5284 PRESSURE: 151750 0 0 0 0 0 0 0 0 0 GPRESSURE: 151750 0 0 0 0 0 0 0 0 0 PRESSAVG: 151750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151750 0 0 0 0 0 0 0 0 0 ENERGY: 151750 220.1080 688.4316 312.5975 39.0179 -22740.6689 1592.4517 3.3354 0.0000 4351.9799 -15532.7469 313.6884 -15515.0533 -15514.6052 311.5655 PRESSURE: 151800 0 0 0 0 0 0 0 0 0 GPRESSURE: 151800 0 0 0 0 0 0 0 0 0 PRESSAVG: 151800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151800 0 0 0 0 0 0 0 0 0 ENERGY: 151800 221.0877 658.0986 310.2290 47.0175 -22727.2091 1581.9879 8.2584 0.0000 4369.1794 -15531.3506 314.9282 -15513.4956 -15514.0952 314.8362 PRESSURE: 151850 0 0 0 0 0 0 0 0 0 GPRESSURE: 151850 0 0 0 0 0 0 0 0 0 PRESSAVG: 151850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151850 0 0 0 0 0 0 0 0 0 ENERGY: 151850 219.9966 691.9478 280.3913 45.5150 -22777.3290 1643.7387 5.7046 0.0000 4357.8229 -15532.2122 314.1096 -15514.4089 -15515.1618 313.4406 PRESSURE: 151900 0 0 0 0 0 0 0 0 0 GPRESSURE: 151900 0 0 0 0 0 0 0 0 0 PRESSAVG: 151900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151900 0 0 0 0 0 0 0 0 0 ENERGY: 151900 232.0407 696.8861 289.5880 45.7304 -22762.5725 1550.5034 2.9201 0.0000 4413.3162 -15531.5875 318.1095 -15513.7304 -15514.5888 314.2228 PRESSURE: 151950 0 0 0 0 0 0 0 0 0 GPRESSURE: 151950 0 0 0 0 0 0 0 0 0 PRESSAVG: 151950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151950 0 0 0 0 0 0 0 0 0 ENERGY: 151950 226.2885 633.5377 288.0405 42.2777 -22686.9036 1492.2131 3.3382 0.0000 4466.2489 -15534.9589 321.9249 -15518.2594 -15514.6945 316.6494 PRESSURE: 152000 0 0 0 0 0 0 0 0 0 GPRESSURE: 152000 0 0 0 0 0 0 0 0 0 PRESSAVG: 152000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152000 0 0 0 0 0 0 0 0 0 TIMING: 152000 CPU: 21585.8, 0.141852/step Wall: 21609.1, 0.141832/step, 13.7104 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 152000 232.0072 697.8208 296.9392 50.4978 -22771.5481 1619.0871 5.6536 0.0000 4338.4395 -15531.1030 312.7125 -15513.1216 -15514.3134 313.4615 PRESSURE: 152050 0 0 0 0 0 0 0 0 0 GPRESSURE: 152050 0 0 0 0 0 0 0 0 0 PRESSAVG: 152050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152050 0 0 0 0 0 0 0 0 0 ENERGY: 152050 231.6391 724.4887 306.1151 40.0021 -22783.1239 1586.0655 5.9704 0.0000 4356.8520 -15531.9909 314.0396 -15514.3937 -15514.2332 314.5671 PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 213.8672 715.6144 287.5001 44.6940 -22668.8323 1529.2661 7.9877 0.0000 4337.8296 -15532.0732 312.6685 -15514.7070 -15514.2422 311.7041 PRESSURE: 152150 0 0 0 0 0 0 0 0 0 GPRESSURE: 152150 0 0 0 0 0 0 0 0 0 PRESSAVG: 152150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152150 0 0 0 0 0 0 0 0 0 ENERGY: 152150 226.3418 669.1705 293.2924 40.7797 -22820.1758 1673.4193 3.5684 0.0000 4380.6224 -15532.9813 315.7530 -15515.7910 -15514.4766 313.9501 PRESSURE: 152200 0 0 0 0 0 0 0 0 0 GPRESSURE: 152200 0 0 0 0 0 0 0 0 0 PRESSAVG: 152200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152200 0 0 0 0 0 0 0 0 0 ENERGY: 152200 251.7563 685.2948 301.9033 40.0905 -22732.7845 1641.0262 4.4912 0.0000 4277.5151 -15530.7072 308.3211 -15512.7674 -15514.3087 313.3576 PRESSURE: 152250 0 0 0 0 0 0 0 0 0 GPRESSURE: 152250 0 0 0 0 0 0 0 0 0 PRESSAVG: 152250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152250 0 0 0 0 0 0 0 0 0 ENERGY: 152250 227.1261 675.7025 291.2024 43.5502 -22895.8503 1632.4411 7.3261 0.0000 4485.9249 -15532.5770 323.3431 -15514.9308 -15515.0196 315.7964 PRESSURE: 152300 0 0 0 0 0 0 0 0 0 GPRESSURE: 152300 0 0 0 0 0 0 0 0 0 PRESSAVG: 152300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152300 0 0 0 0 0 0 0 0 0 ENERGY: 152300 222.3031 676.5164 300.2672 34.2367 -22670.6446 1571.4657 9.8768 0.0000 4323.0706 -15532.9080 311.6047 -15515.5345 -15514.3312 314.0005 PRESSURE: 152350 0 0 0 0 0 0 0 0 0 GPRESSURE: 152350 0 0 0 0 0 0 0 0 0 PRESSAVG: 152350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152350 0 0 0 0 0 0 0 0 0 ENERGY: 152350 229.9189 691.8875 303.7494 46.8664 -22694.9436 1557.6838 5.1201 0.0000 4328.4490 -15531.2686 311.9924 -15513.6634 -15513.9385 313.3278 PRESSURE: 152400 0 0 0 0 0 0 0 0 0 GPRESSURE: 152400 0 0 0 0 0 0 0 0 0 PRESSAVG: 152400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152400 0 0 0 0 0 0 0 0 0 ENERGY: 152400 243.7329 685.4012 311.8184 45.7044 -22822.4613 1636.9463 5.3890 0.0000 4362.4405 -15531.0286 314.4424 -15513.0664 -15514.8074 316.1293 PRESSURE: 152450 0 0 0 0 0 0 0 0 0 GPRESSURE: 152450 0 0 0 0 0 0 0 0 0 PRESSAVG: 152450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152450 0 0 0 0 0 0 0 0 0 ENERGY: 152450 239.3227 666.4219 294.7188 34.3813 -22633.3686 1556.6976 5.6972 0.0000 4304.1593 -15531.9699 310.2416 -15514.4890 -15514.5079 313.6131 PRESSURE: 152500 0 0 0 0 0 0 0 0 0 GPRESSURE: 152500 0 0 0 0 0 0 0 0 0 PRESSAVG: 152500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152500 0 0 0 0 0 0 0 0 0 TIMING: 152500 CPU: 21656.6, 0.141584/step Wall: 21680.2, 0.142208/step, 13.727 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 152500 234.9737 675.0769 293.4633 44.2678 -22679.0660 1561.2837 1.8068 0.0000 4335.8271 -15532.3666 312.5242 -15515.1285 -15514.2766 312.0829 PRESSURE: 152550 0 0 0 0 0 0 0 0 0 GPRESSURE: 152550 0 0 0 0 0 0 0 0 0 PRESSAVG: 152550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152550 0 0 0 0 0 0 0 0 0 ENERGY: 152550 223.7896 712.8871 285.7047 42.2198 -22706.6500 1636.5129 2.3420 0.0000 4272.3151 -15530.8787 307.9463 -15513.0558 -15514.3620 310.9918 PRESSURE: 152600 0 0 0 0 0 0 0 0 0 GPRESSURE: 152600 0 0 0 0 0 0 0 0 0 PRESSAVG: 152600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152600 0 0 0 0 0 0 0 0 0 ENERGY: 152600 272.9113 659.3899 306.2197 40.9302 -22786.5222 1609.6526 1.4310 0.0000 4365.6421 -15530.3455 314.6732 -15512.1449 -15514.4491 312.1722 PRESSURE: 152650 0 0 0 0 0 0 0 0 0 GPRESSURE: 152650 0 0 0 0 0 0 0 0 0 PRESSAVG: 152650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152650 0 0 0 0 0 0 0 0 0 ENERGY: 152650 241.1574 657.3638 294.8691 47.1328 -22690.0748 1619.1116 3.0800 0.0000 4295.4511 -15531.9090 309.6139 -15513.9849 -15514.7522 314.1427 PRESSURE: 152700 0 0 0 0 0 0 0 0 0 GPRESSURE: 152700 0 0 0 0 0 0 0 0 0 PRESSAVG: 152700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152700 0 0 0 0 0 0 0 0 0 ENERGY: 152700 233.8391 696.5456 298.2926 42.6465 -22875.4954 1685.5371 5.6433 0.0000 4381.1571 -15531.8341 315.7915 -15513.8144 -15514.5147 313.6992 PRESSURE: 152750 0 0 0 0 0 0 0 0 0 GPRESSURE: 152750 0 0 0 0 0 0 0 0 0 PRESSAVG: 152750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152750 0 0 0 0 0 0 0 0 0 ENERGY: 152750 260.9480 659.9592 316.4968 36.6446 -22662.9341 1580.9162 6.3517 0.0000 4269.0523 -15532.5653 307.7111 -15514.9496 -15513.9293 313.2235 PRESSURE: 152800 0 0 0 0 0 0 0 0 0 GPRESSURE: 152800 0 0 0 0 0 0 0 0 0 PRESSAVG: 152800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152800 0 0 0 0 0 0 0 0 0 ENERGY: 152800 222.8494 702.4709 311.6390 45.2247 -22801.0899 1638.5649 2.1577 0.0000 4346.5474 -15531.6360 313.2969 -15513.5557 -15514.2427 314.2062 PRESSURE: 152850 0 0 0 0 0 0 0 0 0 GPRESSURE: 152850 0 0 0 0 0 0 0 0 0 PRESSAVG: 152850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152850 0 0 0 0 0 0 0 0 0 ENERGY: 152850 232.7532 705.2033 315.5562 39.5228 -22945.5041 1756.9990 4.9772 0.0000 4358.1509 -15532.3416 314.1333 -15514.3904 -15514.5215 316.8968 PRESSURE: 152900 0 0 0 0 0 0 0 0 0 GPRESSURE: 152900 0 0 0 0 0 0 0 0 0 PRESSAVG: 152900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152900 0 0 0 0 0 0 0 0 0 ENERGY: 152900 207.5518 689.3379 313.0321 45.0654 -22883.4135 1652.5350 4.4378 0.0000 4438.5334 -15532.9201 319.9272 -15515.0276 -15514.9235 316.9659 PRESSURE: 152950 0 0 0 0 0 0 0 0 0 GPRESSURE: 152950 0 0 0 0 0 0 0 0 0 PRESSAVG: 152950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152950 0 0 0 0 0 0 0 0 0 ENERGY: 152950 226.3027 702.8014 317.7262 47.3658 -22746.2170 1560.8429 9.7336 0.0000 4349.8853 -15531.5591 313.5375 -15513.4247 -15514.5841 317.1929 PRESSURE: 153000 0 0 0 0 0 0 0 0 0 GPRESSURE: 153000 0 0 0 0 0 0 0 0 0 PRESSAVG: 153000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0 TIMING: 153000 CPU: 21727.3, 0.141476/step Wall: 21750.9, 0.14146/step, 13.6352 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 153000 251.8474 695.9558 319.0500 41.0560 -22650.2592 1487.4217 2.3355 0.0000 4321.2741 -15531.3186 311.4752 -15512.8850 -15514.1989 315.2905 PRESSURE: 153050 0 0 0 0 0 0 0 0 0 GPRESSURE: 153050 0 0 0 0 0 0 0 0 0 PRESSAVG: 153050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153050 0 0 0 0 0 0 0 0 0 ENERGY: 153050 236.3553 694.6853 322.3350 46.1877 -22698.8746 1477.9097 2.6356 0.0000 4386.7942 -15531.9718 316.1978 -15513.7322 -15514.2738 314.7956 PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 228.9395 666.6913 318.3915 46.9350 -22955.0724 1751.7420 4.2544 0.0000 4405.1325 -15532.9862 317.5197 -15515.0567 -15514.6446 317.3752 PRESSURE: 153150 0 0 0 0 0 0 0 0 0 GPRESSURE: 153150 0 0 0 0 0 0 0 0 0 PRESSAVG: 153150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153150 0 0 0 0 0 0 0 0 0 ENERGY: 153150 251.3380 703.3227 310.8356 44.4607 -22800.7804 1613.1452 4.5930 0.0000 4340.7194 -15532.3659 312.8768 -15514.2568 -15514.4617 315.4616 PRESSURE: 153200 0 0 0 0 0 0 0 0 0 GPRESSURE: 153200 0 0 0 0 0 0 0 0 0 PRESSAVG: 153200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153200 0 0 0 0 0 0 0 0 0 ENERGY: 153200 222.1029 720.7639 306.9748 42.8594 -22696.5437 1541.3429 3.8469 0.0000 4325.5787 -15533.0742 311.7855 -15515.1285 -15514.4307 311.9585 PRESSURE: 153250 0 0 0 0 0 0 0 0 0 GPRESSURE: 153250 0 0 0 0 0 0 0 0 0 PRESSAVG: 153250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153250 0 0 0 0 0 0 0 0 0 ENERGY: 153250 247.9153 703.8865 300.7553 40.2085 -22720.1235 1525.1851 7.7133 0.0000 4362.2036 -15532.2559 314.4254 -15513.9949 -15514.3466 312.7932 PRESSURE: 153300 0 0 0 0 0 0 0 0 0 GPRESSURE: 153300 0 0 0 0 0 0 0 0 0 PRESSAVG: 153300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153300 0 0 0 0 0 0 0 0 0 ENERGY: 153300 220.4603 697.6385 288.2984 45.9749 -22688.2137 1554.3321 3.2095 0.0000 4344.5134 -15533.7866 313.1503 -15515.9814 -15514.2271 312.2319 PRESSURE: 153350 0 0 0 0 0 0 0 0 0 GPRESSURE: 153350 0 0 0 0 0 0 0 0 0 PRESSAVG: 153350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153350 0 0 0 0 0 0 0 0 0 ENERGY: 153350 237.6380 695.9655 301.0569 38.7367 -22714.4107 1603.2011 4.2744 0.0000 4302.3769 -15531.1612 310.1131 -15512.5120 -15513.9251 311.8899 PRESSURE: 153400 0 0 0 0 0 0 0 0 0 GPRESSURE: 153400 0 0 0 0 0 0 0 0 0 PRESSAVG: 153400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153400 0 0 0 0 0 0 0 0 0 ENERGY: 153400 218.5686 693.9057 304.9455 38.3813 -22894.5586 1707.3257 8.7217 0.0000 4389.5566 -15533.1536 316.3970 -15515.0710 -15514.4657 314.0654 PRESSURE: 153450 0 0 0 0 0 0 0 0 0 GPRESSURE: 153450 0 0 0 0 0 0 0 0 0 PRESSAVG: 153450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153450 0 0 0 0 0 0 0 0 0 ENERGY: 153450 239.6887 699.1539 293.6491 35.3419 -22738.2813 1559.5276 4.3302 0.0000 4374.2716 -15532.3184 315.2952 -15514.1243 -15514.1092 316.9225 PRESSURE: 153500 0 0 0 0 0 0 0 0 0 GPRESSURE: 153500 0 0 0 0 0 0 0 0 0 PRESSAVG: 153500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153500 0 0 0 0 0 0 0 0 0 TIMING: 153500 CPU: 21798.1, 0.141504/step Wall: 21821.7, 0.141498/step, 13.6192 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 153500 230.1342 701.5348 308.9172 47.5127 -22669.8944 1575.4260 2.5334 0.0000 4272.1684 -15531.6675 307.9357 -15513.0346 -15514.5313 312.6267 PRESSURE: 153550 0 0 0 0 0 0 0 0 0 GPRESSURE: 153550 0 0 0 0 0 0 0 0 0 PRESSAVG: 153550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153550 0 0 0 0 0 0 0 0 0 ENERGY: 153550 237.4218 691.5559 313.9396 42.4615 -22647.0619 1527.5229 9.9403 0.0000 4292.1686 -15532.0514 309.3773 -15513.6203 -15514.3018 310.6601 PRESSURE: 153600 0 0 0 0 0 0 0 0 0 GPRESSURE: 153600 0 0 0 0 0 0 0 0 0 PRESSAVG: 153600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153600 0 0 0 0 0 0 0 0 0 ENERGY: 153600 230.4361 686.3816 315.8640 44.6978 -22729.7297 1645.4280 7.3656 0.0000 4266.2991 -15533.2574 307.5126 -15515.2678 -15514.2578 311.2248 PRESSURE: 153650 0 0 0 0 0 0 0 0 0 GPRESSURE: 153650 0 0 0 0 0 0 0 0 0 PRESSAVG: 153650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153650 0 0 0 0 0 0 0 0 0 ENERGY: 153650 251.0976 696.1120 301.4091 41.4671 -22711.2515 1614.6688 3.9658 0.0000 4270.4671 -15532.0641 307.8130 -15513.6193 -15514.3179 309.4188 PRESSURE: 153700 0 0 0 0 0 0 0 0 0 GPRESSURE: 153700 0 0 0 0 0 0 0 0 0 PRESSAVG: 153700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153700 0 0 0 0 0 0 0 0 0 ENERGY: 153700 221.8032 720.6430 304.7568 38.9297 -22874.3987 1670.6383 4.5794 0.0000 4380.6167 -15532.4316 315.7526 -15513.6742 -15514.5984 312.3158 PRESSURE: 153750 0 0 0 0 0 0 0 0 0 GPRESSURE: 153750 0 0 0 0 0 0 0 0 0 PRESSAVG: 153750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153750 0 0 0 0 0 0 0 0 0 ENERGY: 153750 254.5600 688.8057 303.3100 32.8266 -22849.2785 1648.6901 4.4075 0.0000 4382.6103 -15534.0683 315.8963 -15516.1926 -15514.1093 313.2342 PRESSURE: 153800 0 0 0 0 0 0 0 0 0 GPRESSURE: 153800 0 0 0 0 0 0 0 0 0 PRESSAVG: 153800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153800 0 0 0 0 0 0 0 0 0 ENERGY: 153800 224.6102 659.0544 307.7199 43.5181 -22743.6920 1591.4869 7.1988 0.0000 4375.0179 -15535.0859 315.3490 -15517.3618 -15514.6895 312.7705 PRESSURE: 153850 0 0 0 0 0 0 0 0 0 GPRESSURE: 153850 0 0 0 0 0 0 0 0 0 PRESSAVG: 153850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153850 0 0 0 0 0 0 0 0 0 ENERGY: 153850 250.4975 715.3063 291.4204 38.4399 -22765.4487 1594.2225 7.6075 0.0000 4336.1963 -15531.7583 312.5508 -15513.0953 -15514.1476 312.3549 PRESSURE: 153900 0 0 0 0 0 0 0 0 0 GPRESSURE: 153900 0 0 0 0 0 0 0 0 0 PRESSAVG: 153900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153900 0 0 0 0 0 0 0 0 0 ENERGY: 153900 217.2087 705.5404 298.9923 42.2764 -22670.4790 1594.3865 3.3467 0.0000 4276.7292 -15531.9988 308.2644 -15513.5371 -15514.1479 312.7653 PRESSURE: 153950 0 0 0 0 0 0 0 0 0 GPRESSURE: 153950 0 0 0 0 0 0 0 0 0 PRESSAVG: 153950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153950 0 0 0 0 0 0 0 0 0 ENERGY: 153950 245.5991 727.6540 297.6615 46.2089 -22823.2201 1573.5570 3.2827 0.0000 4396.9195 -15532.3373 316.9277 -15513.7946 -15514.2465 315.9177 PRESSURE: 154000 0 0 0 0 0 0 0 0 0 GPRESSURE: 154000 0 0 0 0 0 0 0 0 0 PRESSAVG: 154000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154000 0 0 0 0 0 0 0 0 0 TIMING: 154000 CPU: 21869.4, 0.142674/step Wall: 21893, 0.142654/step, 13.7106 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 154000 223.5166 735.0418 308.1529 48.4753 -22812.7398 1681.3269 4.7705 0.0000 4279.6695 -15531.7863 308.4764 -15513.0642 -15514.2268 315.8239 PRESSURE: 154050 0 0 0 0 0 0 0 0 0 GPRESSURE: 154050 0 0 0 0 0 0 0 0 0 PRESSAVG: 154050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154050 0 0 0 0 0 0 0 0 0 ENERGY: 154050 233.4887 711.9930 311.9468 44.9364 -22889.6441 1695.8257 3.8829 0.0000 4354.9934 -15532.5771 313.9057 -15513.9111 -15514.5394 316.3932 PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 234.9469 694.8634 320.2103 41.9704 -22700.6335 1545.0381 2.2962 0.0000 4328.0563 -15533.2520 311.9640 -15514.8040 -15513.9630 315.7605 PRESSURE: 154150 0 0 0 0 0 0 0 0 0 GPRESSURE: 154150 0 0 0 0 0 0 0 0 0 PRESSAVG: 154150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154150 0 0 0 0 0 0 0 0 0 ENERGY: 154150 227.7588 703.5076 314.9642 42.9894 -22827.6158 1592.7290 3.8401 0.0000 4407.6203 -15534.2063 317.6990 -15516.0103 -15514.2736 314.7264 PRESSURE: 154200 0 0 0 0 0 0 0 0 0 GPRESSURE: 154200 0 0 0 0 0 0 0 0 0 PRESSAVG: 154200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154200 0 0 0 0 0 0 0 0 0 ENERGY: 154200 243.7585 694.1302 319.2472 45.0660 -22896.4458 1617.7548 2.1265 0.0000 4441.5264 -15532.8363 320.1429 -15514.3881 -15514.1463 315.2054 PRESSURE: 154250 0 0 0 0 0 0 0 0 0 GPRESSURE: 154250 0 0 0 0 0 0 0 0 0 PRESSAVG: 154250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154250 0 0 0 0 0 0 0 0 0 ENERGY: 154250 240.5776 702.8785 297.0477 39.2337 -22761.5296 1602.5438 1.9230 0.0000 4346.1480 -15531.1774 313.2681 -15512.2714 -15514.0195 316.9491 PRESSURE: 154300 0 0 0 0 0 0 0 0 0 GPRESSURE: 154300 0 0 0 0 0 0 0 0 0 PRESSAVG: 154300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154300 0 0 0 0 0 0 0 0 0 ENERGY: 154300 221.9052 764.9676 292.3305 42.0206 -22879.6620 1596.2663 3.6364 0.0000 4425.7035 -15532.8320 319.0024 -15514.1677 -15514.4200 314.7366 PRESSURE: 154350 0 0 0 0 0 0 0 0 0 GPRESSURE: 154350 0 0 0 0 0 0 0 0 0 PRESSAVG: 154350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154350 0 0 0 0 0 0 0 0 0 ENERGY: 154350 221.5665 725.4847 308.9943 43.3066 -22836.6214 1592.6767 4.1268 0.0000 4406.9024 -15533.5635 317.6472 -15515.0893 -15514.6980 315.8952 PRESSURE: 154400 0 0 0 0 0 0 0 0 0 GPRESSURE: 154400 0 0 0 0 0 0 0 0 0 PRESSAVG: 154400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154400 0 0 0 0 0 0 0 0 0 ENERGY: 154400 264.5687 721.4233 311.0449 43.8536 -22794.2677 1547.9532 3.8345 0.0000 4369.7490 -15531.8405 314.9692 -15512.9737 -15514.1803 314.0966 PRESSURE: 154450 0 0 0 0 0 0 0 0 0 GPRESSURE: 154450 0 0 0 0 0 0 0 0 0 PRESSAVG: 154450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154450 0 0 0 0 0 0 0 0 0 ENERGY: 154450 243.0703 705.0709 305.4276 49.1150 -22831.7416 1589.0186 1.4752 0.0000 4404.3645 -15534.1994 317.4643 -15516.1255 -15514.5218 315.8622 PRESSURE: 154500 0 0 0 0 0 0 0 0 0 GPRESSURE: 154500 0 0 0 0 0 0 0 0 0 PRESSAVG: 154500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154500 0 0 0 0 0 0 0 0 0 TIMING: 154500 CPU: 21940.5, 0.142236/step Wall: 21964.5, 0.142872/step, 13.7118 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 154500 226.7742 719.6357 279.4368 45.2925 -22702.0307 1550.0664 4.6855 0.0000 4343.0267 -15533.1129 313.0431 -15514.7109 -15514.2268 314.4846 PRESSURE: 154550 0 0 0 0 0 0 0 0 0 GPRESSURE: 154550 0 0 0 0 0 0 0 0 0 PRESSAVG: 154550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154550 0 0 0 0 0 0 0 0 0 ENERGY: 154550 270.6692 696.6292 277.2401 48.0208 -22738.3173 1564.7571 6.9631 0.0000 4341.6244 -15532.4134 312.9420 -15513.6193 -15514.0008 313.7899 PRESSURE: 154600 0 0 0 0 0 0 0 0 0 GPRESSURE: 154600 0 0 0 0 0 0 0 0 0 PRESSAVG: 154600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154600 0 0 0 0 0 0 0 0 0 ENERGY: 154600 240.7688 722.7361 298.5166 41.0685 -22921.1703 1665.1799 9.8835 0.0000 4408.2544 -15534.7626 317.7447 -15516.4924 -15514.4681 316.2798 PRESSURE: 154650 0 0 0 0 0 0 0 0 0 GPRESSURE: 154650 0 0 0 0 0 0 0 0 0 PRESSAVG: 154650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154650 0 0 0 0 0 0 0 0 0 ENERGY: 154650 255.9271 731.5302 302.2575 36.2429 -22856.8284 1593.4703 4.4738 0.0000 4401.0917 -15531.8349 317.2284 -15512.8861 -15514.1149 317.5294 PRESSURE: 154700 0 0 0 0 0 0 0 0 0 GPRESSURE: 154700 0 0 0 0 0 0 0 0 0 PRESSAVG: 154700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154700 0 0 0 0 0 0 0 0 0 ENERGY: 154700 258.7504 725.4889 296.9960 42.9113 -22865.5014 1622.7423 1.6792 0.0000 4384.5271 -15532.4062 316.0344 -15513.6780 -15514.1324 316.7992 PRESSURE: 154750 0 0 0 0 0 0 0 0 0 GPRESSURE: 154750 0 0 0 0 0 0 0 0 0 PRESSAVG: 154750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154750 0 0 0 0 0 0 0 0 0 ENERGY: 154750 246.4567 710.1944 284.7710 41.4820 -22652.3018 1483.3825 6.7446 0.0000 4346.2050 -15533.0656 313.2722 -15514.7366 -15514.4544 311.4624 PRESSURE: 154800 0 0 0 0 0 0 0 0 0 GPRESSURE: 154800 0 0 0 0 0 0 0 0 0 PRESSAVG: 154800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154800 0 0 0 0 0 0 0 0 0 ENERGY: 154800 230.7276 718.3221 295.9930 41.3892 -22730.3581 1587.0252 5.2520 0.0000 4319.4187 -15532.2304 311.3415 -15513.4447 -15514.4456 312.6245 PRESSURE: 154850 0 0 0 0 0 0 0 0 0 GPRESSURE: 154850 0 0 0 0 0 0 0 0 0 PRESSAVG: 154850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154850 0 0 0 0 0 0 0 0 0 ENERGY: 154850 238.3337 694.9732 293.9711 45.6507 -22793.7729 1612.9252 3.1902 0.0000 4372.0296 -15532.6991 315.1336 -15514.0739 -15514.5922 312.8331 PRESSURE: 154900 0 0 0 0 0 0 0 0 0 GPRESSURE: 154900 0 0 0 0 0 0 0 0 0 PRESSAVG: 154900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154900 0 0 0 0 0 0 0 0 0 ENERGY: 154900 266.3884 692.6941 298.3996 42.7766 -22863.9386 1672.7971 1.3212 0.0000 4356.7691 -15532.7925 314.0337 -15514.2331 -15514.3385 314.5584 PRESSURE: 154950 0 0 0 0 0 0 0 0 0 GPRESSURE: 154950 0 0 0 0 0 0 0 0 0 PRESSAVG: 154950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154950 0 0 0 0 0 0 0 0 0 ENERGY: 154950 238.5427 724.4845 313.0417 49.5391 -22723.4256 1548.7212 4.1492 0.0000 4312.8293 -15532.1180 310.8665 -15513.4525 -15514.1207 314.3777 PRESSURE: 155000 0 0 0 0 0 0 0 0 0 GPRESSURE: 155000 0 0 0 0 0 0 0 0 0 PRESSAVG: 155000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155000 0 0 0 0 0 0 0 0 0 TIMING: 155000 CPU: 22011.7, 0.14231/step Wall: 22035.6, 0.142305/step, 13.6375 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 155000 218.4498 725.0558 311.3044 40.9357 -22908.7244 1739.7149 4.6443 0.0000 4336.6217 -15531.9977 312.5814 -15513.1830 -15514.4023 312.1486 PRESSURE: 155050 0 0 0 0 0 0 0 0 0 GPRESSURE: 155050 0 0 0 0 0 0 0 0 0 PRESSAVG: 155050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155050 0 0 0 0 0 0 0 0 0 ENERGY: 155050 238.1292 734.6228 311.4021 48.8266 -22838.2794 1597.1289 5.0511 0.0000 4371.2494 -15531.8693 315.0774 -15513.1535 -15513.8261 317.5134 PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 261.4195 707.4694 298.3571 45.1991 -22761.3435 1528.8383 2.4060 0.0000 4384.3100 -15533.3440 316.0188 -15515.1404 -15514.2315 315.0780 PRESSURE: 155150 0 0 0 0 0 0 0 0 0 GPRESSURE: 155150 0 0 0 0 0 0 0 0 0 PRESSAVG: 155150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155150 0 0 0 0 0 0 0 0 0 ENERGY: 155150 222.8178 704.7218 297.4179 31.9538 -22694.2553 1518.8416 4.7080 0.0000 4380.2509 -15533.5436 315.7262 -15515.3282 -15514.3223 316.6817 PRESSURE: 155200 0 0 0 0 0 0 0 0 0 GPRESSURE: 155200 0 0 0 0 0 0 0 0 0 PRESSAVG: 155200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155200 0 0 0 0 0 0 0 0 0 ENERGY: 155200 258.6635 720.0668 300.5935 36.7543 -22802.5829 1610.9562 3.4573 0.0000 4339.3810 -15532.7102 312.7803 -15514.2055 -15514.0540 313.5258 PRESSURE: 155250 0 0 0 0 0 0 0 0 0 GPRESSURE: 155250 0 0 0 0 0 0 0 0 0 PRESSAVG: 155250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155250 0 0 0 0 0 0 0 0 0 ENERGY: 155250 244.2055 717.5965 296.0738 35.9718 -22786.0468 1604.6026 4.1995 0.0000 4351.5641 -15531.8330 313.6585 -15513.1132 -15514.2542 315.1776 PRESSURE: 155300 0 0 0 0 0 0 0 0 0 GPRESSURE: 155300 0 0 0 0 0 0 0 0 0 PRESSAVG: 155300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155300 0 0 0 0 0 0 0 0 0 ENERGY: 155300 235.4868 706.9810 302.4534 44.2498 -22804.8871 1617.4946 4.9422 0.0000 4360.1799 -15533.0993 314.2795 -15514.6962 -15514.1970 314.7049 PRESSURE: 155350 0 0 0 0 0 0 0 0 0 GPRESSURE: 155350 0 0 0 0 0 0 0 0 0 PRESSAVG: 155350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155350 0 0 0 0 0 0 0 0 0 ENERGY: 155350 237.4070 730.2861 296.6371 45.9180 -22872.0948 1612.9089 3.5747 0.0000 4412.3728 -15532.9901 318.0415 -15514.2695 -15514.4896 317.9927 PRESSURE: 155400 0 0 0 0 0 0 0 0 0 GPRESSURE: 155400 0 0 0 0 0 0 0 0 0 PRESSAVG: 155400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155400 0 0 0 0 0 0 0 0 0 ENERGY: 155400 246.0634 721.1811 310.0793 40.3734 -22881.9505 1665.4120 2.8600 0.0000 4363.8531 -15532.1284 314.5443 -15513.1798 -15514.0051 316.7981 PRESSURE: 155450 0 0 0 0 0 0 0 0 0 GPRESSURE: 155450 0 0 0 0 0 0 0 0 0 PRESSAVG: 155450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155450 0 0 0 0 0 0 0 0 0 ENERGY: 155450 229.4724 726.8628 301.9124 36.0659 -22682.5471 1482.8681 3.3457 0.0000 4370.3005 -15531.7193 315.0090 -15513.0325 -15514.1255 315.0510 PRESSURE: 155500 0 0 0 0 0 0 0 0 0 GPRESSURE: 155500 0 0 0 0 0 0 0 0 0 PRESSAVG: 155500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155500 0 0 0 0 0 0 0 0 0 TIMING: 155500 CPU: 22082.9, 0.14231/step Wall: 22106.8, 0.142291/step, 13.6164 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 155500 243.6900 685.2381 290.3920 48.1137 -22783.0577 1613.5874 5.0683 0.0000 4363.3995 -15533.5687 314.5116 -15515.5992 -15514.2792 314.0971 PRESSURE: 155550 0 0 0 0 0 0 0 0 0 GPRESSURE: 155550 0 0 0 0 0 0 0 0 0 PRESSAVG: 155550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155550 0 0 0 0 0 0 0 0 0 ENERGY: 155550 230.5514 711.9947 300.9226 39.9018 -22720.1195 1533.6473 4.6783 0.0000 4365.1616 -15533.2618 314.6386 -15515.1100 -15514.5720 313.9037 PRESSURE: 155600 0 0 0 0 0 0 0 0 0 GPRESSURE: 155600 0 0 0 0 0 0 0 0 0 PRESSAVG: 155600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155600 0 0 0 0 0 0 0 0 0 ENERGY: 155600 220.6245 701.8962 303.2009 52.8739 -22638.2883 1457.1228 3.2393 0.0000 4366.0122 -15533.3185 314.6999 -15515.2661 -15514.1501 311.7576 PRESSURE: 155650 0 0 0 0 0 0 0 0 0 GPRESSURE: 155650 0 0 0 0 0 0 0 0 0 PRESSAVG: 155650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155650 0 0 0 0 0 0 0 0 0 ENERGY: 155650 240.5227 727.4458 295.5647 44.8185 -22763.2646 1534.5070 4.5575 0.0000 4384.0101 -15531.8384 315.9972 -15513.2054 -15513.7708 314.4378 PRESSURE: 155700 0 0 0 0 0 0 0 0 0 GPRESSURE: 155700 0 0 0 0 0 0 0 0 0 PRESSAVG: 155700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155700 0 0 0 0 0 0 0 0 0 ENERGY: 155700 224.7212 711.5701 318.6753 44.1164 -22783.4941 1656.7309 3.1199 0.0000 4292.2698 -15532.2905 309.3846 -15513.7420 -15514.3741 314.7544 PRESSURE: 155750 0 0 0 0 0 0 0 0 0 GPRESSURE: 155750 0 0 0 0 0 0 0 0 0 PRESSAVG: 155750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155750 0 0 0 0 0 0 0 0 0 ENERGY: 155750 232.9297 711.2357 308.8119 42.9546 -22850.0975 1647.5329 2.2507 0.0000 4372.3212 -15532.0608 315.1546 -15513.2264 -15514.3003 312.2092 PRESSURE: 155800 0 0 0 0 0 0 0 0 0 GPRESSURE: 155800 0 0 0 0 0 0 0 0 0 PRESSAVG: 155800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155800 0 0 0 0 0 0 0 0 0 ENERGY: 155800 237.4639 703.5036 301.0137 46.1004 -22736.7431 1512.6204 3.9383 0.0000 4399.1051 -15532.9978 317.0852 -15514.5772 -15514.3056 314.9118 PRESSURE: 155850 0 0 0 0 0 0 0 0 0 GPRESSURE: 155850 0 0 0 0 0 0 0 0 0 PRESSAVG: 155850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155850 0 0 0 0 0 0 0 0 0 ENERGY: 155850 252.0714 701.5690 311.2180 42.9443 -22692.5613 1500.4265 4.1554 0.0000 4347.4134 -15532.7632 313.3593 -15514.2833 -15514.2054 314.5572 PRESSURE: 155900 0 0 0 0 0 0 0 0 0 GPRESSURE: 155900 0 0 0 0 0 0 0 0 0 PRESSAVG: 155900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155900 0 0 0 0 0 0 0 0 0 ENERGY: 155900 226.6223 727.4959 317.4909 47.2386 -22837.7129 1636.9188 1.8208 0.0000 4347.6996 -15532.4260 313.3799 -15513.9711 -15513.8704 313.1262 PRESSURE: 155950 0 0 0 0 0 0 0 0 0 GPRESSURE: 155950 0 0 0 0 0 0 0 0 0 PRESSAVG: 155950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155950 0 0 0 0 0 0 0 0 0 ENERGY: 155950 209.5764 675.7408 308.6959 45.1123 -22755.8501 1580.3074 3.1080 0.0000 4399.7997 -15533.5096 317.1353 -15515.6619 -15514.2269 314.5180 PRESSURE: 156000 0 0 0 0 0 0 0 0 0 GPRESSURE: 156000 0 0 0 0 0 0 0 0 0 PRESSAVG: 156000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156000 0 0 0 0 0 0 0 0 0 TIMING: 156000 CPU: 22154.1, 0.142502/step Wall: 22178, 0.142481/step, 13.6148 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 156000 239.2648 718.2264 308.9609 49.2410 -22838.9885 1655.9675 4.1341 0.0000 4333.0636 -15530.1301 312.3250 -15511.0251 -15514.0957 313.4822 PRESSURE: 156050 0 0 0 0 0 0 0 0 0 GPRESSURE: 156050 0 0 0 0 0 0 0 0 0 PRESSAVG: 156050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156050 0 0 0 0 0 0 0 0 0 ENERGY: 156050 237.3498 713.6164 305.3282 37.9464 -22914.6124 1654.8849 7.0441 0.0000 4426.3857 -15532.0570 319.0516 -15513.5091 -15513.9729 316.2466 PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 239.4688 691.5570 302.8481 43.7132 -22914.3236 1744.2477 6.6011 0.0000 4352.3527 -15533.5349 313.7153 -15515.4621 -15514.4477 314.2682 PRESSURE: 156150 0 0 0 0 0 0 0 0 0 GPRESSURE: 156150 0 0 0 0 0 0 0 0 0 PRESSAVG: 156150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156150 0 0 0 0 0 0 0 0 0 ENERGY: 156150 264.3672 718.6757 313.3365 43.3501 -22728.2140 1554.6794 4.9048 0.0000 4297.3498 -15531.5506 309.7507 -15512.7201 -15513.8311 314.2037 PRESSURE: 156200 0 0 0 0 0 0 0 0 0 GPRESSURE: 156200 0 0 0 0 0 0 0 0 0 PRESSAVG: 156200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156200 0 0 0 0 0 0 0 0 0 ENERGY: 156200 242.4273 715.5010 316.7900 39.3539 -22764.9747 1594.1118 1.4705 0.0000 4323.0428 -15532.2776 311.6027 -15513.6672 -15513.7358 312.1086 PRESSURE: 156250 0 0 0 0 0 0 0 0 0 GPRESSURE: 156250 0 0 0 0 0 0 0 0 0 PRESSAVG: 156250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156250 0 0 0 0 0 0 0 0 0 ENERGY: 156250 254.7151 706.3909 317.1982 50.3442 -22628.1079 1531.0390 5.5081 0.0000 4231.2440 -15531.6683 304.9859 -15513.0229 -15513.6642 310.9495 PRESSURE: 156300 0 0 0 0 0 0 0 0 0 GPRESSURE: 156300 0 0 0 0 0 0 0 0 0 PRESSAVG: 156300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156300 0 0 0 0 0 0 0 0 0 ENERGY: 156300 248.6535 722.2306 301.8069 41.1686 -22702.8141 1541.3859 6.9485 0.0000 4308.1428 -15532.4772 310.5287 -15513.9539 -15513.9455 308.8858 PRESSURE: 156350 0 0 0 0 0 0 0 0 0 GPRESSURE: 156350 0 0 0 0 0 0 0 0 0 PRESSAVG: 156350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156350 0 0 0 0 0 0 0 0 0 ENERGY: 156350 250.1538 691.0461 306.7810 46.2260 -22702.7123 1524.0634 4.6062 0.0000 4346.9640 -15532.8717 313.3269 -15514.1902 -15514.3952 313.8188 PRESSURE: 156400 0 0 0 0 0 0 0 0 0 GPRESSURE: 156400 0 0 0 0 0 0 0 0 0 PRESSAVG: 156400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156400 0 0 0 0 0 0 0 0 0 ENERGY: 156400 243.7974 716.2206 307.7792 57.8474 -22761.2510 1550.6476 3.2624 0.0000 4349.0139 -15532.6824 313.4747 -15514.0909 -15513.9882 313.0529 PRESSURE: 156450 0 0 0 0 0 0 0 0 0 GPRESSURE: 156450 0 0 0 0 0 0 0 0 0 PRESSAVG: 156450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156450 0 0 0 0 0 0 0 0 0 ENERGY: 156450 218.6391 718.1052 322.8514 41.5035 -22946.3873 1695.2224 3.3332 0.0000 4412.9849 -15533.7476 318.0857 -15515.3144 -15514.1165 317.5440 PRESSURE: 156500 0 0 0 0 0 0 0 0 0 GPRESSURE: 156500 0 0 0 0 0 0 0 0 0 PRESSAVG: 156500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156500 0 0 0 0 0 0 0 0 0 TIMING: 156500 CPU: 22225.2, 0.142186/step Wall: 22249.4, 0.142827/step, 13.628 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 156500 244.1076 731.3540 321.6379 43.6791 -22801.6447 1567.8893 2.1857 0.0000 4359.2238 -15531.5671 314.2106 -15512.4535 -15514.1291 316.4244 PRESSURE: 156550 0 0 0 0 0 0 0 0 0 GPRESSURE: 156550 0 0 0 0 0 0 0 0 0 PRESSAVG: 156550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156550 0 0 0 0 0 0 0 0 0 ENERGY: 156550 228.4848 718.1746 307.0022 41.3917 -22773.6421 1617.9778 3.7546 0.0000 4324.9031 -15531.9534 311.7368 -15513.2292 -15513.6813 313.7074 PRESSURE: 156600 0 0 0 0 0 0 0 0 0 GPRESSURE: 156600 0 0 0 0 0 0 0 0 0 PRESSAVG: 156600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156600 0 0 0 0 0 0 0 0 0 ENERGY: 156600 248.5263 766.8996 309.4358 50.0379 -22774.7446 1525.9258 3.7950 0.0000 4338.5397 -15531.5845 312.7197 -15512.7827 -15513.6285 314.2103 PRESSURE: 156650 0 0 0 0 0 0 0 0 0 GPRESSURE: 156650 0 0 0 0 0 0 0 0 0 PRESSAVG: 156650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156650 0 0 0 0 0 0 0 0 0 ENERGY: 156650 249.8844 718.8119 314.6871 42.1308 -22836.9945 1649.8463 1.9846 0.0000 4325.4833 -15534.1660 311.7786 -15516.0672 -15514.2881 312.7468 PRESSURE: 156700 0 0 0 0 0 0 0 0 0 GPRESSURE: 156700 0 0 0 0 0 0 0 0 0 PRESSAVG: 156700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156700 0 0 0 0 0 0 0 0 0 ENERGY: 156700 238.6151 740.8731 316.8270 44.7259 -22818.8517 1642.1593 4.6732 0.0000 4299.2459 -15531.7322 309.8874 -15512.6855 -15513.9475 312.3085 PRESSURE: 156750 0 0 0 0 0 0 0 0 0 GPRESSURE: 156750 0 0 0 0 0 0 0 0 0 PRESSAVG: 156750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156750 0 0 0 0 0 0 0 0 0 ENERGY: 156750 229.2062 728.4062 324.0948 45.8319 -22803.4428 1623.7794 4.8482 0.0000 4315.1106 -15532.1655 311.0309 -15512.9618 -15514.6390 312.9517 PRESSURE: 156800 0 0 0 0 0 0 0 0 0 GPRESSURE: 156800 0 0 0 0 0 0 0 0 0 PRESSAVG: 156800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156800 0 0 0 0 0 0 0 0 0 ENERGY: 156800 239.7383 715.3724 312.4595 36.2926 -22851.9360 1662.3296 1.9398 0.0000 4350.9712 -15532.8328 313.6157 -15514.1495 -15513.8027 313.5221 PRESSURE: 156850 0 0 0 0 0 0 0 0 0 GPRESSURE: 156850 0 0 0 0 0 0 0 0 0 PRESSAVG: 156850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156850 0 0 0 0 0 0 0 0 0 ENERGY: 156850 248.0220 716.5941 326.0219 42.1234 -22660.8900 1512.4534 5.3391 0.0000 4277.9584 -15532.3777 308.3530 -15514.0073 -15513.3215 313.0112 PRESSURE: 156900 0 0 0 0 0 0 0 0 0 GPRESSURE: 156900 0 0 0 0 0 0 0 0 0 PRESSAVG: 156900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156900 0 0 0 0 0 0 0 0 0 ENERGY: 156900 276.4998 710.4438 299.2695 39.1463 -22739.0597 1544.2259 3.0984 0.0000 4334.9264 -15531.4495 312.4592 -15512.5941 -15514.0334 312.0067 PRESSURE: 156950 0 0 0 0 0 0 0 0 0 GPRESSURE: 156950 0 0 0 0 0 0 0 0 0 PRESSAVG: 156950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156950 0 0 0 0 0 0 0 0 0 ENERGY: 156950 228.7478 720.5923 299.6441 38.2975 -22912.6020 1689.2024 4.4570 0.0000 4398.3668 -15533.2941 317.0320 -15514.7513 -15514.6431 314.5945 PRESSURE: 157000 0 0 0 0 0 0 0 0 0 GPRESSURE: 157000 0 0 0 0 0 0 0 0 0 PRESSAVG: 157000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157000 0 0 0 0 0 0 0 0 0 TIMING: 157000 CPU: 22296.5, 0.142506/step Wall: 22320.7, 0.142486/step, 13.5757 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 157000 225.5909 685.7675 318.8151 43.3336 -22922.9068 1690.7173 4.0424 0.0000 4420.1994 -15534.4405 318.6057 -15516.5729 -15513.9393 316.0703 PRESSURE: 157050 0 0 0 0 0 0 0 0 0 GPRESSURE: 157050 0 0 0 0 0 0 0 0 0 PRESSAVG: 157050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157050 0 0 0 0 0 0 0 0 0 ENERGY: 157050 235.1185 701.5771 306.7368 47.5752 -22675.7103 1515.5845 6.0628 0.0000 4331.5721 -15531.4834 312.2175 -15513.0716 -15513.7143 314.0040 PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 249.7557 688.7847 314.7414 47.3364 -22708.6270 1529.4071 3.9746 0.0000 4342.3161 -15532.3111 312.9919 -15513.9024 -15513.8368 314.3050 PRESSURE: 157150 0 0 0 0 0 0 0 0 0 GPRESSURE: 157150 0 0 0 0 0 0 0 0 0 PRESSAVG: 157150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157150 0 0 0 0 0 0 0 0 0 ENERGY: 157150 239.1542 696.3176 316.2046 40.7788 -22690.9711 1492.5933 6.4465 0.0000 4365.7384 -15533.7377 314.6802 -15515.6831 -15514.0149 314.3236 PRESSURE: 157200 0 0 0 0 0 0 0 0 0 GPRESSURE: 157200 0 0 0 0 0 0 0 0 0 PRESSAVG: 157200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157200 0 0 0 0 0 0 0 0 0 ENERGY: 157200 241.6075 703.8965 314.8801 43.9882 -22775.8954 1622.0955 6.0325 0.0000 4311.5589 -15531.8361 310.7749 -15513.1568 -15513.7291 313.6448 PRESSURE: 157250 0 0 0 0 0 0 0 0 0 GPRESSURE: 157250 0 0 0 0 0 0 0 0 0 PRESSAVG: 157250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157250 0 0 0 0 0 0 0 0 0 ENERGY: 157250 245.5546 744.8878 313.7310 49.4542 -22948.4225 1679.6712 5.2314 0.0000 4378.3603 -15531.5319 315.5899 -15512.8604 -15513.7903 316.0945 PRESSURE: 157300 0 0 0 0 0 0 0 0 0 GPRESSURE: 157300 0 0 0 0 0 0 0 0 0 PRESSAVG: 157300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157300 0 0 0 0 0 0 0 0 0 ENERGY: 157300 240.7236 728.8901 297.5098 43.6442 -22854.8574 1643.8424 5.3419 0.0000 4364.0607 -15530.8447 314.5592 -15511.8509 -15513.7162 315.4010 PRESSURE: 157350 0 0 0 0 0 0 0 0 0 GPRESSURE: 157350 0 0 0 0 0 0 0 0 0 PRESSAVG: 157350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157350 0 0 0 0 0 0 0 0 0 ENERGY: 157350 233.5858 722.7018 308.6581 43.7702 -22744.4929 1581.2833 7.5567 0.0000 4314.3549 -15532.5820 310.9765 -15514.1815 -15513.8591 311.4410 PRESSURE: 157400 0 0 0 0 0 0 0 0 0 GPRESSURE: 157400 0 0 0 0 0 0 0 0 0 PRESSAVG: 157400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157400 0 0 0 0 0 0 0 0 0 ENERGY: 157400 244.1157 754.7531 311.1686 46.1914 -22883.0864 1669.7843 12.2444 0.0000 4312.4698 -15532.3592 310.8406 -15513.7951 -15514.0100 312.3639 PRESSURE: 157450 0 0 0 0 0 0 0 0 0 GPRESSURE: 157450 0 0 0 0 0 0 0 0 0 PRESSAVG: 157450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157450 0 0 0 0 0 0 0 0 0 ENERGY: 157450 247.9313 723.6967 296.7200 42.8319 -22790.2641 1608.3648 4.3779 0.0000 4334.3300 -15532.0115 312.4163 -15513.4894 -15513.5441 313.9638 PRESSURE: 157500 0 0 0 0 0 0 0 0 0 GPRESSURE: 157500 0 0 0 0 0 0 0 0 0 PRESSAVG: 157500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157500 0 0 0 0 0 0 0 0 0 TIMING: 157500 CPU: 22367.2, 0.141556/step Wall: 22391.4, 0.141535/step, 13.4655 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 157500 229.8784 740.0429 315.0616 41.5625 -22725.3833 1583.1426 2.8606 0.0000 4280.8564 -15531.9784 308.5619 -15513.4524 -15513.8079 311.8428 PRESSURE: 157550 0 0 0 0 0 0 0 0 0 GPRESSURE: 157550 0 0 0 0 0 0 0 0 0 PRESSAVG: 157550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157550 0 0 0 0 0 0 0 0 0 ENERGY: 157550 227.2040 732.1928 308.4514 41.8053 -22770.1789 1512.5589 5.0066 0.0000 4410.2025 -15532.7574 317.8851 -15514.0264 -15514.4255 311.6188 PRESSURE: 157600 0 0 0 0 0 0 0 0 0 GPRESSURE: 157600 0 0 0 0 0 0 0 0 0 PRESSAVG: 157600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157600 0 0 0 0 0 0 0 0 0 ENERGY: 157600 225.0536 698.5324 294.7816 37.7352 -22921.3183 1668.9145 7.0498 0.0000 4454.9603 -15534.2908 321.1112 -15515.9906 -15514.0014 316.8835 PRESSURE: 157650 0 0 0 0 0 0 0 0 0 GPRESSURE: 157650 0 0 0 0 0 0 0 0 0 PRESSAVG: 157650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157650 0 0 0 0 0 0 0 0 0 ENERGY: 157650 220.1090 736.2992 304.3815 38.7520 -22820.7887 1653.9599 9.6350 0.0000 4325.9063 -15531.7458 311.8091 -15512.7185 -15513.7637 315.5427 PRESSURE: 157700 0 0 0 0 0 0 0 0 0 GPRESSURE: 157700 0 0 0 0 0 0 0 0 0 PRESSAVG: 157700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157700 0 0 0 0 0 0 0 0 0 ENERGY: 157700 247.2811 721.6176 317.3297 39.4047 -22899.8142 1663.3821 6.1853 0.0000 4372.6429 -15531.9707 315.1778 -15512.9979 -15513.7137 313.5502 PRESSURE: 157750 0 0 0 0 0 0 0 0 0 GPRESSURE: 157750 0 0 0 0 0 0 0 0 0 PRESSAVG: 157750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157750 0 0 0 0 0 0 0 0 0 ENERGY: 157750 247.6821 742.5902 295.3700 42.0341 -22833.2206 1568.8738 5.9631 0.0000 4397.3976 -15533.3096 316.9621 -15514.7428 -15513.9897 317.4815 PRESSURE: 157800 0 0 0 0 0 0 0 0 0 GPRESSURE: 157800 0 0 0 0 0 0 0 0 0 PRESSAVG: 157800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157800 0 0 0 0 0 0 0 0 0 ENERGY: 157800 246.3072 719.5057 294.9431 45.7330 -22854.0272 1639.2467 6.0153 0.0000 4369.6637 -15532.6124 314.9631 -15514.1616 -15513.2355 315.6904 PRESSURE: 157850 0 0 0 0 0 0 0 0 0 GPRESSURE: 157850 0 0 0 0 0 0 0 0 0 PRESSAVG: 157850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157850 0 0 0 0 0 0 0 0 0 ENERGY: 157850 236.7803 717.2821 307.5901 42.0544 -22920.4055 1677.7580 6.4714 0.0000 4399.9704 -15532.4988 317.1476 -15513.5791 -15514.5231 314.2338 PRESSURE: 157900 0 0 0 0 0 0 0 0 0 GPRESSURE: 157900 0 0 0 0 0 0 0 0 0 PRESSAVG: 157900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157900 0 0 0 0 0 0 0 0 0 ENERGY: 157900 229.0360 742.8646 321.4478 44.1027 -22887.8668 1658.6574 5.0523 0.0000 4353.5578 -15533.1483 313.8022 -15514.4854 -15513.9585 314.6937 PRESSURE: 157950 0 0 0 0 0 0 0 0 0 GPRESSURE: 157950 0 0 0 0 0 0 0 0 0 PRESSAVG: 157950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157950 0 0 0 0 0 0 0 0 0 ENERGY: 157950 221.1953 738.2006 297.9755 33.9119 -23008.8387 1708.4408 7.7049 0.0000 4467.4680 -15533.9418 322.0128 -15515.1338 -15514.2510 315.3983 PRESSURE: 158000 0 0 0 0 0 0 0 0 0 GPRESSURE: 158000 0 0 0 0 0 0 0 0 0 PRESSAVG: 158000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158000 0 0 0 0 0 0 0 0 0 TIMING: 158000 CPU: 22438.2, 0.14203/step Wall: 22462.4, 0.142009/step, 13.4909 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 158000 240.1790 739.6116 307.4043 50.5890 -22778.0904 1568.0807 3.4727 0.0000 4336.6592 -15532.0940 312.5841 -15512.7515 -15514.1120 316.3289 PRESSURE: 158050 0 0 0 0 0 0 0 0 0 GPRESSURE: 158050 0 0 0 0 0 0 0 0 0 PRESSAVG: 158050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158050 0 0 0 0 0 0 0 0 0 ENERGY: 158050 243.2304 732.4495 309.0864 43.6319 -22726.5046 1532.4197 2.5928 0.0000 4329.3349 -15533.7588 312.0562 -15515.0493 -15513.9534 311.4477 PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 245.5790 753.3675 292.9755 44.3978 -22687.4100 1504.1161 3.8155 0.0000 4311.1552 -15532.0035 310.7458 -15512.8730 -15513.5782 314.1727 PRESSURE: 158150 0 0 0 0 0 0 0 0 0 GPRESSURE: 158150 0 0 0 0 0 0 0 0 0 PRESSAVG: 158150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158150 0 0 0 0 0 0 0 0 0 ENERGY: 158150 232.6803 740.5777 322.8041 50.0189 -22966.6319 1706.5229 1.9810 0.0000 4379.3849 -15532.6622 315.6638 -15513.5565 -15513.8165 315.9388 PRESSURE: 158200 0 0 0 0 0 0 0 0 0 GPRESSURE: 158200 0 0 0 0 0 0 0 0 0 PRESSAVG: 158200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158200 0 0 0 0 0 0 0 0 0 ENERGY: 158200 225.6484 738.3333 323.5597 37.4143 -22673.3241 1433.6507 3.6409 0.0000 4377.6000 -15533.4769 315.5351 -15514.8837 -15513.6325 315.3970 PRESSURE: 158250 0 0 0 0 0 0 0 0 0 GPRESSURE: 158250 0 0 0 0 0 0 0 0 0 PRESSAVG: 158250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158250 0 0 0 0 0 0 0 0 0 ENERGY: 158250 237.1867 768.2071 306.8631 50.2156 -22857.3095 1581.8950 3.2295 0.0000 4378.2980 -15531.4144 315.5854 -15512.0680 -15513.7495 311.8104 PRESSURE: 158300 0 0 0 0 0 0 0 0 0 GPRESSURE: 158300 0 0 0 0 0 0 0 0 0 PRESSAVG: 158300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158300 0 0 0 0 0 0 0 0 0 ENERGY: 158300 249.5802 699.1964 303.8375 47.0470 -22885.9399 1672.0444 4.8375 0.0000 4374.7803 -15534.6165 315.3319 -15516.3568 -15513.8195 313.6614 PRESSURE: 158350 0 0 0 0 0 0 0 0 0 GPRESSURE: 158350 0 0 0 0 0 0 0 0 0 PRESSAVG: 158350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158350 0 0 0 0 0 0 0 0 0 ENERGY: 158350 247.5154 761.0280 301.0387 48.8735 -22900.8660 1653.6119 3.2150 0.0000 4353.3161 -15532.2674 313.7848 -15513.1462 -15513.8290 314.4697 PRESSURE: 158400 0 0 0 0 0 0 0 0 0 GPRESSURE: 158400 0 0 0 0 0 0 0 0 0 PRESSAVG: 158400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158400 0 0 0 0 0 0 0 0 0 ENERGY: 158400 234.3393 724.7698 299.9671 37.7555 -22856.6554 1601.7061 4.8971 0.0000 4419.1172 -15534.1033 318.5277 -15515.3062 -15514.6800 315.4635 PRESSURE: 158450 0 0 0 0 0 0 0 0 0 GPRESSURE: 158450 0 0 0 0 0 0 0 0 0 PRESSAVG: 158450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158450 0 0 0 0 0 0 0 0 0 ENERGY: 158450 241.7395 753.3356 300.4378 36.0034 -22873.2726 1679.9022 7.4959 0.0000 4320.3462 -15534.0121 311.4083 -15515.4842 -15513.9924 312.6622 PRESSURE: 158500 0 0 0 0 0 0 0 0 0 GPRESSURE: 158500 0 0 0 0 0 0 0 0 0 PRESSAVG: 158500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158500 0 0 0 0 0 0 0 0 0 TIMING: 158500 CPU: 22509.1, 0.141796/step Wall: 22533.7, 0.142458/step, 13.5137 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 158500 268.1680 690.2737 293.8939 42.4827 -22850.4582 1666.6104 4.4100 0.0000 4351.8347 -15532.7848 313.6780 -15514.1201 -15513.5429 312.9947 PRESSURE: 158550 0 0 0 0 0 0 0 0 0 GPRESSURE: 158550 0 0 0 0 0 0 0 0 0 PRESSAVG: 158550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158550 0 0 0 0 0 0 0 0 0 ENERGY: 158550 253.0892 733.0711 308.1483 45.0692 -22863.7504 1649.7845 4.1304 0.0000 4338.2456 -15532.2121 312.6985 -15513.1320 -15513.5008 315.2144 PRESSURE: 158600 0 0 0 0 0 0 0 0 0 GPRESSURE: 158600 0 0 0 0 0 0 0 0 0 PRESSAVG: 158600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158600 0 0 0 0 0 0 0 0 0 ENERGY: 158600 236.3046 723.7395 327.3041 41.7007 -22898.5609 1675.4963 2.7642 0.0000 4357.3795 -15533.8720 314.0776 -15515.2892 -15514.1512 315.5798 PRESSURE: 158650 0 0 0 0 0 0 0 0 0 GPRESSURE: 158650 0 0 0 0 0 0 0 0 0 PRESSAVG: 158650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158650 0 0 0 0 0 0 0 0 0 ENERGY: 158650 234.6371 706.3811 303.8838 51.0908 -22891.5759 1643.9100 5.5025 0.0000 4412.2921 -15533.8786 318.0357 -15515.5035 -15513.6344 313.5353 PRESSURE: 158700 0 0 0 0 0 0 0 0 0 GPRESSURE: 158700 0 0 0 0 0 0 0 0 0 PRESSAVG: 158700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158700 0 0 0 0 0 0 0 0 0 ENERGY: 158700 242.6761 710.2746 296.6703 49.1193 -22889.6698 1625.8536 3.2945 0.0000 4428.7558 -15533.0256 319.2224 -15514.3784 -15513.5344 316.2116 PRESSURE: 158750 0 0 0 0 0 0 0 0 0 GPRESSURE: 158750 0 0 0 0 0 0 0 0 0 PRESSAVG: 158750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158750 0 0 0 0 0 0 0 0 0 ENERGY: 158750 254.0678 723.3222 316.8769 35.1056 -22896.6193 1643.8705 6.1466 0.0000 4384.7538 -15532.4758 316.0508 -15513.8064 -15513.6501 315.9254 PRESSURE: 158800 0 0 0 0 0 0 0 0 0 GPRESSURE: 158800 0 0 0 0 0 0 0 0 0 PRESSAVG: 158800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158800 0 0 0 0 0 0 0 0 0 ENERGY: 158800 252.7225 711.4259 308.9234 42.3227 -22840.6028 1602.4508 2.4567 0.0000 4388.5983 -15531.7024 316.3279 -15512.7819 -15513.5581 317.3262 PRESSURE: 158850 0 0 0 0 0 0 0 0 0 GPRESSURE: 158850 0 0 0 0 0 0 0 0 0 PRESSAVG: 158850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158850 0 0 0 0 0 0 0 0 0 ENERGY: 158850 254.4883 697.3644 308.8124 51.9023 -22798.6554 1593.6622 6.6069 0.0000 4352.9634 -15532.8556 313.7593 -15514.0390 -15514.1765 315.6612 PRESSURE: 158900 0 0 0 0 0 0 0 0 0 GPRESSURE: 158900 0 0 0 0 0 0 0 0 0 PRESSAVG: 158900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158900 0 0 0 0 0 0 0 0 0 ENERGY: 158900 240.1223 701.7702 302.9315 44.9356 -22867.2823 1651.8959 2.2097 0.0000 4389.8715 -15533.5457 316.4197 -15514.9874 -15513.5958 316.8572 PRESSURE: 158950 0 0 0 0 0 0 0 0 0 GPRESSURE: 158950 0 0 0 0 0 0 0 0 0 PRESSAVG: 158950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158950 0 0 0 0 0 0 0 0 0 ENERGY: 158950 253.9748 761.9368 308.6068 43.4769 -22874.9141 1631.7888 4.9827 0.0000 4338.8125 -15531.3348 312.7393 -15512.0532 -15513.4273 317.2591 PRESSURE: 159000 0 0 0 0 0 0 0 0 0 GPRESSURE: 159000 0 0 0 0 0 0 0 0 0 PRESSAVG: 159000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159000 0 0 0 0 0 0 0 0 0 TIMING: 159000 CPU: 22580.3, 0.1423/step Wall: 22604.8, 0.142285/step, 13.4776 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 159000 243.4713 725.0151 301.1934 44.2181 -22687.2643 1482.0082 1.1240 0.0000 4358.0626 -15532.1716 314.1269 -15513.1179 -15513.8159 316.3586 PRESSURE: 159050 0 0 0 0 0 0 0 0 0 GPRESSURE: 159050 0 0 0 0 0 0 0 0 0 PRESSAVG: 159050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159050 0 0 0 0 0 0 0 0 0 ENERGY: 159050 247.0589 706.1823 306.4284 49.6930 -22873.1667 1623.5449 3.1594 0.0000 4404.0093 -15533.0906 317.4387 -15514.4770 -15513.6750 314.6830 PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 235.9318 716.5813 306.5749 41.9403 -22925.6432 1650.4348 4.8459 0.0000 4435.8575 -15533.4767 319.7343 -15515.1468 -15513.6392 318.3621 PRESSURE: 159150 0 0 0 0 0 0 0 0 0 GPRESSURE: 159150 0 0 0 0 0 0 0 0 0 PRESSAVG: 159150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159150 0 0 0 0 0 0 0 0 0 ENERGY: 159150 239.8835 713.2675 306.6632 41.7972 -22772.7239 1617.3212 4.1905 0.0000 4317.3005 -15532.3003 311.1888 -15513.7154 -15513.6481 317.6591 PRESSURE: 159200 0 0 0 0 0 0 0 0 0 GPRESSURE: 159200 0 0 0 0 0 0 0 0 0 PRESSAVG: 159200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159200 0 0 0 0 0 0 0 0 0 ENERGY: 159200 229.9276 704.5577 305.7387 50.8639 -22824.6611 1633.9879 5.1180 0.0000 4361.2479 -15533.2193 314.3565 -15515.0534 -15513.9057 314.8736 PRESSURE: 159250 0 0 0 0 0 0 0 0 0 GPRESSURE: 159250 0 0 0 0 0 0 0 0 0 PRESSAVG: 159250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159250 0 0 0 0 0 0 0 0 0 ENERGY: 159250 265.5803 701.0867 307.1162 48.5570 -22765.0530 1558.7581 2.9609 0.0000 4349.0989 -15531.8949 313.4808 -15513.2635 -15513.6944 312.7736 PRESSURE: 159300 0 0 0 0 0 0 0 0 0 GPRESSURE: 159300 0 0 0 0 0 0 0 0 0 PRESSAVG: 159300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159300 0 0 0 0 0 0 0 0 0 ENERGY: 159300 266.7708 731.6814 307.7046 37.2627 -22722.6917 1495.3372 5.6756 0.0000 4346.5677 -15531.6916 313.2983 -15512.8564 -15514.1688 311.1931 PRESSURE: 159350 0 0 0 0 0 0 0 0 0 GPRESSURE: 159350 0 0 0 0 0 0 0 0 0 PRESSAVG: 159350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159350 0 0 0 0 0 0 0 0 0 ENERGY: 159350 214.6330 697.7784 316.2301 43.3528 -22817.1864 1687.7794 2.2022 0.0000 4321.8133 -15533.3971 311.5141 -15515.2545 -15513.7497 313.7354 PRESSURE: 159400 0 0 0 0 0 0 0 0 0 GPRESSURE: 159400 0 0 0 0 0 0 0 0 0 PRESSAVG: 159400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159400 0 0 0 0 0 0 0 0 0 ENERGY: 159400 229.7188 725.7468 296.9952 36.6379 -22820.3625 1554.3165 4.4545 0.0000 4439.5763 -15532.9165 320.0024 -15514.4168 -15514.0962 316.1330 PRESSURE: 159450 0 0 0 0 0 0 0 0 0 GPRESSURE: 159450 0 0 0 0 0 0 0 0 0 PRESSAVG: 159450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159450 0 0 0 0 0 0 0 0 0 ENERGY: 159450 249.6817 671.9078 307.9349 34.6993 -22791.8046 1622.1437 4.2807 0.0000 4367.5771 -15533.5794 314.8127 -15515.4489 -15513.6776 315.0606 PRESSURE: 159500 0 0 0 0 0 0 0 0 0 GPRESSURE: 159500 0 0 0 0 0 0 0 0 0 PRESSAVG: 159500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159500 0 0 0 0 0 0 0 0 0 TIMING: 159500 CPU: 22651.4, 0.142136/step Wall: 22675.9, 0.142116/step, 13.4418 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 159500 248.9080 731.5253 286.8232 38.6355 -22858.2683 1570.2979 5.1141 0.0000 4444.9475 -15532.0169 320.3895 -15513.4521 -15513.5928 314.2592 PRESSURE: 159550 0 0 0 0 0 0 0 0 0 GPRESSURE: 159550 0 0 0 0 0 0 0 0 0 PRESSAVG: 159550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159550 0 0 0 0 0 0 0 0 0 ENERGY: 159550 245.0971 700.3528 313.3232 38.0811 -22693.9226 1478.7309 4.8489 0.0000 4380.4016 -15533.0870 315.7371 -15515.0689 -15513.6986 316.5625 PRESSURE: 159600 0 0 0 0 0 0 0 0 0 GPRESSURE: 159600 0 0 0 0 0 0 0 0 0 PRESSAVG: 159600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159600 0 0 0 0 0 0 0 0 0 ENERGY: 159600 231.6795 738.3207 290.6419 41.5275 -22857.4936 1640.3118 3.4339 0.0000 4379.4598 -15532.1185 315.6692 -15513.6274 -15513.6781 315.5815 PRESSURE: 159650 0 0 0 0 0 0 0 0 0 GPRESSURE: 159650 0 0 0 0 0 0 0 0 0 PRESSAVG: 159650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159650 0 0 0 0 0 0 0 0 0 ENERGY: 159650 228.8736 702.6553 302.9759 44.4621 -22874.1383 1632.2453 2.5928 0.0000 4426.8694 -15533.4639 319.0864 -15515.2518 -15514.0997 316.6939 PRESSURE: 159700 0 0 0 0 0 0 0 0 0 GPRESSURE: 159700 0 0 0 0 0 0 0 0 0 PRESSAVG: 159700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159700 0 0 0 0 0 0 0 0 0 ENERGY: 159700 236.2175 742.9230 299.4701 36.7387 -22727.1831 1573.6058 4.1155 0.0000 4302.2508 -15531.8616 310.1040 -15513.1178 -15513.5815 312.9062 PRESSURE: 159750 0 0 0 0 0 0 0 0 0 GPRESSURE: 159750 0 0 0 0 0 0 0 0 0 PRESSAVG: 159750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159750 0 0 0 0 0 0 0 0 0 ENERGY: 159750 253.5488 721.8941 309.7814 46.0855 -22884.2603 1625.8245 1.3909 0.0000 4394.4323 -15531.3029 316.7484 -15512.0029 -15513.8538 315.3094 PRESSURE: 159800 0 0 0 0 0 0 0 0 0 GPRESSURE: 159800 0 0 0 0 0 0 0 0 0 PRESSAVG: 159800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159800 0 0 0 0 0 0 0 0 0 ENERGY: 159800 227.3065 712.9529 308.1578 43.8892 -22857.7066 1609.5972 7.7668 0.0000 4414.8150 -15533.2211 318.2176 -15514.5206 -15513.6149 317.9672 PRESSURE: 159850 0 0 0 0 0 0 0 0 0 GPRESSURE: 159850 0 0 0 0 0 0 0 0 0 PRESSAVG: 159850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159850 0 0 0 0 0 0 0 0 0 ENERGY: 159850 239.8199 738.0259 294.5977 39.0646 -22832.8599 1582.7555 4.8413 0.0000 4401.8144 -15531.9407 317.2805 -15512.7344 -15513.8303 313.6628 PRESSURE: 159900 0 0 0 0 0 0 0 0 0 GPRESSURE: 159900 0 0 0 0 0 0 0 0 0 PRESSAVG: 159900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159900 0 0 0 0 0 0 0 0 0 ENERGY: 159900 261.1977 750.4108 303.8203 43.9817 -22840.3874 1581.7549 3.3788 0.0000 4365.4967 -15530.3465 314.6627 -15510.6913 -15513.4439 315.0149 PRESSURE: 159950 0 0 0 0 0 0 0 0 0 GPRESSURE: 159950 0 0 0 0 0 0 0 0 0 PRESSAVG: 159950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159950 0 0 0 0 0 0 0 0 0 ENERGY: 159950 264.8333 721.1468 302.4643 40.2957 -22876.9745 1627.1681 3.3461 0.0000 4385.9758 -15531.7443 316.1389 -15512.4891 -15513.7835 315.8961 PRESSURE: 160000 0 0 0 0 0 0 0 0 0 GPRESSURE: 160000 0 0 0 0 0 0 0 0 0 PRESSAVG: 160000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160000 0 0 0 0 0 0 0 0 0 TIMING: 160000 CPU: 22722.3, 0.141788/step Wall: 22746.7, 0.141768/step, 13.3892 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 160000 250.5407 727.6043 315.1509 35.8990 -22898.4424 1664.3685 3.9963 0.0000 4368.6709 -15532.2119 314.8915 -15512.9481 -15513.8679 315.5349 PRESSURE: 160050 0 0 0 0 0 0 0 0 0 GPRESSURE: 160050 0 0 0 0 0 0 0 0 0 PRESSAVG: 160050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160050 0 0 0 0 0 0 0 0 0 ENERGY: 160050 252.4815 696.7697 323.9067 52.2167 -22973.0917 1727.5521 4.9162 0.0000 4383.8681 -15531.3808 315.9869 -15511.9101 -15513.2621 317.6405 PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 258.3688 727.2160 308.2738 45.8132 -22867.8301 1659.9012 6.3177 0.0000 4330.1865 -15531.7528 312.1176 -15512.6572 -15513.1539 317.0982 PRESSURE: 160150 0 0 0 0 0 0 0 0 0 GPRESSURE: 160150 0 0 0 0 0 0 0 0 0 PRESSAVG: 160150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160150 0 0 0 0 0 0 0 0 0 ENERGY: 160150 220.9720 706.2849 302.4586 43.7048 -22790.5371 1595.7928 6.5607 0.0000 4380.9440 -15533.8193 315.7762 -15515.2457 -15513.9854 313.5558 PRESSURE: 160200 0 0 0 0 0 0 0 0 0 GPRESSURE: 160200 0 0 0 0 0 0 0 0 0 PRESSAVG: 160200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160200 0 0 0 0 0 0 0 0 0 ENERGY: 160200 233.7998 719.1325 317.1161 43.0817 -22746.2301 1577.2209 3.5424 0.0000 4319.0984 -15533.2383 311.3184 -15514.6149 -15513.2867 315.0021 PRESSURE: 160250 0 0 0 0 0 0 0 0 0 GPRESSURE: 160250 0 0 0 0 0 0 0 0 0 PRESSAVG: 160250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160250 0 0 0 0 0 0 0 0 0 ENERGY: 160250 253.6066 751.0743 300.1502 40.1235 -22825.0453 1618.8868 5.0749 0.0000 4326.1468 -15529.9821 311.8264 -15510.2740 -15513.7120 315.3154 PRESSURE: 160300 0 0 0 0 0 0 0 0 0 GPRESSURE: 160300 0 0 0 0 0 0 0 0 0 PRESSAVG: 160300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160300 0 0 0 0 0 0 0 0 0 ENERGY: 160300 254.2285 736.1111 285.7270 41.5252 -22871.5340 1584.0108 1.3955 0.0000 4435.4572 -15533.0786 319.7055 -15514.1457 -15513.8016 317.2740 PRESSURE: 160350 0 0 0 0 0 0 0 0 0 GPRESSURE: 160350 0 0 0 0 0 0 0 0 0 PRESSAVG: 160350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160350 0 0 0 0 0 0 0 0 0 ENERGY: 160350 242.4109 678.5074 301.2184 38.1389 -22757.0564 1553.0107 5.1457 0.0000 4404.5393 -15534.0851 317.4769 -15515.6624 -15513.4671 318.0238 PRESSURE: 160400 0 0 0 0 0 0 0 0 0 GPRESSURE: 160400 0 0 0 0 0 0 0 0 0 PRESSAVG: 160400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160400 0 0 0 0 0 0 0 0 0 ENERGY: 160400 236.9804 711.0318 311.4008 35.7828 -22874.2723 1627.4557 2.3738 0.0000 4417.5472 -15531.6998 318.4145 -15512.5815 -15513.7716 313.0476 PRESSURE: 160450 0 0 0 0 0 0 0 0 0 GPRESSURE: 160450 0 0 0 0 0 0 0 0 0 PRESSAVG: 160450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160450 0 0 0 0 0 0 0 0 0 ENERGY: 160450 231.9756 723.2967 295.8053 40.9816 -22747.2656 1599.9589 2.8723 0.0000 4319.8057 -15532.5695 311.3693 -15513.8067 -15513.7480 315.8544 PRESSURE: 160500 0 0 0 0 0 0 0 0 0 GPRESSURE: 160500 0 0 0 0 0 0 0 0 0 PRESSAVG: 160500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160500 0 0 0 0 0 0 0 0 0 TIMING: 160500 CPU: 22793.3, 0.142074/step Wall: 22818.1, 0.142704/step, 13.4578 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 160500 241.8901 706.2016 318.4292 43.4975 -22797.9476 1578.4233 4.5074 0.0000 4372.4684 -15532.5301 315.1652 -15513.8484 -15513.7141 314.3320 PRESSURE: 160550 0 0 0 0 0 0 0 0 0 GPRESSURE: 160550 0 0 0 0 0 0 0 0 0 PRESSAVG: 160550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160550 0 0 0 0 0 0 0 0 0 ENERGY: 160550 226.8279 729.9511 311.2093 50.4654 -22873.9432 1630.2588 7.6179 0.0000 4386.7490 -15530.8640 316.1946 -15511.2453 -15514.1516 314.4695 PRESSURE: 160600 0 0 0 0 0 0 0 0 0 GPRESSURE: 160600 0 0 0 0 0 0 0 0 0 PRESSAVG: 160600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160600 0 0 0 0 0 0 0 0 0 ENERGY: 160600 253.7812 736.3776 301.8353 56.5145 -22952.3748 1717.6335 6.7092 0.0000 4347.4925 -15532.0310 313.3650 -15512.6173 -15513.7813 315.0198 PRESSURE: 160650 0 0 0 0 0 0 0 0 0 GPRESSURE: 160650 0 0 0 0 0 0 0 0 0 PRESSAVG: 160650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160650 0 0 0 0 0 0 0 0 0 ENERGY: 160650 265.5306 704.5752 293.5201 41.1066 -22823.6964 1580.7897 7.5291 0.0000 4397.7028 -15532.9421 316.9841 -15513.9611 -15513.6188 315.6843 PRESSURE: 160700 0 0 0 0 0 0 0 0 0 GPRESSURE: 160700 0 0 0 0 0 0 0 0 0 PRESSAVG: 160700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160700 0 0 0 0 0 0 0 0 0 ENERGY: 160700 232.9270 728.9384 304.9929 42.4811 -22941.4412 1632.4333 5.3203 0.0000 4461.9962 -15532.3520 321.6184 -15513.0945 -15513.8963 318.0314 PRESSURE: 160750 0 0 0 0 0 0 0 0 0 GPRESSURE: 160750 0 0 0 0 0 0 0 0 0 PRESSAVG: 160750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160750 0 0 0 0 0 0 0 0 0 ENERGY: 160750 255.7138 744.6834 311.0670 50.6663 -22905.5382 1592.0822 4.2099 0.0000 4414.7093 -15532.4062 318.2100 -15513.3969 -15513.5815 317.5040 PRESSURE: 160800 0 0 0 0 0 0 0 0 0 GPRESSURE: 160800 0 0 0 0 0 0 0 0 0 PRESSAVG: 160800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160800 0 0 0 0 0 0 0 0 0 ENERGY: 160800 229.4139 722.3904 294.0467 38.9238 -22719.8699 1561.8132 4.9362 0.0000 4336.5972 -15531.7485 312.5797 -15512.6930 -15513.5065 313.8305 PRESSURE: 160850 0 0 0 0 0 0 0 0 0 GPRESSURE: 160850 0 0 0 0 0 0 0 0 0 PRESSAVG: 160850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160850 0 0 0 0 0 0 0 0 0 ENERGY: 160850 235.8834 760.5437 321.6239 41.9978 -22752.6938 1576.1392 6.8875 0.0000 4277.5694 -15532.0489 308.3250 -15513.3071 -15513.1342 311.9122 PRESSURE: 160900 0 0 0 0 0 0 0 0 0 GPRESSURE: 160900 0 0 0 0 0 0 0 0 0 PRESSAVG: 160900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160900 0 0 0 0 0 0 0 0 0 ENERGY: 160900 254.1323 695.8830 301.6532 49.5446 -22811.3632 1649.0828 5.0489 0.0000 4324.5404 -15531.4779 311.7106 -15512.6196 -15513.4819 313.9043 PRESSURE: 160950 0 0 0 0 0 0 0 0 0 GPRESSURE: 160950 0 0 0 0 0 0 0 0 0 PRESSAVG: 160950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160950 0 0 0 0 0 0 0 0 0 ENERGY: 160950 253.7507 728.2452 306.0705 45.3973 -22791.0729 1610.0654 2.4725 0.0000 4314.5194 -15530.5519 310.9883 -15511.8554 -15512.7523 316.7738 PRESSURE: 161000 0 0 0 0 0 0 0 0 0 GPRESSURE: 161000 0 0 0 0 0 0 0 0 0 PRESSAVG: 161000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161000 0 0 0 0 0 0 0 0 0 TIMING: 161000 CPU: 22864.1, 0.14151/step Wall: 22888.8, 0.141491/step, 13.3237 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 161000 234.0077 718.2474 311.5457 44.5981 -22756.8585 1516.7218 5.1826 0.0000 4394.5429 -15532.0123 316.7564 -15513.2139 -15514.1568 315.8135 PRESSURE: 161050 0 0 0 0 0 0 0 0 0 GPRESSURE: 161050 0 0 0 0 0 0 0 0 0 PRESSAVG: 161050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161050 0 0 0 0 0 0 0 0 0 ENERGY: 161050 214.0685 732.2562 303.4252 45.0460 -22801.3479 1579.2985 4.5512 0.0000 4389.8786 -15532.8238 316.4202 -15514.3288 -15513.7793 315.7364 PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 215.1558 729.0891 298.6200 45.6577 -22854.5179 1610.2210 3.7888 0.0000 4418.5080 -15533.4774 318.4838 -15515.2776 -15513.8854 316.8186 PRESSURE: 161150 0 0 0 0 0 0 0 0 0 GPRESSURE: 161150 0 0 0 0 0 0 0 0 0 PRESSAVG: 161150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161150 0 0 0 0 0 0 0 0 0 ENERGY: 161150 251.7138 718.3309 292.8603 46.1897 -22936.2641 1674.1192 5.7831 0.0000 4415.7769 -15531.4902 318.2869 -15512.4572 -15513.6391 316.4625 PRESSURE: 161200 0 0 0 0 0 0 0 0 0 GPRESSURE: 161200 0 0 0 0 0 0 0 0 0 PRESSAVG: 161200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161200 0 0 0 0 0 0 0 0 0 ENERGY: 161200 254.9476 728.5706 293.4153 55.4388 -22935.3198 1655.5775 3.2170 0.0000 4411.8867 -15532.2664 318.0065 -15513.4616 -15513.8747 316.4367 PRESSURE: 161250 0 0 0 0 0 0 0 0 0 GPRESSURE: 161250 0 0 0 0 0 0 0 0 0 PRESSAVG: 161250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161250 0 0 0 0 0 0 0 0 0 ENERGY: 161250 232.4554 690.0629 292.7812 44.8168 -22851.0141 1644.2981 5.4061 0.0000 4406.8712 -15534.3224 317.6450 -15516.0609 -15514.2307 313.4922 PRESSURE: 161300 0 0 0 0 0 0 0 0 0 GPRESSURE: 161300 0 0 0 0 0 0 0 0 0 PRESSAVG: 161300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161300 0 0 0 0 0 0 0 0 0 ENERGY: 161300 244.4239 717.8435 305.9134 46.0065 -22741.2885 1558.1775 5.6515 0.0000 4331.4410 -15531.8313 312.2080 -15513.0273 -15513.3638 313.8096 PRESSURE: 161350 0 0 0 0 0 0 0 0 0 GPRESSURE: 161350 0 0 0 0 0 0 0 0 0 PRESSAVG: 161350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161350 0 0 0 0 0 0 0 0 0 ENERGY: 161350 253.2915 722.6798 302.2287 42.9865 -22913.0389 1688.7280 7.0151 0.0000 4363.2564 -15532.8529 314.5013 -15514.0175 -15514.0819 314.7780 PRESSURE: 161400 0 0 0 0 0 0 0 0 0 GPRESSURE: 161400 0 0 0 0 0 0 0 0 0 PRESSAVG: 161400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161400 0 0 0 0 0 0 0 0 0 ENERGY: 161400 231.7026 759.0305 299.0775 51.9135 -22867.0578 1639.9065 4.3375 0.0000 4348.5404 -15532.5494 313.4405 -15513.8157 -15513.9585 316.3874 PRESSURE: 161450 0 0 0 0 0 0 0 0 0 GPRESSURE: 161450 0 0 0 0 0 0 0 0 0 PRESSAVG: 161450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161450 0 0 0 0 0 0 0 0 0 ENERGY: 161450 236.3295 725.2819 319.2055 43.5866 -22922.7355 1676.9960 7.8844 0.0000 4379.1730 -15534.2787 315.6485 -15516.1086 -15513.9874 314.8174 PRESSURE: 161500 0 0 0 0 0 0 0 0 0 GPRESSURE: 161500 0 0 0 0 0 0 0 0 0 PRESSAVG: 161500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161500 0 0 0 0 0 0 0 0 0 TIMING: 161500 CPU: 22934.8, 0.141584/step Wall: 22959.6, 0.141565/step, 13.311 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 161500 247.4141 715.2975 307.3413 41.3999 -22806.8090 1565.0851 3.8752 0.0000 4394.4323 -15531.9636 316.7484 -15512.8971 -15513.6910 316.8778 PRESSURE: 161550 0 0 0 0 0 0 0 0 0 GPRESSURE: 161550 0 0 0 0 0 0 0 0 0 PRESSAVG: 161550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161550 0 0 0 0 0 0 0 0 0 ENERGY: 161550 251.1155 711.4611 306.4309 42.4259 -22828.6637 1583.9308 5.6492 0.0000 4393.9669 -15533.6834 316.7148 -15515.0522 -15513.7864 318.3206 PRESSURE: 161600 0 0 0 0 0 0 0 0 0 GPRESSURE: 161600 0 0 0 0 0 0 0 0 0 PRESSAVG: 161600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161600 0 0 0 0 0 0 0 0 0 ENERGY: 161600 236.0228 710.4648 300.4049 41.8684 -22788.4435 1518.5514 4.9126 0.0000 4442.0108 -15534.2078 320.1778 -15515.7264 -15514.0734 314.9087 PRESSURE: 161650 0 0 0 0 0 0 0 0 0 GPRESSURE: 161650 0 0 0 0 0 0 0 0 0 PRESSAVG: 161650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161650 0 0 0 0 0 0 0 0 0 ENERGY: 161650 237.4768 735.5660 294.3928 41.2887 -22814.4298 1560.5843 2.3227 0.0000 4409.8053 -15532.9931 317.8565 -15514.1102 -15513.8197 315.5510 PRESSURE: 161700 0 0 0 0 0 0 0 0 0 GPRESSURE: 161700 0 0 0 0 0 0 0 0 0 PRESSAVG: 161700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161700 0 0 0 0 0 0 0 0 0 ENERGY: 161700 244.9172 749.4260 299.4043 43.4236 -22854.5558 1652.8656 2.1317 0.0000 4330.8529 -15531.5344 312.1656 -15512.3171 -15513.1098 316.1264 PRESSURE: 161750 0 0 0 0 0 0 0 0 0 GPRESSURE: 161750 0 0 0 0 0 0 0 0 0 PRESSAVG: 161750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161750 0 0 0 0 0 0 0 0 0 ENERGY: 161750 239.5598 749.0093 313.0024 46.8104 -22884.7446 1618.0271 4.4271 0.0000 4380.3730 -15533.5354 315.7350 -15514.8847 -15513.6848 316.3695 PRESSURE: 161800 0 0 0 0 0 0 0 0 0 GPRESSURE: 161800 0 0 0 0 0 0 0 0 0 PRESSAVG: 161800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161800 0 0 0 0 0 0 0 0 0 ENERGY: 161800 258.6591 732.7049 290.7725 39.3941 -22770.0481 1567.9176 6.9783 0.0000 4342.3512 -15531.2702 312.9944 -15512.1538 -15513.5967 316.0932 PRESSURE: 161850 0 0 0 0 0 0 0 0 0 GPRESSURE: 161850 0 0 0 0 0 0 0 0 0 PRESSAVG: 161850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161850 0 0 0 0 0 0 0 0 0 ENERGY: 161850 229.4907 744.7175 302.4483 43.5168 -22857.8491 1597.2761 6.7281 0.0000 4400.4432 -15533.2285 317.1817 -15514.6604 -15514.0133 315.1889 PRESSURE: 161900 0 0 0 0 0 0 0 0 0 GPRESSURE: 161900 0 0 0 0 0 0 0 0 0 PRESSAVG: 161900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161900 0 0 0 0 0 0 0 0 0 ENERGY: 161900 239.7069 717.6435 299.1482 38.5445 -22774.4106 1583.9155 4.1634 0.0000 4358.9468 -15532.3418 314.1906 -15513.4587 -15513.4041 314.2763 PRESSURE: 161950 0 0 0 0 0 0 0 0 0 GPRESSURE: 161950 0 0 0 0 0 0 0 0 0 PRESSAVG: 161950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161950 0 0 0 0 0 0 0 0 0 ENERGY: 161950 239.4825 736.0521 309.2038 46.5396 -22814.4636 1657.3960 3.8928 0.0000 4290.8653 -15531.0316 309.2833 -15511.3902 -15513.5386 313.0313 PRESSURE: 162000 0 0 0 0 0 0 0 0 0 GPRESSURE: 162000 0 0 0 0 0 0 0 0 0 PRESSAVG: 162000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162000 0 0 0 0 0 0 0 0 0 TIMING: 162000 CPU: 23006, 0.142214/step Wall: 23030.7, 0.142194/step, 13.3504 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 162000 232.5849 738.9880 308.1123 41.1857 -22870.8377 1630.1594 3.1582 0.0000 4382.9474 -15533.7018 315.9206 -15514.9799 -15513.7241 314.8900 PRESSURE: 162050 0 0 0 0 0 0 0 0 0 GPRESSURE: 162050 0 0 0 0 0 0 0 0 0 PRESSAVG: 162050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162050 0 0 0 0 0 0 0 0 0 ENERGY: 162050 253.8512 727.1705 289.4153 48.0628 -22816.2031 1579.5868 4.5997 0.0000 4381.0781 -15532.4386 315.7858 -15513.6736 -15513.3560 315.3404 PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 238.0614 735.2476 309.1135 42.5054 -22809.8246 1567.8465 5.1771 0.0000 4379.4513 -15532.4218 315.6686 -15513.3170 -15513.9786 316.4827 PRESSURE: 162150 0 0 0 0 0 0 0 0 0 GPRESSURE: 162150 0 0 0 0 0 0 0 0 0 PRESSAVG: 162150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162150 0 0 0 0 0 0 0 0 0 ENERGY: 162150 238.8624 697.9910 307.6590 41.3859 -22752.9900 1510.2689 5.9980 0.0000 4417.7282 -15533.0967 318.4275 -15514.2685 -15513.9272 315.0318 PRESSURE: 162200 0 0 0 0 0 0 0 0 0 GPRESSURE: 162200 0 0 0 0 0 0 0 0 0 PRESSAVG: 162200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162200 0 0 0 0 0 0 0 0 0 ENERGY: 162200 241.2948 733.3952 296.1747 43.4865 -22809.0802 1572.8589 2.8059 0.0000 4385.9918 -15533.0724 316.1400 -15514.2900 -15513.5965 316.6760 PRESSURE: 162250 0 0 0 0 0 0 0 0 0 GPRESSURE: 162250 0 0 0 0 0 0 0 0 0 PRESSAVG: 162250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162250 0 0 0 0 0 0 0 0 0 ENERGY: 162250 236.9449 732.9462 320.8565 38.5544 -22907.2008 1723.7622 1.3886 0.0000 4320.6873 -15532.0608 311.4329 -15512.7630 -15513.9061 316.2927 PRESSURE: 162300 0 0 0 0 0 0 0 0 0 GPRESSURE: 162300 0 0 0 0 0 0 0 0 0 PRESSAVG: 162300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162300 0 0 0 0 0 0 0 0 0 ENERGY: 162300 241.1047 714.0191 310.6788 45.6279 -22972.1712 1721.1744 2.9891 0.0000 4402.3400 -15534.2372 317.3184 -15515.8131 -15513.5797 318.3278 PRESSURE: 162350 0 0 0 0 0 0 0 0 0 GPRESSURE: 162350 0 0 0 0 0 0 0 0 0 PRESSAVG: 162350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162350 0 0 0 0 0 0 0 0 0 ENERGY: 162350 229.2729 703.2534 308.1208 43.2325 -22859.8335 1603.3705 4.5228 0.0000 4433.8716 -15534.1892 319.5912 -15515.7144 -15513.9777 318.9930 PRESSURE: 162400 0 0 0 0 0 0 0 0 0 GPRESSURE: 162400 0 0 0 0 0 0 0 0 0 PRESSAVG: 162400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162400 0 0 0 0 0 0 0 0 0 ENERGY: 162400 268.1237 707.2121 311.4201 44.3142 -22709.9487 1509.5686 2.2054 0.0000 4334.2995 -15532.8052 312.4141 -15514.0900 -15513.1972 314.5117 PRESSURE: 162450 0 0 0 0 0 0 0 0 0 GPRESSURE: 162450 0 0 0 0 0 0 0 0 0 PRESSAVG: 162450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162450 0 0 0 0 0 0 0 0 0 ENERGY: 162450 248.6716 728.2037 309.4875 37.4183 -22824.7947 1553.7493 3.7157 0.0000 4411.4526 -15532.0960 317.9752 -15512.9022 -15514.0577 313.9276 PRESSURE: 162500 0 0 0 0 0 0 0 0 0 GPRESSURE: 162500 0 0 0 0 0 0 0 0 0 PRESSAVG: 162500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162500 0 0 0 0 0 0 0 0 0 TIMING: 162500 CPU: 23077.4, 0.142904/step Wall: 23102.5, 0.143549/step, 13.4577 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 162500 245.4073 727.1788 319.5860 46.5039 -22824.1516 1575.2530 7.1920 0.0000 4370.9411 -15532.0894 315.0552 -15513.3653 -15513.3033 317.9014 PRESSURE: 162550 0 0 0 0 0 0 0 0 0 GPRESSURE: 162550 0 0 0 0 0 0 0 0 0 PRESSAVG: 162550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162550 0 0 0 0 0 0 0 0 0 ENERGY: 162550 245.8485 697.3153 297.7524 46.0832 -23014.0803 1711.8065 5.2151 0.0000 4476.1626 -15533.8967 322.6395 -15515.5722 -15514.3124 316.8865 PRESSURE: 162600 0 0 0 0 0 0 0 0 0 GPRESSURE: 162600 0 0 0 0 0 0 0 0 0 PRESSAVG: 162600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162600 0 0 0 0 0 0 0 0 0 ENERGY: 162600 257.5281 688.1522 305.8827 49.4808 -22922.1998 1618.9339 1.7611 0.0000 4467.8952 -15532.5659 322.0436 -15513.8222 -15513.7096 318.4201 PRESSURE: 162650 0 0 0 0 0 0 0 0 0 GPRESSURE: 162650 0 0 0 0 0 0 0 0 0 PRESSAVG: 162650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162650 0 0 0 0 0 0 0 0 0 ENERGY: 162650 233.1863 688.6691 311.3289 43.4737 -22633.9166 1437.6687 4.5953 0.0000 4381.6445 -15533.3501 315.8267 -15515.1259 -15513.5984 315.9920 PRESSURE: 162700 0 0 0 0 0 0 0 0 0 GPRESSURE: 162700 0 0 0 0 0 0 0 0 0 PRESSAVG: 162700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162700 0 0 0 0 0 0 0 0 0 ENERGY: 162700 231.7217 691.1141 319.7548 44.2208 -22717.1739 1536.8218 5.0019 0.0000 4356.3251 -15532.2138 314.0017 -15513.4424 -15513.9295 311.9600 PRESSURE: 162750 0 0 0 0 0 0 0 0 0 GPRESSURE: 162750 0 0 0 0 0 0 0 0 0 PRESSAVG: 162750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162750 0 0 0 0 0 0 0 0 0 ENERGY: 162750 217.3716 756.5974 303.6495 36.1522 -22882.3871 1676.5468 5.8172 0.0000 4354.6295 -15531.6229 313.8794 -15512.7709 -15513.7310 313.9271 PRESSURE: 162800 0 0 0 0 0 0 0 0 0 GPRESSURE: 162800 0 0 0 0 0 0 0 0 0 PRESSAVG: 162800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162800 0 0 0 0 0 0 0 0 0 ENERGY: 162800 236.7215 686.9679 292.8896 43.9838 -22853.6564 1650.4113 4.2024 0.0000 4405.0928 -15533.3872 317.5168 -15515.0397 -15514.1855 315.7009 PRESSURE: 162850 0 0 0 0 0 0 0 0 0 GPRESSURE: 162850 0 0 0 0 0 0 0 0 0 PRESSAVG: 162850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162850 0 0 0 0 0 0 0 0 0 ENERGY: 162850 238.9075 708.1388 308.4680 35.5391 -22972.1896 1688.2480 5.4583 0.0000 4453.5455 -15533.8843 321.0092 -15515.4150 -15514.1584 317.0358 PRESSURE: 162900 0 0 0 0 0 0 0 0 0 GPRESSURE: 162900 0 0 0 0 0 0 0 0 0 PRESSAVG: 162900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162900 0 0 0 0 0 0 0 0 0 ENERGY: 162900 251.9763 712.4275 309.3520 46.0759 -22742.8971 1537.9548 5.5189 0.0000 4348.2339 -15531.3579 313.4184 -15512.4136 -15513.6663 317.2388 PRESSURE: 162950 0 0 0 0 0 0 0 0 0 GPRESSURE: 162950 0 0 0 0 0 0 0 0 0 PRESSAVG: 162950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162950 0 0 0 0 0 0 0 0 0 ENERGY: 162950 251.9869 728.6250 296.0333 37.6612 -22781.7682 1592.6258 5.1330 0.0000 4337.9624 -15531.7406 312.6781 -15513.0196 -15513.8956 316.2077 PRESSURE: 163000 0 0 0 0 0 0 0 0 0 GPRESSURE: 163000 0 0 0 0 0 0 0 0 0 PRESSAVG: 163000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163000 0 0 0 0 0 0 0 0 0 TIMING: 163000 CPU: 23148.7, 0.142646/step Wall: 23173.8, 0.142625/step, 13.3513 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 163000 247.3461 677.3133 295.0123 39.7521 -22771.6805 1570.4930 3.1615 0.0000 4404.4447 -15534.1575 317.4701 -15516.0988 -15514.1651 314.5013 PRESSURE: 163050 0 0 0 0 0 0 0 0 0 GPRESSURE: 163050 0 0 0 0 0 0 0 0 0 PRESSAVG: 163050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163050 0 0 0 0 0 0 0 0 0 ENERGY: 163050 237.9854 701.1078 301.9962 46.7088 -22786.4496 1582.1086 2.2142 0.0000 4381.8808 -15532.4479 315.8437 -15513.6862 -15514.1416 313.0395 PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 239.2994 715.6124 303.6469 43.4727 -22707.5052 1498.8432 8.1311 0.0000 4365.7333 -15532.7662 314.6798 -15514.5130 -15513.4305 315.4904 PRESSURE: 163150 0 0 0 0 0 0 0 0 0 GPRESSURE: 163150 0 0 0 0 0 0 0 0 0 PRESSAVG: 163150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163150 0 0 0 0 0 0 0 0 0 ENERGY: 163150 236.9155 707.5261 318.0672 41.1803 -22829.0883 1643.6131 4.9513 0.0000 4344.3991 -15532.4356 313.1420 -15513.7771 -15513.9792 314.7410 PRESSURE: 163200 0 0 0 0 0 0 0 0 0 GPRESSURE: 163200 0 0 0 0 0 0 0 0 0 PRESSAVG: 163200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163200 0 0 0 0 0 0 0 0 0 ENERGY: 163200 255.1968 700.0988 306.4377 50.5167 -22849.1748 1594.9772 6.6187 0.0000 4403.2233 -15532.1055 317.3820 -15513.2811 -15513.6895 314.5738 PRESSURE: 163250 0 0 0 0 0 0 0 0 0 GPRESSURE: 163250 0 0 0 0 0 0 0 0 0 PRESSAVG: 163250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163250 0 0 0 0 0 0 0 0 0 ENERGY: 163250 234.7425 744.3389 306.3109 43.9105 -22888.7850 1647.2870 5.3038 0.0000 4374.3690 -15532.5225 315.3022 -15513.9148 -15513.2841 316.3091 PRESSURE: 163300 0 0 0 0 0 0 0 0 0 GPRESSURE: 163300 0 0 0 0 0 0 0 0 0 PRESSAVG: 163300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163300 0 0 0 0 0 0 0 0 0 ENERGY: 163300 222.4627 718.2735 312.1571 35.4982 -22800.3611 1622.2144 5.3535 0.0000 4352.2957 -15532.1061 313.7112 -15513.4124 -15513.4577 314.4483 PRESSURE: 163350 0 0 0 0 0 0 0 0 0 GPRESSURE: 163350 0 0 0 0 0 0 0 0 0 PRESSAVG: 163350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163350 0 0 0 0 0 0 0 0 0 ENERGY: 163350 233.4819 728.8489 303.2121 39.1006 -22876.5455 1626.1387 4.3663 0.0000 4408.3509 -15533.0461 317.7516 -15514.3586 -15513.9617 317.0723 PRESSURE: 163400 0 0 0 0 0 0 0 0 0 GPRESSURE: 163400 0 0 0 0 0 0 0 0 0 PRESSAVG: 163400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163400 0 0 0 0 0 0 0 0 0 ENERGY: 163400 225.0803 712.8115 296.1161 37.2228 -22776.6828 1564.4360 4.6330 0.0000 4403.3787 -15533.0044 317.3932 -15514.2336 -15513.8093 316.2685 PRESSURE: 163450 0 0 0 0 0 0 0 0 0 GPRESSURE: 163450 0 0 0 0 0 0 0 0 0 PRESSAVG: 163450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163450 0 0 0 0 0 0 0 0 0 ENERGY: 163450 226.3274 705.5338 312.6492 40.0765 -22967.8138 1709.1856 4.3931 0.0000 4436.4792 -15533.1691 319.7791 -15514.3459 -15513.5805 318.3389 PRESSURE: 163500 0 0 0 0 0 0 0 0 0 GPRESSURE: 163500 0 0 0 0 0 0 0 0 0 PRESSAVG: 163500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163500 0 0 0 0 0 0 0 0 0 TIMING: 163500 CPU: 23219.9, 0.142302/step Wall: 23244.9, 0.142283/step, 13.2995 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 163500 248.6623 721.1396 312.6248 40.3785 -23032.4815 1738.0798 4.1077 0.0000 4435.2865 -15532.2024 319.6931 -15512.8674 -15513.9106 320.3099 PRESSURE: 163550 0 0 0 0 0 0 0 0 0 GPRESSURE: 163550 0 0 0 0 0 0 0 0 0 PRESSAVG: 163550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163550 0 0 0 0 0 0 0 0 0 ENERGY: 163550 225.4971 691.4628 307.3711 36.0038 -22880.3815 1627.0435 4.3056 0.0000 4454.3273 -15534.3703 321.0656 -15515.7379 -15513.6451 318.4477 PRESSURE: 163600 0 0 0 0 0 0 0 0 0 GPRESSURE: 163600 0 0 0 0 0 0 0 0 0 PRESSAVG: 163600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163600 0 0 0 0 0 0 0 0 0 ENERGY: 163600 224.7825 756.1365 298.1770 43.7617 -22804.9066 1618.1703 3.4631 0.0000 4329.0563 -15531.3592 312.0361 -15511.9900 -15513.2690 315.3283 PRESSURE: 163650 0 0 0 0 0 0 0 0 0 GPRESSURE: 163650 0 0 0 0 0 0 0 0 0 PRESSAVG: 163650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163650 0 0 0 0 0 0 0 0 0 ENERGY: 163650 251.3942 749.5314 308.5313 47.6334 -22804.6962 1615.1753 2.2452 0.0000 4297.6216 -15532.5637 309.7703 -15513.7090 -15513.4694 314.3046 PRESSURE: 163700 0 0 0 0 0 0 0 0 0 GPRESSURE: 163700 0 0 0 0 0 0 0 0 0 PRESSAVG: 163700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163700 0 0 0 0 0 0 0 0 0 ENERGY: 163700 255.7146 706.4127 320.5061 46.4613 -22822.7160 1526.0494 1.2192 0.0000 4433.0548 -15533.2979 319.5323 -15514.5604 -15514.0480 313.6155 PRESSURE: 163750 0 0 0 0 0 0 0 0 0 GPRESSURE: 163750 0 0 0 0 0 0 0 0 0 PRESSAVG: 163750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163750 0 0 0 0 0 0 0 0 0 ENERGY: 163750 228.5969 757.9580 302.6621 48.5433 -22704.0528 1492.5561 1.7241 0.0000 4340.6109 -15531.4014 312.8690 -15512.2897 -15513.1152 314.3028 PRESSURE: 163800 0 0 0 0 0 0 0 0 0 GPRESSURE: 163800 0 0 0 0 0 0 0 0 0 PRESSAVG: 163800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163800 0 0 0 0 0 0 0 0 0 ENERGY: 163800 217.5255 764.5585 304.6162 41.7325 -22736.7480 1526.3102 4.6982 0.0000 4344.0051 -15533.3019 313.1136 -15514.8127 -15513.8247 312.0213 PRESSURE: 163850 0 0 0 0 0 0 0 0 0 GPRESSURE: 163850 0 0 0 0 0 0 0 0 0 PRESSAVG: 163850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163850 0 0 0 0 0 0 0 0 0 ENERGY: 163850 266.9727 701.7730 308.9347 42.6978 -22764.0533 1584.8986 3.4289 0.0000 4323.4201 -15531.9275 311.6299 -15512.9282 -15513.4005 315.6746 PRESSURE: 163900 0 0 0 0 0 0 0 0 0 GPRESSURE: 163900 0 0 0 0 0 0 0 0 0 PRESSAVG: 163900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163900 0 0 0 0 0 0 0 0 0 ENERGY: 163900 227.7349 731.5209 294.4779 37.5948 -22830.3642 1646.5851 1.5220 0.0000 4358.0831 -15532.8454 314.1284 -15514.0489 -15513.8960 313.9204 PRESSURE: 163950 0 0 0 0 0 0 0 0 0 GPRESSURE: 163950 0 0 0 0 0 0 0 0 0 PRESSAVG: 163950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163950 0 0 0 0 0 0 0 0 0 ENERGY: 163950 240.3376 735.3652 296.4078 41.2696 -22866.4242 1663.6442 3.3694 0.0000 4354.1760 -15531.8543 313.8467 -15512.6274 -15514.0395 315.6313 PRESSURE: 164000 0 0 0 0 0 0 0 0 0 GPRESSURE: 164000 0 0 0 0 0 0 0 0 0 PRESSAVG: 164000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164000 0 0 0 0 0 0 0 0 0 TIMING: 164000 CPU: 23290.7, 0.14159/step Wall: 23315.7, 0.14157/step, 13.2132 hours remaining, 23428 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 164000 248.6839 760.6223 290.9184 39.0060 -22784.7024 1596.2193 1.8844 0.0000 4316.4476 -15530.9203 311.1273 -15511.8650 -15512.7802 315.1574 PRESSURE: 164050 0 0 0 0 0 0 0 0 0 GPRESSURE: 164050 0 0 0 0 0 0 0 0 0 PRESSAVG: 164050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164050 0 0 0 0 0 0 0 0 0 ENERGY: 164050 219.0933 715.5520 297.8713 41.9892 -22861.2214 1586.3009 5.1032 0.0000 4462.6566 -15532.6550 321.6660 -15513.8240 -15513.9982 317.9639 PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 238.3292 734.0367 307.9489 45.1103 -23015.9067 1728.5620 8.1236 0.0000 4421.6199 -15532.1762 318.7081 -15513.0998 -15513.9344 319.5908 PRESSURE: 164150 0 0 0 0 0 0 0 0 0 GPRESSURE: 164150 0 0 0 0 0 0 0 0 0 PRESSAVG: 164150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164150 0 0 0 0 0 0 0 0 0 ENERGY: 164150 245.6111 713.6455 319.9270 45.5381 -22891.2093 1623.5328 3.2186 0.0000 4405.8273 -15533.9089 317.5697 -15515.5759 -15513.3207 316.6678 PRESSURE: 164200 0 0 0 0 0 0 0 0 0 GPRESSURE: 164200 0 0 0 0 0 0 0 0 0 PRESSAVG: 164200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164200 0 0 0 0 0 0 0 0 0 ENERGY: 164200 241.8747 757.7722 298.8621 46.3625 -22901.2347 1667.8387 4.0351 0.0000 4353.4211 -15531.0683 313.7923 -15511.7335 -15513.6181 316.8871 PRESSURE: 164250 0 0 0 0 0 0 0 0 0 GPRESSURE: 164250 0 0 0 0 0 0 0 0 0 PRESSAVG: 164250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164250 0 0 0 0 0 0 0 0 0 ENERGY: 164250 231.2712 744.9958 315.3537 46.4322 -22882.7714 1654.9846 5.2818 0.0000 4352.0489 -15532.4032 313.6934 -15513.6153 -15513.5340 317.0158 PRESSURE: 164300 0 0 0 0 0 0 0 0 0 GPRESSURE: 164300 0 0 0 0 0 0 0 0 0 PRESSAVG: 164300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164300 0 0 0 0 0 0 0 0 0 ENERGY: 164300 250.4043 725.9244 301.0080 35.2529 -22845.7576 1604.5910 1.4579 0.0000 4393.3180 -15533.8013 316.6681 -15515.5516 -15514.0007 314.2501 PRESSURE: 164350 0 0 0 0 0 0 0 0 0 GPRESSURE: 164350 0 0 0 0 0 0 0 0 0 PRESSAVG: 164350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164350 0 0 0 0 0 0 0 0 0 ENERGY: 164350 255.9348 733.9765 303.4815 48.8829 -22863.4642 1627.4792 3.0228 0.0000 4358.8180 -15531.8685 314.1813 -15513.2039 -15513.2471 315.4087 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 242.2555 692.3495 313.2159 40.1721 -22724.2731 1528.8610 6.2321 0.0000 4367.7626 -15533.4244 314.8261 -15515.1632 -15513.7906 315.2760 PRESSURE: 164450 0 0 0 0 0 0 0 0 0 GPRESSURE: 164450 0 0 0 0 0 0 0 0 0 PRESSAVG: 164450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164450 0 0 0 0 0 0 0 0 0 ENERGY: 164450 255.9061 710.6903 297.0674 40.7782 -22789.8913 1624.4494 2.9332 0.0000 4325.2976 -15532.7693 311.7652 -15514.2441 -15513.7996 311.4846 PRESSURE: 164500 0 0 0 0 0 0 0 0 0 GPRESSURE: 164500 0 0 0 0 0 0 0 0 0 PRESSAVG: 164500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164500 0 0 0 0 0 0 0 0 0 TIMING: 164500 CPU: 23361.5, 0.141648/step Wall: 23386.9, 0.14229/step, 13.2606 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 164500 236.4782 760.3321 298.1060 41.8654 -22994.0777 1646.3791 1.9535 0.0000 4475.2764 -15533.6871 322.5756 -15515.3697 -15514.1295 316.3247 PRESSURE: 164550 0 0 0 0 0 0 0 0 0 GPRESSURE: 164550 0 0 0 0 0 0 0 0 0 PRESSAVG: 164550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164550 0 0 0 0 0 0 0 0 0 ENERGY: 164550 229.3531 726.2318 303.0713 39.1447 -22870.5847 1554.6039 7.6939 0.0000 4477.1396 -15533.3465 322.7099 -15514.7546 -15513.8519 319.1562 PRESSURE: 164600 0 0 0 0 0 0 0 0 0 GPRESSURE: 164600 0 0 0 0 0 0 0 0 0 PRESSAVG: 164600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164600 0 0 0 0 0 0 0 0 0 ENERGY: 164600 239.5327 730.8639 306.9959 37.7954 -22836.7226 1611.6694 5.6399 0.0000 4371.0631 -15533.1623 315.0640 -15514.3023 -15513.7380 315.8621 PRESSURE: 164650 0 0 0 0 0 0 0 0 0 GPRESSURE: 164650 0 0 0 0 0 0 0 0 0 PRESSAVG: 164650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164650 0 0 0 0 0 0 0 0 0 ENERGY: 164650 243.6012 718.4174 317.3536 39.4767 -22812.2612 1613.7530 2.5263 0.0000 4345.6968 -15531.4363 313.2356 -15512.0338 -15513.6681 313.7873 PRESSURE: 164700 0 0 0 0 0 0 0 0 0 GPRESSURE: 164700 0 0 0 0 0 0 0 0 0 PRESSAVG: 164700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164700 0 0 0 0 0 0 0 0 0 ENERGY: 164700 250.4003 747.8517 306.3746 41.3766 -22757.8641 1554.5188 4.2671 0.0000 4321.3486 -15531.7265 311.4806 -15512.6309 -15513.1868 314.0485 PRESSURE: 164750 0 0 0 0 0 0 0 0 0 GPRESSURE: 164750 0 0 0 0 0 0 0 0 0 PRESSAVG: 164750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164750 0 0 0 0 0 0 0 0 0 ENERGY: 164750 232.6920 758.0158 302.4086 37.1495 -22799.8028 1591.6372 1.8521 0.0000 4342.4430 -15533.6047 313.0010 -15514.7132 -15514.2006 312.4346 PRESSURE: 164800 0 0 0 0 0 0 0 0 0 GPRESSURE: 164800 0 0 0 0 0 0 0 0 0 PRESSAVG: 164800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164800 0 0 0 0 0 0 0 0 0 ENERGY: 164800 226.9303 716.7179 303.6206 37.5777 -22761.1082 1567.6366 2.6634 0.0000 4372.8666 -15533.0952 315.1939 -15514.3258 -15513.6923 312.8943 PRESSURE: 164850 0 0 0 0 0 0 0 0 0 GPRESSURE: 164850 0 0 0 0 0 0 0 0 0 PRESSAVG: 164850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164850 0 0 0 0 0 0 0 0 0 ENERGY: 164850 247.9330 707.6962 303.5132 34.4018 -22923.6362 1671.0956 2.4006 0.0000 4421.9268 -15534.6690 318.7302 -15516.2635 -15514.0140 315.0640 PRESSURE: 164900 0 0 0 0 0 0 0 0 0 GPRESSURE: 164900 0 0 0 0 0 0 0 0 0 PRESSAVG: 164900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164900 0 0 0 0 0 0 0 0 0 ENERGY: 164900 226.3705 729.8785 290.3620 40.0604 -22984.2559 1756.7270 3.2650 0.0000 4404.3622 -15533.2304 317.4641 -15514.1788 -15513.7488 314.3674 PRESSURE: 164950 0 0 0 0 0 0 0 0 0 GPRESSURE: 164950 0 0 0 0 0 0 0 0 0 PRESSAVG: 164950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164950 0 0 0 0 0 0 0 0 0 ENERGY: 164950 218.7870 703.6853 306.1633 40.9021 -22862.2588 1682.7385 2.8542 0.0000 4373.2938 -15533.8344 315.2247 -15515.2707 -15513.8235 319.0657 PRESSURE: 165000 0 0 0 0 0 0 0 0 0 GPRESSURE: 165000 0 0 0 0 0 0 0 0 0 PRESSAVG: 165000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165000 0 0 0 0 0 0 0 0 0 TIMING: 165000 CPU: 23432.7, 0.14234/step Wall: 23458, 0.14232/step, 13.2436 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 165000 246.6874 708.3980 316.8808 37.2547 -22755.8727 1500.4594 6.3241 0.0000 4407.5860 -15532.2823 317.6965 -15513.2903 -15513.8336 314.3596 PRESSURE: 165050 0 0 0 0 0 0 0 0 0 GPRESSURE: 165050 0 0 0 0 0 0 0 0 0 PRESSAVG: 165050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165050 0 0 0 0 0 0 0 0 0 ENERGY: 165050 254.0036 725.2036 318.8254 41.5537 -22809.4919 1559.1518 4.5341 0.0000 4374.2066 -15532.0132 315.2905 -15512.8192 -15514.0456 315.9472 PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 235.0721 727.8975 301.9917 44.4813 -22896.2952 1705.8277 4.3619 0.0000 4343.4542 -15533.2087 313.0739 -15514.4753 -15513.8679 316.5259 PRESSURE: 165150 0 0 0 0 0 0 0 0 0 GPRESSURE: 165150 0 0 0 0 0 0 0 0 0 PRESSAVG: 165150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165150 0 0 0 0 0 0 0 0 0 ENERGY: 165150 225.4850 724.6905 308.7093 53.3179 -22826.7982 1549.6099 4.9272 0.0000 4426.9626 -15533.0957 319.0932 -15514.5269 -15513.7641 315.3534 PRESSURE: 165200 0 0 0 0 0 0 0 0 0 GPRESSURE: 165200 0 0 0 0 0 0 0 0 0 PRESSAVG: 165200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165200 0 0 0 0 0 0 0 0 0 ENERGY: 165200 243.5306 724.6992 305.2917 38.8785 -22686.9999 1545.2230 9.0312 0.0000 4287.6269 -15532.7188 309.0499 -15514.1141 -15513.3564 313.8101 PRESSURE: 165250 0 0 0 0 0 0 0 0 0 GPRESSURE: 165250 0 0 0 0 0 0 0 0 0 PRESSAVG: 165250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165250 0 0 0 0 0 0 0 0 0 ENERGY: 165250 221.7556 711.2989 309.5772 34.0367 -22827.0266 1636.9104 5.4811 0.0000 4374.4892 -15533.4775 315.3109 -15514.7771 -15513.9790 316.0303 PRESSURE: 165300 0 0 0 0 0 0 0 0 0 GPRESSURE: 165300 0 0 0 0 0 0 0 0 0 PRESSAVG: 165300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165300 0 0 0 0 0 0 0 0 0 ENERGY: 165300 230.9755 748.3933 304.9385 38.6854 -22796.1408 1613.6974 3.7111 0.0000 4323.4354 -15532.3042 311.6310 -15513.1847 -15513.8467 313.5713 PRESSURE: 165350 0 0 0 0 0 0 0 0 0 GPRESSURE: 165350 0 0 0 0 0 0 0 0 0 PRESSAVG: 165350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165350 0 0 0 0 0 0 0 0 0 ENERGY: 165350 232.3789 712.5279 293.2544 43.3006 -22605.4619 1486.9575 6.7001 0.0000 4298.5648 -15531.7778 309.8383 -15512.8566 -15513.3808 312.9927 PRESSURE: 165400 0 0 0 0 0 0 0 0 0 GPRESSURE: 165400 0 0 0 0 0 0 0 0 0 PRESSAVG: 165400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165400 0 0 0 0 0 0 0 0 0 ENERGY: 165400 253.9300 693.4899 312.5791 39.4457 -22877.9844 1661.5202 4.4453 0.0000 4378.4312 -15534.1429 315.5950 -15515.6746 -15514.1283 312.9610 PRESSURE: 165450 0 0 0 0 0 0 0 0 0 GPRESSURE: 165450 0 0 0 0 0 0 0 0 0 PRESSAVG: 165450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165450 0 0 0 0 0 0 0 0 0 ENERGY: 165450 234.6575 697.2989 305.2665 42.4913 -22811.2057 1586.2516 2.3354 0.0000 4409.4330 -15533.4715 317.8296 -15514.8991 -15513.7212 316.0939 PRESSURE: 165500 0 0 0 0 0 0 0 0 0 GPRESSURE: 165500 0 0 0 0 0 0 0 0 0 PRESSAVG: 165500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165500 0 0 0 0 0 0 0 0 0 TIMING: 165500 CPU: 23503.8, 0.142212/step Wall: 23529.1, 0.142193/step, 13.2121 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 165500 243.9999 753.2898 288.3123 51.7915 -22715.0304 1531.9762 4.8588 0.0000 4309.4087 -15531.3932 310.6199 -15512.2475 -15513.5424 312.0843 PRESSURE: 165550 0 0 0 0 0 0 0 0 0 GPRESSURE: 165550 0 0 0 0 0 0 0 0 0 PRESSAVG: 165550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165550 0 0 0 0 0 0 0 0 0 ENERGY: 165550 234.9353 727.6224 302.4968 33.0406 -22862.9556 1643.0063 2.2510 0.0000 4386.9268 -15532.6765 316.2074 -15513.7784 -15514.0138 313.3150 PRESSURE: 165600 0 0 0 0 0 0 0 0 0 GPRESSURE: 165600 0 0 0 0 0 0 0 0 0 PRESSAVG: 165600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165600 0 0 0 0 0 0 0 0 0 ENERGY: 165600 255.0666 709.9225 301.9887 38.9252 -22825.4665 1623.1732 4.0554 0.0000 4359.5135 -15532.8215 314.2315 -15513.8555 -15513.9099 315.2132 PRESSURE: 165650 0 0 0 0 0 0 0 0 0 GPRESSURE: 165650 0 0 0 0 0 0 0 0 0 PRESSAVG: 165650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165650 0 0 0 0 0 0 0 0 0 ENERGY: 165650 248.5136 700.1627 303.5871 56.5374 -22770.4226 1618.1885 6.6891 0.0000 4304.7308 -15532.0136 310.2828 -15512.7621 -15513.3942 313.6706 PRESSURE: 165700 0 0 0 0 0 0 0 0 0 GPRESSURE: 165700 0 0 0 0 0 0 0 0 0 PRESSAVG: 165700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165700 0 0 0 0 0 0 0 0 0 ENERGY: 165700 232.5818 734.1032 294.3423 44.2979 -22661.3814 1473.1973 3.6939 0.0000 4346.8594 -15532.3055 313.3194 -15513.3010 -15513.2137 312.8964 PRESSURE: 165750 0 0 0 0 0 0 0 0 0 GPRESSURE: 165750 0 0 0 0 0 0 0 0 0 PRESSAVG: 165750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165750 0 0 0 0 0 0 0 0 0 ENERGY: 165750 237.9189 702.2712 300.8606 44.8309 -22927.1967 1676.2985 6.0875 0.0000 4425.8442 -15533.0849 319.0125 -15514.0686 -15513.8005 314.1478 PRESSURE: 165800 0 0 0 0 0 0 0 0 0 GPRESSURE: 165800 0 0 0 0 0 0 0 0 0 PRESSAVG: 165800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165800 0 0 0 0 0 0 0 0 0 ENERGY: 165800 245.1730 703.7850 307.3338 42.9665 -22918.4106 1664.1357 4.6455 0.0000 4416.0717 -15534.2994 318.3082 -15515.6828 -15513.9878 318.2364 PRESSURE: 165850 0 0 0 0 0 0 0 0 0 GPRESSURE: 165850 0 0 0 0 0 0 0 0 0 PRESSAVG: 165850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165850 0 0 0 0 0 0 0 0 0 ENERGY: 165850 234.4566 719.2883 305.3257 37.1092 -22796.1433 1627.7675 7.5398 0.0000 4331.7262 -15532.9300 312.2286 -15514.3250 -15513.3095 314.7699 PRESSURE: 165900 0 0 0 0 0 0 0 0 0 GPRESSURE: 165900 0 0 0 0 0 0 0 0 0 PRESSAVG: 165900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165900 0 0 0 0 0 0 0 0 0 ENERGY: 165900 218.4084 717.5050 307.9261 44.3497 -22699.7611 1564.4834 2.4043 0.0000 4313.5244 -15531.1599 310.9166 -15511.9657 -15513.8879 310.9258 PRESSURE: 165950 0 0 0 0 0 0 0 0 0 GPRESSURE: 165950 0 0 0 0 0 0 0 0 0 PRESSAVG: 165950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165950 0 0 0 0 0 0 0 0 0 ENERGY: 165950 251.8956 740.4445 305.4624 47.3007 -22753.1655 1542.3322 2.6894 0.0000 4331.6407 -15531.4001 312.2224 -15512.3777 -15513.7483 314.0600 PRESSURE: 166000 0 0 0 0 0 0 0 0 0 GPRESSURE: 166000 0 0 0 0 0 0 0 0 0 PRESSAVG: 166000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166000 0 0 0 0 0 0 0 0 0 TIMING: 166000 CPU: 23575, 0.142382/step Wall: 23600.3, 0.142381/step, 13.2098 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 166000 269.5365 720.6552 305.2893 41.4296 -22723.9170 1564.5652 7.0061 0.0000 4283.0445 -15532.3907 308.7196 -15513.8782 -15513.7254 313.0501 PRESSURE: 166050 0 0 0 0 0 0 0 0 0 GPRESSURE: 166050 0 0 0 0 0 0 0 0 0 PRESSAVG: 166050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166050 0 0 0 0 0 0 0 0 0 ENERGY: 166050 235.8048 717.7499 314.4287 45.2395 -22873.5896 1654.7383 7.7203 0.0000 4364.6011 -15533.3072 314.5982 -15514.7227 -15514.0352 313.5865 PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 244.9929 730.8011 308.4261 46.1324 -22899.6932 1673.4195 6.6416 0.0000 4356.8271 -15532.4524 314.0378 -15513.8693 -15513.3210 315.2875 PRESSURE: 166150 0 0 0 0 0 0 0 0 0 GPRESSURE: 166150 0 0 0 0 0 0 0 0 0 PRESSAVG: 166150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166150 0 0 0 0 0 0 0 0 0 ENERGY: 166150 226.7346 713.3178 310.9665 45.8424 -22790.7114 1619.4430 5.5832 0.0000 4335.6583 -15533.1656 312.5120 -15514.7465 -15514.1360 313.4220 PRESSURE: 166200 0 0 0 0 0 0 0 0 0 GPRESSURE: 166200 0 0 0 0 0 0 0 0 0 PRESSAVG: 166200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166200 0 0 0 0 0 0 0 0 0 ENERGY: 166200 238.1213 692.9739 309.2069 46.9202 -22706.9668 1533.0406 6.3895 0.0000 4347.7303 -15532.5841 313.3821 -15514.1660 -15513.9548 312.3432 PRESSURE: 166250 0 0 0 0 0 0 0 0 0 GPRESSURE: 166250 0 0 0 0 0 0 0 0 0 PRESSAVG: 166250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166250 0 0 0 0 0 0 0 0 0 ENERGY: 166250 228.6755 694.8633 311.9104 43.4444 -22865.1217 1625.0565 1.6267 0.0000 4426.5063 -15533.0386 319.0603 -15514.4072 -15514.2476 315.1234 PRESSURE: 166300 0 0 0 0 0 0 0 0 0 GPRESSURE: 166300 0 0 0 0 0 0 0 0 0 PRESSAVG: 166300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166300 0 0 0 0 0 0 0 0 0 ENERGY: 166300 220.8962 715.4173 312.7777 44.6743 -22802.7656 1667.3805 5.5815 0.0000 4304.8100 -15531.2282 310.2885 -15512.3239 -15513.5869 314.0854 PRESSURE: 166350 0 0 0 0 0 0 0 0 0 GPRESSURE: 166350 0 0 0 0 0 0 0 0 0 PRESSAVG: 166350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166350 0 0 0 0 0 0 0 0 0 ENERGY: 166350 228.3016 711.1719 303.6400 40.4374 -22966.4519 1758.8701 4.0228 0.0000 4388.4551 -15531.5530 316.3176 -15512.5305 -15513.8124 315.6852 PRESSURE: 166400 0 0 0 0 0 0 0 0 0 GPRESSURE: 166400 0 0 0 0 0 0 0 0 0 PRESSAVG: 166400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166400 0 0 0 0 0 0 0 0 0 ENERGY: 166400 269.6354 715.7840 313.1535 41.1158 -22888.0317 1627.8257 3.6194 0.0000 4385.6376 -15531.2603 316.1145 -15512.3251 -15514.1164 317.7023 PRESSURE: 166450 0 0 0 0 0 0 0 0 0 GPRESSURE: 166450 0 0 0 0 0 0 0 0 0 PRESSAVG: 166450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166450 0 0 0 0 0 0 0 0 0 ENERGY: 166450 218.2961 708.6181 301.9210 42.5534 -22809.4665 1598.7855 1.9608 0.0000 4403.7977 -15533.5340 317.4234 -15515.5212 -15514.0773 315.1855 PRESSURE: 166500 0 0 0 0 0 0 0 0 0 GPRESSURE: 166500 0 0 0 0 0 0 0 0 0 PRESSAVG: 166500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166500 0 0 0 0 0 0 0 0 0 TIMING: 166500 CPU: 23646.5, 0.143106/step Wall: 23672.2, 0.14376/step, 13.3178 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 166500 245.3536 722.1505 316.6297 40.6556 -22930.4339 1656.9463 4.9025 0.0000 4412.0684 -15531.7273 318.0196 -15513.3207 -15513.4397 318.6412 PRESSURE: 166550 0 0 0 0 0 0 0 0 0 GPRESSURE: 166550 0 0 0 0 0 0 0 0 0 PRESSAVG: 166550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166550 0 0 0 0 0 0 0 0 0 ENERGY: 166550 224.2456 716.0782 294.1658 44.1744 -22701.3365 1492.7478 6.0496 0.0000 4390.8326 -15533.0426 316.4889 -15514.9763 -15513.8452 316.1249 PRESSURE: 166600 0 0 0 0 0 0 0 0 0 GPRESSURE: 166600 0 0 0 0 0 0 0 0 0 PRESSAVG: 166600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166600 0 0 0 0 0 0 0 0 0 ENERGY: 166600 228.8988 722.2805 304.4702 45.7075 -22780.0980 1537.9261 1.3044 0.0000 4406.3732 -15533.1373 317.6091 -15514.9240 -15513.9160 314.3575 PRESSURE: 166650 0 0 0 0 0 0 0 0 0 GPRESSURE: 166650 0 0 0 0 0 0 0 0 0 PRESSAVG: 166650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166650 0 0 0 0 0 0 0 0 0 ENERGY: 166650 249.0988 716.0688 299.5992 38.8141 -22749.5537 1504.2416 3.7151 0.0000 4406.0473 -15531.9687 317.5856 -15513.3016 -15514.0736 317.0630 PRESSURE: 166700 0 0 0 0 0 0 0 0 0 GPRESSURE: 166700 0 0 0 0 0 0 0 0 0 PRESSAVG: 166700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166700 0 0 0 0 0 0 0 0 0 ENERGY: 166700 264.9859 701.7214 301.2205 36.2692 -22740.0064 1534.2784 6.1180 0.0000 4362.4242 -15532.9888 314.4413 -15514.7323 -15513.9245 314.3734 PRESSURE: 166750 0 0 0 0 0 0 0 0 0 GPRESSURE: 166750 0 0 0 0 0 0 0 0 0 PRESSAVG: 166750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166750 0 0 0 0 0 0 0 0 0 ENERGY: 166750 243.8287 735.1036 294.5658 36.2905 -22657.8994 1465.2942 1.9657 0.0000 4348.7840 -15532.0669 313.4581 -15513.7155 -15513.8193 312.5638 PRESSURE: 166800 0 0 0 0 0 0 0 0 0 GPRESSURE: 166800 0 0 0 0 0 0 0 0 0 PRESSAVG: 166800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166800 0 0 0 0 0 0 0 0 0 ENERGY: 166800 214.0887 704.3558 297.8348 34.7574 -22822.7865 1566.3509 3.5995 0.0000 4467.2829 -15534.5165 321.9994 -15516.8477 -15514.2822 313.0720 PRESSURE: 166850 0 0 0 0 0 0 0 0 0 GPRESSURE: 166850 0 0 0 0 0 0 0 0 0 PRESSAVG: 166850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166850 0 0 0 0 0 0 0 0 0 ENERGY: 166850 229.9504 723.8636 295.9271 45.5527 -22755.3497 1571.2135 3.3297 0.0000 4353.9942 -15531.5186 313.8336 -15512.9337 -15513.7239 316.1177 PRESSURE: 166900 0 0 0 0 0 0 0 0 0 GPRESSURE: 166900 0 0 0 0 0 0 0 0 0 PRESSAVG: 166900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166900 0 0 0 0 0 0 0 0 0 ENERGY: 166900 245.1793 728.1610 301.6973 41.1114 -22967.1688 1774.3154 1.0677 0.0000 4345.3864 -15530.2504 313.2132 -15510.9279 -15513.9711 317.9185 PRESSURE: 166950 0 0 0 0 0 0 0 0 0 GPRESSURE: 166950 0 0 0 0 0 0 0 0 0 PRESSAVG: 166950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166950 0 0 0 0 0 0 0 0 0 ENERGY: 166950 236.4394 713.8463 304.2490 36.0859 -22808.5684 1617.9438 4.8604 0.0000 4361.5273 -15533.6164 314.3766 -15515.4229 -15514.1952 313.9079 PRESSURE: 167000 0 0 0 0 0 0 0 0 0 GPRESSURE: 167000 0 0 0 0 0 0 0 0 0 PRESSAVG: 167000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167000 0 0 0 0 0 0 0 0 0 TIMING: 167000 CPU: 23717.8, 0.142582/step Wall: 23743.5, 0.142567/step, 13.1874 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 167000 237.5864 711.9951 305.0339 41.8312 -22704.5063 1561.7193 3.4910 0.0000 4309.3064 -15533.5430 310.6126 -15515.2321 -15514.1454 312.6195 PRESSURE: 167050 0 0 0 0 0 0 0 0 0 GPRESSURE: 167050 0 0 0 0 0 0 0 0 0 PRESSAVG: 167050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167050 0 0 0 0 0 0 0 0 0 ENERGY: 167050 241.0653 749.0815 306.9345 47.6909 -22830.3148 1602.3118 1.3229 0.0000 4350.0486 -15531.8594 313.5492 -15512.9441 -15513.9940 313.1001 PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 249.5492 724.8326 299.6374 39.1961 -22870.6482 1633.6538 2.6718 0.0000 4389.4740 -15531.6333 316.3910 -15512.6279 -15513.9124 317.1050 PRESSURE: 167150 0 0 0 0 0 0 0 0 0 GPRESSURE: 167150 0 0 0 0 0 0 0 0 0 PRESSAVG: 167150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167150 0 0 0 0 0 0 0 0 0 ENERGY: 167150 223.2298 720.2096 307.2595 42.2468 -22824.6711 1581.1609 5.6526 0.0000 4411.9214 -15532.9905 318.0090 -15514.5294 -15513.8490 317.7896 PRESSURE: 167200 0 0 0 0 0 0 0 0 0 GPRESSURE: 167200 0 0 0 0 0 0 0 0 0 PRESSAVG: 167200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167200 0 0 0 0 0 0 0 0 0 ENERGY: 167200 227.0370 735.2660 310.7431 38.7678 -22783.5197 1526.6024 2.5100 0.0000 4410.1171 -15532.4762 317.8789 -15514.0315 -15513.9946 317.2635 PRESSURE: 167250 0 0 0 0 0 0 0 0 0 GPRESSURE: 167250 0 0 0 0 0 0 0 0 0 PRESSAVG: 167250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167250 0 0 0 0 0 0 0 0 0 ENERGY: 167250 242.2142 678.2257 307.5574 40.5832 -22698.7031 1572.4106 7.4471 0.0000 4317.2715 -15532.9933 311.1867 -15514.7678 -15513.8281 312.4667 PRESSURE: 167300 0 0 0 0 0 0 0 0 0 GPRESSURE: 167300 0 0 0 0 0 0 0 0 0 PRESSAVG: 167300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167300 0 0 0 0 0 0 0 0 0 ENERGY: 167300 239.3628 753.4156 310.5230 42.6705 -22828.4862 1574.0114 4.0941 0.0000 4373.1629 -15531.2459 315.2153 -15512.3451 -15514.1120 313.5458 PRESSURE: 167350 0 0 0 0 0 0 0 0 0 GPRESSURE: 167350 0 0 0 0 0 0 0 0 0 PRESSAVG: 167350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167350 0 0 0 0 0 0 0 0 0 ENERGY: 167350 253.7809 719.0630 299.2248 39.2536 -22888.4536 1630.7612 4.0153 0.0000 4409.7312 -15532.6236 317.8511 -15514.1353 -15514.2524 316.1438 PRESSURE: 167400 0 0 0 0 0 0 0 0 0 GPRESSURE: 167400 0 0 0 0 0 0 0 0 0 PRESSAVG: 167400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167400 0 0 0 0 0 0 0 0 0 ENERGY: 167400 244.9152 715.4118 303.2685 47.7280 -22871.9865 1591.1369 1.4549 0.0000 4434.5606 -15533.5105 319.6408 -15515.1343 -15514.1236 315.9754 PRESSURE: 167450 0 0 0 0 0 0 0 0 0 GPRESSURE: 167450 0 0 0 0 0 0 0 0 0 PRESSAVG: 167450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167450 0 0 0 0 0 0 0 0 0 ENERGY: 167450 229.9443 732.6293 305.3754 44.5404 -22871.0849 1608.1404 5.2959 0.0000 4412.6544 -15532.5048 318.0618 -15513.9228 -15513.6527 316.0660 PRESSURE: 167500 0 0 0 0 0 0 0 0 0 GPRESSURE: 167500 0 0 0 0 0 0 0 0 0 PRESSAVG: 167500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167500 0 0 0 0 0 0 0 0 0 TIMING: 167500 CPU: 23789, 0.142358/step Wall: 23814.7, 0.142355/step, 13.1481 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 167500 225.0319 707.3022 295.9523 40.7037 -22781.8056 1584.5942 2.7814 0.0000 4392.5846 -15532.8553 316.6152 -15514.7869 -15513.5985 316.3101 PRESSURE: 167550 0 0 0 0 0 0 0 0 0 GPRESSURE: 167550 0 0 0 0 0 0 0 0 0 PRESSAVG: 167550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167550 0 0 0 0 0 0 0 0 0 ENERGY: 167550 226.0184 687.3082 305.4405 50.3082 -22848.6102 1694.2998 2.3667 0.0000 4350.9239 -15531.9445 313.6123 -15513.4198 -15513.9713 316.5678 PRESSURE: 167600 0 0 0 0 0 0 0 0 0 GPRESSURE: 167600 0 0 0 0 0 0 0 0 0 PRESSAVG: 167600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167600 0 0 0 0 0 0 0 0 0 ENERGY: 167600 229.0733 726.6091 320.8144 41.1481 -22859.6710 1672.7031 6.0842 0.0000 4330.6167 -15532.6221 312.1486 -15514.3634 -15513.8003 314.6614 PRESSURE: 167650 0 0 0 0 0 0 0 0 0 GPRESSURE: 167650 0 0 0 0 0 0 0 0 0 PRESSAVG: 167650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167650 0 0 0 0 0 0 0 0 0 ENERGY: 167650 247.9617 701.3008 305.3040 40.8661 -22844.5082 1650.3328 5.0615 0.0000 4360.3794 -15533.3019 314.2939 -15514.9956 -15514.2738 315.3477 PRESSURE: 167700 0 0 0 0 0 0 0 0 0 GPRESSURE: 167700 0 0 0 0 0 0 0 0 0 PRESSAVG: 167700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167700 0 0 0 0 0 0 0 0 0 ENERGY: 167700 230.2503 709.8134 308.1606 37.2244 -22729.3380 1524.5170 5.9353 0.0000 4382.0646 -15531.3724 315.8569 -15512.7475 -15513.7289 315.4780 PRESSURE: 167750 0 0 0 0 0 0 0 0 0 GPRESSURE: 167750 0 0 0 0 0 0 0 0 0 PRESSAVG: 167750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167750 0 0 0 0 0 0 0 0 0 ENERGY: 167750 222.1785 736.3597 328.6612 43.6278 -22854.2104 1588.3372 3.9104 0.0000 4398.9175 -15532.2181 317.0717 -15513.9029 -15514.0609 313.9396 PRESSURE: 167800 0 0 0 0 0 0 0 0 0 GPRESSURE: 167800 0 0 0 0 0 0 0 0 0 PRESSAVG: 167800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167800 0 0 0 0 0 0 0 0 0 ENERGY: 167800 229.7316 703.9593 312.0321 37.6184 -22803.8307 1647.8827 3.9089 0.0000 4336.1025 -15532.5953 312.5440 -15514.2886 -15514.2093 314.8575 PRESSURE: 167850 0 0 0 0 0 0 0 0 0 GPRESSURE: 167850 0 0 0 0 0 0 0 0 0 PRESSAVG: 167850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167850 0 0 0 0 0 0 0 0 0 ENERGY: 167850 249.8760 704.0322 297.1625 41.5076 -22722.7696 1530.3157 6.6808 0.0000 4361.5295 -15531.6652 314.3768 -15513.2356 -15513.8663 312.5146 PRESSURE: 167900 0 0 0 0 0 0 0 0 0 GPRESSURE: 167900 0 0 0 0 0 0 0 0 0 PRESSAVG: 167900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167900 0 0 0 0 0 0 0 0 0 ENERGY: 167900 245.8229 707.7358 313.7942 40.9924 -22857.1866 1672.1207 3.7738 0.0000 4341.0779 -15531.8688 312.9026 -15513.1915 -15514.2506 314.5253 PRESSURE: 167950 0 0 0 0 0 0 0 0 0 GPRESSURE: 167950 0 0 0 0 0 0 0 0 0 PRESSAVG: 167950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167950 0 0 0 0 0 0 0 0 0 ENERGY: 167950 228.3046 707.6379 315.5830 41.9615 -22895.1447 1679.9996 4.7067 0.0000 4384.0868 -15532.8646 316.0027 -15514.5545 -15513.8652 315.2689 PRESSURE: 168000 0 0 0 0 0 0 0 0 0 GPRESSURE: 168000 0 0 0 0 0 0 0 0 0 PRESSAVG: 168000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168000 0 0 0 0 0 0 0 0 0 TIMING: 168000 CPU: 23860.1, 0.14229/step Wall: 23885.8, 0.142269/step, 13.1204 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 168000 224.7686 734.2009 287.7151 42.0567 -22744.4896 1558.7509 6.2400 0.0000 4359.3295 -15531.4279 314.2182 -15512.9171 -15513.6218 315.4794 PRESSURE: 168050 0 0 0 0 0 0 0 0 0 GPRESSURE: 168050 0 0 0 0 0 0 0 0 0 PRESSAVG: 168050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168050 0 0 0 0 0 0 0 0 0 ENERGY: 168050 260.6207 706.2324 306.0197 38.3011 -22678.0514 1551.9125 2.7499 0.0000 4281.6957 -15530.5195 308.6224 -15511.7378 -15513.7913 312.8818 PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 262.2382 731.7589 316.9165 41.3609 -22731.1275 1526.1141 4.1745 0.0000 4318.8968 -15529.6677 311.3038 -15510.4398 -15513.7383 313.6412 PRESSURE: 168150 0 0 0 0 0 0 0 0 0 GPRESSURE: 168150 0 0 0 0 0 0 0 0 0 PRESSAVG: 168150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168150 0 0 0 0 0 0 0 0 0 ENERGY: 168150 244.9056 708.4746 308.6514 39.8912 -22748.8228 1585.7499 3.5608 0.0000 4325.7003 -15531.8890 311.7942 -15513.2361 -15514.0249 314.8405 PRESSURE: 168200 0 0 0 0 0 0 0 0 0 GPRESSURE: 168200 0 0 0 0 0 0 0 0 0 PRESSAVG: 168200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168200 0 0 0 0 0 0 0 0 0 ENERGY: 168200 224.3264 738.2110 307.1051 45.2724 -22879.7743 1616.0576 0.9650 0.0000 4414.4782 -15533.3585 318.1933 -15515.0399 -15513.9836 314.9243 PRESSURE: 168250 0 0 0 0 0 0 0 0 0 GPRESSURE: 168250 0 0 0 0 0 0 0 0 0 PRESSAVG: 168250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168250 0 0 0 0 0 0 0 0 0 ENERGY: 168250 237.2288 728.1074 320.7930 48.1821 -22879.6673 1615.1392 0.8852 0.0000 4397.1156 -15532.2160 316.9418 -15513.5514 -15514.2876 312.9247 PRESSURE: 168300 0 0 0 0 0 0 0 0 0 GPRESSURE: 168300 0 0 0 0 0 0 0 0 0 PRESSAVG: 168300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168300 0 0 0 0 0 0 0 0 0 ENERGY: 168300 239.2623 710.6272 329.3605 44.5746 -22712.7108 1541.9729 0.7676 0.0000 4313.1180 -15533.0277 310.8873 -15514.8823 -15513.6525 312.9958 PRESSURE: 168350 0 0 0 0 0 0 0 0 0 GPRESSURE: 168350 0 0 0 0 0 0 0 0 0 PRESSAVG: 168350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168350 0 0 0 0 0 0 0 0 0 ENERGY: 168350 245.5865 720.2175 310.6637 41.7621 -22724.9293 1571.3689 3.2469 0.0000 4300.2630 -15531.8206 309.9607 -15513.4427 -15513.7941 310.7530 PRESSURE: 168400 0 0 0 0 0 0 0 0 0 GPRESSURE: 168400 0 0 0 0 0 0 0 0 0 PRESSAVG: 168400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168400 0 0 0 0 0 0 0 0 0 ENERGY: 168400 238.4274 727.6489 307.2854 35.7015 -22760.8766 1618.8349 4.3580 0.0000 4296.4150 -15532.2056 309.6834 -15513.9212 -15514.2427 312.0633 PRESSURE: 168450 0 0 0 0 0 0 0 0 0 GPRESSURE: 168450 0 0 0 0 0 0 0 0 0 PRESSAVG: 168450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168450 0 0 0 0 0 0 0 0 0 ENERGY: 168450 233.7358 727.3021 308.3855 42.1584 -22873.8245 1713.6702 3.0364 0.0000 4312.9200 -15532.6161 310.8730 -15514.1491 -15514.1749 311.9420 PRESSURE: 168500 0 0 0 0 0 0 0 0 0 GPRESSURE: 168500 0 0 0 0 0 0 0 0 0 PRESSAVG: 168500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168500 0 0 0 0 0 0 0 0 0 TIMING: 168500 CPU: 23931.3, 0.142388/step Wall: 23957.3, 0.143029/step, 13.1706 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 168500 227.5448 711.8509 321.2216 40.0010 -22842.3585 1620.7573 3.1958 0.0000 4383.9677 -15533.8195 315.9941 -15515.6672 -15514.4409 314.0971 PRESSURE: 168550 0 0 0 0 0 0 0 0 0 GPRESSURE: 168550 0 0 0 0 0 0 0 0 0 PRESSAVG: 168550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168550 0 0 0 0 0 0 0 0 0 ENERGY: 168550 239.4894 754.7181 310.8640 45.1168 -22811.1693 1529.5386 4.1683 0.0000 4394.4239 -15532.8502 316.7478 -15514.5882 -15513.5849 315.8630 PRESSURE: 168600 0 0 0 0 0 0 0 0 0 GPRESSURE: 168600 0 0 0 0 0 0 0 0 0 PRESSAVG: 168600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168600 0 0 0 0 0 0 0 0 0 ENERGY: 168600 238.5863 724.0134 310.0579 51.9458 -22756.4206 1574.4209 6.6382 0.0000 4320.0020 -15530.7561 311.3835 -15512.0731 -15513.7407 314.6750 PRESSURE: 168650 0 0 0 0 0 0 0 0 0 GPRESSURE: 168650 0 0 0 0 0 0 0 0 0 PRESSAVG: 168650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168650 0 0 0 0 0 0 0 0 0 ENERGY: 168650 238.3622 716.8541 318.7368 48.7567 -22752.3842 1572.3097 7.2004 0.0000 4318.2912 -15531.8732 311.2602 -15513.3535 -15514.1020 315.4496 PRESSURE: 168700 0 0 0 0 0 0 0 0 0 GPRESSURE: 168700 0 0 0 0 0 0 0 0 0 PRESSAVG: 168700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168700 0 0 0 0 0 0 0 0 0 ENERGY: 168700 226.7073 697.5460 318.9384 40.8372 -22888.4039 1685.3218 2.6455 0.0000 4382.6769 -15533.7309 315.9011 -15515.4859 -15513.9581 315.4008 PRESSURE: 168750 0 0 0 0 0 0 0 0 0 GPRESSURE: 168750 0 0 0 0 0 0 0 0 0 PRESSAVG: 168750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168750 0 0 0 0 0 0 0 0 0 ENERGY: 168750 247.4152 704.7389 306.6613 46.1075 -22709.7584 1551.8750 4.5545 0.0000 4317.9388 -15530.4671 311.2348 -15511.4357 -15513.5151 315.4416 PRESSURE: 168800 0 0 0 0 0 0 0 0 0 GPRESSURE: 168800 0 0 0 0 0 0 0 0 0 PRESSAVG: 168800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168800 0 0 0 0 0 0 0 0 0 ENERGY: 168800 245.7801 714.7657 304.9078 43.6449 -22635.4324 1533.3107 5.4808 0.0000 4255.8294 -15531.7132 306.7580 -15513.1362 -15513.8432 313.1917 PRESSURE: 168850 0 0 0 0 0 0 0 0 0 GPRESSURE: 168850 0 0 0 0 0 0 0 0 0 PRESSAVG: 168850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168850 0 0 0 0 0 0 0 0 0 ENERGY: 168850 221.0325 715.1474 314.0659 44.8795 -22768.4652 1580.7103 2.4761 0.0000 4356.1598 -15533.9937 313.9897 -15515.8643 -15514.4259 311.2645 PRESSURE: 168900 0 0 0 0 0 0 0 0 0 GPRESSURE: 168900 0 0 0 0 0 0 0 0 0 PRESSAVG: 168900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168900 0 0 0 0 0 0 0 0 0 ENERGY: 168900 225.2552 673.5695 307.9313 40.6928 -22735.0138 1579.5313 3.1814 0.0000 4371.4501 -15533.4023 315.0918 -15515.0269 -15514.3699 311.6028 PRESSURE: 168950 0 0 0 0 0 0 0 0 0 GPRESSURE: 168950 0 0 0 0 0 0 0 0 0 PRESSAVG: 168950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168950 0 0 0 0 0 0 0 0 0 ENERGY: 168950 249.8467 670.4781 306.7323 31.5182 -22694.3081 1536.9755 1.7829 0.0000 4363.1001 -15533.8743 314.4900 -15515.6307 -15513.9784 314.3558 PRESSURE: 169000 0 0 0 0 0 0 0 0 0 GPRESSURE: 169000 0 0 0 0 0 0 0 0 0 PRESSAVG: 169000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169000 0 0 0 0 0 0 0 0 0 TIMING: 169000 CPU: 24002.3, 0.141938/step Wall: 24028.3, 0.141921/step, 13.0489 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 169000 253.5053 715.7489 323.3342 40.7415 -22702.8354 1581.8335 5.1009 0.0000 4250.8338 -15531.7374 306.3979 -15513.1295 -15513.3696 312.2561 PRESSURE: 169050 0 0 0 0 0 0 0 0 0 GPRESSURE: 169050 0 0 0 0 0 0 0 0 0 PRESSAVG: 169050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169050 0 0 0 0 0 0 0 0 0 ENERGY: 169050 240.7007 706.2799 299.2477 36.7768 -22652.3692 1510.1836 2.5064 0.0000 4323.7751 -15532.8990 311.6555 -15514.6372 -15514.2430 312.4955 PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 223.5708 722.9658 315.8176 33.9300 -22769.8833 1553.7227 4.2844 0.0000 4382.4048 -15533.1873 315.8815 -15514.7715 -15513.9368 313.8251 PRESSURE: 169150 0 0 0 0 0 0 0 0 0 GPRESSURE: 169150 0 0 0 0 0 0 0 0 0 PRESSAVG: 169150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169150 0 0 0 0 0 0 0 0 0 ENERGY: 169150 251.0881 701.4222 304.2815 46.1332 -22740.5698 1506.0528 2.4995 0.0000 4396.5052 -15532.5873 316.8978 -15514.0667 -15513.9979 313.8527 PRESSURE: 169200 0 0 0 0 0 0 0 0 0 GPRESSURE: 169200 0 0 0 0 0 0 0 0 0 PRESSAVG: 169200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169200 0 0 0 0 0 0 0 0 0 ENERGY: 169200 234.3010 728.8243 320.0403 53.2512 -22727.5335 1525.4746 4.1622 0.0000 4331.3726 -15530.1073 312.2031 -15510.8345 -15513.5213 312.3173 PRESSURE: 169250 0 0 0 0 0 0 0 0 0 GPRESSURE: 169250 0 0 0 0 0 0 0 0 0 PRESSAVG: 169250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169250 0 0 0 0 0 0 0 0 0 ENERGY: 169250 239.3656 704.6152 313.2349 41.8888 -22827.9978 1622.9118 2.8163 0.0000 4370.0674 -15533.0978 314.9922 -15514.5997 -15514.2615 314.3196 PRESSURE: 169300 0 0 0 0 0 0 0 0 0 GPRESSURE: 169300 0 0 0 0 0 0 0 0 0 PRESSAVG: 169300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169300 0 0 0 0 0 0 0 0 0 ENERGY: 169300 254.3987 737.0110 300.4214 43.2121 -22911.7921 1652.6548 2.5898 0.0000 4388.5732 -15532.9312 316.3261 -15514.2561 -15513.9825 317.1378 PRESSURE: 169350 0 0 0 0 0 0 0 0 0 GPRESSURE: 169350 0 0 0 0 0 0 0 0 0 PRESSAVG: 169350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169350 0 0 0 0 0 0 0 0 0 ENERGY: 169350 237.3662 712.7640 308.3210 38.4435 -22788.6168 1578.5222 2.8762 0.0000 4376.3801 -15533.9436 315.4472 -15515.8241 -15514.2033 312.6311 PRESSURE: 169400 0 0 0 0 0 0 0 0 0 GPRESSURE: 169400 0 0 0 0 0 0 0 0 0 PRESSAVG: 169400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169400 0 0 0 0 0 0 0 0 0 ENERGY: 169400 249.0991 698.9380 312.3343 32.8106 -22862.0093 1708.7557 4.3684 0.0000 4323.1336 -15532.5697 311.6092 -15513.9504 -15513.8629 313.7093 PRESSURE: 169450 0 0 0 0 0 0 0 0 0 GPRESSURE: 169450 0 0 0 0 0 0 0 0 0 PRESSAVG: 169450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169450 0 0 0 0 0 0 0 0 0 ENERGY: 169450 237.9629 716.5680 329.0877 39.1279 -22879.1206 1708.7852 6.3016 0.0000 4308.7032 -15532.5841 310.5691 -15514.1362 -15513.6190 313.2639 PRESSURE: 169500 0 0 0 0 0 0 0 0 0 GPRESSURE: 169500 0 0 0 0 0 0 0 0 0 PRESSAVG: 169500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169500 0 0 0 0 0 0 0 0 0 TIMING: 169500 CPU: 24073.2, 0.141746/step Wall: 24099.1, 0.141725/step, 13.0112 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 169500 238.2214 729.9370 301.4164 50.0673 -22855.0659 1620.5712 3.4487 0.0000 4379.1348 -15532.2692 315.6458 -15513.6065 -15514.2020 313.8042 PRESSURE: 169550 0 0 0 0 0 0 0 0 0 GPRESSURE: 169550 0 0 0 0 0 0 0 0 0 PRESSAVG: 169550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169550 0 0 0 0 0 0 0 0 0 ENERGY: 169550 235.2775 738.1802 311.2569 39.2047 -22777.6441 1620.6402 1.9508 0.0000 4299.5924 -15531.5414 309.9124 -15512.7099 -15513.9002 313.7943 PRESSURE: 169600 0 0 0 0 0 0 0 0 0 GPRESSURE: 169600 0 0 0 0 0 0 0 0 0 PRESSAVG: 169600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169600 0 0 0 0 0 0 0 0 0 ENERGY: 169600 238.1942 730.7443 309.6523 44.6878 -22754.9974 1596.4569 3.5282 0.0000 4299.5071 -15532.2266 309.9062 -15513.5661 -15514.2834 312.9633 PRESSURE: 169650 0 0 0 0 0 0 0 0 0 GPRESSURE: 169650 0 0 0 0 0 0 0 0 0 PRESSAVG: 169650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169650 0 0 0 0 0 0 0 0 0 ENERGY: 169650 225.2021 697.7657 306.8124 37.2888 -22845.0982 1667.3132 4.5257 0.0000 4372.2893 -15533.9011 315.1523 -15515.6155 -15514.2973 313.5900 PRESSURE: 169700 0 0 0 0 0 0 0 0 0 GPRESSURE: 169700 0 0 0 0 0 0 0 0 0 PRESSAVG: 169700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169700 0 0 0 0 0 0 0 0 0 ENERGY: 169700 260.9075 720.2428 315.5636 45.2701 -22753.1153 1565.7983 2.2370 0.0000 4312.4190 -15530.6769 310.8369 -15511.6192 -15513.6543 313.9505 PRESSURE: 169750 0 0 0 0 0 0 0 0 0 GPRESSURE: 169750 0 0 0 0 0 0 0 0 0 PRESSAVG: 169750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169750 0 0 0 0 0 0 0 0 0 ENERGY: 169750 255.7910 698.9252 318.5972 41.2263 -22790.4536 1622.1859 3.0468 0.0000 4319.0667 -15531.6144 311.3161 -15512.6925 -15514.2017 313.0186 PRESSURE: 169800 0 0 0 0 0 0 0 0 0 GPRESSURE: 169800 0 0 0 0 0 0 0 0 0 PRESSAVG: 169800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169800 0 0 0 0 0 0 0 0 0 ENERGY: 169800 260.2184 696.8497 306.7080 40.0449 -22827.8047 1615.3154 3.7063 0.0000 4372.4257 -15532.5361 315.1622 -15513.7731 -15514.5261 314.3409 PRESSURE: 169850 0 0 0 0 0 0 0 0 0 GPRESSURE: 169850 0 0 0 0 0 0 0 0 0 PRESSAVG: 169850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169850 0 0 0 0 0 0 0 0 0 ENERGY: 169850 247.3195 729.0775 303.1551 39.9569 -22812.8381 1599.5542 2.1817 0.0000 4358.7818 -15532.8114 314.1787 -15514.1872 -15514.0305 314.6351 PRESSURE: 169900 0 0 0 0 0 0 0 0 0 GPRESSURE: 169900 0 0 0 0 0 0 0 0 0 PRESSAVG: 169900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169900 0 0 0 0 0 0 0 0 0 ENERGY: 169900 258.5954 692.8433 308.8806 38.4413 -22866.8639 1606.7852 4.9582 0.0000 4423.6983 -15532.6616 318.8579 -15514.0637 -15514.1831 315.8449 PRESSURE: 169950 0 0 0 0 0 0 0 0 0 GPRESSURE: 169950 0 0 0 0 0 0 0 0 0 PRESSAVG: 169950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169950 0 0 0 0 0 0 0 0 0 ENERGY: 169950 226.7734 719.8930 299.0643 37.8853 -22762.5280 1565.2341 8.0601 0.0000 4372.4452 -15533.1727 315.1636 -15514.7483 -15514.0111 316.0262 PRESSURE: 170000 0 0 0 0 0 0 0 0 0 GPRESSURE: 170000 0 0 0 0 0 0 0 0 0 PRESSAVG: 170000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170000 0 0 0 0 0 0 0 0 0 TIMING: 170000 CPU: 24144.3, 0.142224/step Wall: 24170.2, 0.142205/step, 13.0355 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 170000 245.5663 721.6824 302.6390 42.9695 -22901.5481 1618.2652 3.7031 0.0000 4431.7393 -15534.9832 319.4375 -15517.2409 -15514.4084 314.6385 PRESSURE: 170050 0 0 0 0 0 0 0 0 0 GPRESSURE: 170050 0 0 0 0 0 0 0 0 0 PRESSAVG: 170050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170050 0 0 0 0 0 0 0 0 0 ENERGY: 170050 251.2601 714.7980 293.9076 45.3303 -22712.4935 1538.3502 5.7632 0.0000 4330.1411 -15532.9429 312.1143 -15514.8143 -15513.8562 314.1325 PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 257.4049 743.5025 310.1779 43.3936 -22849.1477 1653.3378 8.8534 0.0000 4301.3376 -15531.1400 310.0382 -15512.3595 -15513.6176 313.9871 PRESSURE: 170150 0 0 0 0 0 0 0 0 0 GPRESSURE: 170150 0 0 0 0 0 0 0 0 0 PRESSAVG: 170150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170150 0 0 0 0 0 0 0 0 0 ENERGY: 170150 252.8587 747.5589 291.2013 41.8172 -22734.4301 1482.0127 5.8496 0.0000 4381.1134 -15532.0182 315.7884 -15513.3087 -15514.1196 314.5249 PRESSURE: 170200 0 0 0 0 0 0 0 0 0 GPRESSURE: 170200 0 0 0 0 0 0 0 0 0 PRESSAVG: 170200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170200 0 0 0 0 0 0 0 0 0 ENERGY: 170200 231.5067 725.5907 299.3640 42.2846 -22890.8750 1668.4337 4.7470 0.0000 4386.2520 -15532.6963 316.1588 -15514.2632 -15513.9948 315.1528 PRESSURE: 170250 0 0 0 0 0 0 0 0 0 GPRESSURE: 170250 0 0 0 0 0 0 0 0 0 PRESSAVG: 170250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170250 0 0 0 0 0 0 0 0 0 ENERGY: 170250 240.9897 719.5008 309.0319 41.6417 -22837.3587 1659.9312 2.6256 0.0000 4332.0348 -15531.6030 312.2508 -15512.9653 -15513.7957 314.1217 PRESSURE: 170300 0 0 0 0 0 0 0 0 0 GPRESSURE: 170300 0 0 0 0 0 0 0 0 0 PRESSAVG: 170300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170300 0 0 0 0 0 0 0 0 0 ENERGY: 170300 218.7731 703.7473 303.4856 40.8285 -22776.9882 1660.2845 2.1308 0.0000 4314.8507 -15532.8877 311.0122 -15514.6340 -15514.3588 311.8978 PRESSURE: 170350 0 0 0 0 0 0 0 0 0 GPRESSURE: 170350 0 0 0 0 0 0 0 0 0 PRESSAVG: 170350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170350 0 0 0 0 0 0 0 0 0 ENERGY: 170350 248.7335 747.6384 290.9038 43.4504 -22762.1583 1560.3613 5.3122 0.0000 4334.3157 -15531.4430 312.4152 -15512.9608 -15513.6549 311.7606 PRESSURE: 170400 0 0 0 0 0 0 0 0 0 GPRESSURE: 170400 0 0 0 0 0 0 0 0 0 PRESSAVG: 170400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170400 0 0 0 0 0 0 0 0 0 ENERGY: 170400 237.5291 718.5092 302.2369 49.4271 -22827.7244 1623.0623 0.9948 0.0000 4363.5586 -15532.4064 314.5230 -15513.7928 -15514.7639 312.2212 PRESSURE: 170450 0 0 0 0 0 0 0 0 0 GPRESSURE: 170450 0 0 0 0 0 0 0 0 0 PRESSAVG: 170450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170450 0 0 0 0 0 0 0 0 0 ENERGY: 170450 240.7141 662.0540 295.8845 49.5339 -22845.1687 1628.9043 3.4898 0.0000 4431.2178 -15533.3704 319.3999 -15515.3266 -15514.0608 315.7339 PRESSURE: 170500 0 0 0 0 0 0 0 0 0 GPRESSURE: 170500 0 0 0 0 0 0 0 0 0 PRESSAVG: 170500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170500 0 0 0 0 0 0 0 0 0 TIMING: 170500 CPU: 24215.2, 0.1418/step Wall: 24241.5, 0.142448/step, 13.038 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 170500 252.8888 745.8608 283.9311 40.6653 -22639.5445 1484.0915 4.9975 0.0000 4296.3882 -15530.7213 309.6814 -15511.8448 -15513.7809 314.9223 PRESSURE: 170550 0 0 0 0 0 0 0 0 0 GPRESSURE: 170550 0 0 0 0 0 0 0 0 0 PRESSAVG: 170550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170550 0 0 0 0 0 0 0 0 0 ENERGY: 170550 236.7150 734.3553 298.6115 38.8017 -22783.5839 1575.4503 6.8873 0.0000 4359.8891 -15532.8739 314.2585 -15514.5334 -15514.0500 311.8727 PRESSURE: 170600 0 0 0 0 0 0 0 0 0 GPRESSURE: 170600 0 0 0 0 0 0 0 0 0 PRESSAVG: 170600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170600 0 0 0 0 0 0 0 0 0 ENERGY: 170600 251.3321 724.6810 307.2340 37.4546 -22757.9420 1511.5275 3.6691 0.0000 4389.6928 -15532.3509 316.4068 -15513.7752 -15514.2587 314.3834 PRESSURE: 170650 0 0 0 0 0 0 0 0 0 GPRESSURE: 170650 0 0 0 0 0 0 0 0 0 PRESSAVG: 170650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170650 0 0 0 0 0 0 0 0 0 ENERGY: 170650 243.8496 700.1398 304.8888 43.3695 -22852.0778 1622.4945 8.3865 0.0000 4395.8359 -15533.1132 316.8496 -15514.8625 -15514.1560 313.8593 PRESSURE: 170700 0 0 0 0 0 0 0 0 0 GPRESSURE: 170700 0 0 0 0 0 0 0 0 0 PRESSAVG: 170700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170700 0 0 0 0 0 0 0 0 0 ENERGY: 170700 269.3818 680.3026 293.6207 50.7082 -22807.6007 1557.3032 5.9165 0.0000 4417.2331 -15533.1347 318.3919 -15514.8146 -15514.1632 317.4412 PRESSURE: 170750 0 0 0 0 0 0 0 0 0 GPRESSURE: 170750 0 0 0 0 0 0 0 0 0 PRESSAVG: 170750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170750 0 0 0 0 0 0 0 0 0 ENERGY: 170750 233.1127 683.9490 327.6810 38.6624 -22768.4205 1561.2299 3.2218 0.0000 4388.0298 -15532.5339 316.2869 -15514.0471 -15514.1500 315.9354 PRESSURE: 170800 0 0 0 0 0 0 0 0 0 GPRESSURE: 170800 0 0 0 0 0 0 0 0 0 PRESSAVG: 170800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170800 0 0 0 0 0 0 0 0 0 ENERGY: 170800 254.6105 709.2995 315.5502 45.9225 -22830.5152 1601.9714 2.2562 0.0000 4367.8878 -15533.0172 314.8351 -15514.6928 -15513.9986 314.1522 PRESSURE: 170850 0 0 0 0 0 0 0 0 0 GPRESSURE: 170850 0 0 0 0 0 0 0 0 0 PRESSAVG: 170850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170850 0 0 0 0 0 0 0 0 0 ENERGY: 170850 228.6264 747.0091 305.1556 43.2734 -22814.2960 1599.1906 7.7435 0.0000 4351.8299 -15531.4674 313.6776 -15512.7198 -15514.1507 314.7440 PRESSURE: 170900 0 0 0 0 0 0 0 0 0 GPRESSURE: 170900 0 0 0 0 0 0 0 0 0 PRESSAVG: 170900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170900 0 0 0 0 0 0 0 0 0 ENERGY: 170900 258.8659 710.4758 297.8059 42.7434 -22785.5250 1598.9823 4.6614 0.0000 4340.8096 -15531.1809 312.8833 -15512.4803 -15513.8164 314.3755 PRESSURE: 170950 0 0 0 0 0 0 0 0 0 GPRESSURE: 170950 0 0 0 0 0 0 0 0 0 PRESSAVG: 170950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170950 0 0 0 0 0 0 0 0 0 ENERGY: 170950 246.1680 716.7693 328.4973 38.4103 -22788.4945 1558.4962 5.2014 0.0000 4362.6924 -15532.2597 314.4606 -15513.8774 -15514.2264 315.0507 PRESSURE: 171000 0 0 0 0 0 0 0 0 0 GPRESSURE: 171000 0 0 0 0 0 0 0 0 0 PRESSAVG: 171000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171000 0 0 0 0 0 0 0 0 0 TIMING: 171000 CPU: 24286.1, 0.141742/step Wall: 24312.3, 0.141722/step, 12.9518 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 171000 230.4511 687.8997 313.8030 46.8414 -22804.7026 1616.1784 6.4910 0.0000 4370.1019 -15532.9360 314.9947 -15514.8490 -15514.0047 314.0188 PRESSURE: 171050 0 0 0 0 0 0 0 0 0 GPRESSURE: 171050 0 0 0 0 0 0 0 0 0 PRESSAVG: 171050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171050 0 0 0 0 0 0 0 0 0 ENERGY: 171050 237.7606 702.3464 319.1309 49.1905 -22862.5141 1633.8769 5.2740 0.0000 4382.8067 -15532.1282 315.9104 -15513.4771 -15514.4251 315.3164 PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 244.8716 704.5586 308.1347 36.1981 -22961.2828 1792.7854 1.5653 0.0000 4340.0304 -15533.1386 312.8271 -15515.0342 -15514.1579 314.8716 PRESSURE: 171150 0 0 0 0 0 0 0 0 0 GPRESSURE: 171150 0 0 0 0 0 0 0 0 0 PRESSAVG: 171150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171150 0 0 0 0 0 0 0 0 0 ENERGY: 171150 236.1026 729.6903 308.5787 39.6251 -22830.0681 1630.2627 4.5054 0.0000 4349.4964 -15531.8068 313.5094 -15513.1981 -15514.0572 315.1986 PRESSURE: 171200 0 0 0 0 0 0 0 0 0 GPRESSURE: 171200 0 0 0 0 0 0 0 0 0 PRESSAVG: 171200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171200 0 0 0 0 0 0 0 0 0 ENERGY: 171200 243.0528 693.2369 307.1792 45.5187 -22870.9806 1617.9860 6.1181 0.0000 4425.0022 -15532.8867 318.9519 -15514.3815 -15514.6385 314.7869 PRESSURE: 171250 0 0 0 0 0 0 0 0 0 GPRESSURE: 171250 0 0 0 0 0 0 0 0 0 PRESSAVG: 171250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171250 0 0 0 0 0 0 0 0 0 ENERGY: 171250 235.7478 727.5258 311.5128 50.1855 -22982.2766 1717.0140 6.7548 0.0000 4400.4142 -15533.1218 317.1796 -15514.8697 -15514.2083 317.9030 PRESSURE: 171300 0 0 0 0 0 0 0 0 0 GPRESSURE: 171300 0 0 0 0 0 0 0 0 0 PRESSAVG: 171300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171300 0 0 0 0 0 0 0 0 0 ENERGY: 171300 231.2997 737.4930 310.0700 39.8565 -22884.8634 1634.4571 4.0057 0.0000 4394.3083 -15533.3731 316.7395 -15515.2218 -15514.5510 315.2224 PRESSURE: 171350 0 0 0 0 0 0 0 0 0 GPRESSURE: 171350 0 0 0 0 0 0 0 0 0 PRESSAVG: 171350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171350 0 0 0 0 0 0 0 0 0 ENERGY: 171350 240.4349 739.8522 298.2489 35.7903 -22625.8040 1485.7231 0.7868 0.0000 4293.6749 -15531.2930 309.4859 -15512.5464 -15513.9973 312.4908 PRESSURE: 171400 0 0 0 0 0 0 0 0 0 GPRESSURE: 171400 0 0 0 0 0 0 0 0 0 PRESSAVG: 171400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171400 0 0 0 0 0 0 0 0 0 ENERGY: 171400 226.4103 703.4015 316.1178 39.5975 -22806.4467 1661.3358 3.5450 0.0000 4322.9626 -15533.0763 311.5969 -15515.0958 -15513.8770 310.8314 PRESSURE: 171450 0 0 0 0 0 0 0 0 0 GPRESSURE: 171450 0 0 0 0 0 0 0 0 0 PRESSAVG: 171450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171450 0 0 0 0 0 0 0 0 0 ENERGY: 171450 236.5017 714.0846 310.9332 44.8805 -22895.4904 1652.0261 5.6758 0.0000 4398.3199 -15533.0686 317.0286 -15514.8448 -15514.3620 315.0581 PRESSURE: 171500 0 0 0 0 0 0 0 0 0 GPRESSURE: 171500 0 0 0 0 0 0 0 0 0 PRESSAVG: 171500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171500 0 0 0 0 0 0 0 0 0 TIMING: 171500 CPU: 24356.9, 0.14169/step Wall: 24383.2, 0.141686/step, 12.9288 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 171500 238.0850 754.8617 308.0090 33.5103 -22789.9518 1585.7683 3.1171 0.0000 4335.5228 -15531.0775 312.5022 -15512.3061 -15513.9204 314.2846 PRESSURE: 171550 0 0 0 0 0 0 0 0 0 GPRESSURE: 171550 0 0 0 0 0 0 0 0 0 PRESSAVG: 171550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171550 0 0 0 0 0 0 0 0 0 ENERGY: 171550 263.1765 701.0431 298.2361 38.6222 -22831.6261 1644.7430 4.8769 0.0000 4348.7784 -15532.1500 313.4577 -15513.5289 -15514.3118 316.8197 PRESSURE: 171600 0 0 0 0 0 0 0 0 0 GPRESSURE: 171600 0 0 0 0 0 0 0 0 0 PRESSAVG: 171600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171600 0 0 0 0 0 0 0 0 0 ENERGY: 171600 231.5955 700.0717 299.0603 39.2687 -22905.2116 1690.9529 3.7505 0.0000 4406.9817 -15533.5304 317.6529 -15515.4559 -15514.2338 317.6789 PRESSURE: 171650 0 0 0 0 0 0 0 0 0 GPRESSURE: 171650 0 0 0 0 0 0 0 0 0 PRESSAVG: 171650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171650 0 0 0 0 0 0 0 0 0 ENERGY: 171650 230.7471 742.6137 316.6196 43.9059 -22802.6216 1620.5427 7.6652 0.0000 4309.0997 -15531.4279 310.5977 -15512.4995 -15514.2935 316.8035 PRESSURE: 171700 0 0 0 0 0 0 0 0 0 GPRESSURE: 171700 0 0 0 0 0 0 0 0 0 PRESSAVG: 171700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171700 0 0 0 0 0 0 0 0 0 ENERGY: 171700 234.0121 706.4110 316.3568 38.1328 -22845.2659 1621.4803 2.5680 0.0000 4393.6462 -15532.6586 316.6917 -15514.1891 -15513.9417 313.7221 PRESSURE: 171750 0 0 0 0 0 0 0 0 0 GPRESSURE: 171750 0 0 0 0 0 0 0 0 0 PRESSAVG: 171750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171750 0 0 0 0 0 0 0 0 0 ENERGY: 171750 248.5998 710.4931 301.7681 35.9232 -22710.9260 1521.1441 5.4167 0.0000 4353.8841 -15533.6970 313.8257 -15515.7058 -15514.0911 313.6829 PRESSURE: 171800 0 0 0 0 0 0 0 0 0 GPRESSURE: 171800 0 0 0 0 0 0 0 0 0 PRESSAVG: 171800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171800 0 0 0 0 0 0 0 0 0 ENERGY: 171800 243.1817 707.3401 307.0297 45.5079 -22950.9010 1734.0463 4.0965 0.0000 4377.7601 -15531.9387 315.5467 -15513.1672 -15514.1328 318.0257 PRESSURE: 171850 0 0 0 0 0 0 0 0 0 GPRESSURE: 171850 0 0 0 0 0 0 0 0 0 PRESSAVG: 171850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171850 0 0 0 0 0 0 0 0 0 ENERGY: 171850 238.3563 719.1060 323.9125 42.2677 -22794.9255 1585.0459 5.4368 0.0000 4348.8462 -15531.9541 313.4626 -15513.1530 -15514.0381 316.0211 PRESSURE: 171900 0 0 0 0 0 0 0 0 0 GPRESSURE: 171900 0 0 0 0 0 0 0 0 0 PRESSAVG: 171900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171900 0 0 0 0 0 0 0 0 0 ENERGY: 171900 216.9083 746.9541 308.2082 43.3701 -22695.1919 1487.3153 4.7445 0.0000 4354.5066 -15533.1848 313.8706 -15514.7736 -15514.3287 312.2713 PRESSURE: 171950 0 0 0 0 0 0 0 0 0 GPRESSURE: 171950 0 0 0 0 0 0 0 0 0 PRESSAVG: 171950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171950 0 0 0 0 0 0 0 0 0 ENERGY: 171950 229.1918 713.3257 319.7367 34.7629 -22798.0780 1603.9237 2.5156 0.0000 4361.5185 -15533.1031 314.3760 -15514.5733 -15514.0533 313.5062 PRESSURE: 172000 0 0 0 0 0 0 0 0 0 GPRESSURE: 172000 0 0 0 0 0 0 0 0 0 PRESSAVG: 172000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172000 0 0 0 0 0 0 0 0 0 TIMING: 172000 CPU: 24427.7, 0.14151/step Wall: 24453.9, 0.141491/step, 12.8914 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 172000 233.0581 754.5781 305.7733 42.0961 -22877.1430 1686.8147 2.2292 0.0000 4321.0116 -15531.5817 311.4563 -15512.5492 -15514.2151 313.7406 PRESSURE: 172050 0 0 0 0 0 0 0 0 0 GPRESSURE: 172050 0 0 0 0 0 0 0 0 0 PRESSAVG: 172050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172050 0 0 0 0 0 0 0 0 0 ENERGY: 172050 237.0298 738.9525 323.9716 40.5743 -22937.6389 1744.9660 2.7072 0.0000 4317.5793 -15531.8580 311.2089 -15513.0921 -15513.9069 313.3245 PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 231.2049 708.4172 307.8527 35.2884 -22754.7182 1558.7215 4.5935 0.0000 4375.1978 -15533.4423 315.3620 -15515.4091 -15514.1763 314.5981 PRESSURE: 172150 0 0 0 0 0 0 0 0 0 GPRESSURE: 172150 0 0 0 0 0 0 0 0 0 PRESSAVG: 172150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172150 0 0 0 0 0 0 0 0 0 ENERGY: 172150 219.1513 680.5652 312.8711 40.7153 -22770.9868 1597.8035 8.4101 0.0000 4378.2325 -15533.2378 315.5807 -15515.0792 -15514.6801 313.6032 PRESSURE: 172200 0 0 0 0 0 0 0 0 0 GPRESSURE: 172200 0 0 0 0 0 0 0 0 0 PRESSAVG: 172200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172200 0 0 0 0 0 0 0 0 0 ENERGY: 172200 222.5994 750.5103 307.1495 44.4897 -22841.1514 1578.0466 6.1926 0.0000 4399.0103 -15533.1532 317.0784 -15514.6569 -15515.0257 314.2242 PRESSURE: 172250 0 0 0 0 0 0 0 0 0 GPRESSURE: 172250 0 0 0 0 0 0 0 0 0 PRESSAVG: 172250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172250 0 0 0 0 0 0 0 0 0 ENERGY: 172250 241.2220 683.3550 308.6291 46.1168 -22866.4954 1581.1731 3.6373 0.0000 4468.9220 -15533.4401 322.1176 -15515.0891 -15514.2512 318.1780 PRESSURE: 172300 0 0 0 0 0 0 0 0 0 GPRESSURE: 172300 0 0 0 0 0 0 0 0 0 PRESSAVG: 172300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172300 0 0 0 0 0 0 0 0 0 ENERGY: 172300 217.1664 712.7222 313.9230 43.5729 -22805.8815 1580.0321 2.3839 0.0000 4401.8011 -15534.2798 317.2795 -15516.2967 -15514.0277 315.2090 PRESSURE: 172350 0 0 0 0 0 0 0 0 0 GPRESSURE: 172350 0 0 0 0 0 0 0 0 0 PRESSAVG: 172350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172350 0 0 0 0 0 0 0 0 0 ENERGY: 172350 241.8825 691.9849 295.6645 37.2503 -22769.6120 1575.6196 5.5625 0.0000 4388.4119 -15533.2359 316.3145 -15514.9877 -15514.1884 314.8871 PRESSURE: 172400 0 0 0 0 0 0 0 0 0 GPRESSURE: 172400 0 0 0 0 0 0 0 0 0 PRESSAVG: 172400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172400 0 0 0 0 0 0 0 0 0 ENERGY: 172400 232.5610 772.1436 286.3188 40.4767 -22787.0887 1521.4497 4.2932 0.0000 4397.5640 -15532.2816 316.9741 -15513.6645 -15514.2049 316.7626 PRESSURE: 172450 0 0 0 0 0 0 0 0 0 GPRESSURE: 172450 0 0 0 0 0 0 0 0 0 PRESSAVG: 172450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172450 0 0 0 0 0 0 0 0 0 ENERGY: 172450 257.2879 679.7474 291.6995 38.4806 -22862.0387 1644.3538 4.3942 0.0000 4412.8512 -15533.2241 318.0760 -15514.9012 -15514.2844 317.6800 PRESSURE: 172500 0 0 0 0 0 0 0 0 0 GPRESSURE: 172500 0 0 0 0 0 0 0 0 0 PRESSAVG: 172500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172500 0 0 0 0 0 0 0 0 0 TIMING: 172500 CPU: 24498.7, 0.142024/step Wall: 24525.2, 0.14267/step, 12.979 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 172500 219.1269 740.2180 320.7627 52.2233 -22891.2861 1599.8610 5.6905 0.0000 4420.7796 -15532.6241 318.6475 -15513.9825 -15514.3467 315.4007 PRESSURE: 172550 0 0 0 0 0 0 0 0 0 GPRESSURE: 172550 0 0 0 0 0 0 0 0 0 PRESSAVG: 172550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172550 0 0 0 0 0 0 0 0 0 ENERGY: 172550 241.2927 719.7635 294.9219 39.2873 -23109.7466 1828.5722 2.9141 0.0000 4449.2637 -15533.7311 320.7006 -15515.3178 -15514.8151 318.2813 PRESSURE: 172600 0 0 0 0 0 0 0 0 0 GPRESSURE: 172600 0 0 0 0 0 0 0 0 0 PRESSAVG: 172600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172600 0 0 0 0 0 0 0 0 0 ENERGY: 172600 256.9980 697.8184 310.3771 46.7291 -22811.2301 1500.6369 9.5992 0.0000 4456.3331 -15532.7383 321.2102 -15514.2048 -15514.3208 319.0845 PRESSURE: 172650 0 0 0 0 0 0 0 0 0 GPRESSURE: 172650 0 0 0 0 0 0 0 0 0 PRESSAVG: 172650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172650 0 0 0 0 0 0 0 0 0 ENERGY: 172650 231.5258 739.0308 314.6650 42.0025 -22876.7389 1625.8325 4.5553 0.0000 4387.0775 -15532.0495 316.2183 -15513.4231 -15513.9972 316.0537 PRESSURE: 172700 0 0 0 0 0 0 0 0 0 GPRESSURE: 172700 0 0 0 0 0 0 0 0 0 PRESSAVG: 172700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172700 0 0 0 0 0 0 0 0 0 ENERGY: 172700 267.4320 718.6060 298.5305 40.6628 -22938.5143 1678.9353 3.5076 0.0000 4398.4758 -15532.3642 317.0398 -15513.7510 -15514.4508 317.8893 PRESSURE: 172750 0 0 0 0 0 0 0 0 0 GPRESSURE: 172750 0 0 0 0 0 0 0 0 0 PRESSAVG: 172750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172750 0 0 0 0 0 0 0 0 0 ENERGY: 172750 248.3885 705.6035 310.8136 41.1654 -22765.4129 1572.1704 4.5388 0.0000 4349.8824 -15532.8502 313.5373 -15514.3840 -15514.2521 318.3294 PRESSURE: 172800 0 0 0 0 0 0 0 0 0 GPRESSURE: 172800 0 0 0 0 0 0 0 0 0 PRESSAVG: 172800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172800 0 0 0 0 0 0 0 0 0 ENERGY: 172800 257.9843 749.1716 298.7395 40.6302 -22695.8521 1458.9937 2.6117 0.0000 4355.2043 -15532.5168 313.9209 -15514.0817 -15514.2122 313.7771 PRESSURE: 172850 0 0 0 0 0 0 0 0 0 GPRESSURE: 172850 0 0 0 0 0 0 0 0 0 PRESSAVG: 172850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172850 0 0 0 0 0 0 0 0 0 ENERGY: 172850 230.2322 718.9776 310.4302 38.9551 -22793.2143 1580.3131 1.3211 0.0000 4380.1695 -15532.8154 315.7203 -15514.4725 -15514.2564 313.6867 PRESSURE: 172900 0 0 0 0 0 0 0 0 0 GPRESSURE: 172900 0 0 0 0 0 0 0 0 0 PRESSAVG: 172900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172900 0 0 0 0 0 0 0 0 0 ENERGY: 172900 230.7985 687.8714 296.8067 37.2026 -22761.7418 1580.2247 1.7901 0.0000 4393.2710 -15533.7769 316.6647 -15515.5158 -15514.4959 315.6919 PRESSURE: 172950 0 0 0 0 0 0 0 0 0 GPRESSURE: 172950 0 0 0 0 0 0 0 0 0 PRESSAVG: 172950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172950 0 0 0 0 0 0 0 0 0 ENERGY: 172950 240.2799 688.0254 318.3787 36.8326 -22747.6846 1558.0124 4.1209 0.0000 4369.1588 -15532.8758 314.9267 -15514.0180 -15514.7762 316.9775 PRESSURE: 173000 0 0 0 0 0 0 0 0 0 GPRESSURE: 173000 0 0 0 0 0 0 0 0 0 PRESSAVG: 173000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173000 0 0 0 0 0 0 0 0 0 TIMING: 173000 CPU: 24569.6, 0.141836/step Wall: 24596.2, 0.141816/step, 12.8816 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 173000 238.6892 729.4648 289.9798 39.5448 -22761.5146 1533.4849 5.7666 0.0000 4390.9519 -15533.6326 316.4975 -15514.9662 -15514.4243 313.9759 PRESSURE: 173050 0 0 0 0 0 0 0 0 0 GPRESSURE: 173050 0 0 0 0 0 0 0 0 0 PRESSAVG: 173050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173050 0 0 0 0 0 0 0 0 0 ENERGY: 173050 252.0938 706.2539 301.6252 45.3934 -22833.1444 1601.9939 4.7186 0.0000 4387.1784 -15533.8873 316.2255 -15515.4023 -15514.4680 317.5983 PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 256.2948 693.1444 298.9104 41.5592 -22830.5324 1581.9953 2.0315 0.0000 4421.3409 -15535.2558 318.6880 -15517.0679 -15514.9271 314.6872 PRESSURE: 173150 0 0 0 0 0 0 0 0 0 GPRESSURE: 173150 0 0 0 0 0 0 0 0 0 PRESSAVG: 173150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173150 0 0 0 0 0 0 0 0 0 ENERGY: 173150 247.7662 718.8133 296.0781 38.8013 -22706.4447 1568.2730 3.4100 0.0000 4301.0219 -15532.2809 310.0154 -15513.3711 -15513.8483 314.7365 PRESSURE: 173200 0 0 0 0 0 0 0 0 0 GPRESSURE: 173200 0 0 0 0 0 0 0 0 0 PRESSAVG: 173200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173200 0 0 0 0 0 0 0 0 0 ENERGY: 173200 222.5189 726.6367 290.6192 40.3893 -22701.4624 1497.4915 1.8789 0.0000 4388.1401 -15533.7878 316.2949 -15515.1149 -15514.4511 313.8774 PRESSURE: 173250 0 0 0 0 0 0 0 0 0 GPRESSURE: 173250 0 0 0 0 0 0 0 0 0 PRESSAVG: 173250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173250 0 0 0 0 0 0 0 0 0 ENERGY: 173250 236.4626 727.7010 300.7624 42.6449 -22807.3081 1603.8965 0.8609 0.0000 4362.1794 -15532.8005 314.4236 -15513.7758 -15514.2355 315.4579 PRESSURE: 173300 0 0 0 0 0 0 0 0 0 GPRESSURE: 173300 0 0 0 0 0 0 0 0 0 PRESSAVG: 173300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173300 0 0 0 0 0 0 0 0 0 ENERGY: 173300 235.6471 717.1064 300.5115 46.2219 -22736.5993 1525.6645 4.1171 0.0000 4374.9863 -15532.3445 315.3467 -15513.3422 -15513.9766 314.2984 PRESSURE: 173350 0 0 0 0 0 0 0 0 0 GPRESSURE: 173350 0 0 0 0 0 0 0 0 0 PRESSAVG: 173350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173350 0 0 0 0 0 0 0 0 0 ENERGY: 173350 246.9924 711.3129 319.9811 42.2926 -22804.8986 1558.2648 1.8518 0.0000 4390.6124 -15533.5906 316.4731 -15515.0136 -15514.6509 316.1945 PRESSURE: 173400 0 0 0 0 0 0 0 0 0 GPRESSURE: 173400 0 0 0 0 0 0 0 0 0 PRESSAVG: 173400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173400 0 0 0 0 0 0 0 0 0 ENERGY: 173400 254.6574 751.4829 295.9191 41.3086 -22903.9800 1665.7945 3.0946 0.0000 4360.5588 -15531.1640 314.3068 -15511.6078 -15514.4574 315.7610 PRESSURE: 173450 0 0 0 0 0 0 0 0 0 GPRESSURE: 173450 0 0 0 0 0 0 0 0 0 PRESSAVG: 173450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173450 0 0 0 0 0 0 0 0 0 ENERGY: 173450 230.7412 712.0782 335.2420 45.2753 -22821.7873 1555.8482 5.5204 0.0000 4403.1301 -15533.9519 317.3753 -15515.5429 -15514.0235 318.4675 PRESSURE: 173500 0 0 0 0 0 0 0 0 0 GPRESSURE: 173500 0 0 0 0 0 0 0 0 0 PRESSAVG: 173500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173500 0 0 0 0 0 0 0 0 0 TIMING: 173500 CPU: 24641.2, 0.14316/step Wall: 24667.7, 0.143143/step, 12.9823 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 173500 252.5424 732.8539 321.0006 44.2412 -22860.9225 1632.0834 2.0783 0.0000 4343.7187 -15532.4041 313.0930 -15513.5328 -15513.9939 317.0481 PRESSURE: 173550 0 0 0 0 0 0 0 0 0 GPRESSURE: 173550 0 0 0 0 0 0 0 0 0 PRESSAVG: 173550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173550 0 0 0 0 0 0 0 0 0 ENERGY: 173550 244.0710 729.8054 308.8400 37.7786 -22789.3859 1602.0038 6.2304 0.0000 4328.0983 -15532.5584 311.9671 -15513.8836 -15514.0474 315.1069 PRESSURE: 173600 0 0 0 0 0 0 0 0 0 GPRESSURE: 173600 0 0 0 0 0 0 0 0 0 PRESSAVG: 173600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173600 0 0 0 0 0 0 0 0 0 ENERGY: 173600 246.8593 711.7600 332.3487 45.7203 -22701.7404 1460.0187 7.3628 0.0000 4365.4467 -15532.2239 314.6591 -15513.4988 -15514.3722 313.5273 PRESSURE: 173650 0 0 0 0 0 0 0 0 0 GPRESSURE: 173650 0 0 0 0 0 0 0 0 0 PRESSAVG: 173650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173650 0 0 0 0 0 0 0 0 0 ENERGY: 173650 239.9085 732.4976 299.8760 39.3355 -22717.1868 1517.1796 2.5056 0.0000 4354.6525 -15531.2314 313.8811 -15512.1456 -15514.1362 313.2928 PRESSURE: 173700 0 0 0 0 0 0 0 0 0 GPRESSURE: 173700 0 0 0 0 0 0 0 0 0 PRESSAVG: 173700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173700 0 0 0 0 0 0 0 0 0 ENERGY: 173700 237.5514 704.2351 317.8126 41.3386 -22759.1370 1595.0204 4.8329 0.0000 4326.0815 -15532.2645 311.8217 -15513.3205 -15514.3699 315.5818 PRESSURE: 173750 0 0 0 0 0 0 0 0 0 GPRESSURE: 173750 0 0 0 0 0 0 0 0 0 PRESSAVG: 173750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173750 0 0 0 0 0 0 0 0 0 ENERGY: 173750 224.6509 733.3994 297.0578 36.8949 -22911.4073 1629.6096 3.6783 0.0000 4452.6316 -15533.4849 320.9434 -15514.8261 -15514.6441 316.6090 PRESSURE: 173800 0 0 0 0 0 0 0 0 0 GPRESSURE: 173800 0 0 0 0 0 0 0 0 0 PRESSAVG: 173800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173800 0 0 0 0 0 0 0 0 0 ENERGY: 173800 230.8918 723.0627 288.4403 43.1616 -22779.6529 1547.6399 4.1081 0.0000 4409.4037 -15532.9449 317.8275 -15514.1098 -15514.3566 317.0185 PRESSURE: 173850 0 0 0 0 0 0 0 0 0 GPRESSURE: 173850 0 0 0 0 0 0 0 0 0 PRESSAVG: 173850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173850 0 0 0 0 0 0 0 0 0 ENERGY: 173850 243.7111 715.6078 305.6031 40.1271 -22669.4986 1511.0961 2.9263 0.0000 4317.5661 -15532.8610 311.2079 -15514.0789 -15514.6327 313.5254 PRESSURE: 173900 0 0 0 0 0 0 0 0 0 GPRESSURE: 173900 0 0 0 0 0 0 0 0 0 PRESSAVG: 173900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173900 0 0 0 0 0 0 0 0 0 ENERGY: 173900 245.3074 712.3280 308.7625 39.5936 -22754.2630 1588.7323 2.4248 0.0000 4324.8128 -15532.3017 311.7303 -15513.5036 -15514.5068 312.3595 PRESSURE: 173950 0 0 0 0 0 0 0 0 0 GPRESSURE: 173950 0 0 0 0 0 0 0 0 0 PRESSAVG: 173950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173950 0 0 0 0 0 0 0 0 0 ENERGY: 173950 228.6863 729.0363 313.6649 48.1914 -22772.0131 1568.3163 4.2656 0.0000 4346.4347 -15533.4176 313.2888 -15514.8714 -15514.7152 313.8375 PRESSURE: 174000 0 0 0 0 0 0 0 0 0 GPRESSURE: 174000 0 0 0 0 0 0 0 0 0 PRESSAVG: 174000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174000 0 0 0 0 0 0 0 0 0 TIMING: 174000 CPU: 24712.3, 0.14224/step Wall: 24738.8, 0.142218/step, 12.8786 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 174000 245.4288 744.1218 289.0109 39.5885 -22862.3981 1644.7019 4.8095 0.0000 4362.0056 -15532.7311 314.4111 -15513.9580 -15514.4107 315.6123 PRESSURE: 174050 0 0 0 0 0 0 0 0 0 GPRESSURE: 174050 0 0 0 0 0 0 0 0 0 PRESSAVG: 174050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174050 0 0 0 0 0 0 0 0 0 ENERGY: 174050 251.0254 682.3820 300.6148 38.4436 -22806.5256 1677.2579 7.3146 0.0000 4316.1887 -15533.2986 311.1086 -15514.5638 -15514.5508 313.7917 PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 238.0433 687.0063 288.9919 44.8308 -22880.3190 1648.5605 7.3968 0.0000 4432.3785 -15533.1108 319.4835 -15514.4558 -15514.1214 315.0817 PRESSURE: 174150 0 0 0 0 0 0 0 0 0 GPRESSURE: 174150 0 0 0 0 0 0 0 0 0 PRESSAVG: 174150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174150 0 0 0 0 0 0 0 0 0 ENERGY: 174150 232.5626 690.5059 301.6032 36.5010 -22854.5728 1606.5185 9.6473 0.0000 4442.6142 -15534.6200 320.2213 -15516.3683 -15514.8714 318.2978 PRESSURE: 174200 0 0 0 0 0 0 0 0 0 GPRESSURE: 174200 0 0 0 0 0 0 0 0 0 PRESSAVG: 174200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174200 0 0 0 0 0 0 0 0 0 ENERGY: 174200 234.5045 734.8311 309.0301 44.1750 -22880.6234 1623.2967 8.0293 0.0000 4392.7728 -15533.9839 316.6288 -15515.4971 -15514.6456 315.5848 PRESSURE: 174250 0 0 0 0 0 0 0 0 0 GPRESSURE: 174250 0 0 0 0 0 0 0 0 0 PRESSAVG: 174250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174250 0 0 0 0 0 0 0 0 0 ENERGY: 174250 234.4586 734.9475 317.7517 31.2600 -22769.4525 1514.7390 9.8768 0.0000 4394.4211 -15531.9978 316.7476 -15512.8683 -15514.5426 313.1107 PRESSURE: 174300 0 0 0 0 0 0 0 0 0 GPRESSURE: 174300 0 0 0 0 0 0 0 0 0 PRESSAVG: 174300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174300 0 0 0 0 0 0 0 0 0 ENERGY: 174300 244.0059 738.2478 308.6157 42.3745 -22925.6006 1613.1519 2.9004 0.0000 4443.9270 -15532.3776 320.3159 -15513.3080 -15514.5561 314.3521 PRESSURE: 174350 0 0 0 0 0 0 0 0 0 GPRESSURE: 174350 0 0 0 0 0 0 0 0 0 PRESSAVG: 174350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174350 0 0 0 0 0 0 0 0 0 ENERGY: 174350 233.9290 673.2757 287.0869 39.0780 -22981.4066 1752.0337 5.1647 0.0000 4455.2081 -15535.6307 321.1291 -15517.5177 -15514.7660 317.8135 PRESSURE: 174400 0 0 0 0 0 0 0 0 0 GPRESSURE: 174400 0 0 0 0 0 0 0 0 0 PRESSAVG: 174400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174400 0 0 0 0 0 0 0 0 0 ENERGY: 174400 233.3169 704.1908 291.6994 38.9949 -22821.5230 1651.5101 3.5685 0.0000 4364.3965 -15533.8458 314.5834 -15515.0544 -15514.6308 315.1881 PRESSURE: 174450 0 0 0 0 0 0 0 0 0 GPRESSURE: 174450 0 0 0 0 0 0 0 0 0 PRESSAVG: 174450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174450 0 0 0 0 0 0 0 0 0 ENERGY: 174450 240.9904 728.9068 304.4486 49.2102 -22769.5965 1586.0011 9.3842 0.0000 4320.3164 -15530.3386 311.4062 -15510.5883 -15514.3056 315.8231 PRESSURE: 174500 0 0 0 0 0 0 0 0 0 GPRESSURE: 174500 0 0 0 0 0 0 0 0 0 PRESSAVG: 174500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174500 0 0 0 0 0 0 0 0 0 TIMING: 174500 CPU: 24783.5, 0.142386/step Wall: 24810.3, 0.143028/step, 12.9321 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 174500 248.3096 702.5821 314.5071 36.3272 -22764.5759 1544.0990 3.7411 0.0000 4381.6564 -15533.3535 315.8275 -15514.5158 -15514.8024 312.4983 PRESSURE: 174550 0 0 0 0 0 0 0 0 0 GPRESSURE: 174550 0 0 0 0 0 0 0 0 0 PRESSAVG: 174550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174550 0 0 0 0 0 0 0 0 0 ENERGY: 174550 266.5352 674.8481 287.4313 35.9163 -22854.9463 1590.7139 5.8077 0.0000 4458.2138 -15535.4800 321.3457 -15517.5344 -15514.4317 316.6009 PRESSURE: 174600 0 0 0 0 0 0 0 0 0 GPRESSURE: 174600 0 0 0 0 0 0 0 0 0 PRESSAVG: 174600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174600 0 0 0 0 0 0 0 0 0 ENERGY: 174600 238.1003 730.8215 306.8106 47.3096 -22677.8208 1496.5058 4.6135 0.0000 4321.6571 -15532.0024 311.5028 -15513.3040 -15514.1428 313.7058 PRESSURE: 174650 0 0 0 0 0 0 0 0 0 GPRESSURE: 174650 0 0 0 0 0 0 0 0 0 PRESSAVG: 174650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174650 0 0 0 0 0 0 0 0 0 ENERGY: 174650 213.9388 722.0531 291.2061 38.2050 -22722.7530 1571.7837 4.3224 0.0000 4348.3305 -15532.9135 313.4254 -15514.3497 -15514.8467 311.5553 PRESSURE: 174700 0 0 0 0 0 0 0 0 0 GPRESSURE: 174700 0 0 0 0 0 0 0 0 0 PRESSAVG: 174700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174700 0 0 0 0 0 0 0 0 0 ENERGY: 174700 241.8713 678.6185 297.0733 40.5103 -22742.2989 1619.3975 2.9454 0.0000 4329.4497 -15532.4328 312.0645 -15513.6120 -15514.2243 312.8875 PRESSURE: 174750 0 0 0 0 0 0 0 0 0 GPRESSURE: 174750 0 0 0 0 0 0 0 0 0 PRESSAVG: 174750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174750 0 0 0 0 0 0 0 0 0 ENERGY: 174750 239.7285 702.9910 297.1458 40.4958 -22805.4785 1592.2913 3.8613 0.0000 4396.4257 -15532.5392 316.8921 -15513.6407 -15514.6205 313.3902 PRESSURE: 174800 0 0 0 0 0 0 0 0 0 GPRESSURE: 174800 0 0 0 0 0 0 0 0 0 PRESSAVG: 174800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174800 0 0 0 0 0 0 0 0 0 ENERGY: 174800 232.6545 724.1574 301.0253 40.6087 -22730.6794 1554.6109 6.3433 0.0000 4337.7131 -15533.5662 312.6601 -15515.1492 -15514.7510 314.4400 PRESSURE: 174850 0 0 0 0 0 0 0 0 0 GPRESSURE: 174850 0 0 0 0 0 0 0 0 0 PRESSAVG: 174850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174850 0 0 0 0 0 0 0 0 0 ENERGY: 174850 235.0461 708.3275 297.8643 36.0931 -22723.1191 1545.8599 5.3486 0.0000 4360.9682 -15533.6114 314.3363 -15515.1573 -15514.7139 309.7386 PRESSURE: 174900 0 0 0 0 0 0 0 0 0 GPRESSURE: 174900 0 0 0 0 0 0 0 0 0 PRESSAVG: 174900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174900 0 0 0 0 0 0 0 0 0 ENERGY: 174900 238.4941 684.0252 296.3423 41.9222 -22726.1569 1578.5755 3.3287 0.0000 4349.9577 -15533.5113 313.5427 -15515.2385 -15514.3522 313.2485 PRESSURE: 174950 0 0 0 0 0 0 0 0 0 GPRESSURE: 174950 0 0 0 0 0 0 0 0 0 PRESSAVG: 174950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174950 0 0 0 0 0 0 0 0 0 ENERGY: 174950 233.7634 683.7759 293.6837 42.0362 -22873.7573 1698.9714 2.8258 0.0000 4384.1853 -15534.5155 316.0098 -15516.2875 -15514.7795 313.1355 PRESSURE: 175000 0 0 0 0 0 0 0 0 0 GPRESSURE: 175000 0 0 0 0 0 0 0 0 0 PRESSAVG: 175000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175000 0 0 0 0 0 0 0 0 0 TIMING: 175000 CPU: 24854.3, 0.141588/step Wall: 24881.1, 0.141569/step, 12.7805 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 175000 244.3432 703.1155 308.6103 35.8885 -22855.6444 1669.0956 6.1787 0.0000 4354.9121 -15533.5006 313.8998 -15515.1492 -15514.3896 314.4819 PRESSURE: 175050 0 0 0 0 0 0 0 0 0 GPRESSURE: 175050 0 0 0 0 0 0 0 0 0 PRESSAVG: 175050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175050 0 0 0 0 0 0 0 0 0 ENERGY: 175050 233.5487 716.6252 283.0872 42.0618 -22698.7659 1569.3683 2.7644 0.0000 4320.0503 -15531.2600 311.3870 -15512.0475 -15514.8423 312.7635 PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 225.3699 672.7316 306.5942 41.4643 -22713.1359 1592.7250 3.3256 0.0000 4336.1946 -15534.7306 312.5507 -15516.5923 -15514.3838 312.5966 PRESSURE: 175150 0 0 0 0 0 0 0 0 0 GPRESSURE: 175150 0 0 0 0 0 0 0 0 0 PRESSAVG: 175150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175150 0 0 0 0 0 0 0 0 0 ENERGY: 175150 236.5807 720.8009 300.5197 32.2054 -22729.6648 1551.7366 5.5687 0.0000 4348.4212 -15533.8315 313.4319 -15515.4230 -15514.5667 314.3315 PRESSURE: 175200 0 0 0 0 0 0 0 0 0 GPRESSURE: 175200 0 0 0 0 0 0 0 0 0 PRESSAVG: 175200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175200 0 0 0 0 0 0 0 0 0 ENERGY: 175200 232.6571 711.0264 297.0154 45.2288 -22752.6074 1569.6393 3.5448 0.0000 4360.4552 -15533.0405 314.2993 -15514.1533 -15514.8220 313.7219 PRESSURE: 175250 0 0 0 0 0 0 0 0 0 GPRESSURE: 175250 0 0 0 0 0 0 0 0 0 PRESSAVG: 175250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175250 0 0 0 0 0 0 0 0 0 ENERGY: 175250 230.9722 703.7232 323.1957 39.1186 -22796.3462 1650.9962 6.1280 0.0000 4308.2055 -15534.0067 310.5332 -15515.2691 -15514.4527 312.7034 PRESSURE: 175300 0 0 0 0 0 0 0 0 0 GPRESSURE: 175300 0 0 0 0 0 0 0 0 0 PRESSAVG: 175300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175300 0 0 0 0 0 0 0 0 0 ENERGY: 175300 234.7465 705.4413 291.3180 46.5667 -22778.8046 1634.0785 4.7410 0.0000 4329.3898 -15532.5227 312.0602 -15513.3751 -15514.3362 312.0598 PRESSURE: 175350 0 0 0 0 0 0 0 0 0 GPRESSURE: 175350 0 0 0 0 0 0 0 0 0 PRESSAVG: 175350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175350 0 0 0 0 0 0 0 0 0 ENERGY: 175350 241.1502 685.6320 299.9703 39.5557 -22771.1291 1579.2255 4.1407 0.0000 4388.1735 -15533.2812 316.2973 -15514.5340 -15514.8335 313.8537 PRESSURE: 175400 0 0 0 0 0 0 0 0 0 GPRESSURE: 175400 0 0 0 0 0 0 0 0 0 PRESSAVG: 175400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175400 0 0 0 0 0 0 0 0 0 ENERGY: 175400 228.0448 716.5159 316.0222 42.0746 -22873.0195 1728.2381 2.2892 0.0000 4306.9953 -15532.8394 310.4460 -15513.6950 -15514.6175 312.7779 PRESSURE: 175450 0 0 0 0 0 0 0 0 0 GPRESSURE: 175450 0 0 0 0 0 0 0 0 0 PRESSAVG: 175450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175450 0 0 0 0 0 0 0 0 0 ENERGY: 175450 246.9342 717.9720 302.1461 35.2657 -22846.6885 1612.2045 3.4865 0.0000 4395.1341 -15533.5454 316.7990 -15514.9744 -15514.3512 315.8458 PRESSURE: 175500 0 0 0 0 0 0 0 0 0 GPRESSURE: 175500 0 0 0 0 0 0 0 0 0 PRESSAVG: 175500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175500 0 0 0 0 0 0 0 0 0 TIMING: 175500 CPU: 24925.3, 0.142024/step Wall: 24952.1, 0.142004/step, 12.8001 hours remaining, 23492 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 175500 206.5055 691.9936 302.8130 39.4241 -22617.1643 1490.3869 2.8219 0.0000 4347.9614 -15535.2580 313.3988 -15517.4461 -15514.6803 313.4949 PRESSURE: 175550 0 0 0 0 0 0 0 0 0 GPRESSURE: 175550 0 0 0 0 0 0 0 0 0 PRESSAVG: 175550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175550 0 0 0 0 0 0 0 0 0 ENERGY: 175550 253.1095 728.8295 305.4858 41.8411 -22865.4606 1627.2721 5.5306 0.0000 4370.5310 -15532.8610 315.0256 -15513.9975 -15514.8858 313.9546 PRESSURE: 175600 0 0 0 0 0 0 0 0 0 GPRESSURE: 175600 0 0 0 0 0 0 0 0 0 PRESSAVG: 175600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175600 0 0 0 0 0 0 0 0 0 ENERGY: 175600 243.0459 707.8999 295.4237 50.4951 -22863.9414 1630.7655 6.8680 0.0000 4396.2005 -15533.2429 316.8758 -15514.7104 -15514.5083 315.3398 PRESSURE: 175650 0 0 0 0 0 0 0 0 0 GPRESSURE: 175650 0 0 0 0 0 0 0 0 0 PRESSAVG: 175650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175650 0 0 0 0 0 0 0 0 0 ENERGY: 175650 233.9377 731.3021 292.6205 43.7525 -22828.4809 1617.9074 6.6190 0.0000 4370.3995 -15531.9422 315.0161 -15512.8631 -15514.2550 317.7250 PRESSURE: 175700 0 0 0 0 0 0 0 0 0 GPRESSURE: 175700 0 0 0 0 0 0 0 0 0 PRESSAVG: 175700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175700 0 0 0 0 0 0 0 0 0 ENERGY: 175700 239.3625 722.9269 294.9604 39.8347 -22908.6994 1624.3606 5.7627 0.0000 4447.4977 -15533.9940 320.5733 -15515.6829 -15514.5706 315.1110 PRESSURE: 175750 0 0 0 0 0 0 0 0 0 GPRESSURE: 175750 0 0 0 0 0 0 0 0 0 PRESSAVG: 175750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175750 0 0 0 0 0 0 0 0 0 ENERGY: 175750 261.5828 693.6215 302.4184 39.9244 -22685.0516 1549.3721 2.7727 0.0000 4303.7290 -15531.6306 310.2105 -15512.6630 -15514.3399 316.5384 PRESSURE: 175800 0 0 0 0 0 0 0 0 0 GPRESSURE: 175800 0 0 0 0 0 0 0 0 0 PRESSAVG: 175800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175800 0 0 0 0 0 0 0 0 0 ENERGY: 175800 238.2908 713.9093 288.2814 39.2506 -22756.4527 1602.0779 2.5533 0.0000 4338.6330 -15533.4565 312.7264 -15514.9168 -15514.7163 313.5021 PRESSURE: 175850 0 0 0 0 0 0 0 0 0 GPRESSURE: 175850 0 0 0 0 0 0 0 0 0 PRESSAVG: 175850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175850 0 0 0 0 0 0 0 0 0 ENERGY: 175850 260.0716 736.2867 290.0369 35.6610 -22884.5699 1579.6682 1.0954 0.0000 4448.8207 -15532.9295 320.6687 -15513.9179 -15515.0060 315.5893 PRESSURE: 175900 0 0 0 0 0 0 0 0 0 GPRESSURE: 175900 0 0 0 0 0 0 0 0 0 PRESSAVG: 175900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175900 0 0 0 0 0 0 0 0 0 ENERGY: 175900 268.9368 731.4763 283.5814 35.0330 -22705.6902 1537.7152 2.0517 0.0000 4314.8940 -15532.0019 311.0153 -15513.1368 -15514.2528 314.3177 PRESSURE: 175950 0 0 0 0 0 0 0 0 0 GPRESSURE: 175950 0 0 0 0 0 0 0 0 0 PRESSAVG: 175950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175950 0 0 0 0 0 0 0 0 0 ENERGY: 175950 251.8227 732.0326 293.0355 37.0795 -22809.2440 1623.5621 2.9948 0.0000 4336.2281 -15532.4887 312.5531 -15513.8747 -15514.6886 315.5217 PRESSURE: 176000 0 0 0 0 0 0 0 0 0 GPRESSURE: 176000 0 0 0 0 0 0 0 0 0 PRESSAVG: 176000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176000 0 0 0 0 0 0 0 0 0 TIMING: 176000 CPU: 24996.6, 0.142552/step Wall: 25023.4, 0.142552/step, 12.8297 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 176000 260.5957 701.4050 308.1159 41.0691 -22777.6884 1528.7097 3.0608 0.0000 4401.9677 -15532.7644 317.2915 -15514.4620 -15514.8185 315.8782 PRESSURE: 176050 0 0 0 0 0 0 0 0 0 GPRESSURE: 176050 0 0 0 0 0 0 0 0 0 PRESSAVG: 176050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176050 0 0 0 0 0 0 0 0 0 ENERGY: 176050 225.4267 700.1210 307.5089 44.5039 -22711.4045 1552.9222 4.5841 0.0000 4343.3792 -15532.9584 313.0685 -15514.8797 -15514.6473 315.0107 PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 243.6644 713.0255 281.5915 36.9443 -22911.4646 1695.9965 2.6794 0.0000 4404.2836 -15533.2795 317.4585 -15515.1968 -15515.0497 315.7726 PRESSURE: 176150 0 0 0 0 0 0 0 0 0 GPRESSURE: 176150 0 0 0 0 0 0 0 0 0 PRESSAVG: 176150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176150 0 0 0 0 0 0 0 0 0 ENERGY: 176150 235.6163 722.3230 296.3620 38.1236 -22647.7194 1481.7565 5.8751 0.0000 4336.8815 -15530.7814 312.6002 -15512.1290 -15514.1448 313.7989 PRESSURE: 176200 0 0 0 0 0 0 0 0 0 GPRESSURE: 176200 0 0 0 0 0 0 0 0 0 PRESSAVG: 176200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176200 0 0 0 0 0 0 0 0 0 ENERGY: 176200 220.7235 706.3982 308.2358 38.8118 -22687.8620 1468.0244 5.7854 0.0000 4406.1836 -15533.6993 317.5954 -15515.6458 -15515.3562 314.2640 PRESSURE: 176250 0 0 0 0 0 0 0 0 0 GPRESSURE: 176250 0 0 0 0 0 0 0 0 0 PRESSAVG: 176250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176250 0 0 0 0 0 0 0 0 0 ENERGY: 176250 249.8805 700.6948 299.8345 40.8797 -22865.3814 1647.0072 1.7847 0.0000 4392.4206 -15532.8795 316.6034 -15514.5573 -15514.3505 319.0078 PRESSURE: 176300 0 0 0 0 0 0 0 0 0 GPRESSURE: 176300 0 0 0 0 0 0 0 0 0 PRESSAVG: 176300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176300 0 0 0 0 0 0 0 0 0 ENERGY: 176300 241.4553 708.5848 292.0640 39.8960 -22894.7976 1642.4054 5.9861 0.0000 4430.7059 -15533.7001 319.3630 -15515.5755 -15514.8701 317.3339 PRESSURE: 176350 0 0 0 0 0 0 0 0 0 GPRESSURE: 176350 0 0 0 0 0 0 0 0 0 PRESSAVG: 176350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176350 0 0 0 0 0 0 0 0 0 ENERGY: 176350 251.7826 710.9150 302.2630 40.6419 -22898.8510 1673.3044 3.3549 0.0000 4384.3644 -15532.2248 316.0227 -15513.5008 -15514.9515 315.5529 PRESSURE: 176400 0 0 0 0 0 0 0 0 0 GPRESSURE: 176400 0 0 0 0 0 0 0 0 0 PRESSAVG: 176400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176400 0 0 0 0 0 0 0 0 0 ENERGY: 176400 220.3596 714.3878 298.5855 36.8113 -22864.8193 1648.7328 2.2483 0.0000 4409.6176 -15534.0763 317.8429 -15516.0879 -15514.8102 318.1489 PRESSURE: 176450 0 0 0 0 0 0 0 0 0 GPRESSURE: 176450 0 0 0 0 0 0 0 0 0 PRESSAVG: 176450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176450 0 0 0 0 0 0 0 0 0 ENERGY: 176450 237.6114 693.3078 301.3752 36.3756 -22755.7629 1554.7581 1.4162 0.0000 4397.3126 -15533.6060 316.9560 -15515.3722 -15514.4155 314.9744 PRESSURE: 176500 0 0 0 0 0 0 0 0 0 GPRESSURE: 176500 0 0 0 0 0 0 0 0 0 PRESSAVG: 176500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176500 0 0 0 0 0 0 0 0 0 TIMING: 176500 CPU: 25067.6, 0.142054/step Wall: 25094.7, 0.142669/step, 12.8204 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 176500 228.3555 722.4093 293.6819 41.4680 -22755.0772 1573.4616 3.4310 0.0000 4359.0607 -15533.2091 314.1988 -15514.6982 -15514.9715 314.2813 PRESSURE: 176550 0 0 0 0 0 0 0 0 0 GPRESSURE: 176550 0 0 0 0 0 0 0 0 0 PRESSAVG: 176550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176550 0 0 0 0 0 0 0 0 0 ENERGY: 176550 227.3109 716.7448 322.6483 43.2987 -22706.0921 1530.4791 4.2934 0.0000 4328.5200 -15532.7969 311.9975 -15514.2777 -15514.6676 314.3728 PRESSURE: 176600 0 0 0 0 0 0 0 0 0 GPRESSURE: 176600 0 0 0 0 0 0 0 0 0 PRESSAVG: 176600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176600 0 0 0 0 0 0 0 0 0 ENERGY: 176600 243.8991 704.5776 314.0501 36.9126 -22757.0266 1589.6915 1.8421 0.0000 4334.2054 -15531.8481 312.4073 -15512.9684 -15514.3074 314.0762 PRESSURE: 176650 0 0 0 0 0 0 0 0 0 GPRESSURE: 176650 0 0 0 0 0 0 0 0 0 PRESSAVG: 176650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176650 0 0 0 0 0 0 0 0 0 ENERGY: 176650 244.3916 701.9510 309.1606 39.0992 -22741.7438 1533.6438 5.1581 0.0000 4375.0125 -15533.3271 315.3486 -15514.7378 -15514.4862 313.6181 PRESSURE: 176700 0 0 0 0 0 0 0 0 0 GPRESSURE: 176700 0 0 0 0 0 0 0 0 0 PRESSAVG: 176700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176700 0 0 0 0 0 0 0 0 0 ENERGY: 176700 236.1338 728.8625 305.0556 47.4419 -22745.8800 1601.2626 2.4196 0.0000 4292.8446 -15531.8593 309.4260 -15512.8478 -15514.2764 316.6860 PRESSURE: 176750 0 0 0 0 0 0 0 0 0 GPRESSURE: 176750 0 0 0 0 0 0 0 0 0 PRESSAVG: 176750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176750 0 0 0 0 0 0 0 0 0 ENERGY: 176750 227.0809 701.8124 306.1434 41.9926 -22923.2688 1717.8899 4.8255 0.0000 4390.4697 -15533.0544 316.4628 -15514.3769 -15514.5562 317.1633 PRESSURE: 176800 0 0 0 0 0 0 0 0 0 GPRESSURE: 176800 0 0 0 0 0 0 0 0 0 PRESSAVG: 176800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176800 0 0 0 0 0 0 0 0 0 ENERGY: 176800 226.6745 700.4908 304.2784 50.9100 -22787.5185 1588.7425 3.0416 0.0000 4381.1043 -15532.2764 315.7877 -15513.6866 -15513.9352 317.9686 PRESSURE: 176850 0 0 0 0 0 0 0 0 0 GPRESSURE: 176850 0 0 0 0 0 0 0 0 0 PRESSAVG: 176850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176850 0 0 0 0 0 0 0 0 0 ENERGY: 176850 234.9643 671.8959 324.3256 41.4750 -22942.9093 1716.1762 4.3458 0.0000 4415.3525 -15534.3740 318.2563 -15516.5979 -15514.3296 314.4326 PRESSURE: 176900 0 0 0 0 0 0 0 0 0 GPRESSURE: 176900 0 0 0 0 0 0 0 0 0 PRESSAVG: 176900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176900 0 0 0 0 0 0 0 0 0 ENERGY: 176900 220.2175 707.7591 314.7651 43.4978 -22864.6214 1673.0643 2.2825 0.0000 4370.1600 -15532.8751 314.9989 -15514.4671 -15514.4446 316.0604 PRESSURE: 176950 0 0 0 0 0 0 0 0 0 GPRESSURE: 176950 0 0 0 0 0 0 0 0 0 PRESSAVG: 176950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176950 0 0 0 0 0 0 0 0 0 ENERGY: 176950 212.5395 680.4622 314.7072 42.9996 -22835.7359 1693.1100 4.9440 0.0000 4354.2250 -15532.7485 313.8503 -15514.2634 -15514.5062 315.9044 PRESSURE: 177000 0 0 0 0 0 0 0 0 0 GPRESSURE: 177000 0 0 0 0 0 0 0 0 0 PRESSAVG: 177000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177000 0 0 0 0 0 0 0 0 0 TIMING: 177000 CPU: 25138.4, 0.141556/step Wall: 25165.5, 0.141537/step, 12.699 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 177000 238.1434 702.3086 314.6924 44.4132 -22821.3039 1645.4134 3.3985 0.0000 4341.2674 -15531.6672 312.9163 -15513.0354 -15514.4441 314.1010 PRESSURE: 177050 0 0 0 0 0 0 0 0 0 GPRESSURE: 177050 0 0 0 0 0 0 0 0 0 PRESSAVG: 177050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177050 0 0 0 0 0 0 0 0 0 ENERGY: 177050 231.4313 681.8580 317.8339 38.8577 -22747.3742 1535.7248 2.2684 0.0000 4405.0921 -15534.3080 317.5167 -15516.5827 -15514.9875 314.5638 PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 246.0299 753.5810 302.5360 48.0918 -22885.6030 1635.3207 3.8497 0.0000 4365.2670 -15530.9269 314.6462 -15512.0019 -15514.6390 315.8555 PRESSURE: 177150 0 0 0 0 0 0 0 0 0 GPRESSURE: 177150 0 0 0 0 0 0 0 0 0 PRESSAVG: 177150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177150 0 0 0 0 0 0 0 0 0 ENERGY: 177150 210.8967 710.4657 309.9089 53.4228 -22848.8478 1661.3750 3.6840 0.0000 4365.8553 -15533.2394 314.6886 -15515.0659 -15514.1482 315.1440 PRESSURE: 177200 0 0 0 0 0 0 0 0 0 GPRESSURE: 177200 0 0 0 0 0 0 0 0 0 PRESSAVG: 177200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177200 0 0 0 0 0 0 0 0 0 ENERGY: 177200 231.7340 702.0461 314.6834 38.7509 -22886.7532 1640.3617 3.4651 0.0000 4421.6230 -15534.0891 318.7083 -15515.9294 -15515.1599 314.2657 PRESSURE: 177250 0 0 0 0 0 0 0 0 0 GPRESSURE: 177250 0 0 0 0 0 0 0 0 0 PRESSAVG: 177250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177250 0 0 0 0 0 0 0 0 0 ENERGY: 177250 226.7198 703.4971 320.6225 40.5278 -22797.8653 1621.6430 5.6641 0.0000 4345.4720 -15533.7191 313.2194 -15515.2542 -15514.9727 315.6733 PRESSURE: 177300 0 0 0 0 0 0 0 0 0 GPRESSURE: 177300 0 0 0 0 0 0 0 0 0 PRESSAVG: 177300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177300 0 0 0 0 0 0 0 0 0 ENERGY: 177300 234.6038 694.8373 307.7781 40.3292 -22740.2053 1564.0883 5.4844 0.0000 4360.1302 -15532.9540 314.2759 -15514.3326 -15514.5645 313.2591 PRESSURE: 177350 0 0 0 0 0 0 0 0 0 GPRESSURE: 177350 0 0 0 0 0 0 0 0 0 PRESSAVG: 177350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177350 0 0 0 0 0 0 0 0 0 ENERGY: 177350 224.7905 715.9231 308.5967 40.2278 -22810.4816 1625.4205 4.9498 0.0000 4357.4467 -15533.1265 314.0825 -15514.3873 -15514.8669 313.5951 PRESSURE: 177400 0 0 0 0 0 0 0 0 0 GPRESSURE: 177400 0 0 0 0 0 0 0 0 0 PRESSAVG: 177400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177400 0 0 0 0 0 0 0 0 0 ENERGY: 177400 220.8819 708.3861 297.9606 45.0111 -22766.5263 1632.7820 1.8839 0.0000 4325.8984 -15533.7225 311.8085 -15515.2670 -15514.8365 311.1023 PRESSURE: 177450 0 0 0 0 0 0 0 0 0 GPRESSURE: 177450 0 0 0 0 0 0 0 0 0 PRESSAVG: 177450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177450 0 0 0 0 0 0 0 0 0 ENERGY: 177450 228.2460 693.2354 313.5277 41.4395 -22711.1572 1521.3645 4.8823 0.0000 4375.1747 -15533.2872 315.3603 -15514.8958 -15514.6382 312.5280 PRESSURE: 177500 0 0 0 0 0 0 0 0 0 GPRESSURE: 177500 0 0 0 0 0 0 0 0 0 PRESSAVG: 177500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177500 0 0 0 0 0 0 0 0 0 TIMING: 177500 CPU: 25209.3, 0.141812/step Wall: 25236.4, 0.141792/step, 12.7022 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 177500 229.9669 693.0442 306.1839 38.9831 -22842.0667 1691.3544 3.8855 0.0000 4346.8705 -15531.7781 313.3202 -15513.0561 -15514.3747 314.4826 PRESSURE: 177550 0 0 0 0 0 0 0 0 0 GPRESSURE: 177550 0 0 0 0 0 0 0 0 0 PRESSAVG: 177550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177550 0 0 0 0 0 0 0 0 0 ENERGY: 177550 213.4384 708.3075 313.9021 38.8419 -22732.6718 1584.5556 3.0950 0.0000 4337.0607 -15533.4705 312.6131 -15515.1559 -15515.0049 313.1216 PRESSURE: 177600 0 0 0 0 0 0 0 0 0 GPRESSURE: 177600 0 0 0 0 0 0 0 0 0 PRESSAVG: 177600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177600 0 0 0 0 0 0 0 0 0 ENERGY: 177600 252.0779 699.4085 312.1801 41.4588 -22835.8237 1598.1161 2.9392 0.0000 4396.2914 -15533.3517 316.8824 -15515.1802 -15514.8542 312.2630 PRESSURE: 177650 0 0 0 0 0 0 0 0 0 GPRESSURE: 177650 0 0 0 0 0 0 0 0 0 PRESSAVG: 177650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177650 0 0 0 0 0 0 0 0 0 ENERGY: 177650 226.3810 693.5189 308.5069 40.5282 -22787.8819 1610.0926 1.0311 0.0000 4374.2121 -15533.6113 315.2909 -15515.6732 -15514.9306 313.5872 PRESSURE: 177700 0 0 0 0 0 0 0 0 0 GPRESSURE: 177700 0 0 0 0 0 0 0 0 0 PRESSAVG: 177700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177700 0 0 0 0 0 0 0 0 0 ENERGY: 177700 229.7811 695.0028 310.4930 44.2268 -22767.6735 1581.2723 1.8447 0.0000 4371.4613 -15533.5914 315.0927 -15515.6934 -15515.1104 313.9350 PRESSURE: 177750 0 0 0 0 0 0 0 0 0 GPRESSURE: 177750 0 0 0 0 0 0 0 0 0 PRESSAVG: 177750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177750 0 0 0 0 0 0 0 0 0 ENERGY: 177750 211.0733 709.1126 313.6033 39.3932 -22816.2995 1638.7619 9.5755 0.0000 4360.7726 -15534.0071 314.3222 -15516.1808 -15514.9948 314.4211 PRESSURE: 177800 0 0 0 0 0 0 0 0 0 GPRESSURE: 177800 0 0 0 0 0 0 0 0 0 PRESSAVG: 177800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177800 0 0 0 0 0 0 0 0 0 ENERGY: 177800 237.8695 697.9554 301.3888 44.2723 -22736.0282 1530.6702 3.0414 0.0000 4387.6725 -15533.1582 316.2612 -15515.0790 -15514.7834 313.1592 PRESSURE: 177850 0 0 0 0 0 0 0 0 0 GPRESSURE: 177850 0 0 0 0 0 0 0 0 0 PRESSAVG: 177850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177850 0 0 0 0 0 0 0 0 0 ENERGY: 177850 228.8448 669.4781 292.8187 46.7755 -22891.8665 1682.0909 2.1106 0.0000 4436.0369 -15533.7110 319.7472 -15515.5635 -15515.3375 315.3525 PRESSURE: 177900 0 0 0 0 0 0 0 0 0 GPRESSURE: 177900 0 0 0 0 0 0 0 0 0 PRESSAVG: 177900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177900 0 0 0 0 0 0 0 0 0 ENERGY: 177900 227.3692 723.2978 300.3979 40.3785 -22746.4624 1563.6082 3.6605 0.0000 4356.3463 -15531.4041 314.0032 -15512.8099 -15514.5483 314.3455 PRESSURE: 177950 0 0 0 0 0 0 0 0 0 GPRESSURE: 177950 0 0 0 0 0 0 0 0 0 PRESSAVG: 177950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177950 0 0 0 0 0 0 0 0 0 ENERGY: 177950 213.2427 709.5720 305.3739 46.1777 -22776.8597 1556.8060 3.6898 0.0000 4408.2618 -15533.7358 317.7452 -15515.7675 -15514.6750 315.5675 PRESSURE: 178000 0 0 0 0 0 0 0 0 0 GPRESSURE: 178000 0 0 0 0 0 0 0 0 0 PRESSAVG: 178000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178000 0 0 0 0 0 0 0 0 0 TIMING: 178000 CPU: 25280.4, 0.142298/step Wall: 25307.5, 0.14228/step, 12.7262 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 178000 234.1543 693.9311 312.1484 48.5530 -22817.4707 1629.1826 5.0748 0.0000 4361.8032 -15532.6233 314.3965 -15514.3027 -15514.6265 314.5405 PRESSURE: 178050 0 0 0 0 0 0 0 0 0 GPRESSURE: 178050 0 0 0 0 0 0 0 0 0 PRESSAVG: 178050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178050 0 0 0 0 0 0 0 0 0 ENERGY: 178050 237.2996 706.9464 310.4863 45.6700 -22813.9753 1580.8802 5.5186 0.0000 4392.7249 -15534.4493 316.6253 -15516.9756 -15514.5791 314.8054 PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 232.1810 724.9111 308.7636 49.2041 -22792.0194 1591.7473 2.1555 0.0000 4350.5285 -15532.5285 313.5838 -15514.2761 -15514.9141 313.5728 PRESSURE: 178150 0 0 0 0 0 0 0 0 0 GPRESSURE: 178150 0 0 0 0 0 0 0 0 0 PRESSAVG: 178150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178150 0 0 0 0 0 0 0 0 0 ENERGY: 178150 249.1807 696.6258 310.4715 36.7718 -22792.7855 1618.7726 3.3839 0.0000 4345.9299 -15531.6493 313.2524 -15513.0526 -15514.9180 314.1352 PRESSURE: 178200 0 0 0 0 0 0 0 0 0 GPRESSURE: 178200 0 0 0 0 0 0 0 0 0 PRESSAVG: 178200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178200 0 0 0 0 0 0 0 0 0 ENERGY: 178200 256.5060 686.0808 309.5077 38.9209 -22840.8602 1601.7287 4.3898 0.0000 4410.3489 -15533.3775 317.8957 -15515.5224 -15514.2714 314.3668 PRESSURE: 178250 0 0 0 0 0 0 0 0 0 GPRESSURE: 178250 0 0 0 0 0 0 0 0 0 PRESSAVG: 178250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178250 0 0 0 0 0 0 0 0 0 ENERGY: 178250 238.3594 720.3631 303.5069 46.3720 -22829.1769 1644.1217 5.0995 0.0000 4339.2588 -15532.0954 312.7715 -15513.8940 -15514.6690 313.3126 PRESSURE: 178300 0 0 0 0 0 0 0 0 0 GPRESSURE: 178300 0 0 0 0 0 0 0 0 0 PRESSAVG: 178300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178300 0 0 0 0 0 0 0 0 0 ENERGY: 178300 242.4749 717.0486 316.7450 44.8902 -22924.4605 1657.8757 6.4226 0.0000 4406.1601 -15532.8434 317.5937 -15514.5521 -15515.0558 315.6107 PRESSURE: 178350 0 0 0 0 0 0 0 0 0 GPRESSURE: 178350 0 0 0 0 0 0 0 0 0 PRESSAVG: 178350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178350 0 0 0 0 0 0 0 0 0 ENERGY: 178350 218.3466 700.6943 311.8125 38.7361 -22829.6318 1579.0882 4.3627 0.0000 4443.2733 -15533.3181 320.2688 -15515.2706 -15514.9339 316.0080 PRESSURE: 178400 0 0 0 0 0 0 0 0 0 GPRESSURE: 178400 0 0 0 0 0 0 0 0 0 PRESSAVG: 178400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178400 0 0 0 0 0 0 0 0 0 ENERGY: 178400 240.8294 721.9250 320.8997 43.3560 -22788.3451 1558.7941 4.9369 0.0000 4365.6968 -15531.9073 314.6772 -15513.5598 -15514.5056 315.4017 PRESSURE: 178450 0 0 0 0 0 0 0 0 0 GPRESSURE: 178450 0 0 0 0 0 0 0 0 0 PRESSAVG: 178450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178450 0 0 0 0 0 0 0 0 0 ENERGY: 178450 250.0813 682.5354 311.1550 40.1886 -22842.3326 1626.0114 4.7345 0.0000 4394.3545 -15533.2719 316.7428 -15515.3303 -15514.5874 314.7507 PRESSURE: 178500 0 0 0 0 0 0 0 0 0 GPRESSURE: 178500 0 0 0 0 0 0 0 0 0 PRESSAVG: 178500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178500 0 0 0 0 0 0 0 0 0 TIMING: 178500 CPU: 25351.7, 0.14249/step Wall: 25379.1, 0.143119/step, 12.7813 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 178500 226.5326 712.8172 309.9530 43.6899 -22852.9582 1669.6352 3.7951 0.0000 4354.3953 -15532.1399 313.8626 -15513.5872 -15515.0124 315.2535 PRESSURE: 178550 0 0 0 0 0 0 0 0 0 GPRESSURE: 178550 0 0 0 0 0 0 0 0 0 PRESSAVG: 178550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178550 0 0 0 0 0 0 0 0 0 ENERGY: 178550 235.7966 707.3627 308.5346 40.7461 -22831.9946 1629.5402 3.1302 0.0000 4374.1133 -15532.7709 315.2838 -15514.4490 -15514.6641 316.1323 PRESSURE: 178600 0 0 0 0 0 0 0 0 0 GPRESSURE: 178600 0 0 0 0 0 0 0 0 0 PRESSAVG: 178600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178600 0 0 0 0 0 0 0 0 0 ENERGY: 178600 247.3245 675.2738 319.2948 42.0153 -22806.4152 1604.4288 4.4920 0.0000 4379.0312 -15534.5547 315.6383 -15516.9402 -15514.6704 317.0900 PRESSURE: 178650 0 0 0 0 0 0 0 0 0 GPRESSURE: 178650 0 0 0 0 0 0 0 0 0 PRESSAVG: 178650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178650 0 0 0 0 0 0 0 0 0 ENERGY: 178650 245.0333 672.9469 313.6607 44.2166 -22725.8406 1561.6149 1.7032 0.0000 4354.5568 -15532.1081 313.8742 -15513.6092 -15514.7940 313.9481 PRESSURE: 178700 0 0 0 0 0 0 0 0 0 GPRESSURE: 178700 0 0 0 0 0 0 0 0 0 PRESSAVG: 178700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178700 0 0 0 0 0 0 0 0 0 ENERGY: 178700 230.8584 718.2784 314.2599 39.3420 -22808.8232 1661.7275 4.8781 0.0000 4307.6668 -15531.8121 310.4944 -15513.2782 -15514.1287 313.6485 PRESSURE: 178750 0 0 0 0 0 0 0 0 0 GPRESSURE: 178750 0 0 0 0 0 0 0 0 0 PRESSAVG: 178750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178750 0 0 0 0 0 0 0 0 0 ENERGY: 178750 215.8364 732.7161 299.7455 38.2074 -22743.0260 1532.2818 4.8998 0.0000 4387.4384 -15531.9008 316.2443 -15513.3850 -15514.4568 315.0082 PRESSURE: 178800 0 0 0 0 0 0 0 0 0 GPRESSURE: 178800 0 0 0 0 0 0 0 0 0 PRESSAVG: 178800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178800 0 0 0 0 0 0 0 0 0 ENERGY: 178800 243.9106 717.6401 323.5701 36.4167 -22885.3121 1644.6328 5.2470 0.0000 4380.5889 -15533.3059 315.7506 -15515.1046 -15514.8832 314.3508 PRESSURE: 178850 0 0 0 0 0 0 0 0 0 GPRESSURE: 178850 0 0 0 0 0 0 0 0 0 PRESSAVG: 178850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178850 0 0 0 0 0 0 0 0 0 ENERGY: 178850 204.2475 661.7172 323.6289 48.8060 -22933.8400 1700.7202 4.9197 0.0000 4454.7543 -15535.0460 321.0964 -15517.4583 -15514.8355 316.8212 PRESSURE: 178900 0 0 0 0 0 0 0 0 0 GPRESSURE: 178900 0 0 0 0 0 0 0 0 0 PRESSAVG: 178900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178900 0 0 0 0 0 0 0 0 0 ENERGY: 178900 220.5061 735.0406 315.7257 41.3860 -22830.5545 1616.1210 3.4137 0.0000 4366.7015 -15531.6598 314.7496 -15513.2846 -15514.4148 314.7652 PRESSURE: 178950 0 0 0 0 0 0 0 0 0 GPRESSURE: 178950 0 0 0 0 0 0 0 0 0 PRESSAVG: 178950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178950 0 0 0 0 0 0 0 0 0 ENERGY: 178950 231.9082 700.1890 306.4338 34.6814 -22689.0325 1573.2049 4.0430 0.0000 4305.3852 -15533.1871 310.3299 -15515.1601 -15514.7685 313.0124 PRESSURE: 179000 0 0 0 0 0 0 0 0 0 GPRESSURE: 179000 0 0 0 0 0 0 0 0 0 PRESSAVG: 179000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179000 0 0 0 0 0 0 0 0 0 TIMING: 179000 CPU: 25422.3, 0.141361/step Wall: 25449.8, 0.14134/step, 12.6028 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 179000 226.4203 740.2775 303.9640 44.4012 -22810.7949 1615.2740 6.3239 0.0000 4340.8817 -15533.2522 312.8885 -15515.1733 -15514.3347 313.9566 PRESSURE: 179050 0 0 0 0 0 0 0 0 0 GPRESSURE: 179050 0 0 0 0 0 0 0 0 0 PRESSAVG: 179050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179050 0 0 0 0 0 0 0 0 0 ENERGY: 179050 214.6607 682.3625 303.1721 41.5868 -22759.0910 1598.5277 3.8520 0.0000 4381.6592 -15533.2700 315.8277 -15515.3535 -15514.4089 315.3361 PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 228.6821 702.7204 293.3936 40.7783 -22688.8572 1532.0007 5.3772 0.0000 4352.8767 -15533.0282 313.7531 -15514.8836 -15514.5391 311.7565 PRESSURE: 179150 0 0 0 0 0 0 0 0 0 GPRESSURE: 179150 0 0 0 0 0 0 0 0 0 PRESSAVG: 179150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179150 0 0 0 0 0 0 0 0 0 ENERGY: 179150 231.8913 670.7851 291.2030 43.2790 -22806.1358 1614.7807 4.5057 0.0000 4416.2750 -15533.4160 318.3228 -15515.3591 -15514.8000 316.3341 PRESSURE: 179200 0 0 0 0 0 0 0 0 0 GPRESSURE: 179200 0 0 0 0 0 0 0 0 0 PRESSAVG: 179200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179200 0 0 0 0 0 0 0 0 0 ENERGY: 179200 262.9242 691.8879 296.0027 42.0799 -22913.2671 1700.5293 4.1274 0.0000 4383.2393 -15532.4764 315.9416 -15513.8842 -15514.5073 315.7931 PRESSURE: 179250 0 0 0 0 0 0 0 0 0 GPRESSURE: 179250 0 0 0 0 0 0 0 0 0 PRESSAVG: 179250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179250 0 0 0 0 0 0 0 0 0 ENERGY: 179250 227.1697 698.4999 307.7588 47.1237 -22870.9547 1609.4351 4.9409 0.0000 4442.0707 -15533.9558 320.1821 -15515.9110 -15514.3948 319.0718 PRESSURE: 179300 0 0 0 0 0 0 0 0 0 GPRESSURE: 179300 0 0 0 0 0 0 0 0 0 PRESSAVG: 179300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179300 0 0 0 0 0 0 0 0 0 ENERGY: 179300 248.3774 674.9190 301.0241 42.5668 -22810.5297 1593.2862 4.5853 0.0000 4412.1053 -15533.6657 318.0223 -15515.5896 -15514.8772 314.0233 PRESSURE: 179350 0 0 0 0 0 0 0 0 0 GPRESSURE: 179350 0 0 0 0 0 0 0 0 0 PRESSAVG: 179350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179350 0 0 0 0 0 0 0 0 0 ENERGY: 179350 231.0543 696.5772 303.8143 44.7203 -22759.3933 1594.5566 1.1309 0.0000 4355.6685 -15531.8711 313.9543 -15513.2410 -15514.1803 316.3283 PRESSURE: 179400 0 0 0 0 0 0 0 0 0 GPRESSURE: 179400 0 0 0 0 0 0 0 0 0 PRESSAVG: 179400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179400 0 0 0 0 0 0 0 0 0 ENERGY: 179400 236.4213 691.6240 323.4508 39.3371 -22629.6486 1496.7471 2.1440 0.0000 4307.1062 -15532.8182 310.4540 -15514.5892 -15514.3254 316.6349 PRESSURE: 179450 0 0 0 0 0 0 0 0 0 GPRESSURE: 179450 0 0 0 0 0 0 0 0 0 PRESSAVG: 179450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179450 0 0 0 0 0 0 0 0 0 ENERGY: 179450 230.3195 704.3336 304.8656 47.3541 -22906.8252 1662.5922 3.5249 0.0000 4421.1129 -15532.7223 318.6715 -15514.2145 -15514.7372 314.5171 PRESSURE: 179500 0 0 0 0 0 0 0 0 0 GPRESSURE: 179500 0 0 0 0 0 0 0 0 0 PRESSAVG: 179500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179500 0 0 0 0 0 0 0 0 0 TIMING: 179500 CPU: 25493.6, 0.142564/step Wall: 25521.1, 0.142544/step, 12.6904 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 179500 228.9424 731.3167 308.5245 39.5871 -22846.2534 1645.4130 3.7114 0.0000 4356.1329 -15532.6254 313.9878 -15514.1548 -15514.7712 316.1383 PRESSURE: 179550 0 0 0 0 0 0 0 0 0 GPRESSURE: 179550 0 0 0 0 0 0 0 0 0 PRESSAVG: 179550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179550 0 0 0 0 0 0 0 0 0 ENERGY: 179550 227.3862 703.9933 300.2734 38.4865 -22829.5602 1557.8590 4.1528 0.0000 4463.2510 -15534.1580 321.7088 -15516.1249 -15514.9422 316.6424 PRESSURE: 179600 0 0 0 0 0 0 0 0 0 GPRESSURE: 179600 0 0 0 0 0 0 0 0 0 PRESSAVG: 179600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179600 0 0 0 0 0 0 0 0 0 ENERGY: 179600 249.6461 718.4870 304.1583 45.2208 -22852.5141 1612.2803 8.9487 0.0000 4381.1283 -15532.6447 315.7895 -15514.3631 -15514.4977 316.9039 PRESSURE: 179650 0 0 0 0 0 0 0 0 0 GPRESSURE: 179650 0 0 0 0 0 0 0 0 0 PRESSAVG: 179650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179650 0 0 0 0 0 0 0 0 0 ENERGY: 179650 252.0848 680.9364 307.0834 41.8370 -22774.4516 1591.5057 3.1215 0.0000 4363.7852 -15534.0976 314.5394 -15516.2175 -15514.5455 316.3295 PRESSURE: 179700 0 0 0 0 0 0 0 0 0 GPRESSURE: 179700 0 0 0 0 0 0 0 0 0 PRESSAVG: 179700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179700 0 0 0 0 0 0 0 0 0 ENERGY: 179700 244.1498 732.4538 310.1912 38.9633 -22755.9044 1559.8327 5.0960 0.0000 4332.9120 -15532.3057 312.3140 -15514.0262 -15514.0616 312.9643 PRESSURE: 179750 0 0 0 0 0 0 0 0 0 GPRESSURE: 179750 0 0 0 0 0 0 0 0 0 PRESSAVG: 179750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179750 0 0 0 0 0 0 0 0 0 ENERGY: 179750 248.5724 708.5104 306.9637 49.5592 -22758.1550 1534.6715 3.7526 0.0000 4373.1401 -15532.9853 315.2137 -15514.7227 -15514.6974 312.8419 PRESSURE: 179800 0 0 0 0 0 0 0 0 0 GPRESSURE: 179800 0 0 0 0 0 0 0 0 0 PRESSAVG: 179800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179800 0 0 0 0 0 0 0 0 0 ENERGY: 179800 255.9788 694.5705 308.0857 48.1285 -22703.8229 1564.2263 2.6882 0.0000 4298.2270 -15531.9180 309.8140 -15513.3438 -15514.3447 310.3572 PRESSURE: 179850 0 0 0 0 0 0 0 0 0 GPRESSURE: 179850 0 0 0 0 0 0 0 0 0 PRESSAVG: 179850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179850 0 0 0 0 0 0 0 0 0 ENERGY: 179850 239.1531 716.6915 303.6989 41.4767 -22851.4017 1652.7342 5.7912 0.0000 4359.7878 -15532.0683 314.2512 -15513.3111 -15514.7673 312.7727 PRESSURE: 179900 0 0 0 0 0 0 0 0 0 GPRESSURE: 179900 0 0 0 0 0 0 0 0 0 PRESSAVG: 179900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179900 0 0 0 0 0 0 0 0 0 ENERGY: 179900 255.4631 716.2602 318.2203 42.1708 -22928.5892 1689.3030 1.3559 0.0000 4373.7939 -15532.0219 315.2608 -15513.1126 -15515.0128 316.2368 PRESSURE: 179950 0 0 0 0 0 0 0 0 0 GPRESSURE: 179950 0 0 0 0 0 0 0 0 0 PRESSAVG: 179950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179950 0 0 0 0 0 0 0 0 0 ENERGY: 179950 226.9884 694.8545 289.0377 41.2136 -22937.3480 1691.1328 3.5426 0.0000 4455.5290 -15535.0494 321.1522 -15517.0013 -15515.2004 316.4270 PRESSURE: 180000 0 0 0 0 0 0 0 0 0 GPRESSURE: 180000 0 0 0 0 0 0 0 0 0 PRESSAVG: 180000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180000 0 0 0 0 0 0 0 0 0 TIMING: 180000 CPU: 25564.4, 0.14156/step Wall: 25591.8, 0.14154/step, 12.5814 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 180000 226.0411 715.5039 306.8344 43.9863 -22686.4792 1482.5965 3.1354 0.0000 4375.0579 -15533.3237 315.3519 -15515.1883 -15514.3211 314.0820 PRESSURE: 180050 0 0 0 0 0 0 0 0 0 GPRESSURE: 180050 0 0 0 0 0 0 0 0 0 PRESSAVG: 180050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180050 0 0 0 0 0 0 0 0 0 ENERGY: 180050 260.4352 720.6306 293.7297 50.2192 -22620.3001 1513.8166 3.2982 0.0000 4246.1630 -15532.0077 306.0612 -15513.3034 -15514.5457 310.8086 PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 228.3187 736.9047 290.8519 40.6635 -22830.5905 1616.9411 7.3045 0.0000 4376.7962 -15532.8099 315.4772 -15514.1934 -15515.0834 310.8146 PRESSURE: 180150 0 0 0 0 0 0 0 0 0 GPRESSURE: 180150 0 0 0 0 0 0 0 0 0 PRESSAVG: 180150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180150 0 0 0 0 0 0 0 0 0 ENERGY: 180150 253.0883 718.3450 303.7600 42.6809 -23006.2189 1759.6923 3.6937 0.0000 4392.4448 -15532.5140 316.6051 -15513.8227 -15514.1692 315.9219 PRESSURE: 180200 0 0 0 0 0 0 0 0 0 GPRESSURE: 180200 0 0 0 0 0 0 0 0 0 PRESSAVG: 180200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180200 0 0 0 0 0 0 0 0 0 ENERGY: 180200 231.6578 699.5060 300.3461 49.5658 -22821.3217 1610.4773 2.5228 0.0000 4393.8423 -15533.4035 316.7059 -15515.4906 -15513.8746 316.7171 PRESSURE: 180250 0 0 0 0 0 0 0 0 0 GPRESSURE: 180250 0 0 0 0 0 0 0 0 0 PRESSAVG: 180250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180250 0 0 0 0 0 0 0 0 0 ENERGY: 180250 237.4719 736.9355 306.5820 40.3252 -22850.9080 1637.2685 9.1673 0.0000 4350.6075 -15532.5502 313.5895 -15514.0697 -15514.8305 314.9493 PRESSURE: 180300 0 0 0 0 0 0 0 0 0 GPRESSURE: 180300 0 0 0 0 0 0 0 0 0 PRESSAVG: 180300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180300 0 0 0 0 0 0 0 0 0 ENERGY: 180300 235.5671 702.6325 298.1448 32.9308 -22742.7006 1578.7501 3.5832 0.0000 4357.0879 -15534.0044 314.0566 -15516.3103 -15513.9872 314.5421 PRESSURE: 180350 0 0 0 0 0 0 0 0 0 GPRESSURE: 180350 0 0 0 0 0 0 0 0 0 PRESSAVG: 180350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180350 0 0 0 0 0 0 0 0 0 ENERGY: 180350 219.6843 726.3734 309.6971 48.6016 -22847.8130 1676.3557 4.2732 0.0000 4330.0932 -15532.7344 312.1109 -15514.3466 -15514.4929 313.9414 PRESSURE: 180400 0 0 0 0 0 0 0 0 0 GPRESSURE: 180400 0 0 0 0 0 0 0 0 0 PRESSAVG: 180400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180400 0 0 0 0 0 0 0 0 0 ENERGY: 180400 238.5266 702.5264 315.8475 41.1410 -22722.9378 1553.5753 3.5657 0.0000 4334.7225 -15533.0329 312.4445 -15514.7878 -15514.4128 314.2910 PRESSURE: 180450 0 0 0 0 0 0 0 0 0 GPRESSURE: 180450 0 0 0 0 0 0 0 0 0 PRESSAVG: 180450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180450 0 0 0 0 0 0 0 0 0 ENERGY: 180450 235.9345 686.2676 307.8899 46.1114 -22755.7813 1604.1196 4.2310 0.0000 4338.7793 -15532.4481 312.7370 -15514.1061 -15514.3785 314.3856 PRESSURE: 180500 0 0 0 0 0 0 0 0 0 GPRESSURE: 180500 0 0 0 0 0 0 0 0 0 PRESSAVG: 180500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180500 0 0 0 0 0 0 0 0 0 TIMING: 180500 CPU: 25635, 0.141277/step Wall: 25662.8, 0.141919/step, 12.5953 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 180500 218.3243 700.1912 297.3567 36.1914 -22844.0146 1671.4721 6.9623 0.0000 4379.5612 -15533.9553 315.6765 -15516.1868 -15514.5467 312.8417 PRESSURE: 180550 0 0 0 0 0 0 0 0 0 GPRESSURE: 180550 0 0 0 0 0 0 0 0 0 PRESSAVG: 180550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180550 0 0 0 0 0 0 0 0 0 ENERGY: 180550 239.6608 741.8357 293.0146 45.2396 -22822.9215 1654.2188 3.3701 0.0000 4313.9507 -15531.6313 310.9473 -15513.0614 -15514.5074 314.7288 PRESSURE: 180600 0 0 0 0 0 0 0 0 0 GPRESSURE: 180600 0 0 0 0 0 0 0 0 0 PRESSAVG: 180600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180600 0 0 0 0 0 0 0 0 0 ENERGY: 180600 216.7095 639.9641 301.7856 36.2306 -22712.7781 1577.2643 5.3492 0.0000 4400.2793 -15535.1954 317.1698 -15517.7466 -15514.7944 311.8932 PRESSURE: 180650 0 0 0 0 0 0 0 0 0 GPRESSURE: 180650 0 0 0 0 0 0 0 0 0 PRESSAVG: 180650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180650 0 0 0 0 0 0 0 0 0 ENERGY: 180650 235.2018 712.4133 317.1244 39.2022 -22896.9396 1687.3121 5.3914 0.0000 4368.1098 -15532.1846 314.8511 -15513.5702 -15514.6326 312.9922 PRESSURE: 180700 0 0 0 0 0 0 0 0 0 GPRESSURE: 180700 0 0 0 0 0 0 0 0 0 PRESSAVG: 180700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180700 0 0 0 0 0 0 0 0 0 ENERGY: 180700 212.4424 731.2700 296.9339 37.9098 -22786.9558 1666.4716 3.6164 0.0000 4304.7432 -15533.5684 310.2837 -15515.5864 -15514.2945 312.0737 PRESSURE: 180750 0 0 0 0 0 0 0 0 0 GPRESSURE: 180750 0 0 0 0 0 0 0 0 0 PRESSAVG: 180750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180750 0 0 0 0 0 0 0 0 0 ENERGY: 180750 218.6230 694.5211 304.5355 45.5809 -22720.4302 1561.4612 2.8339 0.0000 4359.7494 -15533.1252 314.2485 -15515.0636 -15514.5727 312.0209 PRESSURE: 180800 0 0 0 0 0 0 0 0 0 GPRESSURE: 180800 0 0 0 0 0 0 0 0 0 PRESSAVG: 180800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180800 0 0 0 0 0 0 0 0 0 ENERGY: 180800 249.1255 716.9469 304.2772 47.5615 -22687.1778 1546.1732 5.0566 0.0000 4284.8699 -15533.1671 308.8512 -15515.1319 -15514.1931 313.0892 PRESSURE: 180850 0 0 0 0 0 0 0 0 0 GPRESSURE: 180850 0 0 0 0 0 0 0 0 0 PRESSAVG: 180850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180850 0 0 0 0 0 0 0 0 0 ENERGY: 180850 220.1063 692.3636 286.7640 43.9063 -22845.9376 1692.7990 2.7986 0.0000 4374.0020 -15533.1978 315.2758 -15514.6121 -15515.1883 311.9351 PRESSURE: 180900 0 0 0 0 0 0 0 0 0 GPRESSURE: 180900 0 0 0 0 0 0 0 0 0 PRESSAVG: 180900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180900 0 0 0 0 0 0 0 0 0 ENERGY: 180900 238.9153 709.1108 297.8108 36.7479 -22745.1779 1533.2794 4.1449 0.0000 4389.9738 -15535.1950 316.4270 -15517.3654 -15514.8621 311.1093 PRESSURE: 180950 0 0 0 0 0 0 0 0 0 GPRESSURE: 180950 0 0 0 0 0 0 0 0 0 PRESSAVG: 180950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180950 0 0 0 0 0 0 0 0 0 ENERGY: 180950 260.6362 686.3223 305.5161 37.7806 -22808.6933 1672.7240 2.6597 0.0000 4310.2269 -15532.8275 310.6789 -15514.2959 -15514.8621 312.2449 PRESSURE: 181000 0 0 0 0 0 0 0 0 0 GPRESSURE: 181000 0 0 0 0 0 0 0 0 0 PRESSAVG: 181000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181000 0 0 0 0 0 0 0 0 0 TIMING: 181000 CPU: 25705.9, 0.141754/step Wall: 25733.6, 0.141735/step, 12.5593 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 181000 250.1211 678.6653 283.7986 36.9518 -22683.1977 1536.8921 4.0948 0.0000 4360.4263 -15532.2476 314.2973 -15513.7433 -15514.2922 314.6297 PRESSURE: 181050 0 0 0 0 0 0 0 0 0 GPRESSURE: 181050 0 0 0 0 0 0 0 0 0 PRESSAVG: 181050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181050 0 0 0 0 0 0 0 0 0 ENERGY: 181050 237.2829 721.5099 289.0398 35.4036 -22753.6835 1577.9501 3.1465 0.0000 4356.5832 -15532.7674 314.0202 -15514.2240 -15514.7827 315.6023 PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 226.5617 723.2424 291.4885 36.9541 -22628.4436 1508.1348 3.8790 0.0000 4305.4408 -15532.7423 310.3339 -15514.2767 -15514.4675 313.2701 PRESSURE: 181150 0 0 0 0 0 0 0 0 0 GPRESSURE: 181150 0 0 0 0 0 0 0 0 0 PRESSAVG: 181150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181150 0 0 0 0 0 0 0 0 0 ENERGY: 181150 228.9148 718.6130 300.3615 41.1560 -22762.8945 1565.1632 6.7149 0.0000 4369.1986 -15532.7724 314.9296 -15514.1268 -15514.9068 312.5546 PRESSURE: 181200 0 0 0 0 0 0 0 0 0 GPRESSURE: 181200 0 0 0 0 0 0 0 0 0 PRESSAVG: 181200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181200 0 0 0 0 0 0 0 0 0 ENERGY: 181200 237.8831 700.1776 301.5318 38.0328 -22765.4427 1623.3420 4.3419 0.0000 4326.7407 -15533.3928 311.8692 -15515.0228 -15514.3072 315.7873 PRESSURE: 181250 0 0 0 0 0 0 0 0 0 GPRESSURE: 181250 0 0 0 0 0 0 0 0 0 PRESSAVG: 181250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181250 0 0 0 0 0 0 0 0 0 ENERGY: 181250 221.3111 700.0403 307.9295 37.4690 -22839.9358 1682.9961 2.6936 0.0000 4356.3801 -15531.1160 314.0056 -15511.9196 -15514.3486 315.4596 PRESSURE: 181300 0 0 0 0 0 0 0 0 0 GPRESSURE: 181300 0 0 0 0 0 0 0 0 0 PRESSAVG: 181300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181300 0 0 0 0 0 0 0 0 0 ENERGY: 181300 239.3512 715.8332 299.3397 33.1856 -22840.2037 1575.0606 6.2598 0.0000 4437.3825 -15533.7911 319.8442 -15515.7106 -15514.3140 316.0610 PRESSURE: 181350 0 0 0 0 0 0 0 0 0 GPRESSURE: 181350 0 0 0 0 0 0 0 0 0 PRESSAVG: 181350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181350 0 0 0 0 0 0 0 0 0 ENERGY: 181350 233.1889 688.9825 292.2092 43.3915 -22856.6976 1641.7395 6.1283 0.0000 4416.8795 -15534.1782 318.3664 -15516.2381 -15514.5267 316.3867 PRESSURE: 181400 0 0 0 0 0 0 0 0 0 GPRESSURE: 181400 0 0 0 0 0 0 0 0 0 PRESSAVG: 181400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181400 0 0 0 0 0 0 0 0 0 ENERGY: 181400 226.1379 707.9427 322.2722 33.4378 -22746.5093 1578.1102 3.2016 0.0000 4343.2948 -15532.1121 313.0624 -15513.5916 -15514.5134 315.2529 PRESSURE: 181450 0 0 0 0 0 0 0 0 0 GPRESSURE: 181450 0 0 0 0 0 0 0 0 0 PRESSAVG: 181450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181450 0 0 0 0 0 0 0 0 0 ENERGY: 181450 246.1967 713.0074 315.4566 31.2754 -22920.3180 1656.0768 2.6763 0.0000 4421.8137 -15533.8150 318.7220 -15515.5094 -15514.8034 316.0834 PRESSURE: 181500 0 0 0 0 0 0 0 0 0 GPRESSURE: 181500 0 0 0 0 0 0 0 0 0 PRESSAVG: 181500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181500 0 0 0 0 0 0 0 0 0 TIMING: 181500 CPU: 25776.9, 0.141958/step Wall: 25804.6, 0.141937/step, 12.5575 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 181500 229.4454 712.8614 294.4702 34.4414 -22756.3716 1580.0752 3.1830 0.0000 4369.7427 -15532.1524 314.9688 -15513.2862 -15514.4793 315.9719 PRESSURE: 181550 0 0 0 0 0 0 0 0 0 GPRESSURE: 181550 0 0 0 0 0 0 0 0 0 PRESSAVG: 181550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181550 0 0 0 0 0 0 0 0 0 ENERGY: 181550 249.4181 738.6753 308.1412 33.8117 -22725.7778 1559.7025 4.6261 0.0000 4298.5371 -15532.8659 309.8363 -15514.7203 -15513.7893 311.8685 PRESSURE: 181600 0 0 0 0 0 0 0 0 0 GPRESSURE: 181600 0 0 0 0 0 0 0 0 0 PRESSAVG: 181600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181600 0 0 0 0 0 0 0 0 0 ENERGY: 181600 236.1660 742.9150 304.6274 44.7213 -22753.0088 1571.8159 2.4445 0.0000 4318.3657 -15531.9529 311.2656 -15513.4281 -15514.3171 311.8669 PRESSURE: 181650 0 0 0 0 0 0 0 0 0 GPRESSURE: 181650 0 0 0 0 0 0 0 0 0 PRESSAVG: 181650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181650 0 0 0 0 0 0 0 0 0 ENERGY: 181650 228.2068 709.2525 284.3158 38.4683 -22836.9680 1609.2129 6.9270 0.0000 4427.5346 -15533.0501 319.1344 -15514.7582 -15514.2168 318.4627 PRESSURE: 181700 0 0 0 0 0 0 0 0 0 GPRESSURE: 181700 0 0 0 0 0 0 0 0 0 PRESSAVG: 181700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181700 0 0 0 0 0 0 0 0 0 ENERGY: 181700 231.8646 729.8907 310.5742 39.0236 -22791.9848 1582.4335 4.5135 0.0000 4360.8404 -15532.8443 314.3271 -15514.5388 -15514.1879 316.6925 PRESSURE: 181750 0 0 0 0 0 0 0 0 0 GPRESSURE: 181750 0 0 0 0 0 0 0 0 0 PRESSAVG: 181750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181750 0 0 0 0 0 0 0 0 0 ENERGY: 181750 225.7544 716.4791 304.5675 45.7387 -22748.1930 1524.4554 5.3154 0.0000 4391.8283 -15534.0541 316.5607 -15516.1438 -15514.3105 313.3860 PRESSURE: 181800 0 0 0 0 0 0 0 0 0 GPRESSURE: 181800 0 0 0 0 0 0 0 0 0 PRESSAVG: 181800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181800 0 0 0 0 0 0 0 0 0 ENERGY: 181800 246.4465 729.7479 295.1077 43.7779 -22793.9832 1624.5510 4.3083 0.0000 4317.3547 -15532.6892 311.1927 -15514.2684 -15514.6495 313.2593 PRESSURE: 181850 0 0 0 0 0 0 0 0 0 GPRESSURE: 181850 0 0 0 0 0 0 0 0 0 PRESSAVG: 181850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181850 0 0 0 0 0 0 0 0 0 ENERGY: 181850 230.0813 719.3660 303.5921 39.9229 -22791.9278 1625.1668 3.3795 0.0000 4337.4269 -15532.9923 312.6395 -15514.5963 -15514.8453 311.9414 PRESSURE: 181900 0 0 0 0 0 0 0 0 0 GPRESSURE: 181900 0 0 0 0 0 0 0 0 0 PRESSAVG: 181900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181900 0 0 0 0 0 0 0 0 0 ENERGY: 181900 246.4233 747.2098 288.4510 46.0239 -22739.7472 1556.2119 3.9284 0.0000 4319.9351 -15531.5638 311.3787 -15512.7947 -15514.5013 312.2011 PRESSURE: 181950 0 0 0 0 0 0 0 0 0 GPRESSURE: 181950 0 0 0 0 0 0 0 0 0 PRESSAVG: 181950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181950 0 0 0 0 0 0 0 0 0 ENERGY: 181950 223.9869 725.4841 303.3841 42.3028 -22727.6567 1536.2744 2.5757 0.0000 4359.6431 -15534.0057 314.2408 -15515.8845 -15514.5204 313.7680 PRESSURE: 182000 0 0 0 0 0 0 0 0 0 GPRESSURE: 182000 0 0 0 0 0 0 0 0 0 PRESSAVG: 182000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182000 0 0 0 0 0 0 0 0 0 TIMING: 182000 CPU: 25848, 0.14217/step Wall: 25875.7, 0.142149/step, 12.5565 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 182000 215.8118 697.1006 292.2491 40.8760 -22761.9995 1601.4901 3.5071 0.0000 4378.2795 -15532.6853 315.5841 -15514.1680 -15514.1706 314.3295 PRESSURE: 182050 0 0 0 0 0 0 0 0 0 GPRESSURE: 182050 0 0 0 0 0 0 0 0 0 PRESSAVG: 182050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182050 0 0 0 0 0 0 0 0 0 ENERGY: 182050 214.0783 717.3994 301.4833 45.9438 -22653.5733 1506.6169 7.0890 0.0000 4328.8773 -15532.0854 312.0232 -15513.4260 -15514.3650 312.7043 PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 222.7904 718.1212 308.5355 42.0925 -22728.8060 1564.3267 8.4639 0.0000 4332.1105 -15532.3652 312.2563 -15513.7037 -15514.5495 313.4414 PRESSURE: 182150 0 0 0 0 0 0 0 0 0 GPRESSURE: 182150 0 0 0 0 0 0 0 0 0 PRESSAVG: 182150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182150 0 0 0 0 0 0 0 0 0 ENERGY: 182150 240.0533 695.3898 317.4472 41.7520 -22693.5639 1538.8051 6.4352 0.0000 4320.7489 -15532.9323 311.4373 -15514.3151 -15514.4972 311.8160 PRESSURE: 182200 0 0 0 0 0 0 0 0 0 GPRESSURE: 182200 0 0 0 0 0 0 0 0 0 PRESSAVG: 182200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182200 0 0 0 0 0 0 0 0 0 ENERGY: 182200 217.9480 711.8834 305.1073 39.6292 -22894.2020 1652.3306 1.9505 0.0000 4430.6417 -15534.7114 319.3584 -15516.4193 -15514.4876 313.6319 PRESSURE: 182250 0 0 0 0 0 0 0 0 0 GPRESSURE: 182250 0 0 0 0 0 0 0 0 0 PRESSAVG: 182250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182250 0 0 0 0 0 0 0 0 0 ENERGY: 182250 245.3220 707.7225 312.7507 51.1391 -22873.4271 1617.1521 3.3277 0.0000 4403.8710 -15532.1419 317.4287 -15513.1578 -15514.2937 317.1345 PRESSURE: 182300 0 0 0 0 0 0 0 0 0 GPRESSURE: 182300 0 0 0 0 0 0 0 0 0 PRESSAVG: 182300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182300 0 0 0 0 0 0 0 0 0 ENERGY: 182300 229.5305 739.8470 306.3925 45.8571 -22777.6782 1596.9896 5.5047 0.0000 4321.9717 -15531.5852 311.5255 -15512.4869 -15514.6514 312.7115 PRESSURE: 182350 0 0 0 0 0 0 0 0 0 GPRESSURE: 182350 0 0 0 0 0 0 0 0 0 PRESSAVG: 182350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182350 0 0 0 0 0 0 0 0 0 ENERGY: 182350 241.1831 733.9893 306.7564 51.3552 -22808.8472 1564.1996 3.1351 0.0000 4375.8199 -15532.4086 315.4068 -15513.7841 -15514.3065 313.6727 PRESSURE: 182400 0 0 0 0 0 0 0 0 0 GPRESSURE: 182400 0 0 0 0 0 0 0 0 0 PRESSAVG: 182400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182400 0 0 0 0 0 0 0 0 0 ENERGY: 182400 237.8391 720.5088 300.4068 41.4242 -22949.9087 1640.5156 5.0056 0.0000 4470.8476 -15533.3611 322.2564 -15515.0689 -15514.6883 318.4848 PRESSURE: 182450 0 0 0 0 0 0 0 0 0 GPRESSURE: 182450 0 0 0 0 0 0 0 0 0 PRESSAVG: 182450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182450 0 0 0 0 0 0 0 0 0 ENERGY: 182450 237.4794 747.3805 305.4533 37.3976 -22829.2806 1609.1040 2.6740 0.0000 4358.5811 -15531.2107 314.1643 -15512.4412 -15513.8045 318.1901 PRESSURE: 182500 0 0 0 0 0 0 0 0 0 GPRESSURE: 182500 0 0 0 0 0 0 0 0 0 PRESSAVG: 182500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182500 0 0 0 0 0 0 0 0 0 TIMING: 182500 CPU: 25919.2, 0.142422/step Wall: 25947.2, 0.143068/step, 12.6178 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 182500 249.0152 677.9095 284.1299 46.5835 -22755.1200 1610.5918 6.4071 0.0000 4347.2002 -15533.2827 313.3439 -15515.0499 -15514.7832 315.9665 PRESSURE: 182550 0 0 0 0 0 0 0 0 0 GPRESSURE: 182550 0 0 0 0 0 0 0 0 0 PRESSAVG: 182550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182550 0 0 0 0 0 0 0 0 0 ENERGY: 182550 237.6796 689.7227 299.0347 49.3384 -22866.3145 1654.6211 3.2897 0.0000 4398.9692 -15533.6590 317.0754 -15515.5479 -15514.6227 313.0960 PRESSURE: 182600 0 0 0 0 0 0 0 0 0 GPRESSURE: 182600 0 0 0 0 0 0 0 0 0 PRESSAVG: 182600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182600 0 0 0 0 0 0 0 0 0 ENERGY: 182600 249.5982 708.3757 305.9625 40.7105 -22808.2043 1643.4417 3.0514 0.0000 4324.4817 -15532.5828 311.7064 -15514.1642 -15514.4416 315.2596 PRESSURE: 182650 0 0 0 0 0 0 0 0 0 GPRESSURE: 182650 0 0 0 0 0 0 0 0 0 PRESSAVG: 182650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182650 0 0 0 0 0 0 0 0 0 ENERGY: 182650 270.3161 734.3040 292.8493 36.3686 -22802.7823 1551.6519 2.2333 0.0000 4383.4615 -15531.5977 315.9576 -15512.9407 -15514.1646 313.6806 PRESSURE: 182700 0 0 0 0 0 0 0 0 0 GPRESSURE: 182700 0 0 0 0 0 0 0 0 0 PRESSAVG: 182700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182700 0 0 0 0 0 0 0 0 0 ENERGY: 182700 234.1224 690.4559 300.9149 46.6660 -22727.7880 1562.3041 7.8172 0.0000 4351.4124 -15534.0951 313.6475 -15516.0852 -15514.5616 313.4515 PRESSURE: 182750 0 0 0 0 0 0 0 0 0 GPRESSURE: 182750 0 0 0 0 0 0 0 0 0 PRESSAVG: 182750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182750 0 0 0 0 0 0 0 0 0 ENERGY: 182750 234.3362 703.2301 312.9726 45.2723 -22758.8514 1592.4452 3.2270 0.0000 4334.3749 -15532.9931 312.4195 -15514.7165 -15514.2506 313.5003 PRESSURE: 182800 0 0 0 0 0 0 0 0 0 GPRESSURE: 182800 0 0 0 0 0 0 0 0 0 PRESSAVG: 182800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182800 0 0 0 0 0 0 0 0 0 ENERGY: 182800 259.5987 718.6019 298.8822 43.6913 -22656.0081 1454.6527 3.8949 0.0000 4343.8826 -15532.8038 313.1048 -15514.1693 -15514.5485 311.5039 PRESSURE: 182850 0 0 0 0 0 0 0 0 0 GPRESSURE: 182850 0 0 0 0 0 0 0 0 0 PRESSAVG: 182850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182850 0 0 0 0 0 0 0 0 0 ENERGY: 182850 253.2356 730.2944 301.8610 34.4316 -22779.0149 1575.2781 3.5753 0.0000 4347.2850 -15533.0539 313.3500 -15514.7162 -15514.3454 312.1002 PRESSURE: 182900 0 0 0 0 0 0 0 0 0 GPRESSURE: 182900 0 0 0 0 0 0 0 0 0 PRESSAVG: 182900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182900 0 0 0 0 0 0 0 0 0 ENERGY: 182900 231.3593 724.9342 305.2317 36.8935 -22900.5503 1645.1374 2.7367 0.0000 4421.4528 -15532.8048 318.6960 -15514.3023 -15514.6152 313.9765 PRESSURE: 182950 0 0 0 0 0 0 0 0 0 GPRESSURE: 182950 0 0 0 0 0 0 0 0 0 PRESSAVG: 182950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182950 0 0 0 0 0 0 0 0 0 ENERGY: 182950 236.0978 698.2040 303.4984 48.7666 -22834.6266 1671.3323 0.9079 0.0000 4344.0642 -15531.7555 313.1179 -15513.1393 -15513.9263 315.2256 PRESSURE: 183000 0 0 0 0 0 0 0 0 0 GPRESSURE: 183000 0 0 0 0 0 0 0 0 0 PRESSAVG: 183000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183000 0 0 0 0 0 0 0 0 0 TIMING: 183000 CPU: 25990.1, 0.141792/step Wall: 26018.1, 0.141773/step, 12.4839 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 183000 261.3287 696.0270 303.7187 49.9980 -22751.1657 1667.9408 5.5891 0.0000 4235.5724 -15530.9910 305.2979 -15511.9182 -15514.2746 313.6695 PRESSURE: 183050 0 0 0 0 0 0 0 0 0 GPRESSURE: 183050 0 0 0 0 0 0 0 0 0 PRESSAVG: 183050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183050 0 0 0 0 0 0 0 0 0 ENERGY: 183050 252.4614 691.6450 296.8385 46.8294 -22808.1463 1619.6511 2.6525 0.0000 4363.6018 -15534.4666 314.5261 -15516.3225 -15514.5020 311.9022 PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 258.3580 764.5092 300.4156 38.2686 -22798.9734 1654.0141 3.4807 0.0000 4249.0731 -15530.8540 306.2710 -15511.4243 -15514.3605 311.1456 PRESSURE: 183150 0 0 0 0 0 0 0 0 0 GPRESSURE: 183150 0 0 0 0 0 0 0 0 0 PRESSAVG: 183150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183150 0 0 0 0 0 0 0 0 0 ENERGY: 183150 249.3293 744.5047 306.6306 45.7077 -22714.3102 1554.1014 6.4041 0.0000 4275.4307 -15532.2016 308.1708 -15513.2121 -15514.2107 312.9068 PRESSURE: 183200 0 0 0 0 0 0 0 0 0 GPRESSURE: 183200 0 0 0 0 0 0 0 0 0 PRESSAVG: 183200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183200 0 0 0 0 0 0 0 0 0 ENERGY: 183200 255.3305 710.5206 303.2622 38.3728 -22757.5758 1589.7990 4.3850 0.0000 4322.5925 -15533.3132 311.5702 -15514.7234 -15513.7672 313.9929 PRESSURE: 183250 0 0 0 0 0 0 0 0 0 GPRESSURE: 183250 0 0 0 0 0 0 0 0 0 PRESSAVG: 183250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183250 0 0 0 0 0 0 0 0 0 ENERGY: 183250 238.6004 727.5134 291.6565 43.7195 -22784.2121 1573.5311 6.4560 0.0000 4369.7773 -15532.9579 314.9713 -15514.0364 -15514.2423 311.4990 PRESSURE: 183300 0 0 0 0 0 0 0 0 0 GPRESSURE: 183300 0 0 0 0 0 0 0 0 0 PRESSAVG: 183300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183300 0 0 0 0 0 0 0 0 0 ENERGY: 183300 212.3411 802.8849 301.7676 37.7951 -22806.3451 1531.8660 3.3805 0.0000 4383.2082 -15533.1017 315.9394 -15514.0902 -15514.3574 313.6284 PRESSURE: 183350 0 0 0 0 0 0 0 0 0 GPRESSURE: 183350 0 0 0 0 0 0 0 0 0 PRESSAVG: 183350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183350 0 0 0 0 0 0 0 0 0 ENERGY: 183350 232.6135 703.4864 294.1847 44.5510 -22989.1103 1732.9565 2.3566 0.0000 4444.1582 -15534.8035 320.3326 -15516.1073 -15514.5478 314.8721 PRESSURE: 183400 0 0 0 0 0 0 0 0 0 GPRESSURE: 183400 0 0 0 0 0 0 0 0 0 PRESSAVG: 183400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183400 0 0 0 0 0 0 0 0 0 ENERGY: 183400 258.1688 731.7344 299.2174 37.7869 -22666.3287 1456.2537 1.3213 0.0000 4349.3774 -15532.4688 313.5009 -15513.5306 -15514.1788 313.4658 PRESSURE: 183450 0 0 0 0 0 0 0 0 0 GPRESSURE: 183450 0 0 0 0 0 0 0 0 0 PRESSAVG: 183450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183450 0 0 0 0 0 0 0 0 0 ENERGY: 183450 249.1982 741.8780 287.6198 39.4263 -22756.4589 1551.0572 0.4610 0.0000 4353.2799 -15533.5386 313.7822 -15514.8040 -15514.2226 313.7447 PRESSURE: 183500 0 0 0 0 0 0 0 0 0 GPRESSURE: 183500 0 0 0 0 0 0 0 0 0 PRESSAVG: 183500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183500 0 0 0 0 0 0 0 0 0 TIMING: 183500 CPU: 26061.1, 0.142002/step Wall: 26089.1, 0.141981/step, 12.4825 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 183500 225.9512 714.9625 308.4488 37.5378 -22845.2130 1624.8889 4.5548 0.0000 4395.4735 -15533.3955 316.8234 -15514.4772 -15514.4359 317.2459 PRESSURE: 183550 0 0 0 0 0 0 0 0 0 GPRESSURE: 183550 0 0 0 0 0 0 0 0 0 PRESSAVG: 183550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183550 0 0 0 0 0 0 0 0 0 ENERGY: 183550 231.1205 709.3332 301.4552 52.5141 -22802.6506 1567.7205 4.1189 0.0000 4401.6766 -15534.7117 317.2706 -15516.3541 -15514.5384 315.8784 PRESSURE: 183600 0 0 0 0 0 0 0 0 0 GPRESSURE: 183600 0 0 0 0 0 0 0 0 0 PRESSAVG: 183600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183600 0 0 0 0 0 0 0 0 0 ENERGY: 183600 218.7144 758.3418 311.0525 51.5904 -22740.2199 1535.7363 1.7604 0.0000 4330.9070 -15532.1170 312.1695 -15513.0686 -15513.9852 314.6206 PRESSURE: 183650 0 0 0 0 0 0 0 0 0 GPRESSURE: 183650 0 0 0 0 0 0 0 0 0 PRESSAVG: 183650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183650 0 0 0 0 0 0 0 0 0 ENERGY: 183650 251.3572 703.3464 309.1992 45.1973 -22748.4695 1572.6535 2.9970 0.0000 4331.6432 -15532.0756 312.2226 -15513.1116 -15514.1695 317.0972 PRESSURE: 183700 0 0 0 0 0 0 0 0 0 GPRESSURE: 183700 0 0 0 0 0 0 0 0 0 PRESSAVG: 183700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183700 0 0 0 0 0 0 0 0 0 ENERGY: 183700 222.3578 745.4279 290.9302 48.5578 -22965.1576 1743.1956 3.3826 0.0000 4377.0707 -15534.2349 315.4970 -15515.7632 -15514.9069 315.4896 PRESSURE: 183750 0 0 0 0 0 0 0 0 0 GPRESSURE: 183750 0 0 0 0 0 0 0 0 0 PRESSAVG: 183750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183750 0 0 0 0 0 0 0 0 0 ENERGY: 183750 249.3724 714.0377 304.1431 45.6571 -22828.3319 1598.0348 3.3034 0.0000 4380.8156 -15532.9678 315.7669 -15514.1361 -15514.3311 316.6208 PRESSURE: 183800 0 0 0 0 0 0 0 0 0 GPRESSURE: 183800 0 0 0 0 0 0 0 0 0 PRESSAVG: 183800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183800 0 0 0 0 0 0 0 0 0 ENERGY: 183800 233.8185 716.9564 314.7131 47.3088 -22857.2692 1664.3282 4.5678 0.0000 4343.4945 -15532.0820 313.0768 -15513.0130 -15514.3180 315.8364 PRESSURE: 183850 0 0 0 0 0 0 0 0 0 GPRESSURE: 183850 0 0 0 0 0 0 0 0 0 PRESSAVG: 183850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183850 0 0 0 0 0 0 0 0 0 ENERGY: 183850 258.0078 691.0788 299.6305 43.4959 -22770.4464 1613.6673 3.7323 0.0000 4327.1820 -15533.6518 311.9010 -15515.2958 -15514.4100 313.0337 PRESSURE: 183900 0 0 0 0 0 0 0 0 0 GPRESSURE: 183900 0 0 0 0 0 0 0 0 0 PRESSAVG: 183900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183900 0 0 0 0 0 0 0 0 0 ENERGY: 183900 248.9570 718.0335 303.6978 45.8122 -22825.2825 1607.0803 1.8321 0.0000 4366.9898 -15532.8798 314.7704 -15513.9882 -15514.9804 315.2382 PRESSURE: 183950 0 0 0 0 0 0 0 0 0 GPRESSURE: 183950 0 0 0 0 0 0 0 0 0 PRESSAVG: 183950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183950 0 0 0 0 0 0 0 0 0 ENERGY: 183950 215.6063 696.8445 298.3493 43.1948 -22828.1169 1641.8616 3.5063 0.0000 4395.1333 -15533.6208 316.7989 -15515.0828 -15514.2767 316.2947 PRESSURE: 184000 0 0 0 0 0 0 0 0 0 GPRESSURE: 184000 0 0 0 0 0 0 0 0 0 PRESSAVG: 184000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184000 0 0 0 0 0 0 0 0 0 TIMING: 184000 CPU: 26132, 0.141858/step Wall: 26160, 0.141848/step, 12.4511 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 184000 254.5990 723.4034 305.9527 42.3286 -22761.9564 1546.5960 8.1297 0.0000 4348.9218 -15532.0252 313.4680 -15513.0693 -15514.0796 315.7367 PRESSURE: 184050 0 0 0 0 0 0 0 0 0 GPRESSURE: 184050 0 0 0 0 0 0 0 0 0 PRESSAVG: 184050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184050 0 0 0 0 0 0 0 0 0 ENERGY: 184050 231.9089 728.3626 306.0910 39.5590 -22809.5908 1559.6466 3.0861 0.0000 4406.4966 -15534.4400 317.6180 -15516.1943 -15514.6362 314.4118 PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 250.7541 748.9620 299.3173 42.8222 -22910.6805 1680.0030 3.7615 0.0000 4352.2260 -15532.8344 313.7062 -15514.1817 -15514.4583 313.5749 PRESSURE: 184150 0 0 0 0 0 0 0 0 0 GPRESSURE: 184150 0 0 0 0 0 0 0 0 0 PRESSAVG: 184150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184150 0 0 0 0 0 0 0 0 0 ENERGY: 184150 213.0215 719.4639 299.6933 39.9992 -22716.7203 1525.2151 7.1097 0.0000 4378.4955 -15533.7222 315.5997 -15515.6637 -15514.4386 312.0920 PRESSURE: 184200 0 0 0 0 0 0 0 0 0 GPRESSURE: 184200 0 0 0 0 0 0 0 0 0 PRESSAVG: 184200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184200 0 0 0 0 0 0 0 0 0 ENERGY: 184200 251.2480 692.4374 325.2139 35.5006 -22793.2608 1586.6205 3.6379 0.0000 4366.2641 -15532.3384 314.7180 -15513.5998 -15514.9026 312.5120 PRESSURE: 184250 0 0 0 0 0 0 0 0 0 GPRESSURE: 184250 0 0 0 0 0 0 0 0 0 PRESSAVG: 184250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184250 0 0 0 0 0 0 0 0 0 ENERGY: 184250 221.8042 716.5572 322.6896 29.8189 -22702.6691 1525.3844 2.1784 0.0000 4352.1491 -15532.0873 313.7006 -15513.3043 -15514.2421 315.3739 PRESSURE: 184300 0 0 0 0 0 0 0 0 0 GPRESSURE: 184300 0 0 0 0 0 0 0 0 0 PRESSAVG: 184300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184300 0 0 0 0 0 0 0 0 0 ENERGY: 184300 228.5342 725.1234 312.9486 40.5248 -22816.3170 1561.4739 2.5670 0.0000 4411.8644 -15533.2807 318.0049 -15514.7545 -15514.6316 315.5020 PRESSURE: 184350 0 0 0 0 0 0 0 0 0 GPRESSURE: 184350 0 0 0 0 0 0 0 0 0 PRESSAVG: 184350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184350 0 0 0 0 0 0 0 0 0 ENERGY: 184350 245.3272 737.0268 300.2932 36.5971 -22914.1104 1699.0073 4.6039 0.0000 4358.4853 -15532.7696 314.1574 -15514.1293 -15514.3595 316.0779 PRESSURE: 184400 0 0 0 0 0 0 0 0 0 GPRESSURE: 184400 0 0 0 0 0 0 0 0 0 PRESSAVG: 184400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184400 0 0 0 0 0 0 0 0 0 ENERGY: 184400 222.3801 736.8676 299.5264 37.7000 -22846.3130 1567.4465 3.9912 0.0000 4444.6932 -15533.7080 320.3712 -15515.2877 -15514.5946 317.0570 PRESSURE: 184450 0 0 0 0 0 0 0 0 0 GPRESSURE: 184450 0 0 0 0 0 0 0 0 0 PRESSAVG: 184450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184450 0 0 0 0 0 0 0 0 0 ENERGY: 184450 239.8117 738.8502 302.1589 41.4907 -22798.1831 1528.6777 1.8464 0.0000 4411.4827 -15533.8649 317.9774 -15515.4554 -15514.2478 316.0361 PRESSURE: 184500 0 0 0 0 0 0 0 0 0 GPRESSURE: 184500 0 0 0 0 0 0 0 0 0 PRESSAVG: 184500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184500 0 0 0 0 0 0 0 0 0 TIMING: 184500 CPU: 26203.1, 0.142174/step Wall: 26231.4, 0.142822/step, 12.5168 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 184500 227.5853 739.4848 315.2852 37.7009 -22797.8084 1610.8204 4.0387 0.0000 4330.2721 -15532.6211 312.1238 -15513.6219 -15514.1659 315.2162 PRESSURE: 184550 0 0 0 0 0 0 0 0 0 GPRESSURE: 184550 0 0 0 0 0 0 0 0 0 PRESSAVG: 184550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184550 0 0 0 0 0 0 0 0 0 ENERGY: 184550 241.0687 713.2575 294.8293 47.9389 -22713.3273 1485.5662 3.5919 0.0000 4392.9824 -15534.0923 316.6439 -15515.4537 -15514.3925 315.8280 PRESSURE: 184600 0 0 0 0 0 0 0 0 0 GPRESSURE: 184600 0 0 0 0 0 0 0 0 0 PRESSAVG: 184600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184600 0 0 0 0 0 0 0 0 0 ENERGY: 184600 241.9776 719.4804 303.1648 37.7571 -22937.2353 1709.4814 1.3723 0.0000 4390.2867 -15533.7151 316.4496 -15515.0832 -15514.1464 314.1192 PRESSURE: 184650 0 0 0 0 0 0 0 0 0 GPRESSURE: 184650 0 0 0 0 0 0 0 0 0 PRESSAVG: 184650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184650 0 0 0 0 0 0 0 0 0 ENERGY: 184650 246.1869 717.2589 311.5550 41.0976 -22844.7093 1630.9725 5.3448 0.0000 4360.5455 -15531.7482 314.3059 -15512.5361 -15514.1534 314.8751 PRESSURE: 184700 0 0 0 0 0 0 0 0 0 GPRESSURE: 184700 0 0 0 0 0 0 0 0 0 PRESSAVG: 184700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184700 0 0 0 0 0 0 0 0 0 ENERGY: 184700 256.3032 708.9089 313.5180 44.9136 -22885.1336 1655.2563 7.7139 0.0000 4364.9766 -15533.5430 314.6252 -15515.0968 -15514.2652 314.9312 PRESSURE: 184750 0 0 0 0 0 0 0 0 0 GPRESSURE: 184750 0 0 0 0 0 0 0 0 0 PRESSAVG: 184750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184750 0 0 0 0 0 0 0 0 0 ENERGY: 184750 227.9270 725.2297 293.3522 44.4588 -22781.7948 1603.0104 5.9135 0.0000 4349.3618 -15532.5414 313.4997 -15514.0457 -15513.9475 315.4045 PRESSURE: 184800 0 0 0 0 0 0 0 0 0 GPRESSURE: 184800 0 0 0 0 0 0 0 0 0 PRESSAVG: 184800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184800 0 0 0 0 0 0 0 0 0 ENERGY: 184800 238.4765 715.9371 298.7492 43.9870 -22813.5037 1616.9111 8.5424 0.0000 4358.0543 -15532.8462 314.1263 -15514.1751 -15514.7432 314.6043 PRESSURE: 184850 0 0 0 0 0 0 0 0 0 GPRESSURE: 184850 0 0 0 0 0 0 0 0 0 PRESSAVG: 184850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184850 0 0 0 0 0 0 0 0 0 ENERGY: 184850 230.7875 712.8580 294.0333 37.1148 -22818.4149 1628.1898 4.3385 0.0000 4378.4043 -15532.6886 315.5931 -15513.9318 -15514.1745 315.4960 PRESSURE: 184900 0 0 0 0 0 0 0 0 0 GPRESSURE: 184900 0 0 0 0 0 0 0 0 0 PRESSAVG: 184900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184900 0 0 0 0 0 0 0 0 0 ENERGY: 184900 255.5763 703.2692 300.5074 38.1390 -22926.9357 1701.4814 2.4840 0.0000 4392.2187 -15533.2598 316.5888 -15514.6961 -15514.3281 315.3142 PRESSURE: 184950 0 0 0 0 0 0 0 0 0 GPRESSURE: 184950 0 0 0 0 0 0 0 0 0 PRESSAVG: 184950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184950 0 0 0 0 0 0 0 0 0 ENERGY: 184950 242.4911 731.9621 301.0540 33.8221 -22818.3498 1647.6680 4.1556 0.0000 4326.3859 -15530.8110 311.8436 -15511.5645 -15513.8939 316.9078 PRESSURE: 185000 0 0 0 0 0 0 0 0 0 GPRESSURE: 185000 0 0 0 0 0 0 0 0 0 PRESSAVG: 185000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185000 0 0 0 0 0 0 0 0 0 TIMING: 185000 CPU: 26274.1, 0.141994/step Wall: 26302.4, 0.141979/step, 12.4232 hours remaining, 23552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 185000 252.4740 708.1495 306.9760 38.0994 -22779.4975 1575.4611 10.1071 0.0000 4356.0052 -15532.2251 313.9786 -15513.5807 -15514.6056 311.8418 PRESSURE: 185050 0 0 0 0 0 0 0 0 0 GPRESSURE: 185050 0 0 0 0 0 0 0 0 0 PRESSAVG: 185050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185050 0 0 0 0 0 0 0 0 0 ENERGY: 185050 226.2611 710.9176 298.5941 40.0211 -22690.9104 1512.0855 6.5523 0.0000 4362.9105 -15533.5682 314.4763 -15515.5329 -15514.4075 312.5335 PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 230.1521 714.3099 310.2892 40.2817 -22782.6170 1570.5368 5.5814 0.0000 4378.7398 -15532.7261 315.6173 -15514.1953 -15514.1012 315.6286 PRESSURE: 185150 0 0 0 0 0 0 0 0 0 GPRESSURE: 185150 0 0 0 0 0 0 0 0 0 PRESSAVG: 185150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185150 0 0 0 0 0 0 0 0 0 ENERGY: 185150 231.1447 700.2745 304.2449 44.7601 -22755.6675 1618.7030 3.7350 0.0000 4319.3911 -15533.4143 311.3395 -15515.3654 -15513.9864 313.0781 PRESSURE: 185200 0 0 0 0 0 0 0 0 0 GPRESSURE: 185200 0 0 0 0 0 0 0 0 0 PRESSAVG: 185200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185200 0 0 0 0 0 0 0 0 0 ENERGY: 185200 238.0876 709.1383 299.6027 42.4846 -22949.6877 1670.8643 2.2897 0.0000 4454.4639 -15532.7566 321.0754 -15514.2049 -15514.4794 313.6397 PRESSURE: 185250 0 0 0 0 0 0 0 0 0 GPRESSURE: 185250 0 0 0 0 0 0 0 0 0 PRESSAVG: 185250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185250 0 0 0 0 0 0 0 0 0 ENERGY: 185250 235.3896 683.8428 310.5401 43.8324 -22847.0323 1635.0927 2.2288 0.0000 4402.4121 -15533.6938 317.3236 -15515.4547 -15514.3073 317.5273 PRESSURE: 185300 0 0 0 0 0 0 0 0 0 GPRESSURE: 185300 0 0 0 0 0 0 0 0 0 PRESSAVG: 185300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185300 0 0 0 0 0 0 0 0 0 ENERGY: 185300 238.8860 675.5150 307.0249 40.4997 -22634.9677 1487.4986 5.8081 0.0000 4345.6815 -15534.0538 313.2345 -15516.2304 -15514.2244 313.6771 PRESSURE: 185350 0 0 0 0 0 0 0 0 0 GPRESSURE: 185350 0 0 0 0 0 0 0 0 0 PRESSAVG: 185350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185350 0 0 0 0 0 0 0 0 0 ENERGY: 185350 231.3797 731.4845 303.3220 39.5213 -22791.5847 1626.2284 6.7001 0.0000 4319.9331 -15533.0155 311.3785 -15514.8199 -15514.6039 311.3275 PRESSURE: 185400 0 0 0 0 0 0 0 0 0 GPRESSURE: 185400 0 0 0 0 0 0 0 0 0 PRESSAVG: 185400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185400 0 0 0 0 0 0 0 0 0 ENERGY: 185400 268.1593 720.8295 294.5336 42.3922 -22856.1342 1595.2982 6.4167 0.0000 4395.6940 -15532.8107 316.8393 -15514.3267 -15514.1928 316.1424 PRESSURE: 185450 0 0 0 0 0 0 0 0 0 GPRESSURE: 185450 0 0 0 0 0 0 0 0 0 PRESSAVG: 185450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185450 0 0 0 0 0 0 0 0 0 ENERGY: 185450 214.8714 773.7024 299.7791 30.2096 -22714.6431 1551.1615 3.1806 0.0000 4309.5885 -15532.1499 310.6329 -15513.7733 -15513.4299 316.1923 PRESSURE: 185500 0 0 0 0 0 0 0 0 0 GPRESSURE: 185500 0 0 0 0 0 0 0 0 0 PRESSAVG: 185500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185500 0 0 0 0 0 0 0 0 0 TIMING: 185500 CPU: 26345.2, 0.142134/step Wall: 26373.5, 0.142115/step, 12.4153 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 185500 227.2440 732.2925 296.7373 39.6235 -22853.5890 1681.1110 1.5419 0.0000 4343.1492 -15531.8898 313.0519 -15513.1425 -15514.2554 315.5723 PRESSURE: 185550 0 0 0 0 0 0 0 0 0 GPRESSURE: 185550 0 0 0 0 0 0 0 0 0 PRESSAVG: 185550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185550 0 0 0 0 0 0 0 0 0 ENERGY: 185550 216.5787 718.4713 291.6783 46.6138 -22790.4123 1584.6102 4.2881 0.0000 4394.5124 -15533.6595 316.7542 -15515.4239 -15514.3969 316.9974 PRESSURE: 185600 0 0 0 0 0 0 0 0 0 GPRESSURE: 185600 0 0 0 0 0 0 0 0 0 PRESSAVG: 185600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185600 0 0 0 0 0 0 0 0 0 ENERGY: 185600 261.2754 708.9284 307.2738 39.8979 -22887.0800 1579.7254 3.9332 0.0000 4452.8051 -15533.2408 320.9559 -15514.9646 -15514.2479 315.6688 PRESSURE: 185650 0 0 0 0 0 0 0 0 0 GPRESSURE: 185650 0 0 0 0 0 0 0 0 0 PRESSAVG: 185650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185650 0 0 0 0 0 0 0 0 0 ENERGY: 185650 245.9301 712.0392 294.1581 37.9098 -22813.5568 1614.6663 3.7414 0.0000 4372.3070 -15532.8049 315.1536 -15514.4975 -15513.8955 317.4644 PRESSURE: 185700 0 0 0 0 0 0 0 0 0 GPRESSURE: 185700 0 0 0 0 0 0 0 0 0 PRESSAVG: 185700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185700 0 0 0 0 0 0 0 0 0 ENERGY: 185700 242.4327 711.0545 290.1863 35.1990 -22730.0097 1590.1884 6.8081 0.0000 4322.4526 -15531.6880 311.5601 -15512.8306 -15513.9885 316.4986 PRESSURE: 185750 0 0 0 0 0 0 0 0 0 GPRESSURE: 185750 0 0 0 0 0 0 0 0 0 PRESSAVG: 185750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185750 0 0 0 0 0 0 0 0 0 ENERGY: 185750 256.9385 736.9694 304.0289 48.1501 -22821.3615 1596.5000 2.7253 0.0000 4344.9934 -15531.0559 313.1849 -15512.1857 -15514.0987 316.7686 PRESSURE: 185800 0 0 0 0 0 0 0 0 0 GPRESSURE: 185800 0 0 0 0 0 0 0 0 0 PRESSAVG: 185800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185800 0 0 0 0 0 0 0 0 0 ENERGY: 185800 246.5352 687.4727 303.2245 38.3829 -22883.4797 1668.7518 4.7492 0.0000 4401.3033 -15533.0601 317.2437 -15514.6994 -15514.2774 314.8606 PRESSURE: 185850 0 0 0 0 0 0 0 0 0 GPRESSURE: 185850 0 0 0 0 0 0 0 0 0 PRESSAVG: 185850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185850 0 0 0 0 0 0 0 0 0 ENERGY: 185850 245.4287 709.2021 315.1059 44.6315 -22935.3670 1679.2889 5.2070 0.0000 4403.6649 -15532.8381 317.4139 -15514.4015 -15514.4656 317.3577 PRESSURE: 185900 0 0 0 0 0 0 0 0 0 GPRESSURE: 185900 0 0 0 0 0 0 0 0 0 PRESSAVG: 185900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185900 0 0 0 0 0 0 0 0 0 ENERGY: 185900 237.5877 698.3580 299.4303 45.8213 -22757.0046 1616.0353 8.0735 0.0000 4319.6948 -15532.0038 311.3614 -15513.2985 -15514.1126 314.8645 PRESSURE: 185950 0 0 0 0 0 0 0 0 0 GPRESSURE: 185950 0 0 0 0 0 0 0 0 0 PRESSAVG: 185950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185950 0 0 0 0 0 0 0 0 0 ENERGY: 185950 225.5269 731.4009 310.3924 46.6241 -22841.8989 1626.1512 7.5711 0.0000 4361.1482 -15533.0840 314.3493 -15514.7431 -15514.4522 314.4640 PRESSURE: 186000 0 0 0 0 0 0 0 0 0 GPRESSURE: 186000 0 0 0 0 0 0 0 0 0 PRESSAVG: 186000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186000 0 0 0 0 0 0 0 0 0 TIMING: 186000 CPU: 26416.5, 0.14256/step Wall: 26444.8, 0.14254/step, 12.4327 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 186000 247.2109 692.7385 302.9347 41.3414 -22822.8947 1620.3850 3.6344 0.0000 4380.9713 -15533.6784 315.7781 -15515.5568 -15514.1959 314.1575 PRESSURE: 186050 0 0 0 0 0 0 0 0 0 GPRESSURE: 186050 0 0 0 0 0 0 0 0 0 PRESSAVG: 186050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186050 0 0 0 0 0 0 0 0 0 ENERGY: 186050 238.4742 691.2642 305.2363 39.9290 -22718.0594 1567.5669 5.7799 0.0000 4337.9852 -15531.8236 312.6797 -15512.9461 -15514.1370 311.9947 PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 238.3793 710.5749 305.5025 41.2475 -22801.3841 1586.0054 7.5844 0.0000 4378.4026 -15533.6874 315.5930 -15515.3587 -15514.2861 313.1905 PRESSURE: 186150 0 0 0 0 0 0 0 0 0 GPRESSURE: 186150 0 0 0 0 0 0 0 0 0 PRESSAVG: 186150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186150 0 0 0 0 0 0 0 0 0 ENERGY: 186150 209.6810 723.1385 299.4938 38.3055 -22770.6739 1578.8281 5.3259 0.0000 4381.2190 -15534.6823 315.7960 -15516.6954 -15514.2449 314.6314 PRESSURE: 186200 0 0 0 0 0 0 0 0 0 GPRESSURE: 186200 0 0 0 0 0 0 0 0 0 PRESSAVG: 186200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186200 0 0 0 0 0 0 0 0 0 ENERGY: 186200 250.2123 712.2530 309.1795 45.1063 -22911.3894 1669.4931 5.3791 0.0000 4387.7014 -15532.0647 316.2632 -15513.2773 -15513.7891 315.7790 PRESSURE: 186250 0 0 0 0 0 0 0 0 0 GPRESSURE: 186250 0 0 0 0 0 0 0 0 0 PRESSAVG: 186250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186250 0 0 0 0 0 0 0 0 0 ENERGY: 186250 256.5209 733.0953 300.9925 35.3801 -22768.6552 1534.5689 4.9117 0.0000 4370.3998 -15532.7858 315.0161 -15514.0294 -15514.3360 314.8334 PRESSURE: 186300 0 0 0 0 0 0 0 0 0 GPRESSURE: 186300 0 0 0 0 0 0 0 0 0 PRESSAVG: 186300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186300 0 0 0 0 0 0 0 0 0 ENERGY: 186300 245.7112 706.0301 311.2425 39.2391 -22704.3752 1522.7908 4.2756 0.0000 4341.2972 -15533.7888 312.9184 -15515.6854 -15513.7488 314.1131 PRESSURE: 186350 0 0 0 0 0 0 0 0 0 GPRESSURE: 186350 0 0 0 0 0 0 0 0 0 PRESSAVG: 186350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186350 0 0 0 0 0 0 0 0 0 ENERGY: 186350 231.7052 707.4804 297.4137 38.5991 -22734.0555 1575.6859 4.0842 0.0000 4346.6159 -15532.4711 313.3018 -15513.9191 -15513.7051 313.9501 PRESSURE: 186400 0 0 0 0 0 0 0 0 0 GPRESSURE: 186400 0 0 0 0 0 0 0 0 0 PRESSAVG: 186400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186400 0 0 0 0 0 0 0 0 0 ENERGY: 186400 216.5066 725.6765 317.7988 46.0663 -22824.9776 1611.7472 1.8996 0.0000 4372.7561 -15532.5266 315.1860 -15513.8724 -15513.6917 314.5772 PRESSURE: 186450 0 0 0 0 0 0 0 0 0 GPRESSURE: 186450 0 0 0 0 0 0 0 0 0 PRESSAVG: 186450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186450 0 0 0 0 0 0 0 0 0 ENERGY: 186450 246.1535 678.1548 314.5184 43.0142 -22739.3482 1593.5260 3.1645 0.0000 4328.5926 -15532.2241 312.0027 -15513.5004 -15513.9847 314.6435 PRESSURE: 186500 0 0 0 0 0 0 0 0 0 GPRESSURE: 186500 0 0 0 0 0 0 0 0 0 PRESSAVG: 186500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186500 0 0 0 0 0 0 0 0 0 TIMING: 186500 CPU: 26487.9, 0.142818/step Wall: 26516.5, 0.143462/step, 12.4932 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 186500 222.5730 711.0749 308.9347 38.3111 -23000.2763 1705.9634 7.7491 0.0000 4471.7837 -15533.8864 322.3238 -15515.2731 -15514.4926 316.7743 PRESSURE: 186550 0 0 0 0 0 0 0 0 0 GPRESSURE: 186550 0 0 0 0 0 0 0 0 0 PRESSAVG: 186550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186550 0 0 0 0 0 0 0 0 0 ENERGY: 186550 243.0704 705.7182 299.1259 50.5435 -22764.6916 1629.1113 2.7111 0.0000 4302.7427 -15531.6685 310.1395 -15512.7425 -15513.2670 315.7386 PRESSURE: 186600 0 0 0 0 0 0 0 0 0 GPRESSURE: 186600 0 0 0 0 0 0 0 0 0 PRESSAVG: 186600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186600 0 0 0 0 0 0 0 0 0 ENERGY: 186600 254.9722 692.2498 298.5268 36.7587 -22762.0569 1563.2398 2.7738 0.0000 4380.9011 -15532.6348 315.7731 -15513.9775 -15514.1103 314.0825 PRESSURE: 186650 0 0 0 0 0 0 0 0 0 GPRESSURE: 186650 0 0 0 0 0 0 0 0 0 PRESSAVG: 186650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186650 0 0 0 0 0 0 0 0 0 ENERGY: 186650 246.0173 728.5333 299.4321 43.4538 -22747.6489 1615.3591 4.8066 0.0000 4279.1240 -15530.9227 308.4370 -15511.8573 -15513.4309 314.9786 PRESSURE: 186700 0 0 0 0 0 0 0 0 0 GPRESSURE: 186700 0 0 0 0 0 0 0 0 0 PRESSAVG: 186700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186700 0 0 0 0 0 0 0 0 0 ENERGY: 186700 254.2194 689.8966 316.3218 35.5673 -22775.4229 1581.4852 4.7920 0.0000 4359.8118 -15533.3287 314.2530 -15514.7197 -15514.4532 310.9583 PRESSURE: 186750 0 0 0 0 0 0 0 0 0 GPRESSURE: 186750 0 0 0 0 0 0 0 0 0 PRESSAVG: 186750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186750 0 0 0 0 0 0 0 0 0 ENERGY: 186750 262.0062 723.3496 287.9269 39.5301 -22773.4245 1569.2893 5.1204 0.0000 4353.1774 -15533.0247 313.7748 -15514.4140 -15514.1572 314.7032 PRESSURE: 186800 0 0 0 0 0 0 0 0 0 GPRESSURE: 186800 0 0 0 0 0 0 0 0 0 PRESSAVG: 186800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186800 0 0 0 0 0 0 0 0 0 ENERGY: 186800 215.8643 733.3574 311.4291 44.1530 -22712.7256 1517.6583 6.9258 0.0000 4350.8193 -15532.5183 313.6048 -15513.7929 -15513.8664 313.8243 PRESSURE: 186850 0 0 0 0 0 0 0 0 0 GPRESSURE: 186850 0 0 0 0 0 0 0 0 0 PRESSAVG: 186850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186850 0 0 0 0 0 0 0 0 0 ENERGY: 186850 232.7213 713.7218 310.9922 45.8384 -22737.4277 1597.0885 1.8465 0.0000 4303.3233 -15531.8957 310.1813 -15512.9296 -15513.8983 315.3879 PRESSURE: 186900 0 0 0 0 0 0 0 0 0 GPRESSURE: 186900 0 0 0 0 0 0 0 0 0 PRESSAVG: 186900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186900 0 0 0 0 0 0 0 0 0 ENERGY: 186900 243.4136 678.6651 312.8605 48.9516 -22724.2667 1556.0035 2.5358 0.0000 4349.2537 -15532.5829 313.4919 -15514.1390 -15513.5682 313.0838 PRESSURE: 186950 0 0 0 0 0 0 0 0 0 GPRESSURE: 186950 0 0 0 0 0 0 0 0 0 PRESSAVG: 186950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186950 0 0 0 0 0 0 0 0 0 ENERGY: 186950 214.6532 720.7207 307.8934 49.1599 -22780.8230 1564.0727 1.8117 0.0000 4390.0114 -15532.5000 316.4297 -15514.1036 -15513.6426 314.5418 PRESSURE: 187000 0 0 0 0 0 0 0 0 0 GPRESSURE: 187000 0 0 0 0 0 0 0 0 0 PRESSAVG: 187000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187000 0 0 0 0 0 0 0 0 0 TIMING: 187000 CPU: 26559.3, 0.142814/step Wall: 26587.9, 0.1428/step, 12.4157 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 187000 229.4849 705.3267 299.9764 43.0073 -22782.2673 1482.4287 2.2246 0.0000 4485.9354 -15533.8832 323.3439 -15515.8019 -15514.2659 316.8610 PRESSURE: 187050 0 0 0 0 0 0 0 0 0 GPRESSURE: 187050 0 0 0 0 0 0 0 0 0 PRESSAVG: 187050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187050 0 0 0 0 0 0 0 0 0 ENERGY: 187050 257.6533 707.1158 304.4520 44.9833 -22791.3481 1579.1100 4.4635 0.0000 4361.5389 -15532.0313 314.3775 -15513.4622 -15513.9742 317.5467 PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 222.2298 703.4310 303.6463 41.8901 -22670.8391 1436.9098 3.4885 0.0000 4426.6959 -15532.5478 319.0739 -15514.1111 -15514.3073 313.7679 PRESSURE: 187150 0 0 0 0 0 0 0 0 0 GPRESSURE: 187150 0 0 0 0 0 0 0 0 0 PRESSAVG: 187150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187150 0 0 0 0 0 0 0 0 0 ENERGY: 187150 242.7468 723.2237 300.4125 34.7918 -22671.2730 1529.9006 0.8458 0.0000 4307.1895 -15532.1623 310.4600 -15513.5331 -15514.1297 313.1947 PRESSURE: 187200 0 0 0 0 0 0 0 0 0 GPRESSURE: 187200 0 0 0 0 0 0 0 0 0 PRESSAVG: 187200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187200 0 0 0 0 0 0 0 0 0 ENERGY: 187200 230.8234 728.0717 296.0389 41.9568 -22699.7925 1595.7142 8.3704 0.0000 4266.2661 -15532.5510 307.5102 -15514.0195 -15513.8927 313.2225 PRESSURE: 187250 0 0 0 0 0 0 0 0 0 GPRESSURE: 187250 0 0 0 0 0 0 0 0 0 PRESSAVG: 187250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187250 0 0 0 0 0 0 0 0 0 ENERGY: 187250 230.5623 716.9888 309.4179 33.0674 -22886.8728 1646.4615 5.2932 0.0000 4412.1134 -15532.9682 318.0228 -15514.4095 -15514.4542 313.1032 PRESSURE: 187300 0 0 0 0 0 0 0 0 0 GPRESSURE: 187300 0 0 0 0 0 0 0 0 0 PRESSAVG: 187300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187300 0 0 0 0 0 0 0 0 0 ENERGY: 187300 228.5012 698.8955 295.9918 41.4461 -22680.2900 1526.3543 5.2840 0.0000 4350.8840 -15532.9332 313.6095 -15514.3922 -15513.9093 312.5086 PRESSURE: 187350 0 0 0 0 0 0 0 0 0 GPRESSURE: 187350 0 0 0 0 0 0 0 0 0 PRESSAVG: 187350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187350 0 0 0 0 0 0 0 0 0 ENERGY: 187350 238.4130 717.2787 298.8224 35.8356 -22784.9780 1622.8650 4.2954 0.0000 4334.7736 -15532.6942 312.4482 -15514.4006 -15513.8267 312.6541 PRESSURE: 187400 0 0 0 0 0 0 0 0 0 GPRESSURE: 187400 0 0 0 0 0 0 0 0 0 PRESSAVG: 187400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187400 0 0 0 0 0 0 0 0 0 ENERGY: 187400 242.2819 702.3288 307.3377 49.0230 -22821.5424 1595.8983 5.2648 0.0000 4386.1419 -15533.2659 316.1508 -15515.0044 -15514.3577 313.4617 PRESSURE: 187450 0 0 0 0 0 0 0 0 0 GPRESSURE: 187450 0 0 0 0 0 0 0 0 0 PRESSAVG: 187450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187450 0 0 0 0 0 0 0 0 0 ENERGY: 187450 242.3638 710.5081 299.3105 48.6259 -22791.9076 1597.7647 1.6547 0.0000 4359.3068 -15532.3731 314.2166 -15513.7474 -15514.3064 314.4637 PRESSURE: 187500 0 0 0 0 0 0 0 0 0 GPRESSURE: 187500 0 0 0 0 0 0 0 0 0 PRESSAVG: 187500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187500 0 0 0 0 0 0 0 0 0 TIMING: 187500 CPU: 26630.4, 0.142214/step Wall: 26659, 0.142193/step, 12.3431 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 187500 255.0375 704.1141 307.0441 37.2703 -22869.5047 1670.0551 4.0467 0.0000 4359.0312 -15532.9056 314.1967 -15514.4830 -15513.9610 314.5763 PRESSURE: 187550 0 0 0 0 0 0 0 0 0 GPRESSURE: 187550 0 0 0 0 0 0 0 0 0 PRESSAVG: 187550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187550 0 0 0 0 0 0 0 0 0 ENERGY: 187550 239.3934 673.0070 310.9027 36.7235 -22818.3101 1571.6827 7.7067 0.0000 4444.8202 -15534.0738 320.3803 -15515.9773 -15514.1061 314.2703 PRESSURE: 187600 0 0 0 0 0 0 0 0 0 GPRESSURE: 187600 0 0 0 0 0 0 0 0 0 PRESSAVG: 187600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187600 0 0 0 0 0 0 0 0 0 ENERGY: 187600 234.0580 701.1881 305.3591 42.6283 -22917.1822 1666.0069 5.7178 0.0000 4427.6701 -15534.5539 319.1442 -15516.6865 -15514.2519 315.8227 PRESSURE: 187650 0 0 0 0 0 0 0 0 0 GPRESSURE: 187650 0 0 0 0 0 0 0 0 0 PRESSAVG: 187650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187650 0 0 0 0 0 0 0 0 0 ENERGY: 187650 243.9515 692.4205 301.8396 37.0397 -22807.3333 1567.5316 3.8914 0.0000 4428.7720 -15531.8869 319.2236 -15513.1352 -15514.3181 316.1967 PRESSURE: 187700 0 0 0 0 0 0 0 0 0 GPRESSURE: 187700 0 0 0 0 0 0 0 0 0 PRESSAVG: 187700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187700 0 0 0 0 0 0 0 0 0 ENERGY: 187700 234.7907 742.4380 299.1029 51.0567 -22688.1846 1442.2621 5.8215 0.0000 4380.8385 -15531.8742 315.7686 -15513.5298 -15513.8766 317.5339 PRESSURE: 187750 0 0 0 0 0 0 0 0 0 GPRESSURE: 187750 0 0 0 0 0 0 0 0 0 PRESSAVG: 187750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187750 0 0 0 0 0 0 0 0 0 ENERGY: 187750 218.3014 675.7044 280.1069 34.8802 -22707.3022 1520.6068 2.4810 0.0000 4441.2730 -15533.9485 320.1246 -15516.2729 -15513.9264 314.5403 PRESSURE: 187800 0 0 0 0 0 0 0 0 0 GPRESSURE: 187800 0 0 0 0 0 0 0 0 0 PRESSAVG: 187800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187800 0 0 0 0 0 0 0 0 0 ENERGY: 187800 260.3819 702.6402 292.5226 42.2038 -22775.2366 1597.3269 4.9841 0.0000 4343.3412 -15531.8359 313.0658 -15513.3164 -15514.2322 314.5554 PRESSURE: 187850 0 0 0 0 0 0 0 0 0 GPRESSURE: 187850 0 0 0 0 0 0 0 0 0 PRESSAVG: 187850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187850 0 0 0 0 0 0 0 0 0 ENERGY: 187850 265.8382 702.6222 295.4954 46.1736 -22877.9839 1663.4774 2.8539 0.0000 4369.4709 -15532.0523 314.9492 -15513.4792 -15514.3471 315.3752 PRESSURE: 187900 0 0 0 0 0 0 0 0 0 GPRESSURE: 187900 0 0 0 0 0 0 0 0 0 PRESSAVG: 187900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187900 0 0 0 0 0 0 0 0 0 ENERGY: 187900 231.7723 707.8309 293.4869 42.8041 -22743.5384 1523.6271 7.0441 0.0000 4402.9561 -15534.0169 317.3628 -15516.1563 -15513.8656 317.4143 PRESSURE: 187950 0 0 0 0 0 0 0 0 0 GPRESSURE: 187950 0 0 0 0 0 0 0 0 0 PRESSAVG: 187950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187950 0 0 0 0 0 0 0 0 0 ENERGY: 187950 238.1302 739.9695 301.7709 34.1656 -22834.6279 1593.2495 3.2800 0.0000 4391.4081 -15532.6540 316.5304 -15514.4265 -15514.1661 312.8397 PRESSURE: 188000 0 0 0 0 0 0 0 0 0 GPRESSURE: 188000 0 0 0 0 0 0 0 0 0 PRESSAVG: 188000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188000 0 0 0 0 0 0 0 0 0 TIMING: 188000 CPU: 26701.5, 0.142254/step Wall: 26730.1, 0.142234/step, 12.327 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 188000 231.3000 689.1006 296.3131 51.0505 -22837.3588 1610.2331 2.5713 0.0000 4423.3786 -15533.4116 318.8348 -15515.3987 -15514.1556 316.4280 PRESSURE: 188050 0 0 0 0 0 0 0 0 0 GPRESSURE: 188050 0 0 0 0 0 0 0 0 0 PRESSAVG: 188050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188050 0 0 0 0 0 0 0 0 0 ENERGY: 188050 251.9687 706.9597 297.2361 44.1027 -22751.5289 1572.9544 7.7888 0.0000 4337.7195 -15532.7990 312.6606 -15514.5671 -15514.1692 315.1078 PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 256.8746 696.0213 311.3327 41.4145 -22882.8382 1666.4555 4.1935 0.0000 4375.0386 -15531.5076 315.3505 -15512.9428 -15513.5738 312.7116 PRESSURE: 188150 0 0 0 0 0 0 0 0 0 GPRESSURE: 188150 0 0 0 0 0 0 0 0 0 PRESSAVG: 188150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188150 0 0 0 0 0 0 0 0 0 ENERGY: 188150 228.7644 700.1947 296.0616 49.1196 -22859.1303 1606.1152 4.5528 0.0000 4441.0205 -15533.3015 320.1064 -15515.0580 -15513.5859 317.0915 PRESSURE: 188200 0 0 0 0 0 0 0 0 0 GPRESSURE: 188200 0 0 0 0 0 0 0 0 0 PRESSAVG: 188200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188200 0 0 0 0 0 0 0 0 0 ENERGY: 188200 237.4268 748.5637 294.0570 39.3466 -22769.2012 1567.2706 4.0050 0.0000 4346.2229 -15532.3086 313.2735 -15513.9899 -15513.5211 315.7759 PRESSURE: 188250 0 0 0 0 0 0 0 0 0 GPRESSURE: 188250 0 0 0 0 0 0 0 0 0 PRESSAVG: 188250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188250 0 0 0 0 0 0 0 0 0 ENERGY: 188250 251.2826 739.5531 303.0124 39.8979 -22760.8180 1522.0892 7.1421 0.0000 4365.3539 -15532.4867 314.6524 -15514.1784 -15513.9144 314.9334 PRESSURE: 188300 0 0 0 0 0 0 0 0 0 GPRESSURE: 188300 0 0 0 0 0 0 0 0 0 PRESSAVG: 188300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188300 0 0 0 0 0 0 0 0 0 ENERGY: 188300 235.5861 728.6375 314.0445 39.0936 -22907.1263 1703.5039 3.6468 0.0000 4351.4167 -15531.1973 313.6479 -15512.6004 -15513.4915 316.1535 PRESSURE: 188350 0 0 0 0 0 0 0 0 0 GPRESSURE: 188350 0 0 0 0 0 0 0 0 0 PRESSAVG: 188350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188350 0 0 0 0 0 0 0 0 0 ENERGY: 188350 253.8350 730.4606 312.2995 43.8141 -22843.3969 1602.6095 3.7484 0.0000 4364.0932 -15532.5365 314.5616 -15514.2457 -15513.9488 314.3069 PRESSURE: 188400 0 0 0 0 0 0 0 0 0 GPRESSURE: 188400 0 0 0 0 0 0 0 0 0 PRESSAVG: 188400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188400 0 0 0 0 0 0 0 0 0 ENERGY: 188400 227.3107 740.2959 307.2803 48.4602 -22775.0255 1621.8851 2.6392 0.0000 4294.8397 -15532.3144 309.5698 -15513.9000 -15513.8444 311.4744 PRESSURE: 188450 0 0 0 0 0 0 0 0 0 GPRESSURE: 188450 0 0 0 0 0 0 0 0 0 PRESSAVG: 188450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188450 0 0 0 0 0 0 0 0 0 ENERGY: 188450 216.2068 733.9494 305.6379 43.6929 -22834.9574 1588.6737 1.3440 0.0000 4412.9106 -15532.5422 318.0803 -15513.9206 -15514.2356 313.6990 PRESSURE: 188500 0 0 0 0 0 0 0 0 0 GPRESSURE: 188500 0 0 0 0 0 0 0 0 0 PRESSAVG: 188500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188500 0 0 0 0 0 0 0 0 0 TIMING: 188500 CPU: 26772.8, 0.142506/step Wall: 26801.7, 0.143146/step, 12.3861 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 188500 229.8999 730.5882 308.2889 43.5428 -22709.6271 1516.9539 2.7754 0.0000 4344.7581 -15532.8198 313.1679 -15514.6299 -15513.3350 314.6918 PRESSURE: 188550 0 0 0 0 0 0 0 0 0 GPRESSURE: 188550 0 0 0 0 0 0 0 0 0 PRESSAVG: 188550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188550 0 0 0 0 0 0 0 0 0 ENERGY: 188550 246.8542 766.0928 290.2899 37.4831 -22789.7806 1543.5091 8.0615 0.0000 4365.8967 -15531.5934 314.6916 -15512.8558 -15514.1568 313.7981 PRESSURE: 188600 0 0 0 0 0 0 0 0 0 GPRESSURE: 188600 0 0 0 0 0 0 0 0 0 PRESSAVG: 188600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188600 0 0 0 0 0 0 0 0 0 ENERGY: 188600 251.3081 770.1936 315.0474 41.9199 -22798.4196 1576.1496 1.8464 0.0000 4311.1044 -15530.8502 310.7422 -15511.8430 -15514.0675 314.8476 PRESSURE: 188650 0 0 0 0 0 0 0 0 0 GPRESSURE: 188650 0 0 0 0 0 0 0 0 0 PRESSAVG: 188650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188650 0 0 0 0 0 0 0 0 0 ENERGY: 188650 227.1500 704.7764 310.0032 43.5686 -22842.6049 1671.8474 4.4168 0.0000 4348.5417 -15532.3007 313.4406 -15513.7480 -15513.9889 313.1073 PRESSURE: 188700 0 0 0 0 0 0 0 0 0 GPRESSURE: 188700 0 0 0 0 0 0 0 0 0 PRESSAVG: 188700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188700 0 0 0 0 0 0 0 0 0 ENERGY: 188700 230.7076 672.6553 302.1041 46.2938 -22852.4168 1640.7088 4.7862 0.0000 4421.7659 -15533.3949 318.7186 -15515.0774 -15514.0729 316.4541 PRESSURE: 188750 0 0 0 0 0 0 0 0 0 GPRESSURE: 188750 0 0 0 0 0 0 0 0 0 PRESSAVG: 188750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188750 0 0 0 0 0 0 0 0 0 ENERGY: 188750 236.3809 724.7461 316.9681 36.2131 -22782.0564 1611.1569 7.8960 0.0000 4316.4172 -15532.2781 311.1251 -15513.7249 -15514.0783 312.8665 PRESSURE: 188800 0 0 0 0 0 0 0 0 0 GPRESSURE: 188800 0 0 0 0 0 0 0 0 0 PRESSAVG: 188800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188800 0 0 0 0 0 0 0 0 0 ENERGY: 188800 238.0005 681.6036 307.5980 35.9097 -22740.1668 1613.0721 5.1801 0.0000 4324.9179 -15533.8849 311.7378 -15515.7677 -15514.0006 315.5019 PRESSURE: 188850 0 0 0 0 0 0 0 0 0 GPRESSURE: 188850 0 0 0 0 0 0 0 0 0 PRESSAVG: 188850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188850 0 0 0 0 0 0 0 0 0 ENERGY: 188850 235.5976 719.2582 289.6875 41.3542 -22737.6897 1551.1945 6.0947 0.0000 4361.7121 -15532.7909 314.3899 -15514.3835 -15514.1640 312.2396 PRESSURE: 188900 0 0 0 0 0 0 0 0 0 GPRESSURE: 188900 0 0 0 0 0 0 0 0 0 PRESSAVG: 188900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188900 0 0 0 0 0 0 0 0 0 ENERGY: 188900 230.0074 730.6858 301.8341 45.2851 -22779.6131 1573.7704 1.8663 0.0000 4364.3047 -15531.8592 314.5768 -15512.9587 -15514.0374 314.8588 PRESSURE: 188950 0 0 0 0 0 0 0 0 0 GPRESSURE: 188950 0 0 0 0 0 0 0 0 0 PRESSAVG: 188950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188950 0 0 0 0 0 0 0 0 0 ENERGY: 188950 254.2582 699.8265 295.0158 45.9926 -22812.0066 1618.0497 4.0913 0.0000 4362.0869 -15532.6856 314.4170 -15514.0069 -15513.9744 315.8681 PRESSURE: 189000 0 0 0 0 0 0 0 0 0 GPRESSURE: 189000 0 0 0 0 0 0 0 0 0 PRESSAVG: 189000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189000 0 0 0 0 0 0 0 0 0 TIMING: 189000 CPU: 26843.9, 0.142342/step Wall: 26872.8, 0.14232/step, 12.2949 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 189000 230.0815 737.1539 298.0320 41.5831 -22772.9920 1527.9831 1.3545 0.0000 4405.4824 -15531.3215 317.5449 -15512.0757 -15514.5401 315.9756 PRESSURE: 189050 0 0 0 0 0 0 0 0 0 GPRESSURE: 189050 0 0 0 0 0 0 0 0 0 PRESSAVG: 189050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189050 0 0 0 0 0 0 0 0 0 ENERGY: 189050 264.1356 691.1720 299.0875 45.7792 -22902.4895 1643.8767 3.8386 0.0000 4422.1206 -15532.4793 318.7442 -15513.6874 -15513.8835 316.9402 PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 249.4007 723.0066 307.3720 40.1890 -22787.1839 1577.0211 3.6740 0.0000 4354.8382 -15531.6822 313.8945 -15512.7815 -15513.7975 315.8582 PRESSURE: 189150 0 0 0 0 0 0 0 0 0 GPRESSURE: 189150 0 0 0 0 0 0 0 0 0 PRESSAVG: 189150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189150 0 0 0 0 0 0 0 0 0 ENERGY: 189150 237.7774 733.8807 308.7026 43.7966 -22721.7509 1551.9489 5.1245 0.0000 4308.2869 -15532.2334 310.5391 -15513.2936 -15513.9116 312.7602 PRESSURE: 189200 0 0 0 0 0 0 0 0 0 GPRESSURE: 189200 0 0 0 0 0 0 0 0 0 PRESSAVG: 189200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189200 0 0 0 0 0 0 0 0 0 ENERGY: 189200 217.2945 747.9526 292.7763 45.4918 -22941.2465 1650.8479 5.2636 0.0000 4448.5713 -15533.0486 320.6507 -15514.4481 -15513.5278 316.9303 PRESSURE: 189250 0 0 0 0 0 0 0 0 0 GPRESSURE: 189250 0 0 0 0 0 0 0 0 0 PRESSAVG: 189250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189250 0 0 0 0 0 0 0 0 0 ENERGY: 189250 245.0692 695.7139 315.5419 44.2125 -22976.1583 1687.4790 2.9498 0.0000 4452.1992 -15532.9929 320.9122 -15514.2652 -15514.3345 320.4797 PRESSURE: 189300 0 0 0 0 0 0 0 0 0 GPRESSURE: 189300 0 0 0 0 0 0 0 0 0 PRESSAVG: 189300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189300 0 0 0 0 0 0 0 0 0 ENERGY: 189300 228.3817 700.5113 307.0404 42.5578 -22753.1073 1599.6993 2.1614 0.0000 4339.7783 -15532.9770 312.8090 -15514.5177 -15513.7446 316.6777 PRESSURE: 189350 0 0 0 0 0 0 0 0 0 GPRESSURE: 189350 0 0 0 0 0 0 0 0 0 PRESSAVG: 189350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189350 0 0 0 0 0 0 0 0 0 ENERGY: 189350 233.8973 700.1420 297.3962 35.0329 -22853.4693 1599.6004 2.1826 0.0000 4451.5170 -15533.7009 320.8630 -15515.2956 -15514.0633 314.7259 PRESSURE: 189400 0 0 0 0 0 0 0 0 0 GPRESSURE: 189400 0 0 0 0 0 0 0 0 0 PRESSAVG: 189400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189400 0 0 0 0 0 0 0 0 0 ENERGY: 189400 240.5525 734.3683 293.2534 39.9254 -22673.6239 1474.4490 4.0567 0.0000 4355.2736 -15531.7449 313.9259 -15512.8502 -15513.4464 317.2330 PRESSURE: 189450 0 0 0 0 0 0 0 0 0 GPRESSURE: 189450 0 0 0 0 0 0 0 0 0 PRESSAVG: 189450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189450 0 0 0 0 0 0 0 0 0 ENERGY: 189450 231.8744 704.7299 310.6694 49.6590 -22760.8883 1547.8153 3.0187 0.0000 4378.5982 -15534.5233 315.6071 -15516.4383 -15514.3186 313.1128 PRESSURE: 189500 0 0 0 0 0 0 0 0 0 GPRESSURE: 189500 0 0 0 0 0 0 0 0 0 PRESSAVG: 189500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189500 0 0 0 0 0 0 0 0 0 TIMING: 189500 CPU: 26915.1, 0.142258/step Wall: 26944, 0.14224/step, 12.2682 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 189500 225.9762 753.9064 307.9570 46.9112 -22769.8299 1582.9930 3.5471 0.0000 4316.6888 -15531.8502 311.1447 -15512.9537 -15513.9462 312.8126 PRESSURE: 189550 0 0 0 0 0 0 0 0 0 GPRESSURE: 189550 0 0 0 0 0 0 0 0 0 PRESSAVG: 189550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189550 0 0 0 0 0 0 0 0 0 ENERGY: 189550 249.1039 722.5868 307.3255 48.8637 -22810.5095 1655.0172 1.4427 0.0000 4293.6727 -15532.4970 309.4857 -15513.7644 -15513.7476 312.7508 PRESSURE: 189600 0 0 0 0 0 0 0 0 0 GPRESSURE: 189600 0 0 0 0 0 0 0 0 0 PRESSAVG: 189600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189600 0 0 0 0 0 0 0 0 0 ENERGY: 189600 254.9855 692.8011 318.7232 41.3395 -22717.1035 1537.8762 4.7663 0.0000 4333.1571 -15533.4547 312.3317 -15515.1919 -15513.7865 313.5462 PRESSURE: 189650 0 0 0 0 0 0 0 0 0 GPRESSURE: 189650 0 0 0 0 0 0 0 0 0 PRESSAVG: 189650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189650 0 0 0 0 0 0 0 0 0 ENERGY: 189650 248.8210 716.5244 301.5781 43.6650 -22902.1307 1670.3200 5.6491 0.0000 4382.0083 -15533.5646 315.8529 -15514.9437 -15514.3922 313.8640 PRESSURE: 189700 0 0 0 0 0 0 0 0 0 GPRESSURE: 189700 0 0 0 0 0 0 0 0 0 PRESSAVG: 189700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189700 0 0 0 0 0 0 0 0 0 ENERGY: 189700 236.4004 736.6080 317.6852 42.8778 -22924.9380 1688.6734 4.1496 0.0000 4365.1739 -15533.3696 314.6395 -15514.8064 -15513.7520 316.1873 PRESSURE: 189750 0 0 0 0 0 0 0 0 0 GPRESSURE: 189750 0 0 0 0 0 0 0 0 0 PRESSAVG: 189750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189750 0 0 0 0 0 0 0 0 0 ENERGY: 189750 261.0188 746.7011 316.0856 46.5365 -22900.4458 1637.2434 3.9160 0.0000 4358.2060 -15530.7383 314.1372 -15511.3588 -15513.6136 317.9557 PRESSURE: 189800 0 0 0 0 0 0 0 0 0 GPRESSURE: 189800 0 0 0 0 0 0 0 0 0 PRESSAVG: 189800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189800 0 0 0 0 0 0 0 0 0 ENERGY: 189800 252.4916 719.4947 301.8699 43.4160 -22870.6681 1598.2048 3.1763 0.0000 4418.4444 -15533.5705 318.4792 -15515.0140 -15514.2696 315.2917 PRESSURE: 189850 0 0 0 0 0 0 0 0 0 GPRESSURE: 189850 0 0 0 0 0 0 0 0 0 PRESSAVG: 189850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189850 0 0 0 0 0 0 0 0 0 ENERGY: 189850 217.8125 703.4397 307.6780 44.4327 -22787.6199 1656.8241 3.4961 0.0000 4321.6441 -15532.2926 311.5019 -15513.3305 -15513.7622 314.7918 PRESSURE: 189900 0 0 0 0 0 0 0 0 0 GPRESSURE: 189900 0 0 0 0 0 0 0 0 0 PRESSAVG: 189900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189900 0 0 0 0 0 0 0 0 0 ENERGY: 189900 254.3265 698.1316 308.9326 40.2013 -22709.1239 1550.7952 5.5040 0.0000 4318.9095 -15532.3233 311.3047 -15513.3822 -15513.7574 315.6133 PRESSURE: 189950 0 0 0 0 0 0 0 0 0 GPRESSURE: 189950 0 0 0 0 0 0 0 0 0 PRESSAVG: 189950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189950 0 0 0 0 0 0 0 0 0 ENERGY: 189950 222.4809 729.4509 302.4339 42.2238 -22758.7942 1511.5467 8.2040 0.0000 4409.1478 -15533.3062 317.8091 -15514.8211 -15513.7077 314.2247 PRESSURE: 190000 0 0 0 0 0 0 0 0 0 GPRESSURE: 190000 0 0 0 0 0 0 0 0 0 PRESSAVG: 190000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190000 0 0 0 0 0 0 0 0 0 TIMING: 190000 CPU: 26986.1, 0.142082/step Wall: 27015, 0.14206/step, 12.233 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 190000 237.6954 752.4634 307.0115 43.1929 -22839.3519 1632.7535 6.1258 0.0000 4328.2450 -15531.8646 311.9776 -15512.8383 -15513.7652 314.2621 PRESSURE: 190050 0 0 0 0 0 0 0 0 0 GPRESSURE: 190050 0 0 0 0 0 0 0 0 0 PRESSAVG: 190050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190050 0 0 0 0 0 0 0 0 0 ENERGY: 190050 259.8865 714.0197 317.4971 44.0366 -22929.4921 1685.8902 4.0441 0.0000 4370.7802 -15533.3376 315.0436 -15514.5448 -15513.7884 318.0154 PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 235.1861 716.2383 317.9004 48.4238 -22855.7311 1615.4152 6.6189 0.0000 4384.9634 -15530.9850 316.0659 -15511.8018 -15513.5049 316.5970 PRESSURE: 190150 0 0 0 0 0 0 0 0 0 GPRESSURE: 190150 0 0 0 0 0 0 0 0 0 PRESSAVG: 190150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190150 0 0 0 0 0 0 0 0 0 ENERGY: 190150 254.4493 740.5344 303.4276 35.7470 -22862.0908 1672.4684 1.7295 0.0000 4322.7858 -15530.9487 311.5842 -15511.6032 -15513.5410 314.9707 PRESSURE: 190200 0 0 0 0 0 0 0 0 0 GPRESSURE: 190200 0 0 0 0 0 0 0 0 0 PRESSAVG: 190200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190200 0 0 0 0 0 0 0 0 0 ENERGY: 190200 238.8300 747.2150 318.7632 32.7770 -22889.2678 1614.0503 1.8125 0.0000 4402.7593 -15533.0605 317.3486 -15514.5036 -15513.9607 313.9188 PRESSURE: 190250 0 0 0 0 0 0 0 0 0 GPRESSURE: 190250 0 0 0 0 0 0 0 0 0 PRESSAVG: 190250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190250 0 0 0 0 0 0 0 0 0 ENERGY: 190250 243.6187 727.9051 301.7847 40.0772 -22905.2656 1590.4603 2.1136 0.0000 4464.1750 -15535.1309 321.7754 -15517.2815 -15514.1080 314.4859 PRESSURE: 190300 0 0 0 0 0 0 0 0 0 GPRESSURE: 190300 0 0 0 0 0 0 0 0 0 PRESSAVG: 190300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190300 0 0 0 0 0 0 0 0 0 ENERGY: 190300 242.5363 743.5211 298.8149 42.1836 -22645.1551 1517.6977 6.9520 0.0000 4263.3285 -15530.1209 307.2985 -15510.6002 -15513.6528 310.5713 PRESSURE: 190350 0 0 0 0 0 0 0 0 0 GPRESSURE: 190350 0 0 0 0 0 0 0 0 0 PRESSAVG: 190350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190350 0 0 0 0 0 0 0 0 0 ENERGY: 190350 246.1326 735.8272 311.2550 37.7343 -22727.7276 1555.9928 4.0626 0.0000 4304.7650 -15531.9581 310.2852 -15513.1608 -15513.6881 310.6329 PRESSURE: 190400 0 0 0 0 0 0 0 0 0 GPRESSURE: 190400 0 0 0 0 0 0 0 0 0 PRESSAVG: 190400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190400 0 0 0 0 0 0 0 0 0 ENERGY: 190400 242.7453 696.6147 315.5788 43.1305 -22662.9505 1503.8658 4.6574 0.0000 4323.6656 -15532.6925 311.6476 -15514.2373 -15513.7658 311.4513 PRESSURE: 190450 0 0 0 0 0 0 0 0 0 GPRESSURE: 190450 0 0 0 0 0 0 0 0 0 PRESSAVG: 190450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190450 0 0 0 0 0 0 0 0 0 ENERGY: 190450 226.0742 705.6171 293.1791 37.8459 -22770.0914 1575.2579 9.4764 0.0000 4388.8703 -15533.7705 316.3475 -15515.6244 -15513.6317 314.9439 PRESSURE: 190500 0 0 0 0 0 0 0 0 0 GPRESSURE: 190500 0 0 0 0 0 0 0 0 0 PRESSAVG: 190500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190500 0 0 0 0 0 0 0 0 0 TIMING: 190500 CPU: 27057.5, 0.142692/step Wall: 27086.6, 0.143308/step, 12.3205 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 190500 242.6732 718.4168 285.1702 36.0407 -22725.1342 1608.6492 4.0645 0.0000 4298.6170 -15531.5026 309.8421 -15512.7798 -15513.7675 313.4159 PRESSURE: 190550 0 0 0 0 0 0 0 0 0 GPRESSURE: 190550 0 0 0 0 0 0 0 0 0 PRESSAVG: 190550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190550 0 0 0 0 0 0 0 0 0 ENERGY: 190550 235.4578 685.9259 302.5188 38.1170 -22721.6320 1579.9158 3.0714 0.0000 4343.7793 -15532.8459 313.0974 -15514.3794 -15514.0906 312.4676 PRESSURE: 190600 0 0 0 0 0 0 0 0 0 GPRESSURE: 190600 0 0 0 0 0 0 0 0 0 PRESSAVG: 190600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190600 0 0 0 0 0 0 0 0 0 ENERGY: 190600 262.2582 716.8441 308.7442 47.1314 -22889.0860 1661.0595 5.9385 0.0000 4355.4628 -15531.6473 313.9395 -15512.6532 -15514.1077 314.4283 PRESSURE: 190650 0 0 0 0 0 0 0 0 0 GPRESSURE: 190650 0 0 0 0 0 0 0 0 0 PRESSAVG: 190650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190650 0 0 0 0 0 0 0 0 0 ENERGY: 190650 236.5474 720.3045 298.5206 41.6053 -22760.2816 1601.7788 2.1324 0.0000 4327.0496 -15532.3430 311.8915 -15513.8007 -15513.7351 315.7501 PRESSURE: 190700 0 0 0 0 0 0 0 0 0 GPRESSURE: 190700 0 0 0 0 0 0 0 0 0 PRESSAVG: 190700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190700 0 0 0 0 0 0 0 0 0 ENERGY: 190700 233.6436 701.6847 295.0912 36.8557 -22701.0650 1538.1337 3.4684 0.0000 4359.2850 -15532.9027 314.2150 -15514.4618 -15514.3442 314.6484 PRESSURE: 190750 0 0 0 0 0 0 0 0 0 GPRESSURE: 190750 0 0 0 0 0 0 0 0 0 PRESSAVG: 190750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190750 0 0 0 0 0 0 0 0 0 ENERGY: 190750 247.4109 703.0462 303.2482 34.4524 -22765.5837 1587.8856 2.3004 0.0000 4354.9875 -15532.2525 313.9052 -15513.8289 -15513.8208 313.4692 PRESSURE: 190800 0 0 0 0 0 0 0 0 0 GPRESSURE: 190800 0 0 0 0 0 0 0 0 0 PRESSAVG: 190800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190800 0 0 0 0 0 0 0 0 0 ENERGY: 190800 221.0344 697.4313 307.7056 41.4304 -22759.6581 1573.9754 2.7057 0.0000 4382.5080 -15532.8673 315.8889 -15514.7632 -15513.4421 315.7819 PRESSURE: 190850 0 0 0 0 0 0 0 0 0 GPRESSURE: 190850 0 0 0 0 0 0 0 0 0 PRESSAVG: 190850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190850 0 0 0 0 0 0 0 0 0 ENERGY: 190850 247.1603 693.9672 296.8462 35.0898 -22746.2650 1612.7077 9.1113 0.0000 4320.8056 -15530.5769 311.4414 -15511.7821 -15513.2455 314.0046 PRESSURE: 190900 0 0 0 0 0 0 0 0 0 GPRESSURE: 190900 0 0 0 0 0 0 0 0 0 PRESSAVG: 190900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190900 0 0 0 0 0 0 0 0 0 ENERGY: 190900 264.8963 686.4147 303.9256 35.0958 -22708.7584 1528.2884 2.8847 0.0000 4355.6665 -15531.5864 313.9542 -15513.0016 -15514.1007 315.2326 PRESSURE: 190950 0 0 0 0 0 0 0 0 0 GPRESSURE: 190950 0 0 0 0 0 0 0 0 0 PRESSAVG: 190950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190950 0 0 0 0 0 0 0 0 0 ENERGY: 190950 246.3675 725.6898 300.8455 45.2609 -22703.5380 1533.8952 3.9312 0.0000 4317.3254 -15530.2224 311.1906 -15511.3182 -15513.5134 314.6804 PRESSURE: 191000 0 0 0 0 0 0 0 0 0 GPRESSURE: 191000 0 0 0 0 0 0 0 0 0 PRESSAVG: 191000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191000 0 0 0 0 0 0 0 0 0 TIMING: 191000 CPU: 27128.4, 0.14187/step Wall: 27157.6, 0.141853/step, 12.1757 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 191000 229.7549 719.9963 313.0846 41.8541 -22763.9182 1609.2791 5.8849 0.0000 4312.2445 -15531.8199 310.8243 -15513.2442 -15513.7182 311.5470 PRESSURE: 191050 0 0 0 0 0 0 0 0 0 GPRESSURE: 191050 0 0 0 0 0 0 0 0 0 PRESSAVG: 191050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191050 0 0 0 0 0 0 0 0 0 ENERGY: 191050 220.3231 734.6531 294.1583 43.9691 -22674.8860 1509.4303 4.6520 0.0000 4335.5060 -15532.1941 312.5010 -15513.7681 -15513.8989 312.8637 PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 229.1181 686.3909 307.9185 37.7544 -22711.6594 1604.2625 3.8916 0.0000 4309.8008 -15532.5226 310.6482 -15514.3042 -15513.7606 312.0023 PRESSURE: 191150 0 0 0 0 0 0 0 0 0 GPRESSURE: 191150 0 0 0 0 0 0 0 0 0 PRESSAVG: 191150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191150 0 0 0 0 0 0 0 0 0 ENERGY: 191150 245.8851 713.1138 297.9360 40.8260 -22747.7500 1545.2291 5.0306 0.0000 4366.2068 -15533.5226 314.7139 -15515.4950 -15514.2209 314.2425 PRESSURE: 191200 0 0 0 0 0 0 0 0 0 GPRESSURE: 191200 0 0 0 0 0 0 0 0 0 PRESSAVG: 191200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191200 0 0 0 0 0 0 0 0 0 ENERGY: 191200 250.5989 724.4215 293.7313 53.5128 -22735.6100 1552.0995 4.9120 0.0000 4325.2606 -15531.0732 311.7625 -15512.1737 -15513.7753 313.3243 PRESSURE: 191250 0 0 0 0 0 0 0 0 0 GPRESSURE: 191250 0 0 0 0 0 0 0 0 0 PRESSAVG: 191250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191250 0 0 0 0 0 0 0 0 0 ENERGY: 191250 236.2883 716.3510 288.3308 41.9357 -22878.9778 1712.4683 4.6893 0.0000 4346.5107 -15532.4037 313.2942 -15513.6561 -15514.0542 316.2029 PRESSURE: 191300 0 0 0 0 0 0 0 0 0 GPRESSURE: 191300 0 0 0 0 0 0 0 0 0 PRESSAVG: 191300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191300 0 0 0 0 0 0 0 0 0 ENERGY: 191300 232.1374 740.5353 296.5867 42.9073 -22883.7875 1680.3108 2.9934 0.0000 4356.1745 -15532.1421 313.9908 -15513.3142 -15513.8116 317.8813 PRESSURE: 191350 0 0 0 0 0 0 0 0 0 GPRESSURE: 191350 0 0 0 0 0 0 0 0 0 PRESSAVG: 191350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191350 0 0 0 0 0 0 0 0 0 ENERGY: 191350 226.7363 684.7443 308.2377 50.5960 -22845.7549 1650.0703 4.4304 0.0000 4387.9948 -15532.9449 316.2844 -15514.4472 -15513.8556 318.1230 PRESSURE: 191400 0 0 0 0 0 0 0 0 0 GPRESSURE: 191400 0 0 0 0 0 0 0 0 0 PRESSAVG: 191400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191400 0 0 0 0 0 0 0 0 0 ENERGY: 191400 227.8768 715.0132 298.6398 47.3275 -22900.7778 1656.8292 7.1368 0.0000 4416.3604 -15531.5941 318.3290 -15512.5894 -15513.9716 316.5114 PRESSURE: 191450 0 0 0 0 0 0 0 0 0 GPRESSURE: 191450 0 0 0 0 0 0 0 0 0 PRESSAVG: 191450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191450 0 0 0 0 0 0 0 0 0 ENERGY: 191450 229.1450 724.2772 290.1847 45.8046 -22910.9906 1724.4448 5.3496 0.0000 4360.1178 -15531.6670 314.2750 -15512.6440 -15513.8803 317.3303 PRESSURE: 191500 0 0 0 0 0 0 0 0 0 GPRESSURE: 191500 0 0 0 0 0 0 0 0 0 PRESSAVG: 191500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191500 0 0 0 0 0 0 0 0 0 TIMING: 191500 CPU: 27199.5, 0.14229/step Wall: 27228.7, 0.142284/step, 12.193 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 191500 223.2560 728.1636 305.8177 44.9051 -22926.9332 1677.4752 9.5897 0.0000 4405.3019 -15532.4239 317.5319 -15513.5265 -15513.7772 315.6250 PRESSURE: 191550 0 0 0 0 0 0 0 0 0 GPRESSURE: 191550 0 0 0 0 0 0 0 0 0 PRESSAVG: 191550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191550 0 0 0 0 0 0 0 0 0 ENERGY: 191550 253.4749 681.3704 292.5322 41.1714 -22791.9255 1639.3230 4.1384 0.0000 4347.1462 -15532.7689 313.3400 -15513.9931 -15513.6262 315.6174 PRESSURE: 191600 0 0 0 0 0 0 0 0 0 GPRESSURE: 191600 0 0 0 0 0 0 0 0 0 PRESSAVG: 191600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191600 0 0 0 0 0 0 0 0 0 ENERGY: 191600 233.3936 710.3937 283.3048 37.3585 -22780.7819 1543.3778 2.9915 0.0000 4436.4598 -15533.5022 319.7777 -15515.1584 -15513.9222 313.3439 PRESSURE: 191650 0 0 0 0 0 0 0 0 0 GPRESSURE: 191650 0 0 0 0 0 0 0 0 0 PRESSAVG: 191650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191650 0 0 0 0 0 0 0 0 0 ENERGY: 191650 222.4936 711.3545 290.7809 41.0941 -22658.8760 1513.4827 2.1094 0.0000 4343.7277 -15533.8331 313.0936 -15515.8641 -15513.8127 315.2362 PRESSURE: 191700 0 0 0 0 0 0 0 0 0 GPRESSURE: 191700 0 0 0 0 0 0 0 0 0 PRESSAVG: 191700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191700 0 0 0 0 0 0 0 0 0 ENERGY: 191700 263.6497 712.3305 290.1193 39.7167 -22770.5629 1561.8779 2.9010 0.0000 4368.1132 -15531.8546 314.8513 -15513.2205 -15513.5403 312.8405 PRESSURE: 191750 0 0 0 0 0 0 0 0 0 GPRESSURE: 191750 0 0 0 0 0 0 0 0 0 PRESSAVG: 191750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191750 0 0 0 0 0 0 0 0 0 ENERGY: 191750 235.7739 708.0995 277.9816 38.0895 -22569.4161 1457.3456 2.8198 0.0000 4317.1478 -15532.1584 311.1778 -15513.8295 -15513.6529 312.6874 PRESSURE: 191800 0 0 0 0 0 0 0 0 0 GPRESSURE: 191800 0 0 0 0 0 0 0 0 0 PRESSAVG: 191800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191800 0 0 0 0 0 0 0 0 0 ENERGY: 191800 226.3528 716.8476 305.1847 43.7364 -22831.4461 1624.8740 1.9489 0.0000 4379.3291 -15533.1726 315.6598 -15514.9848 -15514.0831 312.0286 PRESSURE: 191850 0 0 0 0 0 0 0 0 0 GPRESSURE: 191850 0 0 0 0 0 0 0 0 0 PRESSAVG: 191850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191850 0 0 0 0 0 0 0 0 0 ENERGY: 191850 269.0549 725.4880 302.2106 39.5218 -22790.2433 1534.6140 2.9177 0.0000 4386.0754 -15530.3609 316.1460 -15511.3400 -15513.4533 316.0549 PRESSURE: 191900 0 0 0 0 0 0 0 0 0 GPRESSURE: 191900 0 0 0 0 0 0 0 0 0 PRESSAVG: 191900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191900 0 0 0 0 0 0 0 0 0 ENERGY: 191900 248.6892 714.2042 306.1498 44.5825 -22795.8091 1601.5353 2.5969 0.0000 4345.7364 -15532.3148 313.2384 -15513.9961 -15513.9318 315.7518 PRESSURE: 191950 0 0 0 0 0 0 0 0 0 GPRESSURE: 191950 0 0 0 0 0 0 0 0 0 PRESSAVG: 191950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191950 0 0 0 0 0 0 0 0 0 ENERGY: 191950 240.9705 705.0340 288.9456 49.4567 -22730.5901 1542.3391 1.8068 0.0000 4368.7942 -15533.2432 314.9004 -15515.3263 -15513.7312 313.4431 PRESSURE: 192000 0 0 0 0 0 0 0 0 0 GPRESSURE: 192000 0 0 0 0 0 0 0 0 0 PRESSAVG: 192000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192000 0 0 0 0 0 0 0 0 0 TIMING: 192000 CPU: 27270.3, 0.141494/step Wall: 27299.4, 0.141476/step, 12.1041 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 192000 230.3119 729.4251 300.5016 41.4992 -22760.0003 1569.0607 7.8332 0.0000 4349.7466 -15531.6220 313.5275 -15513.1715 -15514.0041 313.6092 PRESSURE: 192050 0 0 0 0 0 0 0 0 0 GPRESSURE: 192050 0 0 0 0 0 0 0 0 0 PRESSAVG: 192050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192050 0 0 0 0 0 0 0 0 0 ENERGY: 192050 233.8745 713.8755 299.4313 37.2056 -22787.2251 1571.2327 5.5788 0.0000 4394.0250 -15532.0017 316.7190 -15513.2880 -15514.5114 315.4137 PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 243.6691 718.1766 297.7281 45.2077 -22834.6099 1605.1419 2.3038 0.0000 4389.4195 -15532.9632 316.3871 -15514.5254 -15513.9662 315.3123 PRESSURE: 192150 0 0 0 0 0 0 0 0 0 GPRESSURE: 192150 0 0 0 0 0 0 0 0 0 PRESSAVG: 192150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192150 0 0 0 0 0 0 0 0 0 ENERGY: 192150 244.0592 705.9567 292.1288 44.0842 -22762.1489 1547.9187 4.7244 0.0000 4390.9763 -15532.3004 316.4993 -15513.7622 -15513.5006 316.0217 PRESSURE: 192200 0 0 0 0 0 0 0 0 0 GPRESSURE: 192200 0 0 0 0 0 0 0 0 0 PRESSAVG: 192200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192200 0 0 0 0 0 0 0 0 0 ENERGY: 192200 237.0701 725.5067 301.3533 43.7158 -22887.3577 1677.8438 2.8696 0.0000 4366.5336 -15532.4648 314.7375 -15513.7848 -15514.1245 316.2223 PRESSURE: 192250 0 0 0 0 0 0 0 0 0 GPRESSURE: 192250 0 0 0 0 0 0 0 0 0 PRESSAVG: 192250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192250 0 0 0 0 0 0 0 0 0 ENERGY: 192250 248.8238 724.2439 301.9680 36.0643 -22881.0935 1619.5775 2.4788 0.0000 4413.9810 -15533.9562 318.1575 -15515.7046 -15514.3093 316.7602 PRESSURE: 192300 0 0 0 0 0 0 0 0 0 GPRESSURE: 192300 0 0 0 0 0 0 0 0 0 PRESSAVG: 192300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192300 0 0 0 0 0 0 0 0 0 ENERGY: 192300 243.7833 730.9002 305.1742 50.9652 -23004.0162 1672.3932 4.9805 0.0000 4463.0036 -15532.8159 321.6910 -15513.9995 -15513.7224 316.3762 PRESSURE: 192350 0 0 0 0 0 0 0 0 0 GPRESSURE: 192350 0 0 0 0 0 0 0 0 0 PRESSAVG: 192350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192350 0 0 0 0 0 0 0 0 0 ENERGY: 192350 237.7179 700.5455 310.4724 39.3536 -22799.5989 1535.8880 5.8252 0.0000 4436.8654 -15532.9308 319.8070 -15514.5835 -15513.4251 316.6838 PRESSURE: 192400 0 0 0 0 0 0 0 0 0 GPRESSURE: 192400 0 0 0 0 0 0 0 0 0 PRESSAVG: 192400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192400 0 0 0 0 0 0 0 0 0 ENERGY: 192400 239.2805 735.2533 300.8150 44.4858 -22781.2452 1619.5509 1.8418 0.0000 4308.6738 -15531.3441 310.5670 -15512.6170 -15513.4389 315.7571 PRESSURE: 192450 0 0 0 0 0 0 0 0 0 GPRESSURE: 192450 0 0 0 0 0 0 0 0 0 PRESSAVG: 192450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192450 0 0 0 0 0 0 0 0 0 ENERGY: 192450 228.6683 740.8906 302.2175 38.7842 -22634.0459 1492.3335 3.7178 0.0000 4295.8754 -15531.5586 309.6445 -15512.9464 -15513.6605 312.1890 PRESSURE: 192500 0 0 0 0 0 0 0 0 0 GPRESSURE: 192500 0 0 0 0 0 0 0 0 0 PRESSAVG: 192500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192500 0 0 0 0 0 0 0 0 0 TIMING: 192500 CPU: 27341.6, 0.142656/step Wall: 27371.1, 0.14331/step, 12.2411 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 192500 271.9438 722.2226 310.4828 43.9695 -22676.2293 1432.6217 3.1613 0.0000 4360.6266 -15531.2011 314.3117 -15512.4856 -15513.7419 313.2076 PRESSURE: 192550 0 0 0 0 0 0 0 0 0 GPRESSURE: 192550 0 0 0 0 0 0 0 0 0 PRESSAVG: 192550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192550 0 0 0 0 0 0 0 0 0 ENERGY: 192550 243.3575 746.5942 315.0017 39.0570 -22773.1364 1582.7993 5.2621 0.0000 4309.8933 -15531.1713 310.6549 -15512.3530 -15514.1089 313.2394 PRESSURE: 192600 0 0 0 0 0 0 0 0 0 GPRESSURE: 192600 0 0 0 0 0 0 0 0 0 PRESSAVG: 192600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192600 0 0 0 0 0 0 0 0 0 ENERGY: 192600 231.8369 717.2414 297.7923 44.3356 -22788.2999 1546.9345 5.4823 0.0000 4412.7009 -15531.9760 318.0652 -15513.0847 -15514.4470 313.0478 PRESSURE: 192650 0 0 0 0 0 0 0 0 0 GPRESSURE: 192650 0 0 0 0 0 0 0 0 0 PRESSAVG: 192650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192650 0 0 0 0 0 0 0 0 0 ENERGY: 192650 232.7782 750.3521 299.7675 53.9625 -22793.8828 1551.6871 7.1735 0.0000 4367.5906 -15530.5714 314.8137 -15511.4454 -15513.5018 314.6576 PRESSURE: 192700 0 0 0 0 0 0 0 0 0 GPRESSURE: 192700 0 0 0 0 0 0 0 0 0 PRESSAVG: 192700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192700 0 0 0 0 0 0 0 0 0 ENERGY: 192700 246.2056 708.1732 288.6018 42.5895 -22880.5601 1688.8886 4.3914 0.0000 4368.7681 -15532.9419 314.8985 -15514.2503 -15514.2255 315.5968 PRESSURE: 192750 0 0 0 0 0 0 0 0 0 GPRESSURE: 192750 0 0 0 0 0 0 0 0 0 PRESSAVG: 192750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192750 0 0 0 0 0 0 0 0 0 ENERGY: 192750 231.7479 710.6038 296.5014 43.6310 -22832.0900 1653.8332 2.8252 0.0000 4361.1659 -15531.7814 314.3506 -15513.1259 -15513.5237 313.8737 PRESSURE: 192800 0 0 0 0 0 0 0 0 0 GPRESSURE: 192800 0 0 0 0 0 0 0 0 0 PRESSAVG: 192800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192800 0 0 0 0 0 0 0 0 0 ENERGY: 192800 234.6691 698.6438 289.7003 49.7149 -22828.0389 1670.3020 0.3575 0.0000 4351.3323 -15533.3192 313.6418 -15515.0453 -15514.4385 312.3830 PRESSURE: 192850 0 0 0 0 0 0 0 0 0 GPRESSURE: 192850 0 0 0 0 0 0 0 0 0 PRESSAVG: 192850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192850 0 0 0 0 0 0 0 0 0 ENERGY: 192850 235.1494 736.2362 308.6845 39.7958 -22778.9959 1581.5992 3.9638 0.0000 4340.8393 -15532.7277 312.8854 -15514.3631 -15514.0067 314.4893 PRESSURE: 192900 0 0 0 0 0 0 0 0 0 GPRESSURE: 192900 0 0 0 0 0 0 0 0 0 PRESSAVG: 192900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192900 0 0 0 0 0 0 0 0 0 ENERGY: 192900 253.0709 705.9599 285.0854 48.8066 -22773.2046 1609.5053 3.4195 0.0000 4335.7905 -15531.5664 312.5215 -15512.6424 -15513.6489 315.7120 PRESSURE: 192950 0 0 0 0 0 0 0 0 0 GPRESSURE: 192950 0 0 0 0 0 0 0 0 0 PRESSAVG: 192950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192950 0 0 0 0 0 0 0 0 0 ENERGY: 192950 253.0368 662.7647 298.3641 42.7830 -22811.4183 1615.3862 1.8057 0.0000 4403.6399 -15533.6377 317.4121 -15515.1790 -15514.5419 312.9904 PRESSURE: 193000 0 0 0 0 0 0 0 0 0 GPRESSURE: 193000 0 0 0 0 0 0 0 0 0 PRESSAVG: 193000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193000 0 0 0 0 0 0 0 0 0 TIMING: 193000 CPU: 27412.9, 0.142558/step Wall: 27442.4, 0.142546/step, 12.156 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 193000 257.1365 704.6273 282.0159 41.4650 -22568.6863 1426.7923 1.9984 0.0000 4322.3582 -15532.2928 311.5533 -15513.9062 -15513.6128 313.2834 PRESSURE: 193050 0 0 0 0 0 0 0 0 0 GPRESSURE: 193050 0 0 0 0 0 0 0 0 0 PRESSAVG: 193050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193050 0 0 0 0 0 0 0 0 0 ENERGY: 193050 239.7162 700.9478 295.2457 45.1681 -22666.7987 1529.7976 3.6652 0.0000 4320.0674 -15532.1907 311.3882 -15513.5743 -15513.9282 310.4104 PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 236.5532 693.9038 293.0471 37.6451 -22703.7598 1547.5464 5.4422 0.0000 4356.3410 -15533.2810 314.0028 -15515.3202 -15513.8652 313.7952 PRESSURE: 193150 0 0 0 0 0 0 0 0 0 GPRESSURE: 193150 0 0 0 0 0 0 0 0 0 PRESSAVG: 193150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193150 0 0 0 0 0 0 0 0 0 ENERGY: 193150 243.9288 701.1143 301.0185 35.2764 -22794.0247 1577.2631 3.0686 0.0000 4398.5353 -15533.8198 317.0441 -15515.6538 -15514.5684 315.2822 PRESSURE: 193200 0 0 0 0 0 0 0 0 0 GPRESSURE: 193200 0 0 0 0 0 0 0 0 0 PRESSAVG: 193200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193200 0 0 0 0 0 0 0 0 0 ENERGY: 193200 234.2447 718.5557 287.8989 40.8221 -22752.6417 1539.3023 8.4176 0.0000 4391.5934 -15531.8071 316.5438 -15513.0347 -15514.2633 315.3151 PRESSURE: 193250 0 0 0 0 0 0 0 0 0 GPRESSURE: 193250 0 0 0 0 0 0 0 0 0 PRESSAVG: 193250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193250 0 0 0 0 0 0 0 0 0 ENERGY: 193250 241.7192 699.5978 291.1986 42.6962 -22812.5692 1608.4786 4.6340 0.0000 4391.3916 -15532.8530 316.5292 -15514.5774 -15513.8110 315.2553 PRESSURE: 193300 0 0 0 0 0 0 0 0 0 GPRESSURE: 193300 0 0 0 0 0 0 0 0 0 PRESSAVG: 193300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193300 0 0 0 0 0 0 0 0 0 ENERGY: 193300 239.9652 690.5422 288.1655 45.3280 -22948.8502 1782.9295 3.4599 0.0000 4365.7185 -15532.7414 314.6787 -15514.2334 -15514.4977 314.6362 PRESSURE: 193350 0 0 0 0 0 0 0 0 0 GPRESSURE: 193350 0 0 0 0 0 0 0 0 0 PRESSAVG: 193350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193350 0 0 0 0 0 0 0 0 0 ENERGY: 193350 250.1389 693.9350 289.5582 39.9235 -22629.9235 1518.2222 2.6729 0.0000 4304.2452 -15531.2275 310.2478 -15512.7771 -15513.5946 312.5538 PRESSURE: 193400 0 0 0 0 0 0 0 0 0 GPRESSURE: 193400 0 0 0 0 0 0 0 0 0 PRESSAVG: 193400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193400 0 0 0 0 0 0 0 0 0 ENERGY: 193400 237.3113 705.7619 294.2263 44.8706 -22821.8372 1637.0662 6.7015 0.0000 4364.1822 -15531.7172 314.5680 -15513.1516 -15513.8888 314.6147 PRESSURE: 193450 0 0 0 0 0 0 0 0 0 GPRESSURE: 193450 0 0 0 0 0 0 0 0 0 PRESSAVG: 193450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193450 0 0 0 0 0 0 0 0 0 ENERGY: 193450 254.8553 685.1009 296.7659 40.9112 -22679.0290 1532.9818 7.1664 0.0000 4328.9310 -15532.3165 312.0271 -15513.8315 -15514.3118 314.3363 PRESSURE: 193500 0 0 0 0 0 0 0 0 0 GPRESSURE: 193500 0 0 0 0 0 0 0 0 0 PRESSAVG: 193500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193500 0 0 0 0 0 0 0 0 0 TIMING: 193500 CPU: 27483.9, 0.14208/step Wall: 27513.4, 0.142059/step, 12.0947 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 193500 218.1400 738.6927 294.2165 37.3509 -22836.0208 1601.4576 3.9141 0.0000 4408.0528 -15534.1962 317.7302 -15516.4350 -15514.2529 314.2787 PRESSURE: 193550 0 0 0 0 0 0 0 0 0 GPRESSURE: 193550 0 0 0 0 0 0 0 0 0 PRESSAVG: 193550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193550 0 0 0 0 0 0 0 0 0 ENERGY: 193550 235.5455 677.5013 297.0114 40.4880 -22761.5953 1594.8328 4.9452 0.0000 4378.7313 -15532.5398 315.6167 -15514.2376 -15514.1429 313.4336 PRESSURE: 193600 0 0 0 0 0 0 0 0 0 GPRESSURE: 193600 0 0 0 0 0 0 0 0 0 PRESSAVG: 193600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193600 0 0 0 0 0 0 0 0 0 ENERGY: 193600 234.0869 740.3261 294.0639 36.3124 -22702.3305 1581.5476 2.6859 0.0000 4283.6719 -15529.6357 308.7648 -15510.6237 -15513.2706 314.4296 PRESSURE: 193650 0 0 0 0 0 0 0 0 0 GPRESSURE: 193650 0 0 0 0 0 0 0 0 0 PRESSAVG: 193650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193650 0 0 0 0 0 0 0 0 0 ENERGY: 193650 234.4739 682.4510 306.1098 39.9661 -22719.7358 1603.7192 6.4586 0.0000 4313.5677 -15532.9894 310.9197 -15514.9991 -15514.4731 309.8970 PRESSURE: 193700 0 0 0 0 0 0 0 0 0 GPRESSURE: 193700 0 0 0 0 0 0 0 0 0 PRESSAVG: 193700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193700 0 0 0 0 0 0 0 0 0 ENERGY: 193700 230.4062 718.1320 290.3925 38.9550 -22824.2369 1617.5733 5.0675 0.0000 4390.4133 -15533.2971 316.4587 -15515.3593 -15513.6977 312.5471 PRESSURE: 193750 0 0 0 0 0 0 0 0 0 GPRESSURE: 193750 0 0 0 0 0 0 0 0 0 PRESSAVG: 193750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193750 0 0 0 0 0 0 0 0 0 ENERGY: 193750 226.7279 733.0911 310.4935 42.9732 -22803.7726 1536.4958 3.0059 0.0000 4418.7053 -15532.2801 318.4980 -15513.9177 -15514.0631 317.0244 PRESSURE: 193800 0 0 0 0 0 0 0 0 0 GPRESSURE: 193800 0 0 0 0 0 0 0 0 0 PRESSAVG: 193800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193800 0 0 0 0 0 0 0 0 0 ENERGY: 193800 248.8781 702.2810 301.9236 42.5282 -22765.9119 1603.2110 2.2405 0.0000 4332.3242 -15532.5252 312.2717 -15514.1655 -15513.6813 312.7648 PRESSURE: 193850 0 0 0 0 0 0 0 0 0 GPRESSURE: 193850 0 0 0 0 0 0 0 0 0 PRESSAVG: 193850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193850 0 0 0 0 0 0 0 0 0 ENERGY: 193850 236.0785 721.1456 304.1082 43.5098 -22845.9053 1591.4658 3.7569 0.0000 4412.0107 -15533.8297 318.0154 -15515.7471 -15514.4962 311.4372 PRESSURE: 193900 0 0 0 0 0 0 0 0 0 GPRESSURE: 193900 0 0 0 0 0 0 0 0 0 PRESSAVG: 193900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193900 0 0 0 0 0 0 0 0 0 ENERGY: 193900 241.4641 711.9916 312.8819 39.6807 -22688.1744 1518.4713 4.9362 0.0000 4326.7867 -15531.9620 311.8725 -15513.4580 -15513.5997 314.7300 PRESSURE: 193950 0 0 0 0 0 0 0 0 0 GPRESSURE: 193950 0 0 0 0 0 0 0 0 0 PRESSAVG: 193950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193950 0 0 0 0 0 0 0 0 0 ENERGY: 193950 249.3206 727.6411 299.0489 50.7752 -22830.2171 1627.4463 5.6114 0.0000 4339.1644 -15531.2092 312.7647 -15512.4585 -15513.7979 313.6355 PRESSURE: 194000 0 0 0 0 0 0 0 0 0 GPRESSURE: 194000 0 0 0 0 0 0 0 0 0 PRESSAVG: 194000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194000 0 0 0 0 0 0 0 0 0 TIMING: 194000 CPU: 27555.2, 0.142476/step Wall: 27584.6, 0.142456/step, 12.1088 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 194000 229.8764 693.7954 301.3523 49.3610 -22839.4858 1644.8063 6.1718 0.0000 4381.9756 -15532.1470 315.8505 -15513.6591 -15513.8991 314.9562 PRESSURE: 194050 0 0 0 0 0 0 0 0 0 GPRESSURE: 194050 0 0 0 0 0 0 0 0 0 PRESSAVG: 194050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194050 0 0 0 0 0 0 0 0 0 ENERGY: 194050 240.6663 667.9344 283.3381 40.6520 -22831.5374 1696.8861 4.8473 0.0000 4363.4706 -15533.7424 314.5167 -15515.9288 -15513.7141 312.8849 PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 219.8985 705.8306 293.3107 36.2144 -22804.2016 1600.8909 7.1972 0.0000 4409.2901 -15531.5693 317.8193 -15513.2835 -15513.6673 314.9807 PRESSURE: 194150 0 0 0 0 0 0 0 0 0 GPRESSURE: 194150 0 0 0 0 0 0 0 0 0 PRESSAVG: 194150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194150 0 0 0 0 0 0 0 0 0 ENERGY: 194150 227.3264 697.7758 295.3176 35.8923 -22605.7119 1491.7707 3.4065 0.0000 4323.2875 -15530.9351 311.6203 -15512.6415 -15513.5774 312.9214 PRESSURE: 194200 0 0 0 0 0 0 0 0 0 GPRESSURE: 194200 0 0 0 0 0 0 0 0 0 PRESSAVG: 194200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194200 0 0 0 0 0 0 0 0 0 ENERGY: 194200 236.0138 695.1780 301.2820 38.4625 -22660.5451 1540.7627 2.6264 0.0000 4314.3281 -15531.8916 310.9745 -15513.8069 -15513.5442 316.8886 PRESSURE: 194250 0 0 0 0 0 0 0 0 0 GPRESSURE: 194250 0 0 0 0 0 0 0 0 0 PRESSAVG: 194250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194250 0 0 0 0 0 0 0 0 0 ENERGY: 194250 266.8816 661.1289 303.0993 37.6471 -22715.2452 1555.7278 2.7116 0.0000 4355.6507 -15532.3983 313.9530 -15514.3951 -15513.7799 314.6286 PRESSURE: 194300 0 0 0 0 0 0 0 0 0 GPRESSURE: 194300 0 0 0 0 0 0 0 0 0 PRESSAVG: 194300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194300 0 0 0 0 0 0 0 0 0 ENERGY: 194300 239.0499 664.8869 294.9350 40.5322 -22738.5577 1569.0399 5.0004 0.0000 4391.3388 -15533.7747 316.5254 -15515.8128 -15514.2503 315.0132 PRESSURE: 194350 0 0 0 0 0 0 0 0 0 GPRESSURE: 194350 0 0 0 0 0 0 0 0 0 PRESSAVG: 194350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194350 0 0 0 0 0 0 0 0 0 ENERGY: 194350 233.1122 695.8042 278.7077 35.1421 -22663.1127 1511.3564 2.5113 0.0000 4372.3662 -15534.1126 315.1579 -15516.1201 -15514.4380 313.4006 PRESSURE: 194400 0 0 0 0 0 0 0 0 0 GPRESSURE: 194400 0 0 0 0 0 0 0 0 0 PRESSAVG: 194400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194400 0 0 0 0 0 0 0 0 0 ENERGY: 194400 218.4619 740.5370 310.7234 41.3778 -22806.4847 1625.9039 2.8971 0.0000 4334.9626 -15531.6209 312.4619 -15512.8516 -15514.0213 313.6644 PRESSURE: 194450 0 0 0 0 0 0 0 0 0 GPRESSURE: 194450 0 0 0 0 0 0 0 0 0 PRESSAVG: 194450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194450 0 0 0 0 0 0 0 0 0 ENERGY: 194450 237.1942 694.8798 289.7478 30.7112 -22736.0159 1604.8144 4.8398 0.0000 4342.3555 -15531.4733 312.9947 -15512.7701 -15513.2867 316.0252 PRESSURE: 194500 0 0 0 0 0 0 0 0 0 GPRESSURE: 194500 0 0 0 0 0 0 0 0 0 PRESSAVG: 194500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194500 0 0 0 0 0 0 0 0 0 TIMING: 194500 CPU: 27626, 0.141688/step Wall: 27655.8, 0.142325/step, 12.0778 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 194500 226.1492 699.1485 285.0469 43.5842 -22845.4217 1658.5823 2.8923 0.0000 4397.3571 -15532.6614 316.9592 -15514.1600 -15513.7099 317.1330 PRESSURE: 194550 0 0 0 0 0 0 0 0 0 GPRESSURE: 194550 0 0 0 0 0 0 0 0 0 PRESSAVG: 194550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194550 0 0 0 0 0 0 0 0 0 ENERGY: 194550 219.2057 716.3605 288.0321 46.1530 -22836.7557 1628.0514 4.9276 0.0000 4402.4762 -15531.5492 317.3282 -15512.8179 -15513.6949 317.5410 PRESSURE: 194600 0 0 0 0 0 0 0 0 0 GPRESSURE: 194600 0 0 0 0 0 0 0 0 0 PRESSAVG: 194600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194600 0 0 0 0 0 0 0 0 0 ENERGY: 194600 224.4508 699.7595 299.0525 35.9052 -22829.4342 1627.7599 3.9664 0.0000 4405.4213 -15533.1185 317.5405 -15514.8307 -15514.2259 314.8309 PRESSURE: 194650 0 0 0 0 0 0 0 0 0 GPRESSURE: 194650 0 0 0 0 0 0 0 0 0 PRESSAVG: 194650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194650 0 0 0 0 0 0 0 0 0 ENERGY: 194650 212.7478 710.8095 302.6485 37.3192 -22727.7303 1579.0501 2.5908 0.0000 4349.7205 -15532.8440 313.5256 -15514.8977 -15513.5252 317.1711 PRESSURE: 194700 0 0 0 0 0 0 0 0 0 GPRESSURE: 194700 0 0 0 0 0 0 0 0 0 PRESSAVG: 194700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194700 0 0 0 0 0 0 0 0 0 ENERGY: 194700 246.4305 711.5571 308.7748 42.4833 -22900.6612 1662.6938 4.7498 0.0000 4392.7593 -15531.2128 316.6278 -15512.5962 -15513.6432 315.7421 PRESSURE: 194750 0 0 0 0 0 0 0 0 0 GPRESSURE: 194750 0 0 0 0 0 0 0 0 0 PRESSAVG: 194750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194750 0 0 0 0 0 0 0 0 0 ENERGY: 194750 226.1664 705.9489 284.6852 41.2394 -22945.8075 1671.6989 7.1659 0.0000 4476.1961 -15532.7068 322.6419 -15514.4065 -15513.8762 317.2237 PRESSURE: 194800 0 0 0 0 0 0 0 0 0 GPRESSURE: 194800 0 0 0 0 0 0 0 0 0 PRESSAVG: 194800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194800 0 0 0 0 0 0 0 0 0 ENERGY: 194800 218.5274 689.0014 297.1436 39.7670 -22693.8855 1516.5905 7.3715 0.0000 4392.8449 -15532.6391 316.6340 -15514.5551 -15513.8271 318.1158 PRESSURE: 194850 0 0 0 0 0 0 0 0 0 GPRESSURE: 194850 0 0 0 0 0 0 0 0 0 PRESSAVG: 194850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194850 0 0 0 0 0 0 0 0 0 ENERGY: 194850 232.6803 688.0631 297.1074 40.6207 -22822.8194 1609.6386 6.2043 0.0000 4415.5290 -15532.9760 318.2690 -15514.8247 -15513.9603 315.9769 PRESSURE: 194900 0 0 0 0 0 0 0 0 0 GPRESSURE: 194900 0 0 0 0 0 0 0 0 0 PRESSAVG: 194900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194900 0 0 0 0 0 0 0 0 0 ENERGY: 194900 238.4790 688.6244 288.5589 35.9581 -22762.3665 1655.0753 6.4789 0.0000 4316.8665 -15532.3254 311.1575 -15514.0857 -15513.7688 314.1385 PRESSURE: 194950 0 0 0 0 0 0 0 0 0 GPRESSURE: 194950 0 0 0 0 0 0 0 0 0 PRESSAVG: 194950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194950 0 0 0 0 0 0 0 0 0 ENERGY: 194950 237.6567 706.1822 296.5591 33.4850 -22685.8098 1594.9291 4.4598 0.0000 4280.8466 -15531.6911 308.5612 -15513.1905 -15513.8851 312.6334 PRESSURE: 195000 0 0 0 0 0 0 0 0 0 GPRESSURE: 195000 0 0 0 0 0 0 0 0 0 PRESSAVG: 195000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195000 0 0 0 0 0 0 0 0 0 TIMING: 195000 CPU: 27697.2, 0.142476/step Wall: 27727, 0.142458/step, 12.0693 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 195000 238.7962 677.7259 284.7668 40.3174 -22672.3618 1551.8308 2.6309 0.0000 4343.2193 -15533.0744 313.0570 -15514.9911 -15514.2117 312.3348 PRESSURE: 195050 0 0 0 0 0 0 0 0 0 GPRESSURE: 195050 0 0 0 0 0 0 0 0 0 PRESSAVG: 195050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195050 0 0 0 0 0 0 0 0 0 ENERGY: 195050 240.4239 713.8964 281.7343 43.0519 -22728.8274 1580.1043 2.0796 0.0000 4336.0978 -15531.4390 312.5437 -15512.9042 -15513.7304 313.2083 PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 193.7840 694.0188 283.4941 40.4456 -22662.1883 1632.0347 4.0268 0.0000 4281.9145 -15532.4699 308.6382 -15514.4117 -15514.0285 310.4242 PRESSURE: 195150 0 0 0 0 0 0 0 0 0 GPRESSURE: 195150 0 0 0 0 0 0 0 0 0 PRESSAVG: 195150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195150 0 0 0 0 0 0 0 0 0 ENERGY: 195150 240.4152 688.9819 298.0881 39.2543 -22771.0710 1632.5450 5.2357 0.0000 4333.6033 -15532.9475 312.3639 -15514.7761 -15514.5500 308.8980 PRESSURE: 195200 0 0 0 0 0 0 0 0 0 GPRESSURE: 195200 0 0 0 0 0 0 0 0 0 PRESSAVG: 195200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195200 0 0 0 0 0 0 0 0 0 ENERGY: 195200 244.9467 668.2697 299.0279 32.4351 -22714.9663 1583.4523 2.8265 0.0000 4352.5249 -15531.4833 313.7277 -15512.7963 -15514.0397 314.9903 PRESSURE: 195250 0 0 0 0 0 0 0 0 0 GPRESSURE: 195250 0 0 0 0 0 0 0 0 0 PRESSAVG: 195250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195250 0 0 0 0 0 0 0 0 0 ENERGY: 195250 249.9327 712.2534 284.3334 42.2015 -22746.8529 1567.5120 5.0157 0.0000 4353.7279 -15531.8763 313.8144 -15513.3627 -15513.9176 313.6980 PRESSURE: 195300 0 0 0 0 0 0 0 0 0 GPRESSURE: 195300 0 0 0 0 0 0 0 0 0 PRESSAVG: 195300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195300 0 0 0 0 0 0 0 0 0 ENERGY: 195300 238.0541 675.1672 308.6017 38.1271 -22852.1161 1690.9730 4.0862 0.0000 4363.9666 -15533.1402 314.5524 -15515.0348 -15513.8403 314.4063 PRESSURE: 195350 0 0 0 0 0 0 0 0 0 GPRESSURE: 195350 0 0 0 0 0 0 0 0 0 PRESSAVG: 195350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195350 0 0 0 0 0 0 0 0 0 ENERGY: 195350 231.7312 700.0043 287.4284 41.3986 -22797.3481 1642.6601 4.4646 0.0000 4356.1428 -15533.5180 313.9885 -15515.3171 -15514.2627 311.8110 PRESSURE: 195400 0 0 0 0 0 0 0 0 0 GPRESSURE: 195400 0 0 0 0 0 0 0 0 0 PRESSAVG: 195400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195400 0 0 0 0 0 0 0 0 0 ENERGY: 195400 216.2290 727.7143 291.5569 37.5162 -22845.8112 1647.1512 5.5352 0.0000 4387.1953 -15532.9130 316.2268 -15514.4456 -15514.1328 313.8490 PRESSURE: 195450 0 0 0 0 0 0 0 0 0 GPRESSURE: 195450 0 0 0 0 0 0 0 0 0 PRESSAVG: 195450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195450 0 0 0 0 0 0 0 0 0 ENERGY: 195450 222.7348 707.2363 286.3728 40.3732 -22756.1383 1569.5101 5.3189 0.0000 4390.8494 -15533.7427 316.4901 -15515.5408 -15514.3174 314.9137 PRESSURE: 195500 0 0 0 0 0 0 0 0 0 GPRESSURE: 195500 0 0 0 0 0 0 0 0 0 PRESSAVG: 195500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195500 0 0 0 0 0 0 0 0 0 TIMING: 195500 CPU: 27767.9, 0.141331/step Wall: 27797.7, 0.141312/step, 11.9527 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 195500 218.3480 736.9015 282.8134 46.2268 -22667.8846 1513.5602 4.3588 0.0000 4334.1478 -15531.5279 312.4031 -15512.8992 -15513.4475 312.7121 PRESSURE: 195550 0 0 0 0 0 0 0 0 0 GPRESSURE: 195550 0 0 0 0 0 0 0 0 0 PRESSAVG: 195550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195550 0 0 0 0 0 0 0 0 0 ENERGY: 195550 249.9498 704.6701 293.2948 36.5303 -22709.3031 1550.5289 4.1399 0.0000 4337.5671 -15532.6222 312.6496 -15514.4164 -15513.7452 312.6893 PRESSURE: 195600 0 0 0 0 0 0 0 0 0 GPRESSURE: 195600 0 0 0 0 0 0 0 0 0 PRESSAVG: 195600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195600 0 0 0 0 0 0 0 0 0 ENERGY: 195600 232.0060 714.9158 293.0901 40.0417 -22859.5567 1617.8558 2.7806 0.0000 4426.3922 -15532.4745 319.0520 -15513.9356 -15514.2794 314.2976 PRESSURE: 195650 0 0 0 0 0 0 0 0 0 GPRESSURE: 195650 0 0 0 0 0 0 0 0 0 PRESSAVG: 195650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195650 0 0 0 0 0 0 0 0 0 ENERGY: 195650 229.6866 726.9421 287.0503 44.6989 -22767.1685 1630.4023 4.6051 0.0000 4313.0280 -15530.7552 310.8808 -15511.8762 -15513.5541 315.8896 PRESSURE: 195700 0 0 0 0 0 0 0 0 0 GPRESSURE: 195700 0 0 0 0 0 0 0 0 0 PRESSAVG: 195700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195700 0 0 0 0 0 0 0 0 0 ENERGY: 195700 231.8161 712.3475 297.2873 39.0987 -22816.5082 1678.1600 5.5751 0.0000 4320.4259 -15531.7975 311.4141 -15513.5340 -15513.4850 315.2412 PRESSURE: 195750 0 0 0 0 0 0 0 0 0 GPRESSURE: 195750 0 0 0 0 0 0 0 0 0 PRESSAVG: 195750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195750 0 0 0 0 0 0 0 0 0 ENERGY: 195750 234.4472 745.9919 292.5060 38.5358 -22973.5734 1742.3479 1.5698 0.0000 4385.8999 -15532.2747 316.1334 -15513.7597 -15514.3259 313.8792 PRESSURE: 195800 0 0 0 0 0 0 0 0 0 GPRESSURE: 195800 0 0 0 0 0 0 0 0 0 PRESSAVG: 195800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195800 0 0 0 0 0 0 0 0 0 ENERGY: 195800 227.5130 701.1095 296.8781 40.2237 -22748.4706 1558.5057 1.8912 0.0000 4389.0179 -15533.3316 316.3581 -15515.2481 -15513.9328 316.5814 PRESSURE: 195850 0 0 0 0 0 0 0 0 0 GPRESSURE: 195850 0 0 0 0 0 0 0 0 0 PRESSAVG: 195850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195850 0 0 0 0 0 0 0 0 0 ENERGY: 195850 264.2006 702.8382 295.6351 31.1666 -22707.0205 1525.0881 2.7598 0.0000 4352.7841 -15532.5480 313.7464 -15514.4910 -15513.9864 311.0636 PRESSURE: 195900 0 0 0 0 0 0 0 0 0 GPRESSURE: 195900 0 0 0 0 0 0 0 0 0 PRESSAVG: 195900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195900 0 0 0 0 0 0 0 0 0 ENERGY: 195900 226.9378 714.0988 305.5038 42.4387 -22832.6222 1650.0754 5.6509 0.0000 4354.7339 -15533.1831 313.8870 -15515.0881 -15513.9197 314.8676 PRESSURE: 195950 0 0 0 0 0 0 0 0 0 GPRESSURE: 195950 0 0 0 0 0 0 0 0 0 PRESSAVG: 195950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195950 0 0 0 0 0 0 0 0 0 ENERGY: 195950 231.5499 708.0276 309.4251 46.8452 -22826.8417 1651.3883 3.3434 0.0000 4344.3273 -15531.9351 313.1369 -15513.3741 -15513.9426 314.7078 PRESSURE: 196000 0 0 0 0 0 0 0 0 0 GPRESSURE: 196000 0 0 0 0 0 0 0 0 0 PRESSAVG: 196000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196000 0 0 0 0 0 0 0 0 0 TIMING: 196000 CPU: 27838.9, 0.142026/step Wall: 27868.7, 0.142007/step, 11.9917 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 196000 235.8948 702.6018 288.0606 47.3691 -22776.8651 1611.1817 4.9447 0.0000 4354.6397 -15532.1727 313.8802 -15513.5547 -15514.3307 315.5878 PRESSURE: 196050 0 0 0 0 0 0 0 0 0 GPRESSURE: 196050 0 0 0 0 0 0 0 0 0 PRESSAVG: 196050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196050 0 0 0 0 0 0 0 0 0 ENERGY: 196050 244.7822 744.6174 307.2205 49.6533 -22976.0099 1715.4447 3.1632 0.0000 4379.8583 -15531.2702 315.6979 -15512.3680 -15514.0174 313.9988 PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 224.5594 718.9997 293.1497 39.6598 -22934.9733 1687.4921 4.6569 0.0000 4431.8406 -15534.6151 319.4448 -15516.6875 -15514.5398 316.4755 PRESSURE: 196150 0 0 0 0 0 0 0 0 0 GPRESSURE: 196150 0 0 0 0 0 0 0 0 0 PRESSAVG: 196150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196150 0 0 0 0 0 0 0 0 0 ENERGY: 196150 230.0250 747.3022 295.0750 40.2424 -23021.4568 1747.9480 2.6588 0.0000 4425.8188 -15532.3868 319.0107 -15513.9122 -15513.8810 317.1712 PRESSURE: 196200 0 0 0 0 0 0 0 0 0 GPRESSURE: 196200 0 0 0 0 0 0 0 0 0 PRESSAVG: 196200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196200 0 0 0 0 0 0 0 0 0 ENERGY: 196200 224.9819 727.1180 301.9560 40.7715 -22733.9651 1545.7609 5.7151 0.0000 4355.4005 -15532.2611 313.9350 -15514.0298 -15513.9146 316.9210 PRESSURE: 196250 0 0 0 0 0 0 0 0 0 GPRESSURE: 196250 0 0 0 0 0 0 0 0 0 PRESSAVG: 196250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196250 0 0 0 0 0 0 0 0 0 ENERGY: 196250 230.3269 706.9105 308.9263 41.2355 -22740.3480 1587.5311 4.0855 0.0000 4328.4420 -15532.8902 311.9918 -15514.9845 -15513.5990 313.9791 PRESSURE: 196300 0 0 0 0 0 0 0 0 0 GPRESSURE: 196300 0 0 0 0 0 0 0 0 0 PRESSAVG: 196300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196300 0 0 0 0 0 0 0 0 0 ENERGY: 196300 263.5736 723.9363 282.2533 40.9638 -22796.4366 1605.9802 7.8370 0.0000 4340.9535 -15530.9390 312.8937 -15512.6274 -15513.4785 312.9287 PRESSURE: 196350 0 0 0 0 0 0 0 0 0 GPRESSURE: 196350 0 0 0 0 0 0 0 0 0 PRESSAVG: 196350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196350 0 0 0 0 0 0 0 0 0 ENERGY: 196350 232.8586 715.9939 288.7199 40.0861 -22674.4897 1522.1563 9.2021 0.0000 4333.4100 -15532.0629 312.3499 -15514.0853 -15513.9981 313.1098 PRESSURE: 196400 0 0 0 0 0 0 0 0 0 GPRESSURE: 196400 0 0 0 0 0 0 0 0 0 PRESSAVG: 196400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196400 0 0 0 0 0 0 0 0 0 ENERGY: 196400 226.8760 702.0887 299.3183 41.3239 -22738.0517 1517.8502 7.2336 0.0000 4410.0248 -15533.3362 317.8723 -15515.4365 -15514.5224 314.4820 PRESSURE: 196450 0 0 0 0 0 0 0 0 0 GPRESSURE: 196450 0 0 0 0 0 0 0 0 0 PRESSAVG: 196450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196450 0 0 0 0 0 0 0 0 0 ENERGY: 196450 210.4103 731.9593 290.2884 40.3695 -22747.4683 1615.2438 6.2116 0.0000 4320.9744 -15532.0109 311.4536 -15513.7248 -15513.7777 314.2029 PRESSURE: 196500 0 0 0 0 0 0 0 0 0 GPRESSURE: 196500 0 0 0 0 0 0 0 0 0 PRESSAVG: 196500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196500 0 0 0 0 0 0 0 0 0 TIMING: 196500 CPU: 27909.8, 0.141782/step Wall: 27939.9, 0.142409/step, 12.0059 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 196500 233.3097 710.5013 301.9459 43.1977 -22883.0341 1702.4576 3.9269 0.0000 4354.8498 -15532.8453 313.8953 -15514.8609 -15513.6629 313.3879 PRESSURE: 196550 0 0 0 0 0 0 0 0 0 GPRESSURE: 196550 0 0 0 0 0 0 0 0 0 PRESSAVG: 196550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196550 0 0 0 0 0 0 0 0 0 ENERGY: 196550 215.5705 710.9908 297.1425 47.9434 -22769.1469 1636.1985 4.8645 0.0000 4323.7291 -15532.7075 311.6521 -15514.4745 -15513.9457 315.5851 PRESSURE: 196600 0 0 0 0 0 0 0 0 0 GPRESSURE: 196600 0 0 0 0 0 0 0 0 0 PRESSAVG: 196600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196600 0 0 0 0 0 0 0 0 0 ENERGY: 196600 231.5863 739.7366 310.2339 42.8431 -22906.0496 1711.8214 2.7804 0.0000 4336.2766 -15530.7712 312.5566 -15511.9534 -15513.7956 314.3893 PRESSURE: 196650 0 0 0 0 0 0 0 0 0 GPRESSURE: 196650 0 0 0 0 0 0 0 0 0 PRESSAVG: 196650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196650 0 0 0 0 0 0 0 0 0 ENERGY: 196650 232.3252 720.0071 289.9300 36.5624 -22763.9424 1621.7255 2.7555 0.0000 4329.0889 -15531.5477 312.0385 -15513.1555 -15513.3441 314.9978 PRESSURE: 196700 0 0 0 0 0 0 0 0 0 GPRESSURE: 196700 0 0 0 0 0 0 0 0 0 PRESSAVG: 196700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196700 0 0 0 0 0 0 0 0 0 ENERGY: 196700 216.6543 702.9225 302.1200 42.9498 -22773.8223 1540.4268 3.8791 0.0000 4431.7051 -15533.1647 319.4350 -15515.3706 -15513.9167 312.5759 PRESSURE: 196750 0 0 0 0 0 0 0 0 0 GPRESSURE: 196750 0 0 0 0 0 0 0 0 0 PRESSAVG: 196750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196750 0 0 0 0 0 0 0 0 0 ENERGY: 196750 224.5609 692.5001 306.4868 34.7156 -22763.6365 1609.6347 3.1594 0.0000 4360.0150 -15532.5640 314.2676 -15514.5327 -15513.8938 315.1755 PRESSURE: 196800 0 0 0 0 0 0 0 0 0 GPRESSURE: 196800 0 0 0 0 0 0 0 0 0 PRESSAVG: 196800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196800 0 0 0 0 0 0 0 0 0 ENERGY: 196800 221.5811 731.7972 302.1732 52.0915 -22716.9267 1564.4201 2.5957 0.0000 4311.3257 -15530.9422 310.7581 -15512.3055 -15513.9229 313.5591 PRESSURE: 196850 0 0 0 0 0 0 0 0 0 GPRESSURE: 196850 0 0 0 0 0 0 0 0 0 PRESSAVG: 196850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196850 0 0 0 0 0 0 0 0 0 ENERGY: 196850 230.7707 702.3903 308.4308 46.8397 -22712.4648 1542.2427 5.6688 0.0000 4343.3314 -15532.7904 313.0651 -15514.7070 -15514.1090 312.7408 PRESSURE: 196900 0 0 0 0 0 0 0 0 0 GPRESSURE: 196900 0 0 0 0 0 0 0 0 0 PRESSAVG: 196900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196900 0 0 0 0 0 0 0 0 0 ENERGY: 196900 228.9336 690.7203 291.3389 43.1428 -22915.1280 1719.8098 3.3127 0.0000 4403.4698 -15534.4003 317.3998 -15516.5983 -15514.2215 314.3925 PRESSURE: 196950 0 0 0 0 0 0 0 0 0 GPRESSURE: 196950 0 0 0 0 0 0 0 0 0 PRESSAVG: 196950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196950 0 0 0 0 0 0 0 0 0 ENERGY: 196950 221.7492 717.1803 279.7438 44.7082 -22873.3715 1676.3149 5.7496 0.0000 4395.6050 -15532.3204 316.8329 -15513.9457 -15513.9812 314.4868 PRESSURE: 197000 0 0 0 0 0 0 0 0 0 GPRESSURE: 197000 0 0 0 0 0 0 0 0 0 PRESSAVG: 197000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197000 0 0 0 0 0 0 0 0 0 TIMING: 197000 CPU: 27980.7, 0.141758/step Wall: 28010.8, 0.14175/step, 11.9306 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 197000 223.1295 702.5802 293.6655 37.3452 -22838.7403 1609.6128 3.9943 0.0000 4434.8576 -15533.5553 319.6622 -15515.5640 -15513.8368 318.2986 PRESSURE: 197050 0 0 0 0 0 0 0 0 0 GPRESSURE: 197050 0 0 0 0 0 0 0 0 0 PRESSAVG: 197050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197050 0 0 0 0 0 0 0 0 0 ENERGY: 197050 242.2009 719.6320 299.5505 34.5336 -22757.7498 1567.9631 5.7954 0.0000 4356.5565 -15531.5179 314.0183 -15512.9511 -15513.5388 315.5531 PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 224.1609 697.8276 307.2134 45.3681 -22753.6257 1592.7528 5.5307 0.0000 4348.3994 -15532.3728 313.4304 -15514.1408 -15513.6878 313.8584 PRESSURE: 197150 0 0 0 0 0 0 0 0 0 GPRESSURE: 197150 0 0 0 0 0 0 0 0 0 PRESSAVG: 197150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197150 0 0 0 0 0 0 0 0 0 ENERGY: 197150 227.3750 735.0342 282.3606 36.9743 -22838.1120 1592.7189 3.3981 0.0000 4427.9708 -15532.2801 319.1658 -15513.9155 -15513.8220 315.1223 PRESSURE: 197200 0 0 0 0 0 0 0 0 0 GPRESSURE: 197200 0 0 0 0 0 0 0 0 0 PRESSAVG: 197200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197200 0 0 0 0 0 0 0 0 0 ENERGY: 197200 240.2079 703.3915 296.5890 45.7860 -22881.1313 1731.2960 5.1631 0.0000 4327.6450 -15531.0529 311.9344 -15512.3412 -15513.7198 314.8039 PRESSURE: 197250 0 0 0 0 0 0 0 0 0 GPRESSURE: 197250 0 0 0 0 0 0 0 0 0 PRESSAVG: 197250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197250 0 0 0 0 0 0 0 0 0 ENERGY: 197250 227.6351 686.2451 300.0606 40.3012 -22764.5584 1573.8315 4.6158 0.0000 4399.9867 -15531.8824 317.1488 -15513.2240 -15514.1769 312.9204 PRESSURE: 197300 0 0 0 0 0 0 0 0 0 GPRESSURE: 197300 0 0 0 0 0 0 0 0 0 PRESSAVG: 197300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197300 0 0 0 0 0 0 0 0 0 ENERGY: 197300 242.6586 720.3491 291.5700 31.3165 -22724.7989 1574.5106 3.9172 0.0000 4329.5347 -15530.9421 312.0706 -15512.2383 -15513.5572 312.5502 PRESSURE: 197350 0 0 0 0 0 0 0 0 0 GPRESSURE: 197350 0 0 0 0 0 0 0 0 0 PRESSAVG: 197350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197350 0 0 0 0 0 0 0 0 0 ENERGY: 197350 236.0481 710.5537 304.3404 45.5253 -22837.8252 1601.8159 5.5196 0.0000 4402.3569 -15531.6653 317.3196 -15513.2134 -15513.5526 314.3238 PRESSURE: 197400 0 0 0 0 0 0 0 0 0 GPRESSURE: 197400 0 0 0 0 0 0 0 0 0 PRESSAVG: 197400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197400 0 0 0 0 0 0 0 0 0 ENERGY: 197400 238.2538 730.3970 287.6711 38.4555 -22647.5842 1502.2178 5.6264 0.0000 4314.3154 -15530.6472 310.9736 -15511.7473 -15513.5758 312.9283 PRESSURE: 197450 0 0 0 0 0 0 0 0 0 GPRESSURE: 197450 0 0 0 0 0 0 0 0 0 PRESSAVG: 197450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197450 0 0 0 0 0 0 0 0 0 ENERGY: 197450 229.4396 687.8311 296.7220 41.9004 -22863.4710 1680.1710 5.1885 0.0000 4389.6313 -15532.5870 316.4023 -15514.4534 -15513.8495 314.4827 PRESSURE: 197500 0 0 0 0 0 0 0 0 0 GPRESSURE: 197500 0 0 0 0 0 0 0 0 0 PRESSAVG: 197500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197500 0 0 0 0 0 0 0 0 0 TIMING: 197500 CPU: 28051.5, 0.141628/step Wall: 28081.6, 0.141607/step, 11.8989 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 197500 226.7293 679.8721 282.6731 44.4551 -22760.1313 1563.3348 5.5214 0.0000 4425.3070 -15532.2385 318.9738 -15514.0066 -15513.9068 316.2229 PRESSURE: 197550 0 0 0 0 0 0 0 0 0 GPRESSURE: 197550 0 0 0 0 0 0 0 0 0 PRESSAVG: 197550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197550 0 0 0 0 0 0 0 0 0 ENERGY: 197550 231.5936 700.6338 294.2120 36.7017 -22745.9730 1618.7252 6.1826 0.0000 4326.0347 -15531.8892 311.8183 -15513.5685 -15513.6098 315.0613 PRESSURE: 197600 0 0 0 0 0 0 0 0 0 GPRESSURE: 197600 0 0 0 0 0 0 0 0 0 PRESSAVG: 197600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197600 0 0 0 0 0 0 0 0 0 ENERGY: 197600 252.1697 724.0767 303.6598 45.2547 -22929.6445 1702.1721 4.8332 0.0000 4365.6512 -15531.8269 314.6739 -15513.1969 -15514.1310 313.3908 PRESSURE: 197650 0 0 0 0 0 0 0 0 0 GPRESSURE: 197650 0 0 0 0 0 0 0 0 0 PRESSAVG: 197650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197650 0 0 0 0 0 0 0 0 0 ENERGY: 197650 222.2585 721.0922 302.9541 32.3611 -22786.5025 1597.8578 2.6454 0.0000 4374.0753 -15533.2582 315.2811 -15515.3472 -15513.8151 315.3626 PRESSURE: 197700 0 0 0 0 0 0 0 0 0 GPRESSURE: 197700 0 0 0 0 0 0 0 0 0 PRESSAVG: 197700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197700 0 0 0 0 0 0 0 0 0 ENERGY: 197700 231.4964 688.7490 316.9462 40.1442 -22638.2322 1572.6534 4.5441 0.0000 4251.5922 -15532.1068 306.4526 -15513.8025 -15513.6294 311.2386 PRESSURE: 197750 0 0 0 0 0 0 0 0 0 GPRESSURE: 197750 0 0 0 0 0 0 0 0 0 PRESSAVG: 197750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197750 0 0 0 0 0 0 0 0 0 ENERGY: 197750 247.7717 689.9170 318.3629 38.4930 -22790.7634 1632.7784 5.8589 0.0000 4325.2373 -15532.3442 311.7609 -15514.0099 -15513.9154 312.4043 PRESSURE: 197800 0 0 0 0 0 0 0 0 0 GPRESSURE: 197800 0 0 0 0 0 0 0 0 0 PRESSAVG: 197800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197800 0 0 0 0 0 0 0 0 0 ENERGY: 197800 221.8643 744.6598 292.0960 46.2370 -22774.1182 1618.4089 6.0279 0.0000 4313.5063 -15531.3180 310.9153 -15512.5566 -15513.8288 312.6347 PRESSURE: 197850 0 0 0 0 0 0 0 0 0 GPRESSURE: 197850 0 0 0 0 0 0 0 0 0 PRESSAVG: 197850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197850 0 0 0 0 0 0 0 0 0 ENERGY: 197850 249.2867 678.8616 280.4975 36.9142 -22862.7418 1675.7413 4.1036 0.0000 4405.6672 -15531.6698 317.5582 -15513.4692 -15513.2084 316.7295 PRESSURE: 197900 0 0 0 0 0 0 0 0 0 GPRESSURE: 197900 0 0 0 0 0 0 0 0 0 PRESSAVG: 197900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197900 0 0 0 0 0 0 0 0 0 ENERGY: 197900 229.5856 722.7903 320.3420 45.0090 -22902.3535 1690.9062 5.6542 0.0000 4356.9572 -15531.1090 314.0472 -15512.8672 -15513.3710 315.5303 PRESSURE: 197950 0 0 0 0 0 0 0 0 0 GPRESSURE: 197950 0 0 0 0 0 0 0 0 0 PRESSAVG: 197950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197950 0 0 0 0 0 0 0 0 0 ENERGY: 197950 226.1478 719.9780 313.0796 49.2982 -22738.7181 1582.0414 2.0042 0.0000 4314.8224 -15531.3467 311.0102 -15513.1856 -15513.5266 315.5263 PRESSURE: 198000 0 0 0 0 0 0 0 0 0 GPRESSURE: 198000 0 0 0 0 0 0 0 0 0 PRESSAVG: 198000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198000 0 0 0 0 0 0 0 0 0 TIMING: 198000 CPU: 28122.2, 0.141369/step Wall: 28152.2, 0.141352/step, 11.8578 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 198000 258.4186 687.7551 299.9646 41.8678 -22888.4761 1706.7556 6.1818 0.0000 4356.7193 -15530.8134 314.0301 -15512.3259 -15513.7074 317.4218 PRESSURE: 198050 0 0 0 0 0 0 0 0 0 GPRESSURE: 198050 0 0 0 0 0 0 0 0 0 PRESSAVG: 198050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198050 0 0 0 0 0 0 0 0 0 ENERGY: 198050 247.9209 687.3471 289.7096 41.6857 -22828.2762 1642.9895 5.5799 0.0000 4380.6728 -15532.3708 315.7566 -15514.4442 -15513.8623 317.4440 PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 238.3513 690.4840 298.4842 58.2074 -22696.6660 1541.4836 3.4719 0.0000 4334.4410 -15531.7426 312.4243 -15513.9509 -15513.5583 312.0439 PRESSURE: 198150 0 0 0 0 0 0 0 0 0 GPRESSURE: 198150 0 0 0 0 0 0 0 0 0 PRESSAVG: 198150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198150 0 0 0 0 0 0 0 0 0 ENERGY: 198150 262.4882 706.1908 291.2939 44.2271 -22782.5003 1616.3471 3.9911 0.0000 4327.4992 -15530.4628 311.9239 -15512.0583 -15513.6787 311.5567 PRESSURE: 198200 0 0 0 0 0 0 0 0 0 GPRESSURE: 198200 0 0 0 0 0 0 0 0 0 PRESSAVG: 198200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198200 0 0 0 0 0 0 0 0 0 ENERGY: 198200 245.2653 691.6213 298.1056 41.0840 -22798.0274 1618.8120 3.2712 0.0000 4368.0537 -15531.8143 314.8470 -15513.5296 -15514.3693 314.6303 PRESSURE: 198250 0 0 0 0 0 0 0 0 0 GPRESSURE: 198250 0 0 0 0 0 0 0 0 0 PRESSAVG: 198250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198250 0 0 0 0 0 0 0 0 0 ENERGY: 198250 244.2906 722.6072 293.5513 39.7048 -22714.2039 1553.7109 4.0597 0.0000 4324.5252 -15531.7541 311.7095 -15513.4235 -15513.8214 314.0802 PRESSURE: 198300 0 0 0 0 0 0 0 0 0 GPRESSURE: 198300 0 0 0 0 0 0 0 0 0 PRESSAVG: 198300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198300 0 0 0 0 0 0 0 0 0 ENERGY: 198300 257.3655 713.6240 282.3425 47.5076 -22677.3977 1516.8141 1.8624 0.0000 4327.3433 -15530.5384 311.9127 -15511.9160 -15513.8380 312.1480 PRESSURE: 198350 0 0 0 0 0 0 0 0 0 GPRESSURE: 198350 0 0 0 0 0 0 0 0 0 PRESSAVG: 198350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198350 0 0 0 0 0 0 0 0 0 ENERGY: 198350 235.3334 701.0866 286.7981 40.2881 -22804.1271 1604.6002 2.7759 0.0000 4399.4784 -15533.7664 317.1121 -15516.0093 -15514.2343 313.3922 PRESSURE: 198400 0 0 0 0 0 0 0 0 0 GPRESSURE: 198400 0 0 0 0 0 0 0 0 0 PRESSAVG: 198400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198400 0 0 0 0 0 0 0 0 0 ENERGY: 198400 238.2233 719.5145 306.9269 39.3112 -22758.9675 1582.1796 6.0999 0.0000 4335.1904 -15531.5217 312.4783 -15513.1236 -15514.1282 312.3895 PRESSURE: 198450 0 0 0 0 0 0 0 0 0 GPRESSURE: 198450 0 0 0 0 0 0 0 0 0 PRESSAVG: 198450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198450 0 0 0 0 0 0 0 0 0 ENERGY: 198450 213.8744 694.6290 289.1435 44.3999 -22695.6815 1526.5113 2.2597 0.0000 4392.2056 -15532.6582 316.5879 -15514.8638 -15513.9407 313.0041 PRESSURE: 198500 0 0 0 0 0 0 0 0 0 GPRESSURE: 198500 0 0 0 0 0 0 0 0 0 PRESSAVG: 198500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198500 0 0 0 0 0 0 0 0 0 TIMING: 198500 CPU: 28193.1, 0.14178/step Wall: 28223.4, 0.14242/step, 11.9277 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 198500 250.7212 708.9922 297.6345 36.0527 -22776.5501 1554.9974 1.1408 0.0000 4395.4255 -15531.5857 316.8200 -15513.4938 -15513.6678 313.9651 PRESSURE: 198550 0 0 0 0 0 0 0 0 0 GPRESSURE: 198550 0 0 0 0 0 0 0 0 0 PRESSAVG: 198550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198550 0 0 0 0 0 0 0 0 0 ENERGY: 198550 224.4724 729.9024 290.3032 40.0288 -22735.3083 1610.7355 3.3280 0.0000 4304.7023 -15531.8359 310.2807 -15513.8291 -15513.8429 312.8680 PRESSURE: 198600 0 0 0 0 0 0 0 0 0 GPRESSURE: 198600 0 0 0 0 0 0 0 0 0 PRESSAVG: 198600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198600 0 0 0 0 0 0 0 0 0 ENERGY: 198600 222.7263 661.2769 293.8800 43.0472 -22641.3654 1478.6464 3.5002 0.0000 4405.4518 -15532.8367 317.5427 -15515.4356 -15513.3157 313.5883 PRESSURE: 198650 0 0 0 0 0 0 0 0 0 GPRESSURE: 198650 0 0 0 0 0 0 0 0 0 PRESSAVG: 198650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198650 0 0 0 0 0 0 0 0 0 ENERGY: 198650 241.9154 690.7965 289.4709 45.6802 -22723.4061 1552.4730 1.9022 0.0000 4369.7944 -15531.3736 314.9725 -15513.2515 -15513.6920 314.3712 PRESSURE: 198700 0 0 0 0 0 0 0 0 0 GPRESSURE: 198700 0 0 0 0 0 0 0 0 0 PRESSAVG: 198700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198700 0 0 0 0 0 0 0 0 0 ENERGY: 198700 223.2104 674.8001 292.4137 46.4222 -22738.0998 1641.0598 5.4305 0.0000 4322.2655 -15532.4976 311.5466 -15514.7202 -15513.5719 315.9641 PRESSURE: 198750 0 0 0 0 0 0 0 0 0 GPRESSURE: 198750 0 0 0 0 0 0 0 0 0 PRESSAVG: 198750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198750 0 0 0 0 0 0 0 0 0 ENERGY: 198750 222.7700 723.2316 298.8580 41.1210 -22665.1047 1538.5081 7.0914 0.0000 4303.5798 -15529.9448 310.1998 -15511.4561 -15513.2455 313.7372 PRESSURE: 198800 0 0 0 0 0 0 0 0 0 GPRESSURE: 198800 0 0 0 0 0 0 0 0 0 PRESSAVG: 198800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198800 0 0 0 0 0 0 0 0 0 ENERGY: 198800 230.7948 721.3964 278.9826 51.1566 -22784.2838 1568.0286 3.2407 0.0000 4398.1212 -15532.5629 317.0143 -15514.6625 -15514.1630 314.2081 PRESSURE: 198850 0 0 0 0 0 0 0 0 0 GPRESSURE: 198850 0 0 0 0 0 0 0 0 0 PRESSAVG: 198850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198850 0 0 0 0 0 0 0 0 0 ENERGY: 198850 233.7049 668.5737 286.4086 44.8505 -22853.7891 1717.9046 3.8265 0.0000 4366.5969 -15531.9234 314.7420 -15513.7557 -15514.1514 315.6236 PRESSURE: 198900 0 0 0 0 0 0 0 0 0 GPRESSURE: 198900 0 0 0 0 0 0 0 0 0 PRESSAVG: 198900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198900 0 0 0 0 0 0 0 0 0 ENERGY: 198900 217.8350 738.1749 300.8430 42.0869 -22769.5123 1561.0054 6.1020 0.0000 4372.1558 -15531.3092 315.1427 -15513.1573 -15513.8826 315.2346 PRESSURE: 198950 0 0 0 0 0 0 0 0 0 GPRESSURE: 198950 0 0 0 0 0 0 0 0 0 PRESSAVG: 198950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198950 0 0 0 0 0 0 0 0 0 ENERGY: 198950 247.5544 722.7844 302.4945 44.8850 -22840.9855 1624.3853 4.1319 0.0000 4362.8453 -15531.9046 314.4716 -15513.9397 -15513.6646 314.7941 PRESSURE: 199000 0 0 0 0 0 0 0 0 0 GPRESSURE: 199000 0 0 0 0 0 0 0 0 0 PRESSAVG: 199000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199000 0 0 0 0 0 0 0 0 0 TIMING: 199000 CPU: 28263.9, 0.141614/step Wall: 28294.2, 0.141593/step, 11.8387 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 199000 244.0574 688.0554 298.8170 54.3812 -22561.8635 1467.0674 1.5654 0.0000 4277.1506 -15530.7692 308.2948 -15512.6450 -15513.2541 312.1103 PRESSURE: 199050 0 0 0 0 0 0 0 0 0 GPRESSURE: 199050 0 0 0 0 0 0 0 0 0 PRESSAVG: 199050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199050 0 0 0 0 0 0 0 0 0 ENERGY: 199050 247.7029 678.4584 300.5494 39.4745 -22705.0273 1598.9012 5.2606 0.0000 4303.2315 -15531.4488 310.1747 -15513.3980 -15513.7209 311.8139 PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 262.2145 720.9158 302.5385 38.1660 -22849.4802 1673.9302 6.6788 0.0000 4313.7822 -15531.2542 310.9352 -15512.8243 -15513.8885 312.7919 PRESSURE: 199150 0 0 0 0 0 0 0 0 0 GPRESSURE: 199150 0 0 0 0 0 0 0 0 0 PRESSAVG: 199150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199150 0 0 0 0 0 0 0 0 0 ENERGY: 199150 223.6110 753.3077 288.9771 45.2599 -22785.0566 1644.0204 1.8733 0.0000 4296.5433 -15531.4639 309.6926 -15513.1624 -15513.6722 314.1022 PRESSURE: 199200 0 0 0 0 0 0 0 0 0 GPRESSURE: 199200 0 0 0 0 0 0 0 0 0 PRESSAVG: 199200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199200 0 0 0 0 0 0 0 0 0 ENERGY: 199200 231.6270 708.1782 302.0896 42.5567 -22807.2480 1616.8534 1.3816 0.0000 4372.1536 -15532.4078 315.1426 -15514.1808 -15513.9717 313.9830 PRESSURE: 199250 0 0 0 0 0 0 0 0 0 GPRESSURE: 199250 0 0 0 0 0 0 0 0 0 PRESSAVG: 199250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199250 0 0 0 0 0 0 0 0 0 ENERGY: 199250 213.6336 722.5255 304.0080 43.0708 -22783.6158 1618.3797 3.8189 0.0000 4346.2208 -15531.9584 313.2733 -15513.6212 -15513.5908 312.5970 PRESSURE: 199300 0 0 0 0 0 0 0 0 0 GPRESSURE: 199300 0 0 0 0 0 0 0 0 0 PRESSAVG: 199300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199300 0 0 0 0 0 0 0 0 0 ENERGY: 199300 232.1317 713.2942 291.3191 39.2265 -22756.0491 1564.6695 3.9523 0.0000 4379.5849 -15531.8707 315.6782 -15513.6310 -15513.6488 313.6977 PRESSURE: 199350 0 0 0 0 0 0 0 0 0 GPRESSURE: 199350 0 0 0 0 0 0 0 0 0 PRESSAVG: 199350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199350 0 0 0 0 0 0 0 0 0 ENERGY: 199350 227.8758 730.9228 298.7883 45.2627 -22735.2199 1614.0100 3.2824 0.0000 4284.5064 -15530.5715 308.8250 -15512.1355 -15513.6336 311.4187 PRESSURE: 199400 0 0 0 0 0 0 0 0 0 GPRESSURE: 199400 0 0 0 0 0 0 0 0 0 PRESSAVG: 199400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199400 0 0 0 0 0 0 0 0 0 ENERGY: 199400 229.8944 718.8012 290.6340 39.9396 -22863.3011 1698.7563 4.7597 0.0000 4348.5749 -15531.9410 313.4430 -15513.9412 -15513.9007 313.7001 PRESSURE: 199450 0 0 0 0 0 0 0 0 0 GPRESSURE: 199450 0 0 0 0 0 0 0 0 0 PRESSAVG: 199450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199450 0 0 0 0 0 0 0 0 0 ENERGY: 199450 234.8075 703.0312 294.8491 41.1082 -22696.3818 1566.9413 1.7884 0.0000 4322.3324 -15531.5237 311.5515 -15513.5672 -15513.5747 311.4136 PRESSURE: 199500 0 0 0 0 0 0 0 0 0 GPRESSURE: 199500 0 0 0 0 0 0 0 0 0 PRESSAVG: 199500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199500 0 0 0 0 0 0 0 0 0 TIMING: 199500 CPU: 28334.6, 0.14145/step Wall: 28365, 0.141431/step, 11.8055 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 199500 238.7586 683.7356 306.4338 42.5715 -22919.1106 1709.4008 3.9842 0.0000 4401.2972 -15532.9290 317.2432 -15514.9650 -15514.6653 312.3803 PRESSURE: 199550 0 0 0 0 0 0 0 0 0 GPRESSURE: 199550 0 0 0 0 0 0 0 0 0 PRESSAVG: 199550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199550 0 0 0 0 0 0 0 0 0 ENERGY: 199550 235.0377 695.5781 314.3712 40.6677 -22918.3434 1676.8406 5.1962 0.0000 4418.7089 -15531.9428 318.4982 -15513.8964 -15513.6991 315.7616 PRESSURE: 199600 0 0 0 0 0 0 0 0 0 GPRESSURE: 199600 0 0 0 0 0 0 0 0 0 PRESSAVG: 199600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199600 0 0 0 0 0 0 0 0 0 ENERGY: 199600 220.7927 713.3667 298.6910 44.2767 -22837.6294 1638.6382 2.1759 0.0000 4388.5888 -15531.0995 316.3272 -15513.0891 -15513.5474 316.9006 PRESSURE: 199650 0 0 0 0 0 0 0 0 0 GPRESSURE: 199650 0 0 0 0 0 0 0 0 0 PRESSAVG: 199650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199650 0 0 0 0 0 0 0 0 0 ENERGY: 199650 231.8564 699.9866 299.7943 41.2334 -22833.4776 1677.7860 5.2117 0.0000 4345.4999 -15532.1094 313.2214 -15514.2642 -15514.0233 315.3588 PRESSURE: 199700 0 0 0 0 0 0 0 0 0 GPRESSURE: 199700 0 0 0 0 0 0 0 0 0 PRESSAVG: 199700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199700 0 0 0 0 0 0 0 0 0 ENERGY: 199700 224.2118 682.3891 305.5785 46.5305 -22706.4619 1563.5283 6.1779 0.0000 4345.8374 -15532.2085 313.2457 -15514.6012 -15513.6073 311.4843 PRESSURE: 199750 0 0 0 0 0 0 0 0 0 GPRESSURE: 199750 0 0 0 0 0 0 0 0 0 PRESSAVG: 199750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199750 0 0 0 0 0 0 0 0 0 ENERGY: 199750 258.8121 707.6940 313.5034 44.1009 -22815.5102 1621.6021 4.5722 0.0000 4334.0783 -15531.1470 312.3981 -15513.1067 -15513.9157 311.7839 PRESSURE: 199800 0 0 0 0 0 0 0 0 0 GPRESSURE: 199800 0 0 0 0 0 0 0 0 0 PRESSAVG: 199800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199800 0 0 0 0 0 0 0 0 0 ENERGY: 199800 265.6939 700.9989 309.8672 42.8521 -22833.8472 1604.3114 3.5397 0.0000 4375.2092 -15531.3748 315.3628 -15513.4693 -15513.8068 313.5460 PRESSURE: 199850 0 0 0 0 0 0 0 0 0 GPRESSURE: 199850 0 0 0 0 0 0 0 0 0 PRESSAVG: 199850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199850 0 0 0 0 0 0 0 0 0 ENERGY: 199850 231.5331 706.4110 306.5654 44.2820 -22832.7576 1673.2712 5.2705 0.0000 4332.8136 -15532.6109 312.3070 -15514.7521 -15514.2298 313.9905 PRESSURE: 199900 0 0 0 0 0 0 0 0 0 GPRESSURE: 199900 0 0 0 0 0 0 0 0 0 PRESSAVG: 199900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199900 0 0 0 0 0 0 0 0 0 ENERGY: 199900 255.8439 732.8793 295.9222 49.4123 -22671.4157 1505.2512 4.0403 0.0000 4296.4073 -15531.6592 309.6828 -15513.5845 -15513.5626 311.1082 PRESSURE: 199950 0 0 0 0 0 0 0 0 0 GPRESSURE: 199950 0 0 0 0 0 0 0 0 0 PRESSAVG: 199950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199950 0 0 0 0 0 0 0 0 0 ENERGY: 199950 253.9218 696.7511 315.9710 42.1897 -22793.9405 1575.3007 4.6799 0.0000 4373.2285 -15531.8979 315.2200 -15513.6470 -15514.1915 311.9294 PRESSURE: 200000 0 0 0 0 0 0 0 0 0 GPRESSURE: 200000 0 0 0 0 0 0 0 0 0 PRESSAVG: 200000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200000 0 0 0 0 0 0 0 0 0 TIMING: 200000 CPU: 28405.3, 0.141285/step Wall: 28435.6, 0.141264/step, 11.772 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200000 236.3938 723.0163 298.7207 42.7564 -22805.3117 1628.3000 2.1317 0.0000 4340.7404 -15533.2523 312.8783 -15515.6586 -15513.7309 312.2728 PRESSURE: 200050 0 0 0 0 0 0 0 0 0 GPRESSURE: 200050 0 0 0 0 0 0 0 0 0 PRESSAVG: 200050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200050 0 0 0 0 0 0 0 0 0 ENERGY: 200050 252.7248 689.2293 313.5081 44.9632 -22669.6461 1519.6278 7.0352 0.0000 4309.5210 -15533.0368 310.6280 -15515.5972 -15513.8732 310.9220 PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 224.2807 704.8118 306.0519 41.1755 -22699.7742 1620.3670 9.1635 0.0000 4263.8760 -15530.0477 307.3380 -15511.4970 -15513.9835 309.7586 PRESSURE: 200150 0 0 0 0 0 0 0 0 0 GPRESSURE: 200150 0 0 0 0 0 0 0 0 0 PRESSAVG: 200150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200150 0 0 0 0 0 0 0 0 0 ENERGY: 200150 249.5462 656.5484 304.4922 42.5052 -22852.7661 1706.8030 5.5917 0.0000 4353.4613 -15533.8182 313.7952 -15516.4045 -15513.9906 314.3955 PRESSURE: 200200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200200 0 0 0 0 0 0 0 0 0 ENERGY: 200200 226.4285 686.3700 290.9768 47.1450 -22868.4002 1697.8121 2.9976 0.0000 4384.3158 -15532.3545 316.0192 -15514.4850 -15513.8043 312.0424 PRESSURE: 200250 0 0 0 0 0 0 0 0 0 GPRESSURE: 200250 0 0 0 0 0 0 0 0 0 PRESSAVG: 200250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200250 0 0 0 0 0 0 0 0 0 ENERGY: 200250 241.1405 720.4053 289.5339 39.3347 -22800.8763 1611.0114 3.9029 0.0000 4363.9699 -15531.5775 314.5527 -15513.6593 -15513.4090 312.8975 PRESSURE: 200300 0 0 0 0 0 0 0 0 0 GPRESSURE: 200300 0 0 0 0 0 0 0 0 0 PRESSAVG: 200300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200300 0 0 0 0 0 0 0 0 0 ENERGY: 200300 230.6525 690.5134 300.5434 40.2952 -22861.9291 1636.9385 5.3704 0.0000 4425.1464 -15532.4693 318.9623 -15514.6464 -15514.1105 312.9799 PRESSURE: 200350 0 0 0 0 0 0 0 0 0 GPRESSURE: 200350 0 0 0 0 0 0 0 0 0 PRESSAVG: 200350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200350 0 0 0 0 0 0 0 0 0 ENERGY: 200350 215.3861 691.1214 304.7735 41.9791 -22812.6800 1642.6404 6.5692 0.0000 4378.2306 -15531.9797 315.5806 -15514.0247 -15513.7060 314.4168 PRESSURE: 200400 0 0 0 0 0 0 0 0 0 GPRESSURE: 200400 0 0 0 0 0 0 0 0 0 PRESSAVG: 200400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200400 0 0 0 0 0 0 0 0 0 ENERGY: 200400 250.0687 689.9804 301.9623 47.5211 -22835.2392 1672.6241 4.4520 0.0000 4336.3579 -15532.2726 312.5624 -15514.2231 -15514.4127 314.2836 PRESSURE: 200450 0 0 0 0 0 0 0 0 0 GPRESSURE: 200450 0 0 0 0 0 0 0 0 0 PRESSAVG: 200450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200450 0 0 0 0 0 0 0 0 0 ENERGY: 200450 239.3956 704.7031 306.1008 40.3161 -22714.4088 1540.1228 3.5361 0.0000 4348.3185 -15531.9158 313.4245 -15514.0673 -15513.8635 314.3185 PRESSURE: 200500 0 0 0 0 0 0 0 0 0 GPRESSURE: 200500 0 0 0 0 0 0 0 0 0 PRESSAVG: 200500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200500 0 0 0 0 0 0 0 0 0 TIMING: 200500 CPU: 28476.2, 0.141882/step Wall: 28506.9, 0.142527/step, 11.8575 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 200500 234.8605 712.5640 292.2824 48.5774 -22638.2369 1554.9715 4.3482 0.0000 4260.0855 -15530.5473 307.0648 -15512.3275 -15513.6164 312.4774 PRESSURE: 200550 0 0 0 0 0 0 0 0 0 GPRESSURE: 200550 0 0 0 0 0 0 0 0 0 PRESSAVG: 200550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200550 0 0 0 0 0 0 0 0 0 ENERGY: 200550 248.7033 668.4174 296.1495 46.6579 -22764.1646 1622.1831 7.1831 0.0000 4343.0632 -15531.8070 313.0457 -15513.9156 -15513.8823 311.4739 PRESSURE: 200600 0 0 0 0 0 0 0 0 0 GPRESSURE: 200600 0 0 0 0 0 0 0 0 0 PRESSAVG: 200600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200600 0 0 0 0 0 0 0 0 0 ENERGY: 200600 251.7080 699.0406 287.7558 41.2884 -22743.9144 1552.7222 3.8653 0.0000 4374.2427 -15533.2914 315.2931 -15515.7367 -15513.9708 313.7746 PRESSURE: 200650 0 0 0 0 0 0 0 0 0 GPRESSURE: 200650 0 0 0 0 0 0 0 0 0 PRESSAVG: 200650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200650 0 0 0 0 0 0 0 0 0 ENERGY: 200650 236.0213 705.1560 298.9917 41.3014 -22922.1686 1707.6178 5.8786 0.0000 4394.9361 -15532.2657 316.7847 -15513.9834 -15514.1858 314.4249 PRESSURE: 200700 0 0 0 0 0 0 0 0 0 GPRESSURE: 200700 0 0 0 0 0 0 0 0 0 PRESSAVG: 200700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200700 0 0 0 0 0 0 0 0 0 ENERGY: 200700 251.2266 698.8911 300.2195 41.2679 -22762.8076 1575.4686 2.1047 0.0000 4361.8369 -15531.7923 314.3989 -15513.3878 -15513.6675 315.1692 PRESSURE: 200750 0 0 0 0 0 0 0 0 0 GPRESSURE: 200750 0 0 0 0 0 0 0 0 0 PRESSAVG: 200750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200750 0 0 0 0 0 0 0 0 0 ENERGY: 200750 230.6853 717.6382 305.4828 40.4037 -22775.7068 1601.9865 3.5032 0.0000 4343.2913 -15532.7158 313.0622 -15514.5314 -15513.7387 312.8791 PRESSURE: 200800 0 0 0 0 0 0 0 0 0 GPRESSURE: 200800 0 0 0 0 0 0 0 0 0 PRESSAVG: 200800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200800 0 0 0 0 0 0 0 0 0 ENERGY: 200800 251.6422 704.1815 301.7894 41.2104 -22780.2133 1635.7995 2.2409 0.0000 4311.4636 -15531.8858 310.7681 -15513.2677 -15513.9499 314.9896 PRESSURE: 200850 0 0 0 0 0 0 0 0 0 GPRESSURE: 200850 0 0 0 0 0 0 0 0 0 PRESSAVG: 200850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200850 0 0 0 0 0 0 0 0 0 ENERGY: 200850 214.9785 753.2029 296.1727 38.1103 -22854.9099 1563.8085 2.7286 0.0000 4452.9063 -15533.0022 320.9632 -15514.9100 -15513.7192 316.1129 PRESSURE: 200900 0 0 0 0 0 0 0 0 0 GPRESSURE: 200900 0 0 0 0 0 0 0 0 0 PRESSAVG: 200900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200900 0 0 0 0 0 0 0 0 0 ENERGY: 200900 242.6871 689.8488 314.5841 39.0584 -22840.9781 1620.1776 5.6226 0.0000 4396.5543 -15532.4452 316.9013 -15514.3465 -15513.5828 317.5914 PRESSURE: 200950 0 0 0 0 0 0 0 0 0 GPRESSURE: 200950 0 0 0 0 0 0 0 0 0 PRESSAVG: 200950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200950 0 0 0 0 0 0 0 0 0 ENERGY: 200950 240.5014 734.5131 304.3893 44.1945 -22885.6085 1633.2457 3.9247 0.0000 4392.8780 -15531.9617 316.6364 -15513.6246 -15513.8020 316.1389 PRESSURE: 201000 0 0 0 0 0 0 0 0 0 GPRESSURE: 201000 0 0 0 0 0 0 0 0 0 PRESSAVG: 201000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201000 0 0 0 0 0 0 0 0 0 TIMING: 201000 CPU: 28547, 0.14168/step Wall: 28577.7, 0.141678/step, 11.7671 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 201000 226.1608 730.2548 286.8000 39.6700 -22670.0867 1494.1471 5.3530 0.0000 4356.1679 -15531.5331 313.9903 -15513.4009 -15513.6700 311.9219 PRESSURE: 201050 0 0 0 0 0 0 0 0 0 GPRESSURE: 201050 0 0 0 0 0 0 0 0 0 PRESSAVG: 201050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201050 0 0 0 0 0 0 0 0 0 ENERGY: 201050 248.4444 701.1689 285.9339 34.4726 -22748.6250 1586.6230 5.2003 0.0000 4354.1474 -15532.6344 313.8447 -15514.8841 -15513.6248 312.6146 PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 219.7215 703.7095 286.3106 34.9484 -22843.3757 1622.9296 4.8427 0.0000 4437.2507 -15533.6628 319.8347 -15515.9913 -15514.2244 314.6340 PRESSURE: 201150 0 0 0 0 0 0 0 0 0 GPRESSURE: 201150 0 0 0 0 0 0 0 0 0 PRESSAVG: 201150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201150 0 0 0 0 0 0 0 0 0 ENERGY: 201150 235.5204 692.1759 288.4451 40.9461 -22782.4732 1548.8689 2.6120 0.0000 4441.0494 -15532.8554 320.1085 -15514.6167 -15514.2888 316.8803 PRESSURE: 201200 0 0 0 0 0 0 0 0 0 GPRESSURE: 201200 0 0 0 0 0 0 0 0 0 PRESSAVG: 201200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201200 0 0 0 0 0 0 0 0 0 ENERGY: 201200 224.9875 717.8992 287.6705 35.2996 -22788.4984 1628.8909 4.0709 0.0000 4358.6276 -15531.0522 314.1676 -15512.4085 -15513.8561 316.4541 PRESSURE: 201250 0 0 0 0 0 0 0 0 0 GPRESSURE: 201250 0 0 0 0 0 0 0 0 0 PRESSAVG: 201250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201250 0 0 0 0 0 0 0 0 0 ENERGY: 201250 244.3595 708.0239 292.4251 40.9076 -22781.6738 1642.6058 5.2928 0.0000 4316.7061 -15531.3531 311.1459 -15512.8388 -15513.8588 314.0388 PRESSURE: 201300 0 0 0 0 0 0 0 0 0 GPRESSURE: 201300 0 0 0 0 0 0 0 0 0 PRESSAVG: 201300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201300 0 0 0 0 0 0 0 0 0 ENERGY: 201300 235.2686 702.9203 306.9108 43.1474 -22938.9981 1709.2363 3.8831 0.0000 4405.4383 -15532.1933 317.5417 -15513.7575 -15514.0528 318.7179 PRESSURE: 201350 0 0 0 0 0 0 0 0 0 GPRESSURE: 201350 0 0 0 0 0 0 0 0 0 PRESSAVG: 201350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201350 0 0 0 0 0 0 0 0 0 ENERGY: 201350 248.3105 688.6910 301.2041 37.9823 -22764.3943 1613.5482 3.5341 0.0000 4337.8087 -15533.3153 312.6670 -15515.5987 -15513.6182 314.0965 PRESSURE: 201400 0 0 0 0 0 0 0 0 0 GPRESSURE: 201400 0 0 0 0 0 0 0 0 0 PRESSAVG: 201400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201400 0 0 0 0 0 0 0 0 0 ENERGY: 201400 248.1291 698.2295 294.1394 45.8412 -22906.2753 1749.4993 2.3844 0.0000 4336.9025 -15531.1498 312.6017 -15512.6848 -15513.7043 314.7448 PRESSURE: 201450 0 0 0 0 0 0 0 0 0 GPRESSURE: 201450 0 0 0 0 0 0 0 0 0 PRESSAVG: 201450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201450 0 0 0 0 0 0 0 0 0 ENERGY: 201450 241.7898 701.3138 303.9305 37.2752 -22812.4979 1689.2662 1.2676 0.0000 4306.5199 -15531.1350 310.4117 -15512.6174 -15513.4342 313.6927 PRESSURE: 201500 0 0 0 0 0 0 0 0 0 GPRESSURE: 201500 0 0 0 0 0 0 0 0 0 PRESSAVG: 201500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201500 0 0 0 0 0 0 0 0 0 TIMING: 201500 CPU: 28618.4, 0.142664/step Wall: 28649, 0.142648/step, 11.8279 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 201500 255.7081 668.6236 294.6758 42.6120 -22744.0466 1587.1979 2.9650 0.0000 4359.3419 -15532.9223 314.2191 -15515.0396 -15514.0225 311.7023 PRESSURE: 201550 0 0 0 0 0 0 0 0 0 GPRESSURE: 201550 0 0 0 0 0 0 0 0 0 PRESSAVG: 201550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201550 0 0 0 0 0 0 0 0 0 ENERGY: 201550 218.1690 679.9813 297.4291 45.1598 -22897.1823 1688.4744 3.4539 0.0000 4430.8676 -15533.6471 319.3746 -15516.2162 -15513.8377 315.5806 PRESSURE: 201600 0 0 0 0 0 0 0 0 0 GPRESSURE: 201600 0 0 0 0 0 0 0 0 0 PRESSAVG: 201600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201600 0 0 0 0 0 0 0 0 0 ENERGY: 201600 231.2020 702.7600 315.8454 43.7594 -22715.7983 1554.7664 5.2757 0.0000 4329.7363 -15532.4530 312.0851 -15514.6473 -15513.7536 314.2960 PRESSURE: 201650 0 0 0 0 0 0 0 0 0 GPRESSURE: 201650 0 0 0 0 0 0 0 0 0 PRESSAVG: 201650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201650 0 0 0 0 0 0 0 0 0 ENERGY: 201650 261.0748 727.5376 307.6651 37.9262 -22831.7614 1638.4110 6.3214 0.0000 4322.5681 -15530.2572 311.5685 -15511.4781 -15513.8485 311.5598 PRESSURE: 201700 0 0 0 0 0 0 0 0 0 GPRESSURE: 201700 0 0 0 0 0 0 0 0 0 PRESSAVG: 201700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201700 0 0 0 0 0 0 0 0 0 ENERGY: 201700 236.6879 671.9585 292.7815 42.0953 -22822.9629 1608.4157 7.1222 0.0000 4430.0621 -15533.8395 319.3166 -15516.4344 -15513.9376 314.8999 PRESSURE: 201750 0 0 0 0 0 0 0 0 0 GPRESSURE: 201750 0 0 0 0 0 0 0 0 0 PRESSAVG: 201750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201750 0 0 0 0 0 0 0 0 0 ENERGY: 201750 247.2079 696.8029 289.7979 39.1924 -22628.9268 1487.9071 4.8928 0.0000 4331.6709 -15531.4548 312.2246 -15513.5860 -15513.7294 312.3914 PRESSURE: 201800 0 0 0 0 0 0 0 0 0 GPRESSURE: 201800 0 0 0 0 0 0 0 0 0 PRESSAVG: 201800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201800 0 0 0 0 0 0 0 0 0 ENERGY: 201800 260.6926 681.2310 301.3993 39.7509 -22797.7999 1635.8826 3.5635 0.0000 4344.3922 -15530.8878 313.1415 -15512.5337 -15513.8898 313.6054 PRESSURE: 201850 0 0 0 0 0 0 0 0 0 GPRESSURE: 201850 0 0 0 0 0 0 0 0 0 PRESSAVG: 201850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201850 0 0 0 0 0 0 0 0 0 ENERGY: 201850 241.0765 708.3206 298.0084 36.9138 -22809.9593 1585.3455 1.8105 0.0000 4407.0407 -15531.4433 317.6572 -15513.2148 -15514.3394 314.8618 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 217.4334 698.4612 293.1327 40.5641 -22852.1771 1668.3111 7.2938 0.0000 4394.1315 -15532.8494 316.7267 -15514.6505 -15514.1152 315.7829 PRESSURE: 201950 0 0 0 0 0 0 0 0 0 GPRESSURE: 201950 0 0 0 0 0 0 0 0 0 PRESSAVG: 201950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201950 0 0 0 0 0 0 0 0 0 ENERGY: 201950 206.8428 726.1334 301.1187 41.1105 -22893.3298 1727.8728 5.6935 0.0000 4352.3693 -15532.1889 313.7165 -15513.8016 -15513.9402 312.3915 PRESSURE: 202000 0 0 0 0 0 0 0 0 0 GPRESSURE: 202000 0 0 0 0 0 0 0 0 0 PRESSAVG: 202000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202000 0 0 0 0 0 0 0 0 0 TIMING: 202000 CPU: 28689.2, 0.141582/step Wall: 28719.8, 0.141563/step, 11.7183 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 202000 210.2502 730.9986 293.1141 44.1250 -22890.3575 1728.9276 4.8515 0.0000 4347.0016 -15531.0889 313.3296 -15512.5390 -15513.2837 314.8755 PRESSURE: 202050 0 0 0 0 0 0 0 0 0 GPRESSURE: 202050 0 0 0 0 0 0 0 0 0 PRESSAVG: 202050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202050 0 0 0 0 0 0 0 0 0 ENERGY: 202050 228.5321 704.1576 294.7947 42.4396 -22758.4709 1627.9651 6.0538 0.0000 4322.6339 -15531.8942 311.5732 -15513.5352 -15513.7881 315.8107 PRESSURE: 202100 0 0 0 0 0 0 0 0 0 GPRESSURE: 202100 0 0 0 0 0 0 0 0 0 PRESSAVG: 202100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202100 0 0 0 0 0 0 0 0 0 ENERGY: 202100 240.1911 678.6228 290.9571 44.8487 -22510.6734 1435.0784 4.2195 0.0000 4286.5778 -15530.1779 308.9743 -15511.5874 -15513.5297 309.9558 PRESSURE: 202150 0 0 0 0 0 0 0 0 0 GPRESSURE: 202150 0 0 0 0 0 0 0 0 0 PRESSAVG: 202150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202150 0 0 0 0 0 0 0 0 0 ENERGY: 202150 221.6109 709.7057 282.9782 40.7324 -22616.5592 1481.9827 2.2379 0.0000 4345.8805 -15531.4310 313.2488 -15513.4045 -15513.3882 311.2682 PRESSURE: 202200 0 0 0 0 0 0 0 0 0 GPRESSURE: 202200 0 0 0 0 0 0 0 0 0 PRESSAVG: 202200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202200 0 0 0 0 0 0 0 0 0 ENERGY: 202200 220.0265 671.0393 293.7037 40.8229 -22677.3794 1550.8748 2.0750 0.0000 4366.8530 -15531.9842 314.7605 -15514.1661 -15513.5433 314.2799 PRESSURE: 202250 0 0 0 0 0 0 0 0 0 GPRESSURE: 202250 0 0 0 0 0 0 0 0 0 PRESSAVG: 202250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202250 0 0 0 0 0 0 0 0 0 ENERGY: 202250 226.9378 702.8165 281.8604 39.4624 -22859.7144 1712.4960 7.0400 0.0000 4358.0910 -15531.0104 314.1289 -15512.5847 -15514.2094 315.5640 PRESSURE: 202300 0 0 0 0 0 0 0 0 0 GPRESSURE: 202300 0 0 0 0 0 0 0 0 0 PRESSAVG: 202300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202300 0 0 0 0 0 0 0 0 0 ENERGY: 202300 245.2367 692.0411 288.2438 42.2013 -22702.3155 1561.0308 1.6712 0.0000 4340.1926 -15531.6980 312.8388 -15513.5727 -15513.9885 314.0240 PRESSURE: 202350 0 0 0 0 0 0 0 0 0 GPRESSURE: 202350 0 0 0 0 0 0 0 0 0 PRESSAVG: 202350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202350 0 0 0 0 0 0 0 0 0 ENERGY: 202350 226.9709 700.5916 286.5912 43.2930 -22743.9243 1587.8425 9.3921 0.0000 4357.0527 -15532.1904 314.0541 -15514.1589 -15513.9926 314.7544 PRESSURE: 202400 0 0 0 0 0 0 0 0 0 GPRESSURE: 202400 0 0 0 0 0 0 0 0 0 PRESSAVG: 202400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202400 0 0 0 0 0 0 0 0 0 ENERGY: 202400 242.8732 670.5046 300.2483 42.3101 -22743.8044 1648.9359 4.1771 0.0000 4303.2189 -15531.5363 310.1738 -15513.3751 -15513.6407 313.8390 PRESSURE: 202450 0 0 0 0 0 0 0 0 0 GPRESSURE: 202450 0 0 0 0 0 0 0 0 0 PRESSAVG: 202450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202450 0 0 0 0 0 0 0 0 0 ENERGY: 202450 237.3703 693.9786 296.5518 42.3454 -22682.2330 1562.4431 2.7388 0.0000 4315.3807 -15531.4243 311.0504 -15513.4106 -15513.4376 315.8725 PRESSURE: 202500 0 0 0 0 0 0 0 0 0 GPRESSURE: 202500 0 0 0 0 0 0 0 0 0 PRESSAVG: 202500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202500 0 0 0 0 0 0 0 0 0 TIMING: 202500 CPU: 28760.4, 0.142456/step Wall: 28791.4, 0.143128/step, 11.828 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 202500 238.1232 684.1329 303.0572 48.1371 -22869.1882 1660.3817 2.7256 0.0000 4401.8017 -15530.8287 317.2796 -15512.3945 -15514.1666 314.8956 PRESSURE: 202550 0 0 0 0 0 0 0 0 0 GPRESSURE: 202550 0 0 0 0 0 0 0 0 0 PRESSAVG: 202550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202550 0 0 0 0 0 0 0 0 0 ENERGY: 202550 234.4525 678.6609 293.8833 43.2844 -22707.2937 1523.6363 4.3868 0.0000 4396.9411 -15532.0483 316.9292 -15514.1337 -15513.9166 316.6557 PRESSURE: 202600 0 0 0 0 0 0 0 0 0 GPRESSURE: 202600 0 0 0 0 0 0 0 0 0 PRESSAVG: 202600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202600 0 0 0 0 0 0 0 0 0 ENERGY: 202600 230.8596 704.7710 283.3916 38.8100 -22633.5409 1584.8434 5.0727 0.0000 4254.8139 -15530.9788 306.6848 -15512.9491 -15513.6678 313.9484 PRESSURE: 202650 0 0 0 0 0 0 0 0 0 GPRESSURE: 202650 0 0 0 0 0 0 0 0 0 PRESSAVG: 202650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202650 0 0 0 0 0 0 0 0 0 ENERGY: 202650 222.9346 671.0689 288.1813 38.6382 -22822.8984 1656.4623 6.7961 0.0000 4406.1191 -15532.6979 317.5908 -15514.9552 -15514.2214 313.8688 PRESSURE: 202700 0 0 0 0 0 0 0 0 0 GPRESSURE: 202700 0 0 0 0 0 0 0 0 0 PRESSAVG: 202700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202700 0 0 0 0 0 0 0 0 0 ENERGY: 202700 249.6291 707.2833 295.8886 44.4239 -22928.1998 1708.1977 3.5422 0.0000 4387.2001 -15532.0349 316.2271 -15514.4068 -15513.7973 316.6446 PRESSURE: 202750 0 0 0 0 0 0 0 0 0 GPRESSURE: 202750 0 0 0 0 0 0 0 0 0 PRESSAVG: 202750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202750 0 0 0 0 0 0 0 0 0 ENERGY: 202750 238.9182 709.0271 304.3177 36.6142 -22531.0214 1439.6653 3.9548 0.0000 4267.7019 -15530.8224 307.6137 -15512.9742 -15513.7755 311.7932 PRESSURE: 202800 0 0 0 0 0 0 0 0 0 GPRESSURE: 202800 0 0 0 0 0 0 0 0 0 PRESSAVG: 202800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202800 0 0 0 0 0 0 0 0 0 ENERGY: 202800 231.2190 694.5503 300.0270 47.3468 -22725.2885 1523.2108 7.3993 0.0000 4388.5902 -15532.9451 316.3273 -15515.6866 -15513.8315 311.7744 PRESSURE: 202850 0 0 0 0 0 0 0 0 0 GPRESSURE: 202850 0 0 0 0 0 0 0 0 0 PRESSAVG: 202850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202850 0 0 0 0 0 0 0 0 0 ENERGY: 202850 234.1707 740.1713 298.9998 38.2478 -22774.7100 1578.7332 1.9400 0.0000 4351.5774 -15530.8697 313.6594 -15512.8897 -15514.1144 314.0850 PRESSURE: 202900 0 0 0 0 0 0 0 0 0 GPRESSURE: 202900 0 0 0 0 0 0 0 0 0 PRESSAVG: 202900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202900 0 0 0 0 0 0 0 0 0 ENERGY: 202900 244.7423 685.0308 295.1944 43.1444 -22693.5260 1568.4729 3.2187 0.0000 4321.5926 -15532.1300 311.4982 -15514.4409 -15514.4612 313.6820 PRESSURE: 202950 0 0 0 0 0 0 0 0 0 GPRESSURE: 202950 0 0 0 0 0 0 0 0 0 PRESSAVG: 202950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202950 0 0 0 0 0 0 0 0 0 ENERGY: 202950 236.3091 692.7051 281.4045 36.7465 -22732.1581 1594.2061 7.1719 0.0000 4352.2096 -15531.4054 313.7050 -15513.6963 -15514.0372 312.4659 PRESSURE: 203000 0 0 0 0 0 0 0 0 0 GPRESSURE: 203000 0 0 0 0 0 0 0 0 0 PRESSAVG: 203000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203000 0 0 0 0 0 0 0 0 0 TIMING: 203000 CPU: 28831.1, 0.141498/step Wall: 28862.1, 0.141482/step, 11.6723 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 203000 249.4522 714.8866 290.7198 39.7234 -22766.7965 1646.7917 3.2288 0.0000 4292.3149 -15529.6792 309.3878 -15511.2840 -15513.7277 312.6400 PRESSURE: 203050 0 0 0 0 0 0 0 0 0 GPRESSURE: 203050 0 0 0 0 0 0 0 0 0 PRESSAVG: 203050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203050 0 0 0 0 0 0 0 0 0 ENERGY: 203050 223.9523 717.8102 292.3077 38.3467 -22709.6669 1580.3939 3.6628 0.0000 4323.0176 -15530.1756 311.6009 -15511.8337 -15513.6710 314.2875 PRESSURE: 203100 0 0 0 0 0 0 0 0 0 GPRESSURE: 203100 0 0 0 0 0 0 0 0 0 PRESSAVG: 203100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203100 0 0 0 0 0 0 0 0 0 ENERGY: 203100 232.7966 703.9273 313.4391 37.1616 -22766.4371 1603.3627 1.9157 0.0000 4341.9889 -15531.8453 312.9683 -15514.2581 -15513.7987 316.5346 PRESSURE: 203150 0 0 0 0 0 0 0 0 0 GPRESSURE: 203150 0 0 0 0 0 0 0 0 0 PRESSAVG: 203150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203150 0 0 0 0 0 0 0 0 0 ENERGY: 203150 219.3324 703.7472 311.8081 32.9124 -22647.3862 1485.7185 5.9682 0.0000 4355.2609 -15532.6385 313.9249 -15515.0602 -15514.5022 311.9799 PRESSURE: 203200 0 0 0 0 0 0 0 0 0 GPRESSURE: 203200 0 0 0 0 0 0 0 0 0 PRESSAVG: 203200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203200 0 0 0 0 0 0 0 0 0 ENERGY: 203200 218.2104 699.3935 304.7652 43.1286 -22828.3428 1655.9021 5.0488 0.0000 4370.4216 -15531.4725 315.0177 -15513.4162 -15514.1471 311.5003 PRESSURE: 203250 0 0 0 0 0 0 0 0 0 GPRESSURE: 203250 0 0 0 0 0 0 0 0 0 PRESSAVG: 203250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203250 0 0 0 0 0 0 0 0 0 ENERGY: 203250 213.6540 743.9236 292.9934 48.0213 -22730.4205 1607.8759 3.5591 0.0000 4289.3768 -15531.0164 309.1761 -15512.9737 -15513.6838 313.8913 PRESSURE: 203300 0 0 0 0 0 0 0 0 0 GPRESSURE: 203300 0 0 0 0 0 0 0 0 0 PRESSAVG: 203300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203300 0 0 0 0 0 0 0 0 0 ENERGY: 203300 231.4029 687.6343 312.1108 43.7433 -22939.7583 1742.7799 2.3688 0.0000 4388.8408 -15530.8775 316.3454 -15512.6315 -15513.9899 315.4333 PRESSURE: 203350 0 0 0 0 0 0 0 0 0 GPRESSURE: 203350 0 0 0 0 0 0 0 0 0 PRESSAVG: 203350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203350 0 0 0 0 0 0 0 0 0 ENERGY: 203350 229.5197 665.6404 315.6097 40.3835 -22921.4347 1791.2541 1.7772 0.0000 4345.7433 -15531.5066 313.2389 -15513.4854 -15513.8956 316.8468 PRESSURE: 203400 0 0 0 0 0 0 0 0 0 GPRESSURE: 203400 0 0 0 0 0 0 0 0 0 PRESSAVG: 203400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203400 0 0 0 0 0 0 0 0 0 ENERGY: 203400 240.1872 682.3157 309.6481 39.6651 -22743.0167 1635.3011 1.6906 0.0000 4303.0847 -15531.1242 310.1641 -15513.0664 -15513.5276 315.2645 PRESSURE: 203450 0 0 0 0 0 0 0 0 0 GPRESSURE: 203450 0 0 0 0 0 0 0 0 0 PRESSAVG: 203450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203450 0 0 0 0 0 0 0 0 0 ENERGY: 203450 223.5170 698.6136 313.7121 42.5735 -22743.6194 1563.0431 5.4531 0.0000 4364.8922 -15531.8150 314.6192 -15514.0823 -15513.8322 314.7643 PRESSURE: 203500 0 0 0 0 0 0 0 0 0 GPRESSURE: 203500 0 0 0 0 0 0 0 0 0 PRESSAVG: 203500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203500 0 0 0 0 0 0 0 0 0 TIMING: 203500 CPU: 28902.3, 0.142346/step Wall: 28933.3, 0.142327/step, 11.7222 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 203500 223.5253 677.1392 303.5458 47.9678 -22793.7697 1635.2162 5.6379 0.0000 4368.3349 -15532.4026 314.8673 -15514.6741 -15514.1815 313.0787 PRESSURE: 203550 0 0 0 0 0 0 0 0 0 GPRESSURE: 203550 0 0 0 0 0 0 0 0 0 PRESSAVG: 203550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203550 0 0 0 0 0 0 0 0 0 ENERGY: 203550 229.5906 703.8686 315.2155 42.1598 -22845.3661 1603.2898 9.6943 0.0000 4410.1295 -15531.4180 317.8798 -15513.5423 -15513.5638 314.9309 PRESSURE: 203600 0 0 0 0 0 0 0 0 0 GPRESSURE: 203600 0 0 0 0 0 0 0 0 0 PRESSAVG: 203600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203600 0 0 0 0 0 0 0 0 0 ENERGY: 203600 219.9099 657.6015 300.6681 35.5212 -22834.3309 1666.2819 4.9737 0.0000 4414.9000 -15534.4745 318.2237 -15517.3231 -15513.9810 316.1213 PRESSURE: 203650 0 0 0 0 0 0 0 0 0 GPRESSURE: 203650 0 0 0 0 0 0 0 0 0 PRESSAVG: 203650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203650 0 0 0 0 0 0 0 0 0 ENERGY: 203650 237.3910 688.7026 299.5298 40.2620 -22648.2450 1523.7527 5.3696 0.0000 4322.0980 -15531.1394 311.5346 -15513.0404 -15513.7436 311.1643 PRESSURE: 203700 0 0 0 0 0 0 0 0 0 GPRESSURE: 203700 0 0 0 0 0 0 0 0 0 PRESSAVG: 203700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203700 0 0 0 0 0 0 0 0 0 ENERGY: 203700 231.8215 694.3256 311.9050 43.6205 -22821.3202 1659.2835 1.0981 0.0000 4347.4773 -15531.7888 313.3639 -15513.8578 -15513.9039 313.9719 PRESSURE: 203750 0 0 0 0 0 0 0 0 0 GPRESSURE: 203750 0 0 0 0 0 0 0 0 0 PRESSAVG: 203750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203750 0 0 0 0 0 0 0 0 0 ENERGY: 203750 241.2488 694.7623 316.1168 47.6602 -22726.1715 1586.5801 4.3065 0.0000 4304.3562 -15531.1405 310.2558 -15512.9877 -15513.8019 314.4557 PRESSURE: 203800 0 0 0 0 0 0 0 0 0 GPRESSURE: 203800 0 0 0 0 0 0 0 0 0 PRESSAVG: 203800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203800 0 0 0 0 0 0 0 0 0 ENERGY: 203800 259.8795 695.9873 306.3131 41.9089 -22712.9523 1474.4353 5.2205 0.0000 4397.2268 -15531.9809 316.9498 -15513.9051 -15514.1902 313.1009 PRESSURE: 203850 0 0 0 0 0 0 0 0 0 GPRESSURE: 203850 0 0 0 0 0 0 0 0 0 PRESSAVG: 203850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203850 0 0 0 0 0 0 0 0 0 ENERGY: 203850 227.0995 727.1039 300.5601 44.2681 -22772.3965 1560.3241 3.2403 0.0000 4376.8525 -15532.9480 315.4813 -15514.9948 -15514.3039 313.9485 PRESSURE: 203900 0 0 0 0 0 0 0 0 0 GPRESSURE: 203900 0 0 0 0 0 0 0 0 0 PRESSAVG: 203900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203900 0 0 0 0 0 0 0 0 0 ENERGY: 203900 231.1648 701.3722 310.6437 33.1334 -22649.2101 1495.7203 7.5252 0.0000 4336.3880 -15533.2625 312.5646 -15515.3613 -15514.0275 312.9790 PRESSURE: 203950 0 0 0 0 0 0 0 0 0 GPRESSURE: 203950 0 0 0 0 0 0 0 0 0 PRESSAVG: 203950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203950 0 0 0 0 0 0 0 0 0 ENERGY: 203950 229.1502 705.5488 294.0847 40.7540 -22811.5926 1611.6375 2.9791 0.0000 4394.8964 -15532.5420 316.7819 -15514.0840 -15514.3683 314.3239 PRESSURE: 204000 0 0 0 0 0 0 0 0 0 GPRESSURE: 204000 0 0 0 0 0 0 0 0 0 PRESSAVG: 204000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204000 0 0 0 0 0 0 0 0 0 TIMING: 204000 CPU: 28972.8, 0.141053/step Wall: 29003.8, 0.141046/step, 11.5971 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 204000 247.4898 666.3448 305.1616 36.5580 -22834.4662 1629.5740 4.8821 0.0000 4411.1232 -15533.3326 317.9515 -15515.3656 -15513.8431 315.9410 PRESSURE: 204050 0 0 0 0 0 0 0 0 0 GPRESSURE: 204050 0 0 0 0 0 0 0 0 0 PRESSAVG: 204050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204050 0 0 0 0 0 0 0 0 0 ENERGY: 204050 232.1777 682.2755 311.2311 37.3286 -22803.1778 1614.3208 1.9670 0.0000 4391.5324 -15532.3445 316.5394 -15514.1873 -15513.2612 317.4931 PRESSURE: 204100 0 0 0 0 0 0 0 0 0 GPRESSURE: 204100 0 0 0 0 0 0 0 0 0 PRESSAVG: 204100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204100 0 0 0 0 0 0 0 0 0 ENERGY: 204100 223.3700 719.6598 304.3096 41.5565 -22853.5933 1634.9205 4.1172 0.0000 4394.1708 -15531.4889 316.7296 -15512.7470 -15514.2886 315.7816 PRESSURE: 204150 0 0 0 0 0 0 0 0 0 GPRESSURE: 204150 0 0 0 0 0 0 0 0 0 PRESSAVG: 204150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204150 0 0 0 0 0 0 0 0 0 ENERGY: 204150 231.8714 732.5323 298.1172 34.7693 -22813.0913 1643.8556 4.0108 0.0000 4336.1129 -15531.8218 312.5448 -15513.3057 -15513.5612 316.4516 PRESSURE: 204200 0 0 0 0 0 0 0 0 0 GPRESSURE: 204200 0 0 0 0 0 0 0 0 0 PRESSAVG: 204200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204200 0 0 0 0 0 0 0 0 0 ENERGY: 204200 228.3898 740.5414 305.4893 31.7163 -22794.3983 1626.3284 2.1888 0.0000 4328.4122 -15531.3322 311.9897 -15512.6102 -15513.6261 314.3162 PRESSURE: 204250 0 0 0 0 0 0 0 0 0 GPRESSURE: 204250 0 0 0 0 0 0 0 0 0 PRESSAVG: 204250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204250 0 0 0 0 0 0 0 0 0 ENERGY: 204250 251.4958 697.4795 309.3752 35.5425 -22762.5713 1621.5771 3.1551 0.0000 4311.4376 -15532.5083 310.7662 -15514.2716 -15513.6590 314.8156 PRESSURE: 204300 0 0 0 0 0 0 0 0 0 GPRESSURE: 204300 0 0 0 0 0 0 0 0 0 PRESSAVG: 204300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204300 0 0 0 0 0 0 0 0 0 ENERGY: 204300 207.9172 696.5131 310.6528 46.1446 -22845.1810 1654.2213 4.7629 0.0000 4391.7486 -15533.2206 316.5550 -15514.9105 -15514.4921 314.1277 PRESSURE: 204350 0 0 0 0 0 0 0 0 0 GPRESSURE: 204350 0 0 0 0 0 0 0 0 0 PRESSAVG: 204350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204350 0 0 0 0 0 0 0 0 0 ENERGY: 204350 231.3505 704.4008 316.9654 38.1671 -22742.8434 1584.7497 4.5976 0.0000 4332.6370 -15529.9751 312.2942 -15510.9929 -15513.2781 315.3958 PRESSURE: 204400 0 0 0 0 0 0 0 0 0 GPRESSURE: 204400 0 0 0 0 0 0 0 0 0 PRESSAVG: 204400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204400 0 0 0 0 0 0 0 0 0 ENERGY: 204400 227.1044 704.6331 305.1112 37.7520 -22607.6605 1489.6479 4.6007 0.0000 4306.7537 -15532.0575 310.4286 -15513.9031 -15513.6946 312.5660 PRESSURE: 204450 0 0 0 0 0 0 0 0 0 GPRESSURE: 204450 0 0 0 0 0 0 0 0 0 PRESSAVG: 204450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204450 0 0 0 0 0 0 0 0 0 ENERGY: 204450 246.4034 701.1865 313.6462 38.7670 -22721.7961 1492.3571 4.9727 0.0000 4391.5567 -15532.9065 316.5411 -15514.8887 -15514.1234 313.3960 PRESSURE: 204500 0 0 0 0 0 0 0 0 0 GPRESSURE: 204500 0 0 0 0 0 0 0 0 0 PRESSAVG: 204500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204500 0 0 0 0 0 0 0 0 0 TIMING: 204500 CPU: 29044.2, 0.142664/step Wall: 29075.4, 0.143311/step, 11.7634 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 204500 215.2089 722.4130 311.8580 47.6357 -22706.4923 1590.7496 2.8526 0.0000 4283.7687 -15532.0058 308.7718 -15513.8194 -15513.6883 313.1242 PRESSURE: 204550 0 0 0 0 0 0 0 0 0 GPRESSURE: 204550 0 0 0 0 0 0 0 0 0 PRESSAVG: 204550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204550 0 0 0 0 0 0 0 0 0 ENERGY: 204550 232.7410 674.6928 306.7324 51.7157 -22725.9396 1553.5578 2.3960 0.0000 4371.0721 -15533.0316 315.0646 -15514.9071 -15513.9859 312.8853 PRESSURE: 204600 0 0 0 0 0 0 0 0 0 GPRESSURE: 204600 0 0 0 0 0 0 0 0 0 PRESSAVG: 204600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204600 0 0 0 0 0 0 0 0 0 ENERGY: 204600 230.6623 708.3513 317.5065 49.6867 -22693.2146 1546.5715 6.9103 0.0000 4300.9588 -15532.5673 310.0109 -15514.4237 -15513.6122 311.6964 PRESSURE: 204650 0 0 0 0 0 0 0 0 0 GPRESSURE: 204650 0 0 0 0 0 0 0 0 0 PRESSAVG: 204650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204650 0 0 0 0 0 0 0 0 0 ENERGY: 204650 248.6464 721.6526 314.7821 45.1024 -22797.8543 1663.4031 2.4326 0.0000 4271.1848 -15530.6503 307.8648 -15511.5936 -15514.0117 311.3130 PRESSURE: 204700 0 0 0 0 0 0 0 0 0 GPRESSURE: 204700 0 0 0 0 0 0 0 0 0 PRESSAVG: 204700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204700 0 0 0 0 0 0 0 0 0 ENERGY: 204700 231.7105 709.9560 297.1494 39.3962 -22581.5917 1481.4207 3.1736 0.0000 4287.5856 -15531.1996 309.0469 -15512.5209 -15513.7013 312.1733 PRESSURE: 204750 0 0 0 0 0 0 0 0 0 GPRESSURE: 204750 0 0 0 0 0 0 0 0 0 PRESSAVG: 204750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204750 0 0 0 0 0 0 0 0 0 ENERGY: 204750 228.0411 695.5644 300.2068 33.3117 -22790.7225 1615.4694 4.3828 0.0000 4380.0768 -15533.6694 315.7137 -15515.7734 -15514.0579 314.3261 PRESSURE: 204800 0 0 0 0 0 0 0 0 0 GPRESSURE: 204800 0 0 0 0 0 0 0 0 0 PRESSAVG: 204800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204800 0 0 0 0 0 0 0 0 0 ENERGY: 204800 224.7979 664.5984 314.9532 41.2407 -22886.9242 1709.9715 6.0881 0.0000 4392.1976 -15533.0769 316.5873 -15514.8533 -15514.2838 316.1688 PRESSURE: 204850 0 0 0 0 0 0 0 0 0 GPRESSURE: 204850 0 0 0 0 0 0 0 0 0 PRESSAVG: 204850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204850 0 0 0 0 0 0 0 0 0 ENERGY: 204850 235.8255 736.0549 297.0209 45.9516 -22941.5531 1697.9087 6.2813 0.0000 4391.5557 -15530.9546 316.5411 -15512.1802 -15513.5626 316.4662 PRESSURE: 204900 0 0 0 0 0 0 0 0 0 GPRESSURE: 204900 0 0 0 0 0 0 0 0 0 PRESSAVG: 204900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204900 0 0 0 0 0 0 0 0 0 ENERGY: 204900 230.2186 702.2071 307.0425 47.2029 -22795.7432 1602.9753 3.2744 0.0000 4370.5887 -15532.2336 315.0298 -15514.0081 -15513.6218 313.4750 PRESSURE: 204950 0 0 0 0 0 0 0 0 0 GPRESSURE: 204950 0 0 0 0 0 0 0 0 0 PRESSAVG: 204950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204950 0 0 0 0 0 0 0 0 0 ENERGY: 204950 247.0749 695.9397 300.6451 37.6224 -22764.3431 1534.4679 4.6687 0.0000 4411.3686 -15532.5559 317.9692 -15514.3498 -15514.0146 316.5511 PRESSURE: 205000 0 0 0 0 0 0 0 0 0 GPRESSURE: 205000 0 0 0 0 0 0 0 0 0 PRESSAVG: 205000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205000 0 0 0 0 0 0 0 0 0 TIMING: 205000 CPU: 29115.3, 0.142194/step Wall: 29146.5, 0.142175/step, 11.6505 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 205000 223.5895 701.0595 311.9611 43.7166 -22888.3803 1606.6505 4.2006 0.0000 4463.0477 -15534.1548 321.6942 -15516.1770 -15514.7399 318.3206 PRESSURE: 205050 0 0 0 0 0 0 0 0 0 GPRESSURE: 205050 0 0 0 0 0 0 0 0 0 PRESSAVG: 205050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205050 0 0 0 0 0 0 0 0 0 ENERGY: 205050 228.7464 686.0382 297.9503 31.9843 -22948.4792 1761.2784 3.0590 0.0000 4406.1819 -15533.2407 317.5953 -15515.0346 -15513.8416 319.3631 PRESSURE: 205100 0 0 0 0 0 0 0 0 0 GPRESSURE: 205100 0 0 0 0 0 0 0 0 0 PRESSAVG: 205100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205100 0 0 0 0 0 0 0 0 0 ENERGY: 205100 227.6609 694.6788 311.2925 43.5964 -22708.1428 1547.8106 2.3470 0.0000 4347.8989 -15532.8578 313.3943 -15514.9901 -15513.5654 316.7203 PRESSURE: 205150 0 0 0 0 0 0 0 0 0 GPRESSURE: 205150 0 0 0 0 0 0 0 0 0 PRESSAVG: 205150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205150 0 0 0 0 0 0 0 0 0 ENERGY: 205150 238.0637 706.5311 284.0610 40.5418 -22757.7473 1622.3538 7.0755 0.0000 4327.7180 -15531.4023 311.9397 -15512.9945 -15513.9489 312.2910 PRESSURE: 205200 0 0 0 0 0 0 0 0 0 GPRESSURE: 205200 0 0 0 0 0 0 0 0 0 PRESSAVG: 205200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205200 0 0 0 0 0 0 0 0 0 ENERGY: 205200 223.1194 696.5911 288.5020 39.0393 -22856.4624 1630.5101 3.7109 0.0000 4442.7381 -15532.2515 320.2303 -15513.9306 -15514.3325 314.3227 PRESSURE: 205250 0 0 0 0 0 0 0 0 0 GPRESSURE: 205250 0 0 0 0 0 0 0 0 0 PRESSAVG: 205250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205250 0 0 0 0 0 0 0 0 0 ENERGY: 205250 239.1294 726.2745 285.9388 37.8831 -22752.6728 1625.8831 5.1102 0.0000 4302.1052 -15530.3484 310.0935 -15511.5042 -15513.7988 315.8094 PRESSURE: 205300 0 0 0 0 0 0 0 0 0 GPRESSURE: 205300 0 0 0 0 0 0 0 0 0 PRESSAVG: 205300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205300 0 0 0 0 0 0 0 0 0 ENERGY: 205300 244.8951 700.9125 295.4580 37.8333 -22768.5830 1602.8628 2.2286 0.0000 4351.1998 -15533.1928 313.6322 -15515.0449 -15514.5038 313.6952 PRESSURE: 205350 0 0 0 0 0 0 0 0 0 GPRESSURE: 205350 0 0 0 0 0 0 0 0 0 PRESSAVG: 205350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205350 0 0 0 0 0 0 0 0 0 ENERGY: 205350 227.3173 684.1973 295.6246 38.8507 -22749.1736 1595.0034 6.5744 0.0000 4368.6368 -15532.9693 314.8891 -15514.9183 -15514.0552 314.3623 PRESSURE: 205400 0 0 0 0 0 0 0 0 0 GPRESSURE: 205400 0 0 0 0 0 0 0 0 0 PRESSAVG: 205400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205400 0 0 0 0 0 0 0 0 0 ENERGY: 205400 230.1768 695.6464 284.0240 44.8329 -22637.2836 1546.0313 5.2985 0.0000 4298.4191 -15532.8547 309.8278 -15514.8805 -15513.6571 312.6524 PRESSURE: 205450 0 0 0 0 0 0 0 0 0 GPRESSURE: 205450 0 0 0 0 0 0 0 0 0 PRESSAVG: 205450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205450 0 0 0 0 0 0 0 0 0 ENERGY: 205450 222.8451 700.1987 290.7807 43.4853 -22723.1535 1636.7190 1.9614 0.0000 4295.1366 -15532.0267 309.5912 -15513.6950 -15514.1802 312.9714 PRESSURE: 205500 0 0 0 0 0 0 0 0 0 GPRESSURE: 205500 0 0 0 0 0 0 0 0 0 PRESSAVG: 205500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205500 0 0 0 0 0 0 0 0 0 TIMING: 205500 CPU: 29186.3, 0.142062/step Wall: 29217.6, 0.142047/step, 11.6203 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 205500 233.8704 705.4165 305.5672 35.3822 -22765.8896 1605.9753 1.7759 0.0000 4346.5195 -15531.3825 313.2949 -15513.0969 -15513.6057 313.4817 PRESSURE: 205550 0 0 0 0 0 0 0 0 0 GPRESSURE: 205550 0 0 0 0 0 0 0 0 0 PRESSAVG: 205550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205550 0 0 0 0 0 0 0 0 0 ENERGY: 205550 230.2223 726.3542 305.5498 34.6692 -22726.9294 1545.7138 1.9168 0.0000 4350.7772 -15531.7260 313.6018 -15513.2620 -15514.1882 312.7590 PRESSURE: 205600 0 0 0 0 0 0 0 0 0 GPRESSURE: 205600 0 0 0 0 0 0 0 0 0 PRESSAVG: 205600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205600 0 0 0 0 0 0 0 0 0 ENERGY: 205600 247.3412 721.5780 282.6207 48.2251 -22717.0774 1593.0576 1.4158 0.0000 4291.9197 -15530.9192 309.3593 -15512.3549 -15513.7402 312.1472 PRESSURE: 205650 0 0 0 0 0 0 0 0 0 GPRESSURE: 205650 0 0 0 0 0 0 0 0 0 PRESSAVG: 205650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205650 0 0 0 0 0 0 0 0 0 ENERGY: 205650 221.5014 702.6673 284.6419 35.9453 -22591.6368 1462.4234 2.5877 0.0000 4350.3806 -15531.4892 313.5732 -15513.0720 -15514.2987 313.3237 PRESSURE: 205700 0 0 0 0 0 0 0 0 0 GPRESSURE: 205700 0 0 0 0 0 0 0 0 0 PRESSAVG: 205700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205700 0 0 0 0 0 0 0 0 0 ENERGY: 205700 221.0766 708.9713 291.6938 37.0373 -22857.0966 1649.2265 2.6344 0.0000 4413.5284 -15532.9284 318.1248 -15514.9047 -15514.3461 313.6983 PRESSURE: 205750 0 0 0 0 0 0 0 0 0 GPRESSURE: 205750 0 0 0 0 0 0 0 0 0 PRESSAVG: 205750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205750 0 0 0 0 0 0 0 0 0 ENERGY: 205750 243.0255 696.4868 300.5272 38.7232 -22683.3506 1538.0880 6.5698 0.0000 4326.5890 -15533.3412 311.8583 -15515.5112 -15514.1353 312.7213 PRESSURE: 205800 0 0 0 0 0 0 0 0 0 GPRESSURE: 205800 0 0 0 0 0 0 0 0 0 PRESSAVG: 205800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205800 0 0 0 0 0 0 0 0 0 ENERGY: 205800 225.4155 700.8975 319.3769 38.3739 -22749.3363 1575.6254 7.6562 0.0000 4349.9711 -15532.0199 313.5437 -15513.9429 -15513.8447 311.7081 PRESSURE: 205850 0 0 0 0 0 0 0 0 0 GPRESSURE: 205850 0 0 0 0 0 0 0 0 0 PRESSAVG: 205850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205850 0 0 0 0 0 0 0 0 0 ENERGY: 205850 212.2835 738.3019 303.3214 36.3501 -22741.4468 1610.1636 3.6236 0.0000 4305.7771 -15531.6256 310.3582 -15513.3723 -15513.5213 314.3430 PRESSURE: 205900 0 0 0 0 0 0 0 0 0 GPRESSURE: 205900 0 0 0 0 0 0 0 0 0 PRESSAVG: 205900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205900 0 0 0 0 0 0 0 0 0 ENERGY: 205900 231.9801 714.1521 330.8696 50.4957 -22734.5338 1580.1306 12.6803 0.0000 4282.7154 -15531.5101 308.6959 -15513.0894 -15514.0432 311.6148 PRESSURE: 205950 0 0 0 0 0 0 0 0 0 GPRESSURE: 205950 0 0 0 0 0 0 0 0 0 PRESSAVG: 205950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205950 0 0 0 0 0 0 0 0 0 ENERGY: 205950 233.3439 707.0987 312.8704 42.9343 -22806.5962 1569.9892 7.2367 0.0000 4400.0535 -15533.0695 317.1536 -15515.1624 -15513.8356 313.3378 PRESSURE: 206000 0 0 0 0 0 0 0 0 0 GPRESSURE: 206000 0 0 0 0 0 0 0 0 0 PRESSAVG: 206000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206000 0 0 0 0 0 0 0 0 0 TIMING: 206000 CPU: 29257.3, 0.14193/step Wall: 29288.5, 0.14191/step, 11.5893 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 206000 214.6989 725.0385 306.5297 42.7226 -22765.7279 1615.7265 4.1610 0.0000 4325.0866 -15531.7640 311.7500 -15513.3719 -15513.8370 314.5702 PRESSURE: 206050 0 0 0 0 0 0 0 0 0 GPRESSURE: 206050 0 0 0 0 0 0 0 0 0 PRESSAVG: 206050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206050 0 0 0 0 0 0 0 0 0 ENERGY: 206050 234.3806 726.8209 307.5019 35.6666 -22820.4309 1656.0466 2.2392 0.0000 4326.2479 -15531.5271 311.8337 -15513.0616 -15513.5808 312.6654 PRESSURE: 206100 0 0 0 0 0 0 0 0 0 GPRESSURE: 206100 0 0 0 0 0 0 0 0 0 PRESSAVG: 206100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206100 0 0 0 0 0 0 0 0 0 ENERGY: 206100 229.8811 682.1103 299.9767 36.4322 -22876.3999 1696.5257 4.4133 0.0000 4393.5369 -15533.5239 316.6839 -15515.6478 -15514.0918 314.7282 PRESSURE: 206150 0 0 0 0 0 0 0 0 0 GPRESSURE: 206150 0 0 0 0 0 0 0 0 0 PRESSAVG: 206150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206150 0 0 0 0 0 0 0 0 0 ENERGY: 206150 240.9617 705.4104 288.4432 35.1609 -22784.7741 1573.8290 3.4302 0.0000 4405.0075 -15532.5312 317.5106 -15514.2932 -15514.4473 314.9634 PRESSURE: 206200 0 0 0 0 0 0 0 0 0 GPRESSURE: 206200 0 0 0 0 0 0 0 0 0 PRESSAVG: 206200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206200 0 0 0 0 0 0 0 0 0 ENERGY: 206200 233.3875 715.9316 288.4878 44.9694 -22786.2259 1585.3778 2.1702 0.0000 4383.2942 -15532.6073 315.9456 -15514.0430 -15514.2970 314.8523 PRESSURE: 206250 0 0 0 0 0 0 0 0 0 GPRESSURE: 206250 0 0 0 0 0 0 0 0 0 PRESSAVG: 206250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206250 0 0 0 0 0 0 0 0 0 ENERGY: 206250 247.7127 723.1595 309.1724 48.9448 -22908.4243 1666.2221 4.8984 0.0000 4377.0106 -15531.3037 315.4927 -15512.5635 -15513.8719 314.3094 PRESSURE: 206300 0 0 0 0 0 0 0 0 0 GPRESSURE: 206300 0 0 0 0 0 0 0 0 0 PRESSAVG: 206300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206300 0 0 0 0 0 0 0 0 0 ENERGY: 206300 210.7165 719.8406 312.7913 45.1863 -22832.1115 1617.0051 6.4793 0.0000 4387.2359 -15532.8566 316.2297 -15514.5400 -15513.9623 314.9237 PRESSURE: 206350 0 0 0 0 0 0 0 0 0 GPRESSURE: 206350 0 0 0 0 0 0 0 0 0 PRESSAVG: 206350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206350 0 0 0 0 0 0 0 0 0 ENERGY: 206350 236.0252 708.2557 308.8542 38.9453 -22630.4281 1466.5437 6.0431 0.0000 4334.6006 -15531.1603 312.4358 -15512.6585 -15513.4096 313.4387 PRESSURE: 206400 0 0 0 0 0 0 0 0 0 GPRESSURE: 206400 0 0 0 0 0 0 0 0 0 PRESSAVG: 206400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206400 0 0 0 0 0 0 0 0 0 ENERGY: 206400 247.8541 665.0749 297.6625 44.1089 -22733.7163 1539.9491 2.4598 0.0000 4404.8982 -15531.7087 317.5028 -15513.1427 -15514.2071 315.2206 PRESSURE: 206450 0 0 0 0 0 0 0 0 0 GPRESSURE: 206450 0 0 0 0 0 0 0 0 0 PRESSAVG: 206450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206450 0 0 0 0 0 0 0 0 0 ENERGY: 206450 223.6114 703.1523 302.4928 46.6533 -22874.5254 1637.8488 4.3806 0.0000 4422.2596 -15534.1267 318.7542 -15516.2299 -15514.1545 315.9938 PRESSURE: 206500 0 0 0 0 0 0 0 0 0 GPRESSURE: 206500 0 0 0 0 0 0 0 0 0 PRESSAVG: 206500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206500 0 0 0 0 0 0 0 0 0 TIMING: 206500 CPU: 29328.4, 0.142218/step Wall: 29359.9, 0.142851/step, 11.6463 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 206500 238.9181 717.4166 318.1098 48.8228 -22764.7920 1589.8137 5.3669 0.0000 4316.1088 -15530.2353 311.1029 -15510.9911 -15513.9337 316.2362 PRESSURE: 206550 0 0 0 0 0 0 0 0 0 GPRESSURE: 206550 0 0 0 0 0 0 0 0 0 PRESSAVG: 206550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206550 0 0 0 0 0 0 0 0 0 ENERGY: 206550 253.4115 702.8608 301.1495 44.2156 -22800.1186 1572.6115 3.5366 0.0000 4389.3850 -15532.9480 316.3846 -15514.6422 -15514.1534 315.3837 PRESSURE: 206600 0 0 0 0 0 0 0 0 0 GPRESSURE: 206600 0 0 0 0 0 0 0 0 0 PRESSAVG: 206600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206600 0 0 0 0 0 0 0 0 0 ENERGY: 206600 220.0421 696.4266 313.0164 46.0088 -22644.9355 1490.3994 8.8412 0.0000 4335.8532 -15534.3477 312.5260 -15516.6133 -15513.9275 312.5884 PRESSURE: 206650 0 0 0 0 0 0 0 0 0 GPRESSURE: 206650 0 0 0 0 0 0 0 0 0 PRESSAVG: 206650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206650 0 0 0 0 0 0 0 0 0 ENERGY: 206650 245.0692 710.9570 314.5301 43.3318 -22809.1923 1580.6274 5.3800 0.0000 4377.0902 -15532.2065 315.4984 -15513.8899 -15514.0219 312.0185 PRESSURE: 206700 0 0 0 0 0 0 0 0 0 GPRESSURE: 206700 0 0 0 0 0 0 0 0 0 PRESSAVG: 206700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206700 0 0 0 0 0 0 0 0 0 ENERGY: 206700 253.9124 717.8235 309.0596 47.7926 -22711.1108 1545.7200 6.0183 0.0000 4300.6476 -15530.1368 309.9884 -15511.1551 -15513.8248 313.7399 PRESSURE: 206750 0 0 0 0 0 0 0 0 0 GPRESSURE: 206750 0 0 0 0 0 0 0 0 0 PRESSAVG: 206750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206750 0 0 0 0 0 0 0 0 0 ENERGY: 206750 249.6038 719.3786 310.8396 52.8337 -22779.9181 1650.5846 2.6523 0.0000 4262.4267 -15531.5988 307.2335 -15512.8419 -15514.0745 311.0928 PRESSURE: 206800 0 0 0 0 0 0 0 0 0 GPRESSURE: 206800 0 0 0 0 0 0 0 0 0 PRESSAVG: 206800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206800 0 0 0 0 0 0 0 0 0 ENERGY: 206800 246.8906 712.9966 289.9446 41.1417 -22751.9676 1560.3078 3.4225 0.0000 4365.0738 -15532.1901 314.6323 -15513.6024 -15513.8306 313.7624 PRESSURE: 206850 0 0 0 0 0 0 0 0 0 GPRESSURE: 206850 0 0 0 0 0 0 0 0 0 PRESSAVG: 206850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206850 0 0 0 0 0 0 0 0 0 ENERGY: 206850 241.6366 719.9049 318.4110 44.5340 -22928.2647 1673.4371 4.8155 0.0000 4393.3583 -15532.1673 316.6710 -15513.8689 -15513.4869 316.0556 PRESSURE: 206900 0 0 0 0 0 0 0 0 0 GPRESSURE: 206900 0 0 0 0 0 0 0 0 0 PRESSAVG: 206900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206900 0 0 0 0 0 0 0 0 0 ENERGY: 206900 236.7212 748.8106 299.5053 44.1846 -22669.6603 1563.5963 3.3786 0.0000 4243.8045 -15529.6592 305.8912 -15510.7822 -15513.3639 315.3530 PRESSURE: 206950 0 0 0 0 0 0 0 0 0 GPRESSURE: 206950 0 0 0 0 0 0 0 0 0 PRESSAVG: 206950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206950 0 0 0 0 0 0 0 0 0 ENERGY: 206950 241.1222 737.1728 287.3945 35.1927 -22727.6751 1514.2101 1.8616 0.0000 4379.4604 -15531.2607 315.6692 -15512.6896 -15514.3142 312.3353 PRESSURE: 207000 0 0 0 0 0 0 0 0 0 GPRESSURE: 207000 0 0 0 0 0 0 0 0 0 PRESSAVG: 207000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207000 0 0 0 0 0 0 0 0 0 TIMING: 207000 CPU: 29399.8, 0.142918/step Wall: 29431.4, 0.142897/step, 11.6303 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 207000 258.6293 680.7962 296.5367 44.6779 -22874.9305 1670.1125 1.6983 0.0000 4390.1618 -15532.3178 316.4406 -15513.8256 -15514.4193 315.6476 PRESSURE: 207050 0 0 0 0 0 0 0 0 0 GPRESSURE: 207050 0 0 0 0 0 0 0 0 0 PRESSAVG: 207050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207050 0 0 0 0 0 0 0 0 0 ENERGY: 207050 248.1176 676.7311 297.6250 45.5302 -22754.5467 1562.4549 0.8259 0.0000 4390.1004 -15533.1615 316.4362 -15515.0154 -15513.7228 314.9839 PRESSURE: 207100 0 0 0 0 0 0 0 0 0 GPRESSURE: 207100 0 0 0 0 0 0 0 0 0 PRESSAVG: 207100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207100 0 0 0 0 0 0 0 0 0 ENERGY: 207100 226.4009 722.2955 300.6000 45.7682 -22754.5737 1563.4111 2.7696 0.0000 4360.4408 -15532.8876 314.2983 -15514.9580 -15513.7570 314.7068 PRESSURE: 207150 0 0 0 0 0 0 0 0 0 GPRESSURE: 207150 0 0 0 0 0 0 0 0 0 PRESSAVG: 207150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207150 0 0 0 0 0 0 0 0 0 ENERGY: 207150 236.0427 688.3062 304.7633 32.8922 -22828.9958 1621.2026 6.0915 0.0000 4406.5481 -15533.1493 317.6217 -15515.1797 -15514.1326 314.6823 PRESSURE: 207200 0 0 0 0 0 0 0 0 0 GPRESSURE: 207200 0 0 0 0 0 0 0 0 0 PRESSAVG: 207200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207200 0 0 0 0 0 0 0 0 0 ENERGY: 207200 244.3141 694.8258 305.5983 42.9787 -22691.6639 1578.9959 5.2898 0.0000 4287.7967 -15531.8647 309.0622 -15513.3468 -15513.8264 313.4100 PRESSURE: 207250 0 0 0 0 0 0 0 0 0 GPRESSURE: 207250 0 0 0 0 0 0 0 0 0 PRESSAVG: 207250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207250 0 0 0 0 0 0 0 0 0 ENERGY: 207250 249.3309 726.5303 290.3411 39.1301 -22801.3058 1523.2791 10.6863 0.0000 4429.3531 -15532.6551 319.2655 -15514.3177 -15513.9674 312.0776 PRESSURE: 207300 0 0 0 0 0 0 0 0 0 GPRESSURE: 207300 0 0 0 0 0 0 0 0 0 PRESSAVG: 207300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207300 0 0 0 0 0 0 0 0 0 ENERGY: 207300 245.2244 693.6561 291.3895 40.3450 -22738.2919 1550.3019 4.0568 0.0000 4380.9053 -15532.4128 315.7734 -15513.9587 -15513.9862 313.9094 PRESSURE: 207350 0 0 0 0 0 0 0 0 0 GPRESSURE: 207350 0 0 0 0 0 0 0 0 0 PRESSAVG: 207350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207350 0 0 0 0 0 0 0 0 0 ENERGY: 207350 243.2952 714.0274 301.6044 45.7450 -22737.7921 1582.4627 7.8405 0.0000 4310.1589 -15532.6581 310.6740 -15514.1411 -15513.9957 312.4731 PRESSURE: 207400 0 0 0 0 0 0 0 0 0 GPRESSURE: 207400 0 0 0 0 0 0 0 0 0 PRESSAVG: 207400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207400 0 0 0 0 0 0 0 0 0 ENERGY: 207400 259.0046 716.6808 292.8988 41.0229 -22811.4097 1618.6073 8.0765 0.0000 4342.7654 -15532.3535 313.0243 -15513.9040 -15513.6632 312.5254 PRESSURE: 207450 0 0 0 0 0 0 0 0 0 GPRESSURE: 207450 0 0 0 0 0 0 0 0 0 PRESSAVG: 207450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207450 0 0 0 0 0 0 0 0 0 ENERGY: 207450 266.4303 701.9769 303.3020 37.0153 -22812.9074 1636.8113 2.9809 0.0000 4333.5812 -15530.8095 312.3623 -15511.9713 -15513.6691 314.7531 PRESSURE: 207500 0 0 0 0 0 0 0 0 0 GPRESSURE: 207500 0 0 0 0 0 0 0 0 0 PRESSAVG: 207500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207500 0 0 0 0 0 0 0 0 0 TIMING: 207500 CPU: 29471.2, 0.142642/step Wall: 29502.7, 0.142622/step, 11.588 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 207500 250.7437 697.6502 310.0026 39.3615 -22684.5701 1494.5618 3.2297 0.0000 4355.3794 -15533.6412 313.9335 -15515.5994 -15513.6412 316.4970 PRESSURE: 207550 0 0 0 0 0 0 0 0 0 GPRESSURE: 207550 0 0 0 0 0 0 0 0 0 PRESSAVG: 207550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207550 0 0 0 0 0 0 0 0 0 ENERGY: 207550 247.8830 737.3189 310.4728 45.0396 -22814.6276 1539.3816 4.1778 0.0000 4396.4951 -15533.8587 316.8971 -15515.7323 -15514.2769 312.8817 PRESSURE: 207600 0 0 0 0 0 0 0 0 0 GPRESSURE: 207600 0 0 0 0 0 0 0 0 0 PRESSAVG: 207600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207600 0 0 0 0 0 0 0 0 0 ENERGY: 207600 236.5101 707.0605 314.3097 45.2857 -22918.9827 1719.4508 1.7220 0.0000 4361.4425 -15533.2013 314.3705 -15514.5883 -15514.1748 314.1954 PRESSURE: 207650 0 0 0 0 0 0 0 0 0 GPRESSURE: 207650 0 0 0 0 0 0 0 0 0 PRESSAVG: 207650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207650 0 0 0 0 0 0 0 0 0 ENERGY: 207650 229.3824 714.0385 308.9800 44.2829 -22866.9268 1662.4800 3.9737 0.0000 4371.0636 -15532.7257 315.0640 -15514.3166 -15513.7152 314.6683 PRESSURE: 207700 0 0 0 0 0 0 0 0 0 GPRESSURE: 207700 0 0 0 0 0 0 0 0 0 PRESSAVG: 207700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207700 0 0 0 0 0 0 0 0 0 ENERGY: 207700 243.7671 690.3919 317.7911 43.9206 -22888.7448 1686.7859 3.7973 0.0000 4369.4983 -15532.7927 314.9512 -15514.4881 -15513.7616 313.9817 PRESSURE: 207750 0 0 0 0 0 0 0 0 0 GPRESSURE: 207750 0 0 0 0 0 0 0 0 0 PRESSAVG: 207750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207750 0 0 0 0 0 0 0 0 0 ENERGY: 207750 223.8279 705.0601 320.9474 45.8565 -22834.1410 1650.1881 4.5240 0.0000 4350.8457 -15532.8912 313.6067 -15514.5749 -15513.7509 313.2833 PRESSURE: 207800 0 0 0 0 0 0 0 0 0 GPRESSURE: 207800 0 0 0 0 0 0 0 0 0 PRESSAVG: 207800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207800 0 0 0 0 0 0 0 0 0 ENERGY: 207800 246.8112 701.3271 305.6130 40.4120 -22746.4169 1552.9875 2.4077 0.0000 4364.0597 -15532.7986 314.5592 -15514.6167 -15513.9573 314.8516 PRESSURE: 207850 0 0 0 0 0 0 0 0 0 GPRESSURE: 207850 0 0 0 0 0 0 0 0 0 PRESSAVG: 207850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207850 0 0 0 0 0 0 0 0 0 ENERGY: 207850 249.3966 748.7707 300.3685 39.6221 -22759.0229 1591.4664 4.2072 0.0000 4293.6263 -15531.5651 309.4824 -15512.8901 -15514.1362 311.9775 PRESSURE: 207900 0 0 0 0 0 0 0 0 0 GPRESSURE: 207900 0 0 0 0 0 0 0 0 0 PRESSAVG: 207900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207900 0 0 0 0 0 0 0 0 0 ENERGY: 207900 230.9789 698.4661 307.1744 34.9713 -22808.4033 1579.6033 5.5194 0.0000 4418.2588 -15533.4311 318.4658 -15515.1937 -15514.2555 315.5277 PRESSURE: 207950 0 0 0 0 0 0 0 0 0 GPRESSURE: 207950 0 0 0 0 0 0 0 0 0 PRESSAVG: 207950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207950 0 0 0 0 0 0 0 0 0 ENERGY: 207950 227.5389 715.4137 305.5218 41.0709 -22959.3722 1719.7897 3.2965 0.0000 4415.1631 -15531.5777 318.2427 -15512.8144 -15513.5476 315.0857 PRESSURE: 208000 0 0 0 0 0 0 0 0 0 GPRESSURE: 208000 0 0 0 0 0 0 0 0 0 PRESSAVG: 208000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208000 0 0 0 0 0 0 0 0 0 TIMING: 208000 CPU: 29542.1, 0.141858/step Wall: 29573.6, 0.141839/step, 11.5047 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 208000 252.5290 727.2456 298.6891 38.1040 -22875.1320 1669.3192 3.9922 0.0000 4354.0192 -15531.2335 313.8354 -15512.1808 -15513.9283 316.1954 PRESSURE: 208050 0 0 0 0 0 0 0 0 0 GPRESSURE: 208050 0 0 0 0 0 0 0 0 0 PRESSAVG: 208050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208050 0 0 0 0 0 0 0 0 0 ENERGY: 208050 242.4121 708.7046 305.2769 35.8476 -22961.8925 1762.1983 2.7155 0.0000 4371.5557 -15533.1818 315.0995 -15514.7105 -15513.7424 315.3294 PRESSURE: 208100 0 0 0 0 0 0 0 0 0 GPRESSURE: 208100 0 0 0 0 0 0 0 0 0 PRESSAVG: 208100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208100 0 0 0 0 0 0 0 0 0 ENERGY: 208100 232.4873 707.4776 296.5631 42.9516 -22874.3463 1670.5937 3.3339 0.0000 4387.7736 -15533.1655 316.2684 -15514.7316 -15514.1422 313.8092 PRESSURE: 208150 0 0 0 0 0 0 0 0 0 GPRESSURE: 208150 0 0 0 0 0 0 0 0 0 PRESSAVG: 208150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208150 0 0 0 0 0 0 0 0 0 ENERGY: 208150 249.6898 715.3257 300.3322 42.7735 -22660.1707 1515.5987 5.0333 0.0000 4300.8274 -15530.5902 310.0014 -15511.6606 -15513.4572 314.1699 PRESSURE: 208200 0 0 0 0 0 0 0 0 0 GPRESSURE: 208200 0 0 0 0 0 0 0 0 0 PRESSAVG: 208200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208200 0 0 0 0 0 0 0 0 0 ENERGY: 208200 247.9971 692.1177 307.9065 45.0612 -22846.5950 1611.9185 8.7061 0.0000 4399.3265 -15533.5614 317.1012 -15515.5571 -15514.0892 312.8583 PRESSURE: 208250 0 0 0 0 0 0 0 0 0 GPRESSURE: 208250 0 0 0 0 0 0 0 0 0 PRESSAVG: 208250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208250 0 0 0 0 0 0 0 0 0 ENERGY: 208250 233.5084 727.8829 295.2637 38.7708 -22758.5003 1608.7230 4.2309 0.0000 4317.2444 -15532.8761 311.1847 -15514.4882 -15514.2040 311.4414 PRESSURE: 208300 0 0 0 0 0 0 0 0 0 GPRESSURE: 208300 0 0 0 0 0 0 0 0 0 PRESSAVG: 208300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208300 0 0 0 0 0 0 0 0 0 ENERGY: 208300 236.1499 712.0114 292.1357 43.4926 -22806.8859 1596.4110 3.8121 0.0000 4389.9713 -15532.9019 316.4268 -15514.7074 -15513.8485 312.9638 PRESSURE: 208350 0 0 0 0 0 0 0 0 0 GPRESSURE: 208350 0 0 0 0 0 0 0 0 0 PRESSAVG: 208350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208350 0 0 0 0 0 0 0 0 0 ENERGY: 208350 210.6219 732.4350 315.1689 41.5089 -22826.2045 1663.0570 3.2371 0.0000 4329.0154 -15531.1604 312.0332 -15512.4164 -15513.9953 314.3138 PRESSURE: 208400 0 0 0 0 0 0 0 0 0 GPRESSURE: 208400 0 0 0 0 0 0 0 0 0 PRESSAVG: 208400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208400 0 0 0 0 0 0 0 0 0 ENERGY: 208400 229.2247 750.2232 299.2821 41.8941 -22984.8148 1709.3826 2.5878 0.0000 4419.5560 -15532.6643 318.5593 -15514.1290 -15514.2430 314.3631 PRESSURE: 208450 0 0 0 0 0 0 0 0 0 GPRESSURE: 208450 0 0 0 0 0 0 0 0 0 PRESSAVG: 208450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208450 0 0 0 0 0 0 0 0 0 ENERGY: 208450 238.6925 716.8606 302.4858 38.1425 -22932.1484 1737.5251 1.3499 0.0000 4363.7092 -15533.3828 314.5339 -15515.1461 -15514.1219 315.1915 PRESSURE: 208500 0 0 0 0 0 0 0 0 0 GPRESSURE: 208500 0 0 0 0 0 0 0 0 0 PRESSAVG: 208500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208500 0 0 0 0 0 0 0 0 0 TIMING: 208500 CPU: 29612.9, 0.141606/step Wall: 29644.7, 0.142248/step, 11.5182 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 208500 226.3890 709.7160 305.6599 37.3809 -22679.2080 1486.3405 4.7677 0.0000 4375.8891 -15533.0650 315.4118 -15515.0806 -15513.7889 312.8672 PRESSURE: 208550 0 0 0 0 0 0 0 0 0 GPRESSURE: 208550 0 0 0 0 0 0 0 0 0 PRESSAVG: 208550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208550 0 0 0 0 0 0 0 0 0 ENERGY: 208550 234.8261 705.2075 303.5590 45.2110 -22707.3950 1524.4715 4.4698 0.0000 4357.9731 -15531.6771 314.1204 -15513.3842 -15514.1311 310.0494 PRESSURE: 208600 0 0 0 0 0 0 0 0 0 GPRESSURE: 208600 0 0 0 0 0 0 0 0 0 PRESSAVG: 208600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208600 0 0 0 0 0 0 0 0 0 ENERGY: 208600 245.0725 733.7743 299.4721 40.3753 -22850.5885 1663.1805 8.1444 0.0000 4329.6865 -15530.8829 312.0816 -15512.2426 -15513.7820 312.8517 PRESSURE: 208650 0 0 0 0 0 0 0 0 0 GPRESSURE: 208650 0 0 0 0 0 0 0 0 0 PRESSAVG: 208650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208650 0 0 0 0 0 0 0 0 0 ENERGY: 208650 221.1559 702.7684 293.5629 39.8663 -22827.3855 1668.3471 4.8680 0.0000 4365.4297 -15531.3872 314.6579 -15512.7020 -15514.1037 316.0433 PRESSURE: 208700 0 0 0 0 0 0 0 0 0 GPRESSURE: 208700 0 0 0 0 0 0 0 0 0 PRESSAVG: 208700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208700 0 0 0 0 0 0 0 0 0 ENERGY: 208700 235.1191 731.3734 299.8204 46.4486 -22783.8283 1571.1813 4.7457 0.0000 4363.1328 -15532.0069 314.4923 -15513.6002 -15514.1468 314.9081 PRESSURE: 208750 0 0 0 0 0 0 0 0 0 GPRESSURE: 208750 0 0 0 0 0 0 0 0 0 PRESSAVG: 208750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208750 0 0 0 0 0 0 0 0 0 ENERGY: 208750 215.6263 747.3781 298.1789 39.3642 -22831.7865 1626.7614 4.2408 0.0000 4369.1915 -15531.0452 314.9291 -15512.5140 -15513.7947 315.6627 PRESSURE: 208800 0 0 0 0 0 0 0 0 0 GPRESSURE: 208800 0 0 0 0 0 0 0 0 0 PRESSAVG: 208800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208800 0 0 0 0 0 0 0 0 0 ENERGY: 208800 216.1313 672.8650 282.7060 36.2665 -22654.1550 1505.5889 2.9012 0.0000 4403.5909 -15534.1052 317.4085 -15516.9601 -15513.7848 315.8318 PRESSURE: 208850 0 0 0 0 0 0 0 0 0 GPRESSURE: 208850 0 0 0 0 0 0 0 0 0 PRESSAVG: 208850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208850 0 0 0 0 0 0 0 0 0 ENERGY: 208850 221.2252 722.0341 301.7331 50.7336 -22714.5526 1502.3792 4.3435 0.0000 4380.7643 -15531.3394 315.7632 -15513.1371 -15513.9815 312.0778 PRESSURE: 208900 0 0 0 0 0 0 0 0 0 GPRESSURE: 208900 0 0 0 0 0 0 0 0 0 PRESSAVG: 208900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208900 0 0 0 0 0 0 0 0 0 ENERGY: 208900 216.5431 719.3045 292.4831 45.6355 -22772.9497 1605.3959 1.2226 0.0000 4360.4022 -15531.9628 314.2955 -15513.7734 -15513.9544 316.4153 PRESSURE: 208950 0 0 0 0 0 0 0 0 0 GPRESSURE: 208950 0 0 0 0 0 0 0 0 0 PRESSAVG: 208950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208950 0 0 0 0 0 0 0 0 0 ENERGY: 208950 250.5604 690.1989 309.5320 43.6828 -22792.5021 1535.5064 4.1364 0.0000 4426.0915 -15532.7937 319.0304 -15514.5743 -15514.3121 315.9665 PRESSURE: 209000 0 0 0 0 0 0 0 0 0 GPRESSURE: 209000 0 0 0 0 0 0 0 0 0 PRESSAVG: 209000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209000 0 0 0 0 0 0 0 0 0 TIMING: 209000 CPU: 29684, 0.142246/step Wall: 29715.9, 0.142225/step, 11.4965 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 209000 231.7612 711.5609 292.5561 36.0743 -22754.7757 1582.9611 7.3245 0.0000 4359.7423 -15532.7953 314.2480 -15514.4052 -15514.2274 315.8575 PRESSURE: 209050 0 0 0 0 0 0 0 0 0 GPRESSURE: 209050 0 0 0 0 0 0 0 0 0 PRESSAVG: 209050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209050 0 0 0 0 0 0 0 0 0 ENERGY: 209050 225.9030 716.2220 283.7448 46.3716 -22822.2945 1684.2778 3.4551 0.0000 4331.0856 -15531.2346 312.1824 -15512.2920 -15513.8113 314.1348 PRESSURE: 209100 0 0 0 0 0 0 0 0 0 GPRESSURE: 209100 0 0 0 0 0 0 0 0 0 PRESSAVG: 209100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209100 0 0 0 0 0 0 0 0 0 ENERGY: 209100 215.5244 711.0461 299.2331 40.8055 -22718.7445 1590.5323 3.4328 0.0000 4325.2246 -15532.9456 311.7599 -15514.6132 -15513.7977 312.8441 PRESSURE: 209150 0 0 0 0 0 0 0 0 0 GPRESSURE: 209150 0 0 0 0 0 0 0 0 0 PRESSAVG: 209150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209150 0 0 0 0 0 0 0 0 0 ENERGY: 209150 236.5753 704.7601 285.4685 34.7847 -22765.4614 1588.9151 3.4342 0.0000 4379.6881 -15531.8355 315.6856 -15513.0368 -15513.8631 315.6706 PRESSURE: 209200 0 0 0 0 0 0 0 0 0 GPRESSURE: 209200 0 0 0 0 0 0 0 0 0 PRESSAVG: 209200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209200 0 0 0 0 0 0 0 0 0 ENERGY: 209200 249.5339 684.7325 289.4287 39.4175 -22753.2737 1590.3267 1.9314 0.0000 4364.7051 -15533.1978 314.6057 -15514.9755 -15513.3300 314.8641 PRESSURE: 209250 0 0 0 0 0 0 0 0 0 GPRESSURE: 209250 0 0 0 0 0 0 0 0 0 PRESSAVG: 209250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209250 0 0 0 0 0 0 0 0 0 ENERGY: 209250 213.4919 717.2264 296.4685 37.8782 -22747.4087 1584.2484 3.1207 0.0000 4362.3276 -15532.6470 314.4343 -15514.1663 -15513.6497 313.1172 PRESSURE: 209300 0 0 0 0 0 0 0 0 0 GPRESSURE: 209300 0 0 0 0 0 0 0 0 0 PRESSAVG: 209300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209300 0 0 0 0 0 0 0 0 0 ENERGY: 209300 234.3605 746.6826 308.7076 45.5481 -22806.5691 1561.6373 3.9500 0.0000 4372.7620 -15532.9212 315.1864 -15514.5555 -15513.7622 312.9235 PRESSURE: 209350 0 0 0 0 0 0 0 0 0 GPRESSURE: 209350 0 0 0 0 0 0 0 0 0 PRESSAVG: 209350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209350 0 0 0 0 0 0 0 0 0 ENERGY: 209350 220.4821 687.0946 298.3770 37.6667 -22673.1308 1554.1316 1.0685 0.0000 4341.2772 -15533.0331 312.9170 -15515.0076 -15513.4411 314.9173 PRESSURE: 209400 0 0 0 0 0 0 0 0 0 GPRESSURE: 209400 0 0 0 0 0 0 0 0 0 PRESSAVG: 209400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209400 0 0 0 0 0 0 0 0 0 ENERGY: 209400 247.0158 713.2352 304.9491 39.0277 -22824.1351 1660.0744 1.3498 0.0000 4326.9677 -15531.5154 311.8856 -15512.6577 -15514.0281 312.5468 PRESSURE: 209450 0 0 0 0 0 0 0 0 0 GPRESSURE: 209450 0 0 0 0 0 0 0 0 0 PRESSAVG: 209450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209450 0 0 0 0 0 0 0 0 0 ENERGY: 209450 240.6815 703.1385 302.9680 47.1030 -22690.9407 1526.4316 1.6230 0.0000 4336.6778 -15532.3174 312.5855 -15513.9716 -15513.1067 313.3286 PRESSURE: 209500 0 0 0 0 0 0 0 0 0 GPRESSURE: 209500 0 0 0 0 0 0 0 0 0 PRESSAVG: 209500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209500 0 0 0 0 0 0 0 0 0 TIMING: 209500 CPU: 29755.4, 0.14285/step Wall: 29787.3, 0.142852/step, 11.5274 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 209500 261.8993 676.0644 292.3992 46.0161 -22691.1140 1475.1174 6.5065 0.0000 4399.3924 -15533.7188 317.1059 -15515.5029 -15513.8293 314.5669 PRESSURE: 209550 0 0 0 0 0 0 0 0 0 GPRESSURE: 209550 0 0 0 0 0 0 0 0 0 PRESSAVG: 209550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209550 0 0 0 0 0 0 0 0 0 ENERGY: 209550 215.1040 732.1440 297.3987 50.6385 -22840.5730 1645.3768 4.2454 0.0000 4364.2457 -15531.4199 314.5726 -15512.6695 -15513.2311 314.9345 PRESSURE: 209600 0 0 0 0 0 0 0 0 0 GPRESSURE: 209600 0 0 0 0 0 0 0 0 0 PRESSAVG: 209600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209600 0 0 0 0 0 0 0 0 0 ENERGY: 209600 244.3657 691.5048 310.4477 42.4842 -22690.5321 1540.1952 3.1806 0.0000 4324.6154 -15533.7386 311.7160 -15515.6602 -15513.9647 315.4650 PRESSURE: 209650 0 0 0 0 0 0 0 0 0 GPRESSURE: 209650 0 0 0 0 0 0 0 0 0 PRESSAVG: 209650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209650 0 0 0 0 0 0 0 0 0 ENERGY: 209650 223.3644 703.3272 293.7347 46.3339 -22793.0184 1592.1218 2.6243 0.0000 4398.2552 -15533.2569 317.0239 -15514.9138 -15513.9656 312.2144 PRESSURE: 209700 0 0 0 0 0 0 0 0 0 GPRESSURE: 209700 0 0 0 0 0 0 0 0 0 PRESSAVG: 209700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209700 0 0 0 0 0 0 0 0 0 ENERGY: 209700 252.0970 760.3953 293.3653 38.8519 -22634.2760 1431.7366 3.2696 0.0000 4323.0876 -15531.4728 311.6059 -15512.8067 -15513.6709 311.3941 PRESSURE: 209750 0 0 0 0 0 0 0 0 0 GPRESSURE: 209750 0 0 0 0 0 0 0 0 0 PRESSAVG: 209750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209750 0 0 0 0 0 0 0 0 0 ENERGY: 209750 240.5665 735.1600 301.9380 38.0885 -22697.1699 1515.4148 3.0079 0.0000 4330.6044 -15532.3899 312.1477 -15513.9385 -15513.8384 311.1640 PRESSURE: 209800 0 0 0 0 0 0 0 0 0 GPRESSURE: 209800 0 0 0 0 0 0 0 0 0 PRESSAVG: 209800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209800 0 0 0 0 0 0 0 0 0 ENERGY: 209800 250.4711 727.6819 299.3548 49.6702 -22782.8529 1617.7515 3.8062 0.0000 4303.7240 -15530.3932 310.2102 -15511.2078 -15513.8331 315.8815 PRESSURE: 209850 0 0 0 0 0 0 0 0 0 GPRESSURE: 209850 0 0 0 0 0 0 0 0 0 PRESSAVG: 209850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209850 0 0 0 0 0 0 0 0 0 ENERGY: 209850 236.7239 714.8645 301.3993 45.4343 -22792.1873 1591.6704 6.9621 0.0000 4362.7031 -15532.4297 314.4614 -15513.6615 -15514.2149 315.3987 PRESSURE: 209900 0 0 0 0 0 0 0 0 0 GPRESSURE: 209900 0 0 0 0 0 0 0 0 0 PRESSAVG: 209900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209900 0 0 0 0 0 0 0 0 0 ENERGY: 209900 237.0709 708.9555 291.4299 38.1948 -22847.5231 1640.7637 0.9608 0.0000 4396.9688 -15533.1788 316.9312 -15514.7138 -15514.0786 312.3850 PRESSURE: 209950 0 0 0 0 0 0 0 0 0 GPRESSURE: 209950 0 0 0 0 0 0 0 0 0 PRESSAVG: 209950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209950 0 0 0 0 0 0 0 0 0 ENERGY: 209950 215.6696 741.1332 292.3568 41.9175 -22727.8207 1588.4193 1.9320 0.0000 4316.1321 -15530.2603 311.1046 -15510.9195 -15513.6282 314.6427 PRESSURE: 210000 0 0 0 0 0 0 0 0 0 GPRESSURE: 210000 0 0 0 0 0 0 0 0 0 PRESSAVG: 210000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210000 0 0 0 0 0 0 0 0 0 TIMING: 210000 CPU: 29826.4, 0.141894/step Wall: 29858.2, 0.141874/step, 11.4287 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 210000 244.4960 742.2769 301.4930 35.1986 -22752.3629 1446.6525 4.1908 0.0000 4445.7666 -15532.2885 320.4485 -15513.3080 -15514.4749 314.2394 PRESSURE: 210050 0 0 0 0 0 0 0 0 0 GPRESSURE: 210050 0 0 0 0 0 0 0 0 0 PRESSAVG: 210050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210050 0 0 0 0 0 0 0 0 0 ENERGY: 210050 244.9650 732.1642 294.7163 41.8408 -22887.5388 1630.6714 3.2472 0.0000 4406.8732 -15533.0607 317.6451 -15514.3899 -15514.0069 316.6331 PRESSURE: 210100 0 0 0 0 0 0 0 0 0 GPRESSURE: 210100 0 0 0 0 0 0 0 0 0 PRESSAVG: 210100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210100 0 0 0 0 0 0 0 0 0 ENERGY: 210100 246.9608 712.7613 296.4962 34.8935 -22890.1795 1671.4822 1.2404 0.0000 4394.4149 -15531.9303 316.7471 -15512.9505 -15513.3918 315.9095 PRESSURE: 210150 0 0 0 0 0 0 0 0 0 GPRESSURE: 210150 0 0 0 0 0 0 0 0 0 PRESSAVG: 210150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210150 0 0 0 0 0 0 0 0 0 ENERGY: 210150 230.1623 723.6065 304.1804 36.9986 -22758.1384 1590.9774 4.9227 0.0000 4336.3489 -15530.9415 312.5618 -15511.7130 -15513.5539 316.4632 PRESSURE: 210200 0 0 0 0 0 0 0 0 0 GPRESSURE: 210200 0 0 0 0 0 0 0 0 0 PRESSAVG: 210200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210200 0 0 0 0 0 0 0 0 0 ENERGY: 210200 223.5303 675.0132 306.0519 36.9795 -22843.0197 1616.2731 4.9159 0.0000 4445.7958 -15534.4601 320.4507 -15516.3848 -15513.9001 316.0925 PRESSURE: 210250 0 0 0 0 0 0 0 0 0 GPRESSURE: 210250 0 0 0 0 0 0 0 0 0 PRESSAVG: 210250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210250 0 0 0 0 0 0 0 0 0 ENERGY: 210250 267.9037 712.3960 293.4040 42.3837 -22794.1104 1594.1824 5.1777 0.0000 4348.2081 -15530.4547 313.4166 -15510.9407 -15513.9092 315.8672 PRESSURE: 210300 0 0 0 0 0 0 0 0 0 GPRESSURE: 210300 0 0 0 0 0 0 0 0 0 PRESSAVG: 210300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210300 0 0 0 0 0 0 0 0 0 ENERGY: 210300 248.1155 736.7919 297.1550 31.5105 -22891.4594 1622.0852 3.6845 0.0000 4419.5558 -15532.5611 318.5593 -15513.6612 -15513.8958 318.0036 PRESSURE: 210350 0 0 0 0 0 0 0 0 0 GPRESSURE: 210350 0 0 0 0 0 0 0 0 0 PRESSAVG: 210350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210350 0 0 0 0 0 0 0 0 0 ENERGY: 210350 230.6646 726.3534 300.1472 38.0578 -22745.4475 1576.7182 4.0920 0.0000 4337.2776 -15532.1366 312.6287 -15513.0733 -15514.1098 314.6405 PRESSURE: 210400 0 0 0 0 0 0 0 0 0 GPRESSURE: 210400 0 0 0 0 0 0 0 0 0 PRESSAVG: 210400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210400 0 0 0 0 0 0 0 0 0 ENERGY: 210400 230.4014 708.7694 303.4971 33.9897 -22804.9574 1588.4516 2.9494 0.0000 4404.9255 -15531.9733 317.5047 -15512.6450 -15513.9892 315.5741 PRESSURE: 210450 0 0 0 0 0 0 0 0 0 GPRESSURE: 210450 0 0 0 0 0 0 0 0 0 PRESSAVG: 210450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210450 0 0 0 0 0 0 0 0 0 ENERGY: 210450 241.1003 713.0207 282.6845 39.8933 -22719.2866 1519.4087 5.0897 0.0000 4384.1253 -15533.9640 316.0055 -15515.5503 -15513.7800 315.5088 PRESSURE: 210500 0 0 0 0 0 0 0 0 0 GPRESSURE: 210500 0 0 0 0 0 0 0 0 0 PRESSAVG: 210500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210500 0 0 0 0 0 0 0 0 0 TIMING: 210500 CPU: 29897.9, 0.143074/step Wall: 29930.1, 0.143721/step, 11.5575 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 210500 230.3927 713.2498 303.8382 38.3326 -22787.0794 1599.4475 3.6004 0.0000 4365.4560 -15532.7622 314.6598 -15513.7580 -15514.3065 314.5977 PRESSURE: 210550 0 0 0 0 0 0 0 0 0 GPRESSURE: 210550 0 0 0 0 0 0 0 0 0 PRESSAVG: 210550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210550 0 0 0 0 0 0 0 0 0 ENERGY: 210550 246.2004 695.3849 301.1975 41.8966 -22765.8178 1606.3689 3.5460 0.0000 4337.4797 -15533.7437 312.6433 -15515.0478 -15513.9092 313.5554 PRESSURE: 210600 0 0 0 0 0 0 0 0 0 GPRESSURE: 210600 0 0 0 0 0 0 0 0 0 PRESSAVG: 210600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210600 0 0 0 0 0 0 0 0 0 ENERGY: 210600 226.9867 708.0288 292.7931 46.3651 -22753.3310 1548.3727 6.6565 0.0000 4391.6663 -15532.4618 316.5490 -15513.4139 -15513.5877 312.0461 PRESSURE: 210650 0 0 0 0 0 0 0 0 0 GPRESSURE: 210650 0 0 0 0 0 0 0 0 0 PRESSAVG: 210650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210650 0 0 0 0 0 0 0 0 0 ENERGY: 210650 217.4994 722.2251 300.4920 45.0503 -22765.0819 1623.7808 5.4873 0.0000 4318.7714 -15531.7755 311.2948 -15512.9766 -15513.3605 311.6693 PRESSURE: 210700 0 0 0 0 0 0 0 0 0 GPRESSURE: 210700 0 0 0 0 0 0 0 0 0 PRESSAVG: 210700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210700 0 0 0 0 0 0 0 0 0 ENERGY: 210700 244.5202 664.4161 300.1744 47.5740 -22818.7378 1685.4803 4.4943 0.0000 4337.6844 -15534.3942 312.6580 -15516.2492 -15514.4016 312.9254 PRESSURE: 210750 0 0 0 0 0 0 0 0 0 GPRESSURE: 210750 0 0 0 0 0 0 0 0 0 PRESSAVG: 210750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210750 0 0 0 0 0 0 0 0 0 ENERGY: 210750 230.1764 707.4684 298.4818 52.6038 -22835.8990 1640.9708 3.7352 0.0000 4369.7656 -15532.6970 314.9704 -15514.0095 -15513.6317 314.3140 PRESSURE: 210800 0 0 0 0 0 0 0 0 0 GPRESSURE: 210800 0 0 0 0 0 0 0 0 0 PRESSAVG: 210800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210800 0 0 0 0 0 0 0 0 0 ENERGY: 210800 217.9990 727.8505 292.7680 37.7847 -22766.6716 1569.5036 3.2748 0.0000 4384.9229 -15532.5680 316.0630 -15513.9566 -15513.6832 314.2504 PRESSURE: 210850 0 0 0 0 0 0 0 0 0 GPRESSURE: 210850 0 0 0 0 0 0 0 0 0 PRESSAVG: 210850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210850 0 0 0 0 0 0 0 0 0 ENERGY: 210850 249.1995 697.6746 299.0731 38.7187 -22856.5538 1616.1664 3.5429 0.0000 4418.7049 -15533.4737 318.4980 -15515.1671 -15513.6125 317.4105 PRESSURE: 210900 0 0 0 0 0 0 0 0 0 GPRESSURE: 210900 0 0 0 0 0 0 0 0 0 PRESSAVG: 210900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210900 0 0 0 0 0 0 0 0 0 ENERGY: 210900 258.8738 704.5401 308.0044 39.8771 -22795.9208 1586.5213 5.4422 0.0000 4359.3088 -15533.3531 314.2167 -15514.8999 -15514.0141 312.8697 PRESSURE: 210950 0 0 0 0 0 0 0 0 0 GPRESSURE: 210950 0 0 0 0 0 0 0 0 0 PRESSAVG: 210950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210950 0 0 0 0 0 0 0 0 0 ENERGY: 210950 266.6326 720.0890 312.7275 37.8284 -22835.7016 1609.0771 3.9987 0.0000 4353.3632 -15531.9851 313.7882 -15513.0236 -15513.5624 313.4151 PRESSURE: 211000 0 0 0 0 0 0 0 0 0 GPRESSURE: 211000 0 0 0 0 0 0 0 0 0 PRESSAVG: 211000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211000 0 0 0 0 0 0 0 0 0 TIMING: 211000 CPU: 29968.9, 0.141956/step Wall: 30001, 0.141938/step, 11.3944 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 211000 242.2535 728.8644 297.8526 46.6845 -22879.3471 1581.0520 1.7379 0.0000 4447.0519 -15533.8504 320.5412 -15515.3632 -15514.2428 315.0586 PRESSURE: 211050 0 0 0 0 0 0 0 0 0 GPRESSURE: 211050 0 0 0 0 0 0 0 0 0 PRESSAVG: 211050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211050 0 0 0 0 0 0 0 0 0 ENERGY: 211050 246.1215 724.0441 301.4001 44.0985 -22787.4017 1648.8610 1.4236 0.0000 4289.4132 -15532.0397 309.1787 -15513.1150 -15514.0043 314.9336 PRESSURE: 211100 0 0 0 0 0 0 0 0 0 GPRESSURE: 211100 0 0 0 0 0 0 0 0 0 PRESSAVG: 211100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211100 0 0 0 0 0 0 0 0 0 ENERGY: 211100 230.8737 712.5285 310.2806 44.2203 -22747.8227 1534.8347 7.2076 0.0000 4374.3128 -15533.5645 315.2982 -15515.0604 -15513.7864 313.0231 PRESSURE: 211150 0 0 0 0 0 0 0 0 0 GPRESSURE: 211150 0 0 0 0 0 0 0 0 0 PRESSAVG: 211150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211150 0 0 0 0 0 0 0 0 0 ENERGY: 211150 242.3044 710.7234 302.4245 42.1133 -22694.5875 1476.8875 4.3949 0.0000 4383.3444 -15532.3951 315.9492 -15513.5112 -15513.8419 313.4219 PRESSURE: 211200 0 0 0 0 0 0 0 0 0 GPRESSURE: 211200 0 0 0 0 0 0 0 0 0 PRESSAVG: 211200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211200 0 0 0 0 0 0 0 0 0 ENERGY: 211200 244.1127 727.5324 299.9220 51.1088 -22842.4895 1609.7169 5.3667 0.0000 4372.4316 -15532.2984 315.1626 -15513.5265 -15513.6956 313.8409 PRESSURE: 211250 0 0 0 0 0 0 0 0 0 GPRESSURE: 211250 0 0 0 0 0 0 0 0 0 PRESSAVG: 211250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211250 0 0 0 0 0 0 0 0 0 ENERGY: 211250 229.4139 755.6396 316.4214 46.0977 -22819.1955 1616.7926 4.9142 0.0000 4319.6675 -15530.2486 311.3594 -15510.9093 -15513.5832 315.1449 PRESSURE: 211300 0 0 0 0 0 0 0 0 0 GPRESSURE: 211300 0 0 0 0 0 0 0 0 0 PRESSAVG: 211300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211300 0 0 0 0 0 0 0 0 0 ENERGY: 211300 240.9096 725.9924 302.3313 40.5224 -22833.7523 1604.8588 2.6654 0.0000 4384.0308 -15532.4416 315.9987 -15513.7054 -15513.8559 315.2085 PRESSURE: 211350 0 0 0 0 0 0 0 0 0 GPRESSURE: 211350 0 0 0 0 0 0 0 0 0 PRESSAVG: 211350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211350 0 0 0 0 0 0 0 0 0 ENERGY: 211350 246.7280 735.6244 292.0846 36.9413 -22859.8250 1594.6664 5.4324 0.0000 4414.7436 -15533.6044 318.2124 -15515.3714 -15513.7664 315.8965 PRESSURE: 211400 0 0 0 0 0 0 0 0 0 GPRESSURE: 211400 0 0 0 0 0 0 0 0 0 PRESSAVG: 211400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211400 0 0 0 0 0 0 0 0 0 ENERGY: 211400 262.3308 693.5728 302.1655 35.9384 -22865.5466 1677.3510 2.9337 0.0000 4359.2574 -15531.9970 314.2130 -15513.2471 -15513.8002 314.9772 PRESSURE: 211450 0 0 0 0 0 0 0 0 0 GPRESSURE: 211450 0 0 0 0 0 0 0 0 0 PRESSAVG: 211450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211450 0 0 0 0 0 0 0 0 0 ENERGY: 211450 218.2529 730.9198 314.0596 42.4031 -22720.4352 1534.0816 3.5909 0.0000 4344.7585 -15532.3689 313.1679 -15513.9832 -15513.7269 311.1125 PRESSURE: 211500 0 0 0 0 0 0 0 0 0 GPRESSURE: 211500 0 0 0 0 0 0 0 0 0 PRESSAVG: 211500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211500 0 0 0 0 0 0 0 0 0 TIMING: 211500 CPU: 30039.9, 0.141956/step Wall: 30072, 0.141954/step, 11.376 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 211500 236.5750 730.1858 305.6041 41.8514 -22814.2522 1623.9069 3.6784 0.0000 4340.7145 -15531.7360 312.8764 -15512.9227 -15513.9979 312.5277 PRESSURE: 211550 0 0 0 0 0 0 0 0 0 GPRESSURE: 211550 0 0 0 0 0 0 0 0 0 PRESSAVG: 211550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211550 0 0 0 0 0 0 0 0 0 ENERGY: 211550 259.4770 680.7067 303.0677 42.6990 -22823.9341 1620.0339 3.2425 0.0000 4382.2722 -15532.4351 315.8719 -15513.8216 -15513.9198 314.4094 PRESSURE: 211600 0 0 0 0 0 0 0 0 0 GPRESSURE: 211600 0 0 0 0 0 0 0 0 0 PRESSAVG: 211600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211600 0 0 0 0 0 0 0 0 0 ENERGY: 211600 254.8051 720.2104 318.3873 42.5704 -22908.1665 1675.9777 5.9793 0.0000 4356.2797 -15533.9566 313.9984 -15515.6880 -15514.2189 314.4940 PRESSURE: 211650 0 0 0 0 0 0 0 0 0 GPRESSURE: 211650 0 0 0 0 0 0 0 0 0 PRESSAVG: 211650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211650 0 0 0 0 0 0 0 0 0 ENERGY: 211650 235.0689 730.2497 314.2482 42.1924 -22795.2679 1620.1205 7.4604 0.0000 4314.6647 -15531.2632 310.9988 -15512.0344 -15514.1211 312.9102 PRESSURE: 211700 0 0 0 0 0 0 0 0 0 GPRESSURE: 211700 0 0 0 0 0 0 0 0 0 PRESSAVG: 211700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211700 0 0 0 0 0 0 0 0 0 ENERGY: 211700 237.8900 738.2402 287.8533 39.3890 -22858.7783 1665.2641 6.1275 0.0000 4353.2511 -15530.7631 313.7801 -15511.4221 -15514.0248 313.7681 PRESSURE: 211750 0 0 0 0 0 0 0 0 0 GPRESSURE: 211750 0 0 0 0 0 0 0 0 0 PRESSAVG: 211750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211750 0 0 0 0 0 0 0 0 0 ENERGY: 211750 252.1380 730.3605 299.3259 42.8849 -22754.5576 1494.3987 7.1423 0.0000 4395.7058 -15532.6016 316.8402 -15513.9778 -15513.7495 316.0367 PRESSURE: 211800 0 0 0 0 0 0 0 0 0 GPRESSURE: 211800 0 0 0 0 0 0 0 0 0 PRESSAVG: 211800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211800 0 0 0 0 0 0 0 0 0 ENERGY: 211800 227.1558 706.4703 305.0189 43.4121 -22830.0434 1606.6847 2.4926 0.0000 4405.6742 -15533.1348 317.5587 -15514.5296 -15514.3010 315.8360 PRESSURE: 211850 0 0 0 0 0 0 0 0 0 GPRESSURE: 211850 0 0 0 0 0 0 0 0 0 PRESSAVG: 211850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211850 0 0 0 0 0 0 0 0 0 ENERGY: 211850 251.9522 692.7641 302.7347 34.0085 -22818.2755 1659.0086 5.4248 0.0000 4339.2799 -15533.1025 312.7730 -15514.4208 -15513.8128 316.9069 PRESSURE: 211900 0 0 0 0 0 0 0 0 0 GPRESSURE: 211900 0 0 0 0 0 0 0 0 0 PRESSAVG: 211900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211900 0 0 0 0 0 0 0 0 0 ENERGY: 211900 237.1851 702.9242 302.0078 41.1944 -22851.1865 1670.2938 6.7098 0.0000 4357.6638 -15533.2074 314.0981 -15514.3776 -15513.8722 314.6104 PRESSURE: 211950 0 0 0 0 0 0 0 0 0 GPRESSURE: 211950 0 0 0 0 0 0 0 0 0 PRESSAVG: 211950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211950 0 0 0 0 0 0 0 0 0 ENERGY: 211950 249.7537 730.6633 310.0700 49.2435 -22789.5857 1540.7438 4.1263 0.0000 4374.5051 -15530.4799 315.3121 -15511.1805 -15513.2108 315.4064 PRESSURE: 212000 0 0 0 0 0 0 0 0 0 GPRESSURE: 212000 0 0 0 0 0 0 0 0 0 PRESSAVG: 212000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212000 0 0 0 0 0 0 0 0 0 TIMING: 212000 CPU: 30110.9, 0.14213/step Wall: 30143.1, 0.142111/step, 11.3689 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 212000 253.9648 700.7246 306.8125 40.9040 -22811.8566 1627.3905 4.4662 0.0000 4343.9002 -15533.6939 313.1061 -15515.4460 -15513.6277 314.2251 PRESSURE: 212050 0 0 0 0 0 0 0 0 0 GPRESSURE: 212050 0 0 0 0 0 0 0 0 0 PRESSAVG: 212050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212050 0 0 0 0 0 0 0 0 0 ENERGY: 212050 266.2690 719.2679 299.1063 35.0787 -22784.4940 1597.7566 9.9781 0.0000 4324.6547 -15532.3827 311.7189 -15513.4728 -15513.8587 313.9999 PRESSURE: 212100 0 0 0 0 0 0 0 0 0 GPRESSURE: 212100 0 0 0 0 0 0 0 0 0 PRESSAVG: 212100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212100 0 0 0 0 0 0 0 0 0 ENERGY: 212100 234.4725 731.9727 290.1594 47.2865 -22799.7990 1594.9585 2.5392 0.0000 4366.7323 -15531.6780 314.7518 -15512.4592 -15514.0676 313.3557 PRESSURE: 212150 0 0 0 0 0 0 0 0 0 GPRESSURE: 212150 0 0 0 0 0 0 0 0 0 PRESSAVG: 212150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212150 0 0 0 0 0 0 0 0 0 ENERGY: 212150 248.4646 713.7367 310.0282 53.2537 -22871.4392 1613.2751 3.6398 0.0000 4395.3230 -15533.7182 316.8126 -15515.0052 -15514.3885 314.8018 PRESSURE: 212200 0 0 0 0 0 0 0 0 0 GPRESSURE: 212200 0 0 0 0 0 0 0 0 0 PRESSAVG: 212200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212200 0 0 0 0 0 0 0 0 0 ENERGY: 212200 254.1866 717.6743 293.9336 35.4082 -22952.0893 1685.5506 2.8211 0.0000 4430.6387 -15531.8762 319.3581 -15512.5957 -15513.8210 316.2767 PRESSURE: 212250 0 0 0 0 0 0 0 0 0 GPRESSURE: 212250 0 0 0 0 0 0 0 0 0 PRESSAVG: 212250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212250 0 0 0 0 0 0 0 0 0 ENERGY: 212250 243.7071 728.8651 307.1936 45.2407 -22692.4188 1526.3352 4.1847 0.0000 4304.9234 -15531.9689 310.2966 -15513.1918 -15513.7052 314.9763 PRESSURE: 212300 0 0 0 0 0 0 0 0 0 GPRESSURE: 212300 0 0 0 0 0 0 0 0 0 PRESSAVG: 212300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212300 0 0 0 0 0 0 0 0 0 ENERGY: 212300 220.9703 710.5180 302.1999 41.9137 -22789.9226 1618.6954 3.1988 0.0000 4359.0103 -15533.4163 314.1952 -15514.9939 -15514.2474 313.9213 PRESSURE: 212350 0 0 0 0 0 0 0 0 0 GPRESSURE: 212350 0 0 0 0 0 0 0 0 0 PRESSAVG: 212350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212350 0 0 0 0 0 0 0 0 0 ENERGY: 212350 241.6722 738.2639 305.5537 38.2988 -22761.9286 1570.1259 7.0329 0.0000 4331.0707 -15529.9104 312.1813 -15510.6627 -15513.0789 311.0505 PRESSURE: 212400 0 0 0 0 0 0 0 0 0 GPRESSURE: 212400 0 0 0 0 0 0 0 0 0 PRESSAVG: 212400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212400 0 0 0 0 0 0 0 0 0 ENERGY: 212400 204.6863 755.8127 309.6105 43.1169 -22776.7616 1585.4596 3.3574 0.0000 4343.6053 -15531.1128 313.0848 -15512.0056 -15513.8835 314.7178 PRESSURE: 212450 0 0 0 0 0 0 0 0 0 GPRESSURE: 212450 0 0 0 0 0 0 0 0 0 PRESSAVG: 212450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212450 0 0 0 0 0 0 0 0 0 ENERGY: 212450 233.6684 699.7025 305.2036 33.8993 -22882.4964 1638.4808 3.7185 0.0000 4435.3949 -15532.4284 319.7010 -15513.7038 -15514.0369 316.8675 PRESSURE: 212500 0 0 0 0 0 0 0 0 0 GPRESSURE: 212500 0 0 0 0 0 0 0 0 0 PRESSAVG: 212500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212500 0 0 0 0 0 0 0 0 0 TIMING: 212500 CPU: 30182.3, 0.142686/step Wall: 30214.8, 0.143358/step, 11.4487 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 212500 236.2189 719.9817 285.0881 39.6842 -22866.9847 1666.4743 4.3068 0.0000 4382.7174 -15532.5132 315.9040 -15513.6118 -15514.4182 318.2284 PRESSURE: 212550 0 0 0 0 0 0 0 0 0 GPRESSURE: 212550 0 0 0 0 0 0 0 0 0 PRESSAVG: 212550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212550 0 0 0 0 0 0 0 0 0 ENERGY: 212550 234.0811 714.6747 300.0853 47.7856 -22810.9465 1649.7515 2.7926 0.0000 4329.7454 -15532.0305 312.0858 -15513.2397 -15513.8303 315.7557 PRESSURE: 212600 0 0 0 0 0 0 0 0 0 GPRESSURE: 212600 0 0 0 0 0 0 0 0 0 PRESSAVG: 212600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212600 0 0 0 0 0 0 0 0 0 ENERGY: 212600 251.8991 690.2623 310.8742 44.3328 -22916.1170 1688.9901 2.5631 0.0000 4394.2537 -15532.9416 316.7355 -15514.3473 -15513.9844 315.9931 PRESSURE: 212650 0 0 0 0 0 0 0 0 0 GPRESSURE: 212650 0 0 0 0 0 0 0 0 0 PRESSAVG: 212650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212650 0 0 0 0 0 0 0 0 0 ENERGY: 212650 260.8404 699.1892 293.1976 42.3899 -22746.4584 1538.8140 4.9097 0.0000 4373.7926 -15533.3248 315.2607 -15515.2680 -15513.7386 316.7105 PRESSURE: 212700 0 0 0 0 0 0 0 0 0 GPRESSURE: 212700 0 0 0 0 0 0 0 0 0 PRESSAVG: 212700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212700 0 0 0 0 0 0 0 0 0 ENERGY: 212700 244.9554 740.9550 303.4442 43.6963 -22784.7799 1526.9527 4.1408 0.0000 4387.9469 -15532.6886 316.2809 -15514.3100 -15514.2666 314.1267 PRESSURE: 212750 0 0 0 0 0 0 0 0 0 GPRESSURE: 212750 0 0 0 0 0 0 0 0 0 PRESSAVG: 212750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212750 0 0 0 0 0 0 0 0 0 ENERGY: 212750 250.2943 704.5007 301.8784 35.4024 -22817.7236 1613.0628 3.4243 0.0000 4376.6613 -15532.4993 315.4675 -15513.8569 -15513.9633 313.7375 PRESSURE: 212800 0 0 0 0 0 0 0 0 0 GPRESSURE: 212800 0 0 0 0 0 0 0 0 0 PRESSAVG: 212800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212800 0 0 0 0 0 0 0 0 0 ENERGY: 212800 263.0757 706.3662 286.8372 46.7705 -22896.1579 1709.8047 7.1795 0.0000 4343.8056 -15532.3185 313.0993 -15513.5468 -15514.4475 315.6229 PRESSURE: 212850 0 0 0 0 0 0 0 0 0 GPRESSURE: 212850 0 0 0 0 0 0 0 0 0 PRESSAVG: 212850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212850 0 0 0 0 0 0 0 0 0 ENERGY: 212850 228.3023 722.8603 300.4732 38.9189 -22668.3446 1513.8062 3.1589 0.0000 4329.0430 -15531.7818 312.0352 -15512.9703 -15513.9498 314.9906 PRESSURE: 212900 0 0 0 0 0 0 0 0 0 GPRESSURE: 212900 0 0 0 0 0 0 0 0 0 PRESSAVG: 212900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212900 0 0 0 0 0 0 0 0 0 ENERGY: 212900 247.1165 712.7340 293.5664 38.3920 -22865.8477 1663.4005 3.1246 0.0000 4374.0960 -15533.4176 315.2826 -15515.0353 -15514.1995 311.8879 PRESSURE: 212950 0 0 0 0 0 0 0 0 0 GPRESSURE: 212950 0 0 0 0 0 0 0 0 0 PRESSAVG: 212950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212950 0 0 0 0 0 0 0 0 0 ENERGY: 212950 229.0384 724.7547 288.0070 38.5671 -22731.2047 1543.3539 5.5255 0.0000 4369.4670 -15532.4910 314.9489 -15513.6439 -15514.5127 313.3576 PRESSURE: 213000 0 0 0 0 0 0 0 0 0 GPRESSURE: 213000 0 0 0 0 0 0 0 0 0 PRESSAVG: 213000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213000 0 0 0 0 0 0 0 0 0 TIMING: 213000 CPU: 30253.1, 0.141622/step Wall: 30285.6, 0.141601/step, 11.2887 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 213000 238.4906 704.2781 299.1028 40.5058 -22788.1659 1636.3344 4.3180 0.0000 4331.1425 -15533.9936 312.1865 -15515.3771 -15514.5653 313.1974 PRESSURE: 213050 0 0 0 0 0 0 0 0 0 GPRESSURE: 213050 0 0 0 0 0 0 0 0 0 PRESSAVG: 213050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213050 0 0 0 0 0 0 0 0 0 ENERGY: 213050 230.9327 701.6185 305.3508 49.3675 -22849.8479 1645.8134 5.1365 0.0000 4378.7401 -15532.8884 315.6173 -15514.2693 -15513.9123 314.7466 PRESSURE: 213100 0 0 0 0 0 0 0 0 0 GPRESSURE: 213100 0 0 0 0 0 0 0 0 0 PRESSAVG: 213100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213100 0 0 0 0 0 0 0 0 0 ENERGY: 213100 223.5769 705.1642 300.1862 39.8304 -22779.7486 1628.0698 5.9960 0.0000 4344.6869 -15532.2383 313.1628 -15513.6191 -15513.4202 317.5100 PRESSURE: 213150 0 0 0 0 0 0 0 0 0 GPRESSURE: 213150 0 0 0 0 0 0 0 0 0 PRESSAVG: 213150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213150 0 0 0 0 0 0 0 0 0 ENERGY: 213150 244.2415 685.0208 308.8944 46.2426 -22829.8369 1545.2766 3.2645 0.0000 4463.5006 -15533.3958 321.7268 -15515.2072 -15513.6679 317.7341 PRESSURE: 213200 0 0 0 0 0 0 0 0 0 GPRESSURE: 213200 0 0 0 0 0 0 0 0 0 PRESSAVG: 213200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213200 0 0 0 0 0 0 0 0 0 ENERGY: 213200 240.5930 735.3193 302.3178 38.9014 -22786.0778 1634.7117 2.7119 0.0000 4300.8101 -15530.7126 310.0002 -15511.5639 -15513.5938 315.1926 PRESSURE: 213250 0 0 0 0 0 0 0 0 0 GPRESSURE: 213250 0 0 0 0 0 0 0 0 0 PRESSAVG: 213250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213250 0 0 0 0 0 0 0 0 0 ENERGY: 213250 234.1231 672.8968 300.6220 38.3937 -22750.0090 1560.2462 1.5051 0.0000 4408.0155 -15534.2066 317.7275 -15516.1842 -15514.1943 314.1017 PRESSURE: 213300 0 0 0 0 0 0 0 0 0 GPRESSURE: 213300 0 0 0 0 0 0 0 0 0 PRESSAVG: 213300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213300 0 0 0 0 0 0 0 0 0 ENERGY: 213300 251.0842 733.0023 298.1434 38.4801 -22768.0946 1593.9515 4.4571 0.0000 4315.7369 -15533.2391 311.0761 -15514.8241 -15514.2936 312.5102 PRESSURE: 213350 0 0 0 0 0 0 0 0 0 GPRESSURE: 213350 0 0 0 0 0 0 0 0 0 PRESSAVG: 213350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213350 0 0 0 0 0 0 0 0 0 ENERGY: 213350 222.8800 715.0221 288.2195 39.7923 -22775.2833 1584.2542 3.1047 0.0000 4387.6678 -15534.3427 316.2608 -15516.0512 -15513.9603 314.2758 PRESSURE: 213400 0 0 0 0 0 0 0 0 0 GPRESSURE: 213400 0 0 0 0 0 0 0 0 0 PRESSAVG: 213400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213400 0 0 0 0 0 0 0 0 0 ENERGY: 213400 252.0978 709.1355 317.4400 38.3237 -22735.7031 1534.6820 2.9883 0.0000 4349.5802 -15531.4557 313.5155 -15512.2450 -15513.8249 316.7542 PRESSURE: 213450 0 0 0 0 0 0 0 0 0 GPRESSURE: 213450 0 0 0 0 0 0 0 0 0 PRESSAVG: 213450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213450 0 0 0 0 0 0 0 0 0 ENERGY: 213450 242.2060 702.7671 300.0890 43.0772 -22816.0611 1636.4310 3.2392 0.0000 4354.4779 -15533.7738 313.8685 -15515.0990 -15514.1562 314.6727 PRESSURE: 213500 0 0 0 0 0 0 0 0 0 GPRESSURE: 213500 0 0 0 0 0 0 0 0 0 PRESSAVG: 213500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213500 0 0 0 0 0 0 0 0 0 TIMING: 213500 CPU: 30324, 0.141902/step Wall: 30356.5, 0.141882/step, 11.2915 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 213500 258.8903 723.4062 307.6763 42.7330 -22856.0838 1625.0688 2.8025 0.0000 4363.3815 -15532.1252 314.5103 -15513.0697 -15513.9693 315.2009 PRESSURE: 213550 0 0 0 0 0 0 0 0 0 GPRESSURE: 213550 0 0 0 0 0 0 0 0 0 PRESSAVG: 213550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213550 0 0 0 0 0 0 0 0 0 ENERGY: 213550 225.8360 717.8400 296.5394 34.8186 -22866.7328 1671.8276 2.0754 0.0000 4383.8356 -15533.9601 315.9846 -15515.4980 -15514.0926 313.1573 PRESSURE: 213600 0 0 0 0 0 0 0 0 0 GPRESSURE: 213600 0 0 0 0 0 0 0 0 0 PRESSAVG: 213600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213600 0 0 0 0 0 0 0 0 0 ENERGY: 213600 229.0352 746.7659 302.2144 41.5581 -22781.1147 1546.2449 4.9741 0.0000 4376.4740 -15533.8481 315.4540 -15515.4944 -15514.1548 314.7397 PRESSURE: 213650 0 0 0 0 0 0 0 0 0 GPRESSURE: 213650 0 0 0 0 0 0 0 0 0 PRESSAVG: 213650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213650 0 0 0 0 0 0 0 0 0 ENERGY: 213650 235.8644 735.0566 291.8451 37.2854 -22743.4645 1574.6349 2.7455 0.0000 4333.1450 -15532.8876 312.3308 -15514.0335 -15514.1758 313.2828 PRESSURE: 213700 0 0 0 0 0 0 0 0 0 GPRESSURE: 213700 0 0 0 0 0 0 0 0 0 PRESSAVG: 213700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213700 0 0 0 0 0 0 0 0 0 ENERGY: 213700 239.2683 734.8987 295.1543 44.0719 -22782.5594 1564.6343 0.7488 0.0000 4371.3798 -15532.4034 315.0868 -15513.2997 -15514.0286 314.0970 PRESSURE: 213750 0 0 0 0 0 0 0 0 0 GPRESSURE: 213750 0 0 0 0 0 0 0 0 0 PRESSAVG: 213750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213750 0 0 0 0 0 0 0 0 0 ENERGY: 213750 248.7823 682.6058 299.4322 43.4984 -22800.1442 1591.4651 3.8981 0.0000 4397.0739 -15533.3883 316.9388 -15514.7180 -15514.0357 315.7552 PRESSURE: 213800 0 0 0 0 0 0 0 0 0 GPRESSURE: 213800 0 0 0 0 0 0 0 0 0 PRESSAVG: 213800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213800 0 0 0 0 0 0 0 0 0 ENERGY: 213800 227.4300 714.6611 319.7521 43.0625 -22750.0440 1591.3026 4.7893 0.0000 4317.3655 -15531.6809 311.1935 -15512.6038 -15513.8248 314.4911 PRESSURE: 213850 0 0 0 0 0 0 0 0 0 GPRESSURE: 213850 0 0 0 0 0 0 0 0 0 PRESSAVG: 213850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213850 0 0 0 0 0 0 0 0 0 ENERGY: 213850 240.6523 725.6060 312.2708 43.9415 -22785.4486 1607.0793 4.4523 0.0000 4318.9318 -15532.5147 311.3064 -15513.7528 -15514.0631 313.1620 PRESSURE: 213900 0 0 0 0 0 0 0 0 0 GPRESSURE: 213900 0 0 0 0 0 0 0 0 0 PRESSAVG: 213900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213900 0 0 0 0 0 0 0 0 0 ENERGY: 213900 244.9992 709.5334 332.9035 51.2362 -22865.4588 1627.0918 4.5137 0.0000 4362.4484 -15532.7325 314.4430 -15513.9225 -15514.2754 314.3152 PRESSURE: 213950 0 0 0 0 0 0 0 0 0 GPRESSURE: 213950 0 0 0 0 0 0 0 0 0 PRESSAVG: 213950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213950 0 0 0 0 0 0 0 0 0 ENERGY: 213950 244.0357 709.3525 312.9671 41.7634 -22884.2433 1636.4898 5.9979 0.0000 4398.9112 -15534.7259 317.0712 -15516.6168 -15514.1522 316.8877 PRESSURE: 214000 0 0 0 0 0 0 0 0 0 GPRESSURE: 214000 0 0 0 0 0 0 0 0 0 PRESSAVG: 214000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214000 0 0 0 0 0 0 0 0 0 TIMING: 214000 CPU: 30395, 0.141988/step Wall: 30427.5, 0.141981/step, 11.2796 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 214000 236.9156 721.5327 301.7391 40.4453 -22773.6478 1666.3709 3.1063 0.0000 4271.9007 -15531.6373 307.9164 -15512.6537 -15513.6525 314.7753 PRESSURE: 214050 0 0 0 0 0 0 0 0 0 GPRESSURE: 214050 0 0 0 0 0 0 0 0 0 PRESSAVG: 214050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214050 0 0 0 0 0 0 0 0 0 ENERGY: 214050 220.8582 705.5221 307.6625 51.6084 -22890.0205 1649.0611 7.3937 0.0000 4414.2784 -15533.6361 318.1789 -15515.1720 -15514.4036 316.1469 PRESSURE: 214100 0 0 0 0 0 0 0 0 0 GPRESSURE: 214100 0 0 0 0 0 0 0 0 0 PRESSAVG: 214100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214100 0 0 0 0 0 0 0 0 0 ENERGY: 214100 249.7832 691.3363 306.9025 40.0726 -22937.3036 1715.7643 4.8552 0.0000 4395.9891 -15532.6004 316.8606 -15513.8155 -15513.7526 317.3279 PRESSURE: 214150 0 0 0 0 0 0 0 0 0 GPRESSURE: 214150 0 0 0 0 0 0 0 0 0 PRESSAVG: 214150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214150 0 0 0 0 0 0 0 0 0 ENERGY: 214150 251.2658 705.9206 300.6588 49.4002 -22995.1307 1740.0356 4.5532 0.0000 4409.2166 -15534.0798 317.8140 -15515.6242 -15514.3116 317.0786 PRESSURE: 214200 0 0 0 0 0 0 0 0 0 GPRESSURE: 214200 0 0 0 0 0 0 0 0 0 PRESSAVG: 214200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214200 0 0 0 0 0 0 0 0 0 ENERGY: 214200 246.7415 739.0341 301.2236 38.9253 -22819.5228 1565.1330 5.0686 0.0000 4391.1568 -15532.2400 316.5123 -15513.4279 -15514.0507 316.2283 PRESSURE: 214250 0 0 0 0 0 0 0 0 0 GPRESSURE: 214250 0 0 0 0 0 0 0 0 0 PRESSAVG: 214250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214250 0 0 0 0 0 0 0 0 0 ENERGY: 214250 226.5270 684.1933 309.0706 43.0027 -22774.5629 1626.1864 3.4987 0.0000 4348.1563 -15533.9279 313.4128 -15515.8781 -15513.7372 313.6796 PRESSURE: 214300 0 0 0 0 0 0 0 0 0 GPRESSURE: 214300 0 0 0 0 0 0 0 0 0 PRESSAVG: 214300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214300 0 0 0 0 0 0 0 0 0 ENERGY: 214300 242.4699 712.5532 300.8183 46.1646 -22781.4950 1571.7801 2.6576 0.0000 4373.7669 -15531.2844 315.2588 -15512.3685 -15514.1694 313.9300 PRESSURE: 214350 0 0 0 0 0 0 0 0 0 GPRESSURE: 214350 0 0 0 0 0 0 0 0 0 PRESSAVG: 214350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214350 0 0 0 0 0 0 0 0 0 ENERGY: 214350 259.5550 689.8197 289.6328 36.4289 -22914.0458 1695.4914 3.3430 0.0000 4405.5500 -15534.2250 317.5498 -15516.0816 -15514.3416 314.7654 PRESSURE: 214400 0 0 0 0 0 0 0 0 0 GPRESSURE: 214400 0 0 0 0 0 0 0 0 0 PRESSAVG: 214400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214400 0 0 0 0 0 0 0 0 0 ENERGY: 214400 246.7811 715.6797 306.4828 40.0585 -22934.3032 1692.6476 2.7338 0.0000 4397.0463 -15532.8733 316.9368 -15514.1756 -15514.4036 315.7777 PRESSURE: 214450 0 0 0 0 0 0 0 0 0 GPRESSURE: 214450 0 0 0 0 0 0 0 0 0 PRESSAVG: 214450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214450 0 0 0 0 0 0 0 0 0 ENERGY: 214450 266.2016 696.2714 288.8538 37.9285 -22955.7036 1704.8035 1.9651 0.0000 4426.2790 -15533.4006 319.0439 -15515.0523 -15514.1807 316.9937 PRESSURE: 214500 0 0 0 0 0 0 0 0 0 GPRESSURE: 214500 0 0 0 0 0 0 0 0 0 PRESSAVG: 214500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214500 0 0 0 0 0 0 0 0 0 TIMING: 214500 CPU: 30466.1, 0.142022/step Wall: 30498.8, 0.142668/step, 11.3144 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 214500 254.5113 701.4915 293.5100 46.1131 -22880.7478 1718.1481 3.9923 0.0000 4331.8813 -15531.1001 312.2398 -15512.3070 -15513.3243 316.8805 PRESSURE: 214550 0 0 0 0 0 0 0 0 0 GPRESSURE: 214550 0 0 0 0 0 0 0 0 0 PRESSAVG: 214550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214550 0 0 0 0 0 0 0 0 0 ENERGY: 214550 241.7247 729.9034 305.1747 37.6637 -22850.2730 1606.8940 7.9327 0.0000 4388.2434 -15532.7365 316.3023 -15514.4477 -15514.2691 316.1852 PRESSURE: 214600 0 0 0 0 0 0 0 0 0 GPRESSURE: 214600 0 0 0 0 0 0 0 0 0 PRESSAVG: 214600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214600 0 0 0 0 0 0 0 0 0 ENERGY: 214600 235.6356 721.6986 299.4137 45.5363 -22706.6396 1509.3080 5.6185 0.0000 4356.6361 -15532.7928 314.0241 -15514.3558 -15514.3836 314.1890 PRESSURE: 214650 0 0 0 0 0 0 0 0 0 GPRESSURE: 214650 0 0 0 0 0 0 0 0 0 PRESSAVG: 214650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214650 0 0 0 0 0 0 0 0 0 ENERGY: 214650 244.1223 715.1341 308.7501 49.2952 -22761.1445 1529.2570 7.6185 0.0000 4374.1480 -15532.8193 315.2863 -15514.5765 -15513.8534 312.6144 PRESSURE: 214700 0 0 0 0 0 0 0 0 0 GPRESSURE: 214700 0 0 0 0 0 0 0 0 0 PRESSAVG: 214700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214700 0 0 0 0 0 0 0 0 0 ENERGY: 214700 257.4016 672.9414 294.0891 45.6283 -22874.9633 1638.2339 6.0838 0.0000 4427.4532 -15533.1320 319.1285 -15514.7881 -15513.9726 314.7360 PRESSURE: 214750 0 0 0 0 0 0 0 0 0 GPRESSURE: 214750 0 0 0 0 0 0 0 0 0 PRESSAVG: 214750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214750 0 0 0 0 0 0 0 0 0 ENERGY: 214750 229.3028 721.4536 301.1309 38.6417 -22947.7484 1772.2950 8.0962 0.0000 4345.0757 -15531.7525 313.1908 -15512.8482 -15514.2543 316.4213 PRESSURE: 214800 0 0 0 0 0 0 0 0 0 GPRESSURE: 214800 0 0 0 0 0 0 0 0 0 PRESSAVG: 214800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214800 0 0 0 0 0 0 0 0 0 ENERGY: 214800 243.0829 681.8309 304.8945 44.2503 -22710.1295 1547.4991 2.6724 0.0000 4353.5938 -15532.3056 313.8048 -15513.8845 -15513.4471 315.9460 PRESSURE: 214850 0 0 0 0 0 0 0 0 0 GPRESSURE: 214850 0 0 0 0 0 0 0 0 0 PRESSAVG: 214850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214850 0 0 0 0 0 0 0 0 0 ENERGY: 214850 248.4491 678.5346 304.1972 45.1746 -22703.3084 1580.9537 6.7312 0.0000 4308.2870 -15530.9810 310.5391 -15512.1974 -15513.6573 313.3230 PRESSURE: 214900 0 0 0 0 0 0 0 0 0 GPRESSURE: 214900 0 0 0 0 0 0 0 0 0 PRESSAVG: 214900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214900 0 0 0 0 0 0 0 0 0 ENERGY: 214900 249.4894 710.6117 320.3435 45.0475 -23002.0012 1766.2419 6.0909 0.0000 4373.5878 -15530.5885 315.2459 -15511.4984 -15514.1089 317.1322 PRESSURE: 214950 0 0 0 0 0 0 0 0 0 GPRESSURE: 214950 0 0 0 0 0 0 0 0 0 PRESSAVG: 214950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214950 0 0 0 0 0 0 0 0 0 ENERGY: 214950 239.8170 687.3241 314.4232 41.8171 -22716.3193 1576.8968 2.5938 0.0000 4321.3556 -15532.0917 311.4811 -15513.6786 -15513.5598 317.6366 PRESSURE: 215000 0 0 0 0 0 0 0 0 0 GPRESSURE: 215000 0 0 0 0 0 0 0 0 0 PRESSAVG: 215000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215000 0 0 0 0 0 0 0 0 0 TIMING: 215000 CPU: 30536.9, 0.141616/step Wall: 30569.6, 0.141597/step, 11.2097 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 215000 260.1981 700.3654 316.4783 44.3530 -22863.8646 1628.7715 5.2662 0.0000 4375.2385 -15533.1937 315.3649 -15515.1547 -15513.8373 313.9115 PRESSURE: 215050 0 0 0 0 0 0 0 0 0 GPRESSURE: 215050 0 0 0 0 0 0 0 0 0 PRESSAVG: 215050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215050 0 0 0 0 0 0 0 0 0 ENERGY: 215050 247.4944 708.8045 314.5175 42.9809 -22830.9571 1639.9701 3.9188 0.0000 4340.7901 -15532.4809 312.8819 -15514.1608 -15513.9066 315.4231 PRESSURE: 215100 0 0 0 0 0 0 0 0 0 GPRESSURE: 215100 0 0 0 0 0 0 0 0 0 PRESSAVG: 215100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215100 0 0 0 0 0 0 0 0 0 ENERGY: 215100 235.0649 705.1153 319.7749 41.3794 -22870.6778 1660.6528 3.5791 0.0000 4372.2946 -15532.8166 315.1527 -15514.6668 -15514.0172 314.4694 PRESSURE: 215150 0 0 0 0 0 0 0 0 0 GPRESSURE: 215150 0 0 0 0 0 0 0 0 0 PRESSAVG: 215150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215150 0 0 0 0 0 0 0 0 0 ENERGY: 215150 245.4721 735.2936 289.1881 35.7046 -22882.2284 1564.9725 5.5224 0.0000 4472.2092 -15533.8659 322.3545 -15515.8920 -15514.3025 314.6913 PRESSURE: 215200 0 0 0 0 0 0 0 0 0 GPRESSURE: 215200 0 0 0 0 0 0 0 0 0 PRESSAVG: 215200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215200 0 0 0 0 0 0 0 0 0 ENERGY: 215200 238.4172 759.8691 292.9037 41.6114 -22901.5902 1608.2359 3.0977 0.0000 4426.0708 -15531.3844 319.0289 -15512.5655 -15514.1066 315.5095 PRESSURE: 215250 0 0 0 0 0 0 0 0 0 GPRESSURE: 215250 0 0 0 0 0 0 0 0 0 PRESSAVG: 215250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215250 0 0 0 0 0 0 0 0 0 ENERGY: 215250 222.8598 696.1007 298.7174 45.9287 -22779.1818 1599.3314 2.2494 0.0000 4381.6809 -15532.3136 315.8293 -15513.8184 -15513.7536 318.6180 PRESSURE: 215300 0 0 0 0 0 0 0 0 0 GPRESSURE: 215300 0 0 0 0 0 0 0 0 0 PRESSAVG: 215300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215300 0 0 0 0 0 0 0 0 0 ENERGY: 215300 237.9575 700.9589 302.6357 44.5622 -22610.9728 1500.1422 3.7516 0.0000 4288.6492 -15532.3156 309.1236 -15513.7937 -15513.9836 312.7730 PRESSURE: 215350 0 0 0 0 0 0 0 0 0 GPRESSURE: 215350 0 0 0 0 0 0 0 0 0 PRESSAVG: 215350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215350 0 0 0 0 0 0 0 0 0 ENERGY: 215350 222.7808 696.8206 298.1521 44.9196 -22886.5256 1670.8372 3.2217 0.0000 4416.3324 -15533.4611 318.3269 -15515.1713 -15514.4801 314.3491 PRESSURE: 215400 0 0 0 0 0 0 0 0 0 GPRESSURE: 215400 0 0 0 0 0 0 0 0 0 PRESSAVG: 215400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215400 0 0 0 0 0 0 0 0 0 ENERGY: 215400 240.1342 713.3879 295.8086 33.9803 -22782.0376 1636.7208 1.2564 0.0000 4328.7586 -15531.9910 312.0147 -15513.1352 -15514.0543 316.1744 PRESSURE: 215450 0 0 0 0 0 0 0 0 0 GPRESSURE: 215450 0 0 0 0 0 0 0 0 0 PRESSAVG: 215450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215450 0 0 0 0 0 0 0 0 0 ENERGY: 215450 221.8931 703.9813 302.4195 41.5575 -22721.8653 1561.6410 1.3950 0.0000 4356.7435 -15532.2344 314.0318 -15513.5578 -15513.9676 313.0776 PRESSURE: 215500 0 0 0 0 0 0 0 0 0 GPRESSURE: 215500 0 0 0 0 0 0 0 0 0 PRESSAVG: 215500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215500 0 0 0 0 0 0 0 0 0 TIMING: 215500 CPU: 30608, 0.142272/step Wall: 30640.7, 0.142251/step, 11.2418 hours remaining, 23616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 215500 226.8902 729.0704 296.4191 39.5201 -22713.2985 1494.6165 2.4563 0.0000 4390.2059 -15534.1201 316.4438 -15515.8424 -15514.3934 312.7500 PRESSURE: 215550 0 0 0 0 0 0 0 0 0 GPRESSURE: 215550 0 0 0 0 0 0 0 0 0 PRESSAVG: 215550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215550 0 0 0 0 0 0 0 0 0 ENERGY: 215550 251.4337 702.5657 306.7409 32.8766 -22820.7949 1629.9773 4.7119 0.0000 4360.3563 -15532.1325 314.2922 -15513.1479 -15513.7125 316.6757 PRESSURE: 215600 0 0 0 0 0 0 0 0 0 GPRESSURE: 215600 0 0 0 0 0 0 0 0 0 PRESSAVG: 215600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215600 0 0 0 0 0 0 0 0 0 ENERGY: 215600 226.6883 730.7557 285.0422 47.4849 -22927.3569 1719.5557 4.7073 0.0000 4381.5933 -15531.5295 315.8230 -15512.0995 -15514.2423 317.9018 PRESSURE: 215650 0 0 0 0 0 0 0 0 0 GPRESSURE: 215650 0 0 0 0 0 0 0 0 0 PRESSAVG: 215650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215650 0 0 0 0 0 0 0 0 0 ENERGY: 215650 242.1448 692.8376 285.9807 47.5077 -22910.4946 1692.6770 6.0982 0.0000 4409.1392 -15534.1093 317.8085 -15515.6571 -15514.2345 318.1344 PRESSURE: 215700 0 0 0 0 0 0 0 0 0 GPRESSURE: 215700 0 0 0 0 0 0 0 0 0 PRESSAVG: 215700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215700 0 0 0 0 0 0 0 0 0 ENERGY: 215700 260.6961 691.6989 298.9908 41.0260 -22862.5806 1690.3201 4.0368 0.0000 4342.6169 -15533.1949 313.0136 -15514.5956 -15513.7323 315.9552 PRESSURE: 215750 0 0 0 0 0 0 0 0 0 GPRESSURE: 215750 0 0 0 0 0 0 0 0 0 PRESSAVG: 215750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215750 0 0 0 0 0 0 0 0 0 ENERGY: 215750 246.1526 708.3776 309.6663 36.9338 -22770.1343 1558.5363 4.1809 0.0000 4373.3894 -15532.8974 315.2316 -15514.2667 -15513.8453 316.3387 PRESSURE: 215800 0 0 0 0 0 0 0 0 0 GPRESSURE: 215800 0 0 0 0 0 0 0 0 0 PRESSAVG: 215800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215800 0 0 0 0 0 0 0 0 0 ENERGY: 215800 257.3298 742.2096 297.4973 38.3240 -22918.8828 1665.9233 7.0520 0.0000 4377.9875 -15532.5592 315.5631 -15513.6201 -15514.2749 316.0257 PRESSURE: 215850 0 0 0 0 0 0 0 0 0 GPRESSURE: 215850 0 0 0 0 0 0 0 0 0 PRESSAVG: 215850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215850 0 0 0 0 0 0 0 0 0 ENERGY: 215850 254.4339 719.8632 304.8000 46.1623 -22846.6213 1599.3178 5.1111 0.0000 4384.4573 -15532.4758 316.0294 -15513.6083 -15513.9659 316.6960 PRESSURE: 215900 0 0 0 0 0 0 0 0 0 GPRESSURE: 215900 0 0 0 0 0 0 0 0 0 PRESSAVG: 215900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215900 0 0 0 0 0 0 0 0 0 ENERGY: 215900 257.9415 697.4022 296.0813 42.6619 -22810.4963 1609.6030 3.4342 0.0000 4370.2955 -15533.0768 315.0086 -15514.2702 -15514.2919 316.8083 PRESSURE: 215950 0 0 0 0 0 0 0 0 0 GPRESSURE: 215950 0 0 0 0 0 0 0 0 0 PRESSAVG: 215950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215950 0 0 0 0 0 0 0 0 0 ENERGY: 215950 255.5099 746.0964 307.2117 33.9823 -22867.7722 1599.4541 2.7558 0.0000 4392.4515 -15530.3105 316.6056 -15510.6782 -15513.9137 317.2796 PRESSURE: 216000 0 0 0 0 0 0 0 0 0 GPRESSURE: 216000 0 0 0 0 0 0 0 0 0 PRESSAVG: 216000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216000 0 0 0 0 0 0 0 0 0 TIMING: 216000 CPU: 30679, 0.142064/step Wall: 30711.8, 0.142044/step, 11.2057 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 216000 254.8590 741.7404 307.5886 43.5667 -22960.0036 1685.0539 4.1837 0.0000 4391.6797 -15531.3317 316.5500 -15512.2423 -15513.6728 317.6661 PRESSURE: 216050 0 0 0 0 0 0 0 0 0 GPRESSURE: 216050 0 0 0 0 0 0 0 0 0 PRESSAVG: 216050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216050 0 0 0 0 0 0 0 0 0 ENERGY: 216050 246.0427 716.7254 302.7861 50.2258 -22794.4304 1597.1657 4.0798 0.0000 4345.4108 -15531.9942 313.2149 -15513.2846 -15513.5340 317.9617 PRESSURE: 216100 0 0 0 0 0 0 0 0 0 GPRESSURE: 216100 0 0 0 0 0 0 0 0 0 PRESSAVG: 216100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216100 0 0 0 0 0 0 0 0 0 ENERGY: 216100 262.5013 743.8960 296.2266 34.4077 -22854.5645 1708.1202 2.0640 0.0000 4275.3170 -15532.0317 308.1626 -15513.4770 -15513.6397 314.2213 PRESSURE: 216150 0 0 0 0 0 0 0 0 0 GPRESSURE: 216150 0 0 0 0 0 0 0 0 0 PRESSAVG: 216150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216150 0 0 0 0 0 0 0 0 0 ENERGY: 216150 249.5330 684.6109 295.8325 43.8078 -22884.5196 1647.5022 7.0636 0.0000 4421.6240 -15534.5456 318.7084 -15516.7727 -15514.0568 315.1232 PRESSURE: 216200 0 0 0 0 0 0 0 0 0 GPRESSURE: 216200 0 0 0 0 0 0 0 0 0 PRESSAVG: 216200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216200 0 0 0 0 0 0 0 0 0 ENERGY: 216200 227.7306 719.8287 293.4542 42.8171 -22794.2606 1591.5077 5.6713 0.0000 4381.1943 -15532.0568 315.7942 -15513.6235 -15513.6375 315.7149 PRESSURE: 216250 0 0 0 0 0 0 0 0 0 GPRESSURE: 216250 0 0 0 0 0 0 0 0 0 PRESSAVG: 216250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216250 0 0 0 0 0 0 0 0 0 ENERGY: 216250 216.0271 742.9143 298.8578 44.2376 -22865.9538 1642.9324 4.0192 0.0000 4384.2655 -15532.7000 316.0156 -15514.2119 -15514.0830 315.3439 PRESSURE: 216300 0 0 0 0 0 0 0 0 0 GPRESSURE: 216300 0 0 0 0 0 0 0 0 0 PRESSAVG: 216300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216300 0 0 0 0 0 0 0 0 0 ENERGY: 216300 241.6343 722.2031 301.1944 49.1059 -22831.6677 1637.4677 1.8249 0.0000 4346.2234 -15532.0140 313.2735 -15513.5797 -15513.5663 316.3317 PRESSURE: 216350 0 0 0 0 0 0 0 0 0 GPRESSURE: 216350 0 0 0 0 0 0 0 0 0 PRESSAVG: 216350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216350 0 0 0 0 0 0 0 0 0 ENERGY: 216350 244.6492 724.6694 304.5365 41.6962 -22767.9692 1534.3154 2.6829 0.0000 4382.6692 -15532.7504 315.9005 -15514.4436 -15513.9849 315.5239 PRESSURE: 216400 0 0 0 0 0 0 0 0 0 GPRESSURE: 216400 0 0 0 0 0 0 0 0 0 PRESSAVG: 216400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216400 0 0 0 0 0 0 0 0 0 ENERGY: 216400 266.3447 734.0158 307.3104 47.7728 -22690.3644 1568.9305 4.6317 0.0000 4230.6035 -15530.7551 304.9397 -15511.7477 -15513.6912 312.2121 PRESSURE: 216450 0 0 0 0 0 0 0 0 0 GPRESSURE: 216450 0 0 0 0 0 0 0 0 0 PRESSAVG: 216450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216450 0 0 0 0 0 0 0 0 0 ENERGY: 216450 224.7523 725.8594 313.0957 43.7852 -22823.0543 1625.3293 2.9009 0.0000 4354.8746 -15532.4570 313.8971 -15513.7436 -15514.0359 313.9821 PRESSURE: 216500 0 0 0 0 0 0 0 0 0 GPRESSURE: 216500 0 0 0 0 0 0 0 0 0 PRESSAVG: 216500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216500 0 0 0 0 0 0 0 0 0 TIMING: 216500 CPU: 30749.8, 0.141518/step Wall: 30782.8, 0.142147/step, 11.1941 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 216500 223.1951 719.9831 301.0580 58.1298 -22775.5129 1567.1076 9.9400 0.0000 4363.8085 -15532.2907 314.5411 -15513.6944 -15514.0132 313.2136 PRESSURE: 216550 0 0 0 0 0 0 0 0 0 GPRESSURE: 216550 0 0 0 0 0 0 0 0 0 PRESSAVG: 216550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216550 0 0 0 0 0 0 0 0 0 ENERGY: 216550 242.3018 714.4059 301.7188 46.9696 -22823.8384 1575.2965 8.1571 0.0000 4403.7345 -15531.2541 317.4189 -15512.6472 -15513.4695 316.4344 PRESSURE: 216600 0 0 0 0 0 0 0 0 0 GPRESSURE: 216600 0 0 0 0 0 0 0 0 0 PRESSAVG: 216600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216600 0 0 0 0 0 0 0 0 0 ENERGY: 216600 233.1078 713.4723 287.2612 44.9268 -22770.7670 1509.2015 5.6091 0.0000 4444.6584 -15532.5299 320.3687 -15514.5318 -15513.7991 317.0877 PRESSURE: 216650 0 0 0 0 0 0 0 0 0 GPRESSURE: 216650 0 0 0 0 0 0 0 0 0 PRESSAVG: 216650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216650 0 0 0 0 0 0 0 0 0 ENERGY: 216650 240.5953 721.2536 299.9513 44.1307 -22780.9179 1538.7133 2.0737 0.0000 4402.4087 -15531.7912 317.3233 -15513.3588 -15513.8803 317.5250 PRESSURE: 216700 0 0 0 0 0 0 0 0 0 GPRESSURE: 216700 0 0 0 0 0 0 0 0 0 PRESSAVG: 216700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216700 0 0 0 0 0 0 0 0 0 ENERGY: 216700 256.1753 724.5572 301.7499 36.1842 -22895.3251 1612.3538 2.3895 0.0000 4428.9853 -15532.9301 319.2390 -15514.7381 -15514.1682 316.1678 PRESSURE: 216750 0 0 0 0 0 0 0 0 0 GPRESSURE: 216750 0 0 0 0 0 0 0 0 0 PRESSAVG: 216750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216750 0 0 0 0 0 0 0 0 0 ENERGY: 216750 237.3754 712.9907 296.3713 48.5350 -22936.0222 1684.2053 3.2675 0.0000 4420.0085 -15533.2684 318.5919 -15515.1865 -15513.8118 315.6384 PRESSURE: 216800 0 0 0 0 0 0 0 0 0 GPRESSURE: 216800 0 0 0 0 0 0 0 0 0 PRESSAVG: 216800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216800 0 0 0 0 0 0 0 0 0 ENERGY: 216800 241.6251 715.1345 291.8153 43.7620 -22811.7620 1631.7344 4.5985 0.0000 4350.5241 -15532.5683 313.5835 -15514.1084 -15513.9624 316.8222 PRESSURE: 216850 0 0 0 0 0 0 0 0 0 GPRESSURE: 216850 0 0 0 0 0 0 0 0 0 PRESSAVG: 216850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216850 0 0 0 0 0 0 0 0 0 ENERGY: 216850 219.4873 759.3536 306.4517 40.4299 -22860.4169 1631.3381 5.1334 0.0000 4365.1569 -15533.0660 314.6382 -15514.8226 -15513.6648 314.9536 PRESSURE: 216900 0 0 0 0 0 0 0 0 0 GPRESSURE: 216900 0 0 0 0 0 0 0 0 0 PRESSAVG: 216900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216900 0 0 0 0 0 0 0 0 0 ENERGY: 216900 238.1466 753.1569 310.7438 48.1287 -22726.1209 1519.7893 6.6389 0.0000 4317.7382 -15531.7785 311.2203 -15512.9910 -15513.8914 313.6950 PRESSURE: 216950 0 0 0 0 0 0 0 0 0 GPRESSURE: 216950 0 0 0 0 0 0 0 0 0 PRESSAVG: 216950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216950 0 0 0 0 0 0 0 0 0 ENERGY: 216950 239.0075 710.6730 306.5918 40.8990 -22874.8195 1659.4997 5.5305 0.0000 4378.8468 -15533.7712 315.6250 -15515.4090 -15514.0222 315.5735 PRESSURE: 217000 0 0 0 0 0 0 0 0 0 GPRESSURE: 217000 0 0 0 0 0 0 0 0 0 PRESSAVG: 217000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217000 0 0 0 0 0 0 0 0 0 TIMING: 217000 CPU: 30821.1, 0.14252/step Wall: 30854.1, 0.142527/step, 11.2042 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 217000 236.6394 737.6900 325.8443 44.9129 -22849.6795 1637.0167 4.9681 0.0000 4331.9076 -15530.7004 312.2416 -15511.4281 -15513.6009 315.6592 PRESSURE: 217050 0 0 0 0 0 0 0 0 0 GPRESSURE: 217050 0 0 0 0 0 0 0 0 0 PRESSAVG: 217050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217050 0 0 0 0 0 0 0 0 0 ENERGY: 217050 258.9914 756.7493 309.4373 45.5782 -22800.1977 1651.5203 5.1430 0.0000 4241.5549 -15531.2231 305.7291 -15512.0467 -15514.1623 311.8345 PRESSURE: 217100 0 0 0 0 0 0 0 0 0 GPRESSURE: 217100 0 0 0 0 0 0 0 0 0 PRESSAVG: 217100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217100 0 0 0 0 0 0 0 0 0 ENERGY: 217100 237.3334 736.8479 299.3843 40.4064 -22846.9569 1614.4055 3.9859 0.0000 4381.6466 -15532.9469 315.8268 -15514.4510 -15513.7819 314.6437 PRESSURE: 217150 0 0 0 0 0 0 0 0 0 GPRESSURE: 217150 0 0 0 0 0 0 0 0 0 PRESSAVG: 217150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217150 0 0 0 0 0 0 0 0 0 ENERGY: 217150 219.0616 716.2487 304.4557 40.2489 -22776.8079 1585.3470 5.1861 0.0000 4371.7101 -15534.5498 315.1106 -15516.5427 -15514.3831 313.3876 PRESSURE: 217200 0 0 0 0 0 0 0 0 0 GPRESSURE: 217200 0 0 0 0 0 0 0 0 0 PRESSAVG: 217200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217200 0 0 0 0 0 0 0 0 0 ENERGY: 217200 248.3284 743.5621 292.1660 39.9033 -22806.9313 1543.5925 4.8128 0.0000 4402.0212 -15532.5449 317.2954 -15513.7322 -15514.0954 315.7613 PRESSURE: 217250 0 0 0 0 0 0 0 0 0 GPRESSURE: 217250 0 0 0 0 0 0 0 0 0 PRESSAVG: 217250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217250 0 0 0 0 0 0 0 0 0 ENERGY: 217250 254.8956 731.6485 294.4713 45.5619 -22719.3983 1502.1390 3.5685 0.0000 4355.8026 -15531.3109 313.9640 -15511.8726 -15514.0570 314.3472 PRESSURE: 217300 0 0 0 0 0 0 0 0 0 GPRESSURE: 217300 0 0 0 0 0 0 0 0 0 PRESSAVG: 217300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217300 0 0 0 0 0 0 0 0 0 ENERGY: 217300 226.7435 760.8542 312.0351 46.4628 -22809.7342 1532.3167 2.3456 0.0000 4395.3425 -15533.6338 316.8140 -15514.9208 -15514.1732 313.4346 PRESSURE: 217350 0 0 0 0 0 0 0 0 0 GPRESSURE: 217350 0 0 0 0 0 0 0 0 0 PRESSAVG: 217350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217350 0 0 0 0 0 0 0 0 0 ENERGY: 217350 237.6178 749.7037 303.0185 50.1868 -22837.8112 1615.6469 3.6773 0.0000 4346.9880 -15530.9721 313.3286 -15511.4438 -15513.7810 316.0343 PRESSURE: 217400 0 0 0 0 0 0 0 0 0 GPRESSURE: 217400 0 0 0 0 0 0 0 0 0 PRESSAVG: 217400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217400 0 0 0 0 0 0 0 0 0 ENERGY: 217400 252.9408 752.6349 297.5307 36.5353 -22903.1738 1659.1260 4.9776 0.0000 4367.3178 -15532.1106 314.7940 -15512.8709 -15513.8158 315.9935 PRESSURE: 217450 0 0 0 0 0 0 0 0 0 GPRESSURE: 217450 0 0 0 0 0 0 0 0 0 PRESSAVG: 217450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217450 0 0 0 0 0 0 0 0 0 ENERGY: 217450 238.6178 735.6344 292.1606 38.5132 -22982.6720 1714.8018 6.2427 0.0000 4422.7508 -15533.9508 318.7896 -15515.2059 -15513.9112 319.0113 PRESSURE: 217500 0 0 0 0 0 0 0 0 0 GPRESSURE: 217500 0 0 0 0 0 0 0 0 0 PRESSAVG: 217500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217500 0 0 0 0 0 0 0 0 0 TIMING: 217500 CPU: 30892.3, 0.142492/step Wall: 30925.3, 0.142474/step, 11.1803 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 217500 256.5415 729.6116 297.9822 46.4665 -22872.4447 1584.7701 6.7798 0.0000 4418.0769 -15532.2161 318.4527 -15513.3346 -15513.4361 319.0368 PRESSURE: 217550 0 0 0 0 0 0 0 0 0 GPRESSURE: 217550 0 0 0 0 0 0 0 0 0 PRESSAVG: 217550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217550 0 0 0 0 0 0 0 0 0 ENERGY: 217550 237.4468 751.6587 308.1827 39.0047 -22775.2930 1566.6593 7.1346 0.0000 4333.4734 -15531.7329 312.3545 -15512.7083 -15513.7907 314.5408 PRESSURE: 217600 0 0 0 0 0 0 0 0 0 GPRESSURE: 217600 0 0 0 0 0 0 0 0 0 PRESSAVG: 217600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217600 0 0 0 0 0 0 0 0 0 ENERGY: 217600 261.5283 735.6488 313.5777 41.8443 -22720.8597 1489.4162 5.6815 0.0000 4340.9000 -15532.2630 312.8898 -15513.4139 -15513.8764 314.4026 PRESSURE: 217650 0 0 0 0 0 0 0 0 0 GPRESSURE: 217650 0 0 0 0 0 0 0 0 0 PRESSAVG: 217650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217650 0 0 0 0 0 0 0 0 0 ENERGY: 217650 259.5908 697.0080 308.4254 48.6516 -22990.5219 1636.0863 4.9156 0.0000 4501.6580 -15534.1861 324.4772 -15515.8205 -15514.1003 317.1962 PRESSURE: 217700 0 0 0 0 0 0 0 0 0 GPRESSURE: 217700 0 0 0 0 0 0 0 0 0 PRESSAVG: 217700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217700 0 0 0 0 0 0 0 0 0 ENERGY: 217700 248.5864 729.4015 320.7737 42.7208 -23008.5364 1708.1692 2.3923 0.0000 4423.9652 -15532.5273 318.8771 -15513.6286 -15513.3653 321.4995 PRESSURE: 217750 0 0 0 0 0 0 0 0 0 GPRESSURE: 217750 0 0 0 0 0 0 0 0 0 PRESSAVG: 217750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217750 0 0 0 0 0 0 0 0 0 ENERGY: 217750 239.5721 705.2381 305.9119 46.1602 -22941.7317 1667.3577 2.2825 0.0000 4441.2524 -15533.9569 320.1232 -15515.5354 -15513.8837 319.9078 PRESSURE: 217800 0 0 0 0 0 0 0 0 0 GPRESSURE: 217800 0 0 0 0 0 0 0 0 0 PRESSAVG: 217800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217800 0 0 0 0 0 0 0 0 0 ENERGY: 217800 221.8794 739.4654 292.3506 49.2415 -23049.5768 1820.2591 4.1059 0.0000 4389.4050 -15532.8700 316.3860 -15514.1404 -15513.8598 317.5239 PRESSURE: 217850 0 0 0 0 0 0 0 0 0 GPRESSURE: 217850 0 0 0 0 0 0 0 0 0 PRESSAVG: 217850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217850 0 0 0 0 0 0 0 0 0 ENERGY: 217850 242.4491 738.8192 291.1258 44.0883 -22858.5883 1668.2310 5.7314 0.0000 4335.7643 -15532.3792 312.5196 -15513.5731 -15513.7858 316.2390 PRESSURE: 217900 0 0 0 0 0 0 0 0 0 GPRESSURE: 217900 0 0 0 0 0 0 0 0 0 PRESSAVG: 217900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217900 0 0 0 0 0 0 0 0 0 ENERGY: 217900 248.7483 716.1365 294.9836 41.9107 -22792.6251 1596.5538 2.9377 0.0000 4357.7939 -15533.5607 314.1075 -15514.9156 -15514.2609 314.1052 PRESSURE: 217950 0 0 0 0 0 0 0 0 0 GPRESSURE: 217950 0 0 0 0 0 0 0 0 0 PRESSAVG: 217950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217950 0 0 0 0 0 0 0 0 0 ENERGY: 217950 230.3362 725.2624 298.8079 42.0359 -22889.8483 1669.4291 3.1677 0.0000 4387.4849 -15533.3243 316.2476 -15514.7457 -15514.1045 311.4355 PRESSURE: 218000 0 0 0 0 0 0 0 0 0 GPRESSURE: 218000 0 0 0 0 0 0 0 0 0 PRESSAVG: 218000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218000 0 0 0 0 0 0 0 0 0 TIMING: 218000 CPU: 30963.3, 0.141918/step Wall: 30996.3, 0.141907/step, 11.116 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 218000 256.0331 753.9124 300.6985 45.3036 -22730.9037 1533.5244 6.9118 0.0000 4302.0555 -15532.4644 310.0899 -15513.8738 -15513.4980 312.9997 PRESSURE: 218050 0 0 0 0 0 0 0 0 0 GPRESSURE: 218050 0 0 0 0 0 0 0 0 0 PRESSAVG: 218050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218050 0 0 0 0 0 0 0 0 0 ENERGY: 218050 229.4220 761.3033 308.5841 40.6185 -22788.1844 1592.9292 6.0958 0.0000 4317.4389 -15531.7927 311.1987 -15512.8285 -15513.8085 313.5090 PRESSURE: 218100 0 0 0 0 0 0 0 0 0 GPRESSURE: 218100 0 0 0 0 0 0 0 0 0 PRESSAVG: 218100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218100 0 0 0 0 0 0 0 0 0 ENERGY: 218100 256.9695 726.4557 316.8174 46.5270 -22820.8415 1541.8288 3.5142 0.0000 4396.4849 -15532.2439 316.8963 -15513.5088 -15513.6201 314.3260 PRESSURE: 218150 0 0 0 0 0 0 0 0 0 GPRESSURE: 218150 0 0 0 0 0 0 0 0 0 PRESSAVG: 218150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218150 0 0 0 0 0 0 0 0 0 ENERGY: 218150 226.0014 743.6468 302.2560 49.7182 -22922.8209 1688.4548 4.5801 0.0000 4375.2308 -15532.9329 315.3644 -15514.3905 -15513.6550 316.8008 PRESSURE: 218200 0 0 0 0 0 0 0 0 0 GPRESSURE: 218200 0 0 0 0 0 0 0 0 0 PRESSAVG: 218200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218200 0 0 0 0 0 0 0 0 0 ENERGY: 218200 240.9386 729.9586 281.6329 35.6018 -22894.0133 1644.4362 7.4946 0.0000 4420.6832 -15533.2674 318.6405 -15514.7044 -15514.1161 316.5993 PRESSURE: 218250 0 0 0 0 0 0 0 0 0 GPRESSURE: 218250 0 0 0 0 0 0 0 0 0 PRESSAVG: 218250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218250 0 0 0 0 0 0 0 0 0 ENERGY: 218250 255.3143 747.0436 286.9847 47.6887 -22920.2485 1723.8645 5.4227 0.0000 4323.4152 -15530.5149 311.6295 -15511.1933 -15513.1743 317.9807 PRESSURE: 218300 0 0 0 0 0 0 0 0 0 GPRESSURE: 218300 0 0 0 0 0 0 0 0 0 PRESSAVG: 218300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218300 0 0 0 0 0 0 0 0 0 ENERGY: 218300 250.5028 723.6322 293.5825 49.7544 -22970.0603 1766.6916 4.8538 0.0000 4348.2364 -15532.8065 313.4186 -15514.1602 -15514.0006 316.7208 PRESSURE: 218350 0 0 0 0 0 0 0 0 0 GPRESSURE: 218350 0 0 0 0 0 0 0 0 0 PRESSAVG: 218350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218350 0 0 0 0 0 0 0 0 0 ENERGY: 218350 230.1393 737.7456 296.3964 41.5480 -22946.1173 1689.3114 4.7552 0.0000 4412.7424 -15533.4790 318.0682 -15515.0577 -15513.7012 316.7672 PRESSURE: 218400 0 0 0 0 0 0 0 0 0 GPRESSURE: 218400 0 0 0 0 0 0 0 0 0 PRESSAVG: 218400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218400 0 0 0 0 0 0 0 0 0 ENERGY: 218400 250.0580 751.7103 306.4846 43.2888 -22872.1487 1647.1755 5.4904 0.0000 4337.0386 -15530.9026 312.6115 -15511.7536 -15513.2749 317.2041 PRESSURE: 218450 0 0 0 0 0 0 0 0 0 GPRESSURE: 218450 0 0 0 0 0 0 0 0 0 PRESSAVG: 218450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218450 0 0 0 0 0 0 0 0 0 ENERGY: 218450 216.4293 768.1020 288.9939 40.0768 -22910.1218 1643.3307 2.7101 0.0000 4418.3897 -15532.0895 318.4752 -15513.2876 -15513.7232 318.3989 PRESSURE: 218500 0 0 0 0 0 0 0 0 0 GPRESSURE: 218500 0 0 0 0 0 0 0 0 0 PRESSAVG: 218500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218500 0 0 0 0 0 0 0 0 0 TIMING: 218500 CPU: 31034.1, 0.141644/step Wall: 31067.4, 0.142258/step, 11.1238 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 218500 241.0535 745.8861 296.8547 41.9177 -22954.5341 1683.8074 3.9032 0.0000 4409.0469 -15532.0645 317.8018 -15513.1201 -15513.8498 316.1735 PRESSURE: 218550 0 0 0 0 0 0 0 0 0 GPRESSURE: 218550 0 0 0 0 0 0 0 0 0 PRESSAVG: 218550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218550 0 0 0 0 0 0 0 0 0 ENERGY: 218550 255.7100 725.0614 302.4743 37.9218 -22851.8601 1594.5995 2.2369 0.0000 4400.0876 -15533.7686 317.1560 -15515.4604 -15514.2744 316.8281 PRESSURE: 218600 0 0 0 0 0 0 0 0 0 GPRESSURE: 218600 0 0 0 0 0 0 0 0 0 PRESSAVG: 218600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218600 0 0 0 0 0 0 0 0 0 ENERGY: 218600 240.7799 746.5549 286.4915 40.0646 -22821.3220 1595.0631 1.9831 0.0000 4377.8160 -15532.5689 315.5507 -15513.9652 -15513.9954 316.6348 PRESSURE: 218650 0 0 0 0 0 0 0 0 0 GPRESSURE: 218650 0 0 0 0 0 0 0 0 0 PRESSAVG: 218650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218650 0 0 0 0 0 0 0 0 0 ENERGY: 218650 280.8480 713.5041 298.0585 38.6734 -22968.8944 1779.2202 2.4092 0.0000 4325.2164 -15530.9646 311.7593 -15511.6092 -15513.7564 315.7100 PRESSURE: 218700 0 0 0 0 0 0 0 0 0 GPRESSURE: 218700 0 0 0 0 0 0 0 0 0 PRESSAVG: 218700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218700 0 0 0 0 0 0 0 0 0 ENERGY: 218700 229.1388 728.5847 306.1971 43.9566 -22887.3966 1637.0496 1.3278 0.0000 4408.1672 -15532.9748 317.7384 -15514.3612 -15513.7787 316.3873 PRESSURE: 218750 0 0 0 0 0 0 0 0 0 GPRESSURE: 218750 0 0 0 0 0 0 0 0 0 PRESSAVG: 218750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218750 0 0 0 0 0 0 0 0 0 ENERGY: 218750 235.4287 704.9147 299.5079 42.0645 -22763.5366 1620.3188 3.2362 0.0000 4325.0281 -15533.0378 311.7458 -15514.7657 -15513.3235 315.1571 PRESSURE: 218800 0 0 0 0 0 0 0 0 0 GPRESSURE: 218800 0 0 0 0 0 0 0 0 0 PRESSAVG: 218800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218800 0 0 0 0 0 0 0 0 0 ENERGY: 218800 252.5180 718.1333 293.0050 38.2280 -22910.9178 1655.3401 1.1298 0.0000 4420.3408 -15532.2227 318.6159 -15513.4978 -15514.0119 314.2449 PRESSURE: 218850 0 0 0 0 0 0 0 0 0 GPRESSURE: 218850 0 0 0 0 0 0 0 0 0 PRESSAVG: 218850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218850 0 0 0 0 0 0 0 0 0 ENERGY: 218850 249.5222 726.3740 287.3269 39.2028 -23009.4865 1705.8240 3.1271 0.0000 4463.7926 -15534.3169 321.7479 -15516.0397 -15514.0372 315.7209 PRESSURE: 218900 0 0 0 0 0 0 0 0 0 GPRESSURE: 218900 0 0 0 0 0 0 0 0 0 PRESSAVG: 218900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218900 0 0 0 0 0 0 0 0 0 ENERGY: 218900 241.0500 761.3946 293.8486 39.4309 -22930.7972 1640.2015 1.6973 0.0000 4421.7724 -15531.4018 318.7191 -15512.4726 -15513.4523 317.8016 PRESSURE: 218950 0 0 0 0 0 0 0 0 0 GPRESSURE: 218950 0 0 0 0 0 0 0 0 0 PRESSAVG: 218950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218950 0 0 0 0 0 0 0 0 0 ENERGY: 218950 264.7133 695.1246 296.6380 42.7055 -22850.8965 1654.0045 3.0883 0.0000 4361.4583 -15533.1641 314.3716 -15514.9269 -15513.9404 313.5762 PRESSURE: 219000 0 0 0 0 0 0 0 0 0 GPRESSURE: 219000 0 0 0 0 0 0 0 0 0 PRESSAVG: 219000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219000 0 0 0 0 0 0 0 0 0 TIMING: 219000 CPU: 31105, 0.141906/step Wall: 31138.4, 0.141886/step, 11.075 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 219000 241.2121 750.6207 312.6512 41.0535 -22853.3904 1687.5001 6.5939 0.0000 4282.2573 -15531.5016 308.6629 -15512.6698 -15513.5187 313.4119 PRESSURE: 219050 0 0 0 0 0 0 0 0 0 GPRESSURE: 219050 0 0 0 0 0 0 0 0 0 PRESSAVG: 219050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219050 0 0 0 0 0 0 0 0 0 ENERGY: 219050 254.5695 717.9592 299.3287 48.6565 -22906.1319 1641.8318 2.9653 0.0000 4408.0810 -15532.7400 317.7322 -15514.1866 -15514.1179 316.8329 PRESSURE: 219100 0 0 0 0 0 0 0 0 0 GPRESSURE: 219100 0 0 0 0 0 0 0 0 0 PRESSAVG: 219100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219100 0 0 0 0 0 0 0 0 0 ENERGY: 219100 228.8966 730.1391 291.4141 42.1897 -22698.7243 1500.2939 6.5455 0.0000 4365.6216 -15533.6238 314.6717 -15515.4926 -15513.9756 313.3467 PRESSURE: 219150 0 0 0 0 0 0 0 0 0 GPRESSURE: 219150 0 0 0 0 0 0 0 0 0 PRESSAVG: 219150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219150 0 0 0 0 0 0 0 0 0 ENERGY: 219150 255.5441 715.8019 311.8754 44.8120 -22807.0087 1555.6177 6.7548 0.0000 4383.0271 -15533.5758 315.9263 -15515.6068 -15513.8247 313.8221 PRESSURE: 219200 0 0 0 0 0 0 0 0 0 GPRESSURE: 219200 0 0 0 0 0 0 0 0 0 PRESSAVG: 219200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219200 0 0 0 0 0 0 0 0 0 ENERGY: 219200 244.3144 764.0572 290.0755 42.6243 -22884.1109 1631.0990 4.7476 0.0000 4374.9445 -15532.2484 315.3437 -15513.7549 -15513.9584 313.6821 PRESSURE: 219250 0 0 0 0 0 0 0 0 0 GPRESSURE: 219250 0 0 0 0 0 0 0 0 0 PRESSAVG: 219250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219250 0 0 0 0 0 0 0 0 0 ENERGY: 219250 221.2463 744.8302 299.6778 46.4389 -22891.4558 1655.8225 4.0002 0.0000 4387.3163 -15532.1234 316.2355 -15513.4461 -15513.8907 315.8302 PRESSURE: 219300 0 0 0 0 0 0 0 0 0 GPRESSURE: 219300 0 0 0 0 0 0 0 0 0 PRESSAVG: 219300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219300 0 0 0 0 0 0 0 0 0 ENERGY: 219300 239.1112 724.4554 329.6095 47.8170 -23013.7733 1703.8606 6.8156 0.0000 4431.1970 -15530.9071 319.3984 -15511.5510 -15514.1355 318.4194 PRESSURE: 219350 0 0 0 0 0 0 0 0 0 GPRESSURE: 219350 0 0 0 0 0 0 0 0 0 PRESSAVG: 219350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219350 0 0 0 0 0 0 0 0 0 ENERGY: 219350 235.4751 742.6063 308.3474 39.8351 -22911.7224 1632.3307 3.7438 0.0000 4415.8357 -15533.5484 318.2911 -15515.1354 -15513.9726 317.4257 PRESSURE: 219400 0 0 0 0 0 0 0 0 0 GPRESSURE: 219400 0 0 0 0 0 0 0 0 0 PRESSAVG: 219400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219400 0 0 0 0 0 0 0 0 0 ENERGY: 219400 242.5571 760.3839 301.7930 41.6785 -22867.5217 1630.6857 5.0014 0.0000 4354.5016 -15530.9206 313.8702 -15511.4981 -15514.0901 316.6665 PRESSURE: 219450 0 0 0 0 0 0 0 0 0 GPRESSURE: 219450 0 0 0 0 0 0 0 0 0 PRESSAVG: 219450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219450 0 0 0 0 0 0 0 0 0 ENERGY: 219450 230.4604 783.8070 307.4817 43.3220 -23008.4776 1659.5798 5.5014 0.0000 4445.5603 -15532.7652 320.4337 -15513.7975 -15513.7773 319.4319 PRESSURE: 219500 0 0 0 0 0 0 0 0 0 GPRESSURE: 219500 0 0 0 0 0 0 0 0 0 PRESSAVG: 219500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219500 0 0 0 0 0 0 0 0 0 TIMING: 219500 CPU: 31176.2, 0.142362/step Wall: 31209.5, 0.142341/step, 11.0908 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 219500 238.0193 718.3184 293.7739 38.6279 -23105.0368 1793.4069 5.5655 0.0000 4482.5302 -15534.7946 323.0984 -15516.3268 -15514.0346 319.2598 PRESSURE: 219550 0 0 0 0 0 0 0 0 0 GPRESSURE: 219550 0 0 0 0 0 0 0 0 0 PRESSAVG: 219550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219550 0 0 0 0 0 0 0 0 0 ENERGY: 219550 248.8535 723.3349 286.7851 36.0555 -22800.9788 1646.1069 5.2249 0.0000 4322.1240 -15532.4940 311.5365 -15513.7497 -15513.3186 317.7481 PRESSURE: 219600 0 0 0 0 0 0 0 0 0 GPRESSURE: 219600 0 0 0 0 0 0 0 0 0 PRESSAVG: 219600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219600 0 0 0 0 0 0 0 0 0 ENERGY: 219600 259.9902 723.3982 294.5936 37.6379 -22795.8725 1623.7034 6.3701 0.0000 4319.1998 -15530.9793 311.3257 -15511.6017 -15513.7155 313.5653 PRESSURE: 219650 0 0 0 0 0 0 0 0 0 GPRESSURE: 219650 0 0 0 0 0 0 0 0 0 PRESSAVG: 219650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219650 0 0 0 0 0 0 0 0 0 ENERGY: 219650 243.4589 760.0889 288.1920 40.5289 -22892.5991 1684.6845 4.8720 0.0000 4339.0769 -15531.6969 312.7584 -15512.6910 -15513.5474 316.5727 PRESSURE: 219700 0 0 0 0 0 0 0 0 0 GPRESSURE: 219700 0 0 0 0 0 0 0 0 0 PRESSAVG: 219700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219700 0 0 0 0 0 0 0 0 0 ENERGY: 219700 271.5576 730.8680 295.3839 40.9222 -22789.9373 1522.3667 5.4006 0.0000 4392.1123 -15531.3261 316.5812 -15512.4911 -15513.5262 315.1513 PRESSURE: 219750 0 0 0 0 0 0 0 0 0 GPRESSURE: 219750 0 0 0 0 0 0 0 0 0 PRESSAVG: 219750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219750 0 0 0 0 0 0 0 0 0 ENERGY: 219750 211.6503 731.2266 306.3008 38.2602 -22763.8374 1578.8171 3.4789 0.0000 4361.7759 -15532.3277 314.3945 -15513.9192 -15513.5308 315.1630 PRESSURE: 219800 0 0 0 0 0 0 0 0 0 GPRESSURE: 219800 0 0 0 0 0 0 0 0 0 PRESSAVG: 219800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219800 0 0 0 0 0 0 0 0 0 ENERGY: 219800 256.7469 731.1987 308.6018 41.5784 -22850.9106 1595.8137 2.9565 0.0000 4382.7571 -15531.2575 315.9069 -15512.2981 -15514.3490 316.4123 PRESSURE: 219850 0 0 0 0 0 0 0 0 0 GPRESSURE: 219850 0 0 0 0 0 0 0 0 0 PRESSAVG: 219850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219850 0 0 0 0 0 0 0 0 0 ENERGY: 219850 253.9212 722.4694 301.5555 40.3535 -22931.1497 1676.8518 4.8812 0.0000 4399.4364 -15531.6806 317.1091 -15512.6755 -15514.0450 318.8078 PRESSURE: 219900 0 0 0 0 0 0 0 0 0 GPRESSURE: 219900 0 0 0 0 0 0 0 0 0 PRESSAVG: 219900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219900 0 0 0 0 0 0 0 0 0 ENERGY: 219900 239.5206 753.0570 300.2826 39.5193 -23001.3441 1746.2711 5.2735 0.0000 4385.5450 -15531.8750 316.1078 -15512.7902 -15513.9933 317.4622 PRESSURE: 219950 0 0 0 0 0 0 0 0 0 GPRESSURE: 219950 0 0 0 0 0 0 0 0 0 PRESSAVG: 219950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219950 0 0 0 0 0 0 0 0 0 ENERGY: 219950 262.2483 734.1855 295.4591 44.1443 -22824.8587 1594.4706 7.0162 0.0000 4354.2180 -15533.1167 313.8498 -15514.4199 -15513.8655 315.5108 PRESSURE: 220000 0 0 0 0 0 0 0 0 0 GPRESSURE: 220000 0 0 0 0 0 0 0 0 0 PRESSAVG: 220000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220000 0 0 0 0 0 0 0 0 0 TIMING: 220000 CPU: 31247.2, 0.141922/step Wall: 31280.5, 0.141903/step, 11.0369 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 220000 249.7001 740.0939 293.8122 38.3501 -22925.3047 1709.6745 4.8455 0.0000 4356.5303 -15532.2981 314.0164 -15513.4317 -15513.6732 315.8315 PRESSURE: 220050 0 0 0 0 0 0 0 0 0 GPRESSURE: 220050 0 0 0 0 0 0 0 0 0 PRESSAVG: 220050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220050 0 0 0 0 0 0 0 0 0 ENERGY: 220050 238.7847 718.2870 297.6396 31.1601 -22861.0237 1674.7645 3.1774 0.0000 4363.4919 -15533.7183 314.5182 -15515.2076 -15514.1968 314.9247 PRESSURE: 220100 0 0 0 0 0 0 0 0 0 GPRESSURE: 220100 0 0 0 0 0 0 0 0 0 PRESSAVG: 220100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220100 0 0 0 0 0 0 0 0 0 ENERGY: 220100 228.1654 747.0552 296.9405 40.1554 -22845.6660 1706.9796 3.9247 0.0000 4290.9937 -15531.4513 309.2926 -15512.5433 -15513.2719 314.5693 PRESSURE: 220150 0 0 0 0 0 0 0 0 0 GPRESSURE: 220150 0 0 0 0 0 0 0 0 0 PRESSAVG: 220150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220150 0 0 0 0 0 0 0 0 0 ENERGY: 220150 248.5916 736.8485 303.2460 42.2683 -22708.5290 1556.6153 5.4348 0.0000 4283.7792 -15531.7454 308.7726 -15512.9585 -15513.6249 314.4409 PRESSURE: 220200 0 0 0 0 0 0 0 0 0 GPRESSURE: 220200 0 0 0 0 0 0 0 0 0 PRESSAVG: 220200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220200 0 0 0 0 0 0 0 0 0 ENERGY: 220200 233.8837 721.9531 291.4880 46.4543 -22694.9863 1510.6978 5.4758 0.0000 4351.6179 -15533.4157 313.6624 -15515.0639 -15513.8665 313.1684 PRESSURE: 220250 0 0 0 0 0 0 0 0 0 GPRESSURE: 220250 0 0 0 0 0 0 0 0 0 PRESSAVG: 220250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220250 0 0 0 0 0 0 0 0 0 ENERGY: 220250 263.8219 728.0873 294.6962 38.3518 -22913.4099 1657.9736 4.0656 0.0000 4393.8911 -15532.5223 316.7094 -15513.7283 -15513.9151 314.2571 PRESSURE: 220300 0 0 0 0 0 0 0 0 0 GPRESSURE: 220300 0 0 0 0 0 0 0 0 0 PRESSAVG: 220300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220300 0 0 0 0 0 0 0 0 0 ENERGY: 220300 215.9371 727.0913 290.1418 44.8867 -23032.6178 1733.4464 5.6961 0.0000 4480.6182 -15534.8002 322.9606 -15516.6521 -15513.9320 319.3104 PRESSURE: 220350 0 0 0 0 0 0 0 0 0 GPRESSURE: 220350 0 0 0 0 0 0 0 0 0 PRESSAVG: 220350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220350 0 0 0 0 0 0 0 0 0 ENERGY: 220350 232.9202 685.1918 292.8600 49.0456 -22686.8570 1448.3117 5.4455 0.0000 4437.7483 -15535.3340 319.8706 -15517.6521 -15513.2712 317.0403 PRESSURE: 220400 0 0 0 0 0 0 0 0 0 GPRESSURE: 220400 0 0 0 0 0 0 0 0 0 PRESSAVG: 220400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220400 0 0 0 0 0 0 0 0 0 ENERGY: 220400 256.7704 722.9031 307.4184 41.9513 -22845.8311 1523.0441 3.6270 0.0000 4458.5151 -15531.6016 321.3675 -15512.4905 -15513.6848 317.5446 PRESSURE: 220450 0 0 0 0 0 0 0 0 0 GPRESSURE: 220450 0 0 0 0 0 0 0 0 0 PRESSAVG: 220450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220450 0 0 0 0 0 0 0 0 0 ENERGY: 220450 255.2946 691.7122 299.5997 43.0006 -22861.2788 1614.7004 2.5451 0.0000 4421.6915 -15532.7347 318.7132 -15513.9729 -15513.7404 317.6681 PRESSURE: 220500 0 0 0 0 0 0 0 0 0 GPRESSURE: 220500 0 0 0 0 0 0 0 0 0 PRESSAVG: 220500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220500 0 0 0 0 0 0 0 0 0 TIMING: 220500 CPU: 31318.2, 0.141964/step Wall: 31351.8, 0.142633/step, 11.0739 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 220500 226.2403 703.2568 289.1033 39.9766 -22760.7645 1588.9349 3.6636 0.0000 4376.5566 -15533.0324 315.4599 -15514.3957 -15513.5243 315.8986 PRESSURE: 220550 0 0 0 0 0 0 0 0 0 GPRESSURE: 220550 0 0 0 0 0 0 0 0 0 PRESSAVG: 220550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220550 0 0 0 0 0 0 0 0 0 ENERGY: 220550 259.3777 720.6600 295.8534 39.3951 -22759.3493 1533.1678 3.0226 0.0000 4375.0866 -15532.7862 315.3540 -15514.0997 -15513.7959 314.4540 PRESSURE: 220600 0 0 0 0 0 0 0 0 0 GPRESSURE: 220600 0 0 0 0 0 0 0 0 0 PRESSAVG: 220600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220600 0 0 0 0 0 0 0 0 0 ENERGY: 220600 225.9453 735.0944 303.0834 44.0120 -22821.9129 1595.9732 5.3682 0.0000 4380.3824 -15532.0541 315.7357 -15513.1977 -15513.6355 314.0375 PRESSURE: 220650 0 0 0 0 0 0 0 0 0 GPRESSURE: 220650 0 0 0 0 0 0 0 0 0 PRESSAVG: 220650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220650 0 0 0 0 0 0 0 0 0 ENERGY: 220650 236.3344 787.9880 296.0978 42.7740 -22786.7049 1607.0107 5.6838 0.0000 4281.1619 -15529.6544 308.5839 -15510.2324 -15513.1650 313.4436 PRESSURE: 220700 0 0 0 0 0 0 0 0 0 GPRESSURE: 220700 0 0 0 0 0 0 0 0 0 PRESSAVG: 220700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220700 0 0 0 0 0 0 0 0 0 ENERGY: 220700 222.5665 714.7354 309.5261 44.1926 -22800.1936 1647.0900 3.7254 0.0000 4325.3720 -15532.9856 311.7706 -15514.6085 -15513.7760 314.3571 PRESSURE: 220750 0 0 0 0 0 0 0 0 0 GPRESSURE: 220750 0 0 0 0 0 0 0 0 0 PRESSAVG: 220750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220750 0 0 0 0 0 0 0 0 0 ENERGY: 220750 226.9872 710.7230 326.4330 53.6944 -22855.2502 1660.3785 1.2217 0.0000 4343.1634 -15532.6490 313.0530 -15514.2222 -15513.1485 317.0390 PRESSURE: 220800 0 0 0 0 0 0 0 0 0 GPRESSURE: 220800 0 0 0 0 0 0 0 0 0 PRESSAVG: 220800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220800 0 0 0 0 0 0 0 0 0 ENERGY: 220800 232.8208 737.5364 301.2859 46.3203 -22884.5203 1669.0183 5.8244 0.0000 4361.2626 -15530.4516 314.3575 -15510.9187 -15514.0663 313.9603 PRESSURE: 220850 0 0 0 0 0 0 0 0 0 GPRESSURE: 220850 0 0 0 0 0 0 0 0 0 PRESSAVG: 220850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220850 0 0 0 0 0 0 0 0 0 ENERGY: 220850 221.1710 739.5357 308.1525 42.9818 -22870.8775 1623.3747 4.8455 0.0000 4396.3602 -15534.4560 316.8874 -15516.1968 -15513.6694 315.2584 PRESSURE: 220900 0 0 0 0 0 0 0 0 0 GPRESSURE: 220900 0 0 0 0 0 0 0 0 0 PRESSAVG: 220900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220900 0 0 0 0 0 0 0 0 0 ENERGY: 220900 256.7002 756.0904 312.2353 46.6226 -23002.1917 1669.5554 4.6637 0.0000 4423.8842 -15532.4399 318.8713 -15513.4609 -15513.4908 315.8390 PRESSURE: 220950 0 0 0 0 0 0 0 0 0 GPRESSURE: 220950 0 0 0 0 0 0 0 0 0 PRESSAVG: 220950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220950 0 0 0 0 0 0 0 0 0 ENERGY: 220950 248.3151 725.4141 308.5242 43.1192 -22930.6911 1715.5179 4.8714 0.0000 4353.6847 -15531.2445 313.8113 -15512.0149 -15513.5016 316.3226 PRESSURE: 221000 0 0 0 0 0 0 0 0 0 GPRESSURE: 221000 0 0 0 0 0 0 0 0 0 PRESSAVG: 221000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221000 0 0 0 0 0 0 0 0 0 TIMING: 221000 CPU: 31389.3, 0.142222/step Wall: 31422.9, 0.142205/step, 11.0209 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 221000 241.9014 756.7382 303.4746 44.0595 -22828.0890 1615.2181 2.5338 0.0000 4331.4722 -15532.6911 312.2103 -15514.0714 -15513.5583 314.6208 PRESSURE: 221050 0 0 0 0 0 0 0 0 0 GPRESSURE: 221050 0 0 0 0 0 0 0 0 0 PRESSAVG: 221050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221050 0 0 0 0 0 0 0 0 0 ENERGY: 221050 223.3693 728.5058 297.6978 35.7004 -22666.6579 1518.4420 3.7846 0.0000 4326.8037 -15532.3542 311.8738 -15514.0137 -15513.3636 313.4704 PRESSURE: 221100 0 0 0 0 0 0 0 0 0 GPRESSURE: 221100 0 0 0 0 0 0 0 0 0 PRESSAVG: 221100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221100 0 0 0 0 0 0 0 0 0 ENERGY: 221100 241.1192 760.7229 303.5321 46.8124 -22908.7806 1670.9291 4.4566 0.0000 4350.0422 -15531.1660 313.5488 -15512.2428 -15514.1757 313.3780 PRESSURE: 221150 0 0 0 0 0 0 0 0 0 GPRESSURE: 221150 0 0 0 0 0 0 0 0 0 PRESSAVG: 221150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221150 0 0 0 0 0 0 0 0 0 ENERGY: 221150 249.7586 711.9768 307.6299 42.4207 -22863.8137 1625.8763 6.2659 0.0000 4387.2471 -15532.6383 316.2305 -15514.2715 -15513.4774 315.3268 PRESSURE: 221200 0 0 0 0 0 0 0 0 0 GPRESSURE: 221200 0 0 0 0 0 0 0 0 0 PRESSAVG: 221200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221200 0 0 0 0 0 0 0 0 0 ENERGY: 221200 263.3508 717.0519 318.2862 53.3029 -22824.6672 1598.7373 2.1407 0.0000 4341.6476 -15530.1497 312.9437 -15511.0597 -15513.3341 315.1481 PRESSURE: 221250 0 0 0 0 0 0 0 0 0 GPRESSURE: 221250 0 0 0 0 0 0 0 0 0 PRESSAVG: 221250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221250 0 0 0 0 0 0 0 0 0 ENERGY: 221250 272.2108 696.5163 288.0921 38.1740 -22643.6401 1468.4565 3.8785 0.0000 4343.7652 -15532.5467 313.0963 -15514.0380 -15513.7601 313.0373 PRESSURE: 221300 0 0 0 0 0 0 0 0 0 GPRESSURE: 221300 0 0 0 0 0 0 0 0 0 PRESSAVG: 221300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221300 0 0 0 0 0 0 0 0 0 ENERGY: 221300 242.4473 717.2305 314.1886 52.1273 -22786.8670 1589.5283 4.8866 0.0000 4335.3207 -15531.1375 312.4877 -15512.2667 -15513.3799 314.9693 PRESSURE: 221350 0 0 0 0 0 0 0 0 0 GPRESSURE: 221350 0 0 0 0 0 0 0 0 0 PRESSAVG: 221350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221350 0 0 0 0 0 0 0 0 0 ENERGY: 221350 246.5347 743.7932 291.7516 49.6408 -22870.8459 1653.3429 2.7185 0.0000 4350.8713 -15532.1930 313.6085 -15513.6905 -15513.5118 314.3244 PRESSURE: 221400 0 0 0 0 0 0 0 0 0 GPRESSURE: 221400 0 0 0 0 0 0 0 0 0 PRESSAVG: 221400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221400 0 0 0 0 0 0 0 0 0 ENERGY: 221400 244.8889 719.7749 287.3632 45.7953 -22702.8359 1523.4935 1.5978 0.0000 4346.2992 -15533.6232 313.2790 -15515.5399 -15513.5049 314.4384 PRESSURE: 221450 0 0 0 0 0 0 0 0 0 GPRESSURE: 221450 0 0 0 0 0 0 0 0 0 PRESSAVG: 221450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221450 0 0 0 0 0 0 0 0 0 ENERGY: 221450 245.2162 723.9678 287.9287 45.6262 -22728.8799 1529.6691 1.8623 0.0000 4361.9364 -15532.6733 314.4061 -15514.0673 -15514.0198 312.9825 PRESSURE: 221500 0 0 0 0 0 0 0 0 0 GPRESSURE: 221500 0 0 0 0 0 0 0 0 0 PRESSAVG: 221500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221500 0 0 0 0 0 0 0 0 0 TIMING: 221500 CPU: 31460.1, 0.141758/step Wall: 31493.8, 0.141736/step, 10.9649 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 221500 255.7239 720.2849 281.4300 49.6706 -22747.6912 1533.0948 2.7796 0.0000 4373.4360 -15531.2714 315.2350 -15512.3205 -15513.4385 316.8719 PRESSURE: 221550 0 0 0 0 0 0 0 0 0 GPRESSURE: 221550 0 0 0 0 0 0 0 0 0 PRESSAVG: 221550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221550 0 0 0 0 0 0 0 0 0 ENERGY: 221550 239.1771 711.2580 303.5111 50.1138 -22843.3604 1593.7864 1.7933 0.0000 4410.8742 -15532.8463 317.9335 -15514.0965 -15513.5558 314.4216 PRESSURE: 221600 0 0 0 0 0 0 0 0 0 GPRESSURE: 221600 0 0 0 0 0 0 0 0 0 PRESSAVG: 221600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221600 0 0 0 0 0 0 0 0 0 ENERGY: 221600 238.2415 687.3993 307.5115 49.7243 -22872.1618 1602.6288 2.6110 0.0000 4450.8775 -15533.1679 320.8169 -15514.5409 -15513.5684 317.4127 PRESSURE: 221650 0 0 0 0 0 0 0 0 0 GPRESSURE: 221650 0 0 0 0 0 0 0 0 0 PRESSAVG: 221650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221650 0 0 0 0 0 0 0 0 0 ENERGY: 221650 261.8590 713.1334 309.0490 46.1867 -22690.1990 1521.6849 4.4061 0.0000 4303.1533 -15530.7268 310.1691 -15511.7028 -15512.6938 314.8505 PRESSURE: 221700 0 0 0 0 0 0 0 0 0 GPRESSURE: 221700 0 0 0 0 0 0 0 0 0 PRESSAVG: 221700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221700 0 0 0 0 0 0 0 0 0 ENERGY: 221700 253.1391 738.5564 299.8305 44.0979 -22835.5281 1501.0485 4.0863 0.0000 4461.7327 -15533.0366 321.5994 -15514.5938 -15513.7838 315.1471 PRESSURE: 221750 0 0 0 0 0 0 0 0 0 GPRESSURE: 221750 0 0 0 0 0 0 0 0 0 PRESSAVG: 221750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221750 0 0 0 0 0 0 0 0 0 ENERGY: 221750 241.4886 734.1511 282.8133 54.4479 -22783.3069 1604.8548 3.6469 0.0000 4330.4351 -15531.4693 312.1355 -15512.6841 -15513.3814 315.6242 PRESSURE: 221800 0 0 0 0 0 0 0 0 0 GPRESSURE: 221800 0 0 0 0 0 0 0 0 0 PRESSAVG: 221800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221800 0 0 0 0 0 0 0 0 0 ENERGY: 221800 236.9662 718.7753 312.3185 38.7307 -22949.7571 1715.8024 4.3674 0.0000 4390.5025 -15532.2942 316.4651 -15513.7580 -15513.8376 317.2029 PRESSURE: 221850 0 0 0 0 0 0 0 0 0 GPRESSURE: 221850 0 0 0 0 0 0 0 0 0 PRESSAVG: 221850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221850 0 0 0 0 0 0 0 0 0 ENERGY: 221850 244.1773 714.7179 292.1242 51.0579 -22912.8430 1634.7405 8.1232 0.0000 4435.9689 -15531.9330 319.7423 -15513.0843 -15514.0359 316.6555 PRESSURE: 221900 0 0 0 0 0 0 0 0 0 GPRESSURE: 221900 0 0 0 0 0 0 0 0 0 PRESSAVG: 221900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221900 0 0 0 0 0 0 0 0 0 ENERGY: 221900 239.4528 706.9801 296.4730 55.9243 -22849.6154 1629.5375 7.6400 0.0000 4380.3176 -15533.2902 315.7310 -15515.0876 -15513.5836 317.2567 PRESSURE: 221950 0 0 0 0 0 0 0 0 0 GPRESSURE: 221950 0 0 0 0 0 0 0 0 0 PRESSAVG: 221950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221950 0 0 0 0 0 0 0 0 0 ENERGY: 221950 242.5629 704.8040 291.8927 39.3618 -22724.1356 1601.5479 1.7106 0.0000 4310.8984 -15531.3573 310.7273 -15512.6844 -15513.4571 315.8451 PRESSURE: 222000 0 0 0 0 0 0 0 0 0 GPRESSURE: 222000 0 0 0 0 0 0 0 0 0 PRESSAVG: 222000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222000 0 0 0 0 0 0 0 0 0 TIMING: 222000 CPU: 31531.3, 0.142304/step Wall: 31564.9, 0.142286/step, 10.9876 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 222000 245.5178 709.1306 288.5177 32.5990 -22854.6194 1615.5294 2.0098 0.0000 4428.8406 -15532.4746 319.2285 -15514.2063 -15513.4534 314.1885 PRESSURE: 222050 0 0 0 0 0 0 0 0 0 GPRESSURE: 222050 0 0 0 0 0 0 0 0 0 PRESSAVG: 222050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222050 0 0 0 0 0 0 0 0 0 ENERGY: 222050 234.3357 736.7699 298.2917 36.4428 -22839.1289 1635.1698 7.1513 0.0000 4358.2789 -15532.6888 314.1425 -15514.6101 -15513.7585 315.8125 PRESSURE: 222100 0 0 0 0 0 0 0 0 0 GPRESSURE: 222100 0 0 0 0 0 0 0 0 0 PRESSAVG: 222100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222100 0 0 0 0 0 0 0 0 0 ENERGY: 222100 253.0155 706.9481 298.0854 47.7636 -22831.2356 1585.3027 6.4484 0.0000 4401.6428 -15532.0291 317.2681 -15513.8958 -15513.4456 314.2125 PRESSURE: 222150 0 0 0 0 0 0 0 0 0 GPRESSURE: 222150 0 0 0 0 0 0 0 0 0 PRESSAVG: 222150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222150 0 0 0 0 0 0 0 0 0 ENERGY: 222150 246.5311 704.4612 289.6513 36.9025 -22725.8478 1562.7620 5.0655 0.0000 4349.3923 -15531.0820 313.5019 -15512.6973 -15513.6422 314.2001 PRESSURE: 222200 0 0 0 0 0 0 0 0 0 GPRESSURE: 222200 0 0 0 0 0 0 0 0 0 PRESSAVG: 222200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222200 0 0 0 0 0 0 0 0 0 ENERGY: 222200 271.2391 700.3543 303.9624 36.5431 -22670.0702 1510.1545 4.2572 0.0000 4311.8921 -15531.6676 310.7989 -15513.3533 -15513.8913 312.5621 PRESSURE: 222250 0 0 0 0 0 0 0 0 0 GPRESSURE: 222250 0 0 0 0 0 0 0 0 0 PRESSAVG: 222250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222250 0 0 0 0 0 0 0 0 0 ENERGY: 222250 259.6171 734.1454 301.2245 40.0632 -22774.2882 1588.4956 2.5840 0.0000 4317.6891 -15530.4693 311.2168 -15511.5215 -15513.5339 313.6577 PRESSURE: 222300 0 0 0 0 0 0 0 0 0 GPRESSURE: 222300 0 0 0 0 0 0 0 0 0 PRESSAVG: 222300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222300 0 0 0 0 0 0 0 0 0 ENERGY: 222300 241.9021 718.9781 290.2391 44.4195 -22817.1071 1646.8824 7.4623 0.0000 4335.8340 -15531.3896 312.5247 -15512.6553 -15513.6152 314.4921 PRESSURE: 222350 0 0 0 0 0 0 0 0 0 GPRESSURE: 222350 0 0 0 0 0 0 0 0 0 PRESSAVG: 222350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222350 0 0 0 0 0 0 0 0 0 ENERGY: 222350 246.1177 722.1892 302.4236 41.1159 -22702.6566 1540.8852 4.9191 0.0000 4313.6144 -15531.3914 310.9231 -15512.6023 -15513.7942 314.0484 PRESSURE: 222400 0 0 0 0 0 0 0 0 0 GPRESSURE: 222400 0 0 0 0 0 0 0 0 0 PRESSAVG: 222400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222400 0 0 0 0 0 0 0 0 0 ENERGY: 222400 243.5518 698.1891 295.9463 36.4252 -22973.3398 1710.8248 1.0192 0.0000 4454.7008 -15532.6825 321.0925 -15513.8432 -15514.1255 316.5375 PRESSURE: 222450 0 0 0 0 0 0 0 0 0 GPRESSURE: 222450 0 0 0 0 0 0 0 0 0 PRESSAVG: 222450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222450 0 0 0 0 0 0 0 0 0 ENERGY: 222450 243.6623 731.5482 290.3507 41.0929 -22906.9384 1684.3998 2.9569 0.0000 4382.1938 -15530.7337 315.8663 -15511.3189 -15513.8151 317.6086 PRESSURE: 222500 0 0 0 0 0 0 0 0 0 GPRESSURE: 222500 0 0 0 0 0 0 0 0 0 PRESSAVG: 222500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222500 0 0 0 0 0 0 0 0 0 TIMING: 222500 CPU: 31602, 0.141365/step Wall: 31635.9, 0.142032/step, 10.9483 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 222500 252.5644 722.7540 291.7488 40.6985 -22787.8041 1593.4828 1.4760 0.0000 4352.9846 -15532.0949 313.7609 -15513.3721 -15513.6195 316.0607 PRESSURE: 222550 0 0 0 0 0 0 0 0 0 GPRESSURE: 222550 0 0 0 0 0 0 0 0 0 PRESSAVG: 222550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222550 0 0 0 0 0 0 0 0 0 ENERGY: 222550 241.4422 726.9825 317.0794 43.5095 -22836.0963 1605.9757 0.3606 0.0000 4369.0549 -15531.6915 314.9192 -15512.9248 -15513.5692 316.6898 PRESSURE: 222600 0 0 0 0 0 0 0 0 0 GPRESSURE: 222600 0 0 0 0 0 0 0 0 0 PRESSAVG: 222600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222600 0 0 0 0 0 0 0 0 0 ENERGY: 222600 234.2896 722.6432 290.1955 40.4019 -22839.5868 1626.4608 2.9198 0.0000 4390.5875 -15532.0885 316.4713 -15513.3329 -15513.5981 315.4652 PRESSURE: 222650 0 0 0 0 0 0 0 0 0 GPRESSURE: 222650 0 0 0 0 0 0 0 0 0 PRESSAVG: 222650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222650 0 0 0 0 0 0 0 0 0 ENERGY: 222650 235.4764 698.2044 305.0741 42.7491 -22727.2282 1593.9912 1.2412 0.0000 4319.2744 -15531.2174 311.3311 -15512.4414 -15513.7075 313.7972 PRESSURE: 222700 0 0 0 0 0 0 0 0 0 GPRESSURE: 222700 0 0 0 0 0 0 0 0 0 PRESSAVG: 222700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222700 0 0 0 0 0 0 0 0 0 ENERGY: 222700 259.5532 708.6054 302.6497 46.1109 -22726.3455 1562.4592 3.2994 0.0000 4312.7321 -15530.9356 310.8595 -15512.0981 -15513.5389 311.8846 PRESSURE: 222750 0 0 0 0 0 0 0 0 0 GPRESSURE: 222750 0 0 0 0 0 0 0 0 0 PRESSAVG: 222750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222750 0 0 0 0 0 0 0 0 0 ENERGY: 222750 219.2211 719.6909 293.4445 41.3204 -22903.1124 1672.4452 2.3428 0.0000 4422.7604 -15531.8871 318.7903 -15513.3050 -15513.4068 315.6461 PRESSURE: 222800 0 0 0 0 0 0 0 0 0 GPRESSURE: 222800 0 0 0 0 0 0 0 0 0 PRESSAVG: 222800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222800 0 0 0 0 0 0 0 0 0 ENERGY: 222800 252.4483 710.0209 296.5725 39.2225 -22712.9401 1576.0726 5.7952 0.0000 4300.1569 -15532.6513 309.9531 -15514.3777 -15513.6390 314.0818 PRESSURE: 222850 0 0 0 0 0 0 0 0 0 GPRESSURE: 222850 0 0 0 0 0 0 0 0 0 PRESSAVG: 222850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222850 0 0 0 0 0 0 0 0 0 ENERGY: 222850 222.1957 701.3907 293.1148 38.2644 -22651.7163 1477.4581 2.9309 0.0000 4383.1817 -15533.1800 315.9375 -15515.1644 -15513.8279 311.2477 PRESSURE: 222900 0 0 0 0 0 0 0 0 0 GPRESSURE: 222900 0 0 0 0 0 0 0 0 0 PRESSAVG: 222900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222900 0 0 0 0 0 0 0 0 0 ENERGY: 222900 254.4535 727.4746 301.7165 41.5425 -22782.6950 1621.2128 2.4023 0.0000 4303.6072 -15530.2856 310.2018 -15511.4218 -15513.1402 311.4245 PRESSURE: 222950 0 0 0 0 0 0 0 0 0 GPRESSURE: 222950 0 0 0 0 0 0 0 0 0 PRESSAVG: 222950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222950 0 0 0 0 0 0 0 0 0 ENERGY: 222950 227.3402 706.1666 304.7880 42.9387 -22891.8927 1708.7014 1.9244 0.0000 4367.9345 -15532.0987 314.8384 -15513.7459 -15513.7509 314.8140 PRESSURE: 223000 0 0 0 0 0 0 0 0 0 GPRESSURE: 223000 0 0 0 0 0 0 0 0 0 PRESSAVG: 223000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223000 0 0 0 0 0 0 0 0 0 TIMING: 223000 CPU: 31672.9, 0.141804/step Wall: 31706.8, 0.141784/step, 10.9095 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 223000 230.9997 715.0315 281.1995 45.3853 -22836.1443 1590.0259 4.6813 0.0000 4436.5403 -15532.2809 319.7835 -15514.2496 -15513.0210 316.5114 PRESSURE: 223050 0 0 0 0 0 0 0 0 0 GPRESSURE: 223050 0 0 0 0 0 0 0 0 0 PRESSAVG: 223050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223050 0 0 0 0 0 0 0 0 0 ENERGY: 223050 240.7947 708.5787 284.9946 39.8788 -22819.3492 1612.4577 3.0842 0.0000 4397.5920 -15531.9684 316.9761 -15513.5350 -15513.7054 316.1001 PRESSURE: 223100 0 0 0 0 0 0 0 0 0 GPRESSURE: 223100 0 0 0 0 0 0 0 0 0 PRESSAVG: 223100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223100 0 0 0 0 0 0 0 0 0 ENERGY: 223100 229.8876 733.3582 285.4587 41.6631 -22724.3754 1593.0983 7.6525 0.0000 4302.0886 -15531.1685 310.0923 -15512.7770 -15513.0793 314.2474 PRESSURE: 223150 0 0 0 0 0 0 0 0 0 GPRESSURE: 223150 0 0 0 0 0 0 0 0 0 PRESSAVG: 223150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223150 0 0 0 0 0 0 0 0 0 ENERGY: 223150 226.8022 681.4213 286.1440 35.1659 -22714.5487 1600.9704 2.9953 0.0000 4348.0446 -15533.0050 313.4048 -15515.3942 -15513.4542 313.0560 PRESSURE: 223200 0 0 0 0 0 0 0 0 0 GPRESSURE: 223200 0 0 0 0 0 0 0 0 0 PRESSAVG: 223200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223200 0 0 0 0 0 0 0 0 0 ENERGY: 223200 224.6144 703.6557 286.1646 43.4661 -22757.6170 1540.0778 4.5309 0.0000 4424.3922 -15530.7154 318.9079 -15512.1910 -15513.7408 315.8850 PRESSURE: 223250 0 0 0 0 0 0 0 0 0 GPRESSURE: 223250 0 0 0 0 0 0 0 0 0 PRESSAVG: 223250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223250 0 0 0 0 0 0 0 0 0 ENERGY: 223250 262.0227 688.7530 299.2671 38.5997 -22802.9384 1571.5571 1.8261 0.0000 4410.2681 -15530.6446 317.8898 -15512.1061 -15513.3645 315.0016 PRESSURE: 223300 0 0 0 0 0 0 0 0 0 GPRESSURE: 223300 0 0 0 0 0 0 0 0 0 PRESSAVG: 223300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223300 0 0 0 0 0 0 0 0 0 ENERGY: 223300 222.2707 686.3306 293.5566 39.0166 -22728.7205 1620.7388 3.5246 0.0000 4331.8833 -15531.3993 312.2399 -15513.0170 -15513.5547 316.6375 PRESSURE: 223350 0 0 0 0 0 0 0 0 0 GPRESSURE: 223350 0 0 0 0 0 0 0 0 0 PRESSAVG: 223350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223350 0 0 0 0 0 0 0 0 0 ENERGY: 223350 236.3620 691.8611 299.5895 38.9299 -22732.0551 1581.8523 2.6954 0.0000 4350.5579 -15530.2070 313.5859 -15511.3643 -15513.5890 312.6028 PRESSURE: 223400 0 0 0 0 0 0 0 0 0 GPRESSURE: 223400 0 0 0 0 0 0 0 0 0 PRESSAVG: 223400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223400 0 0 0 0 0 0 0 0 0 ENERGY: 223400 249.1037 707.7304 306.4295 38.8933 -22828.5439 1641.8250 4.7343 0.0000 4348.7099 -15531.1177 313.4528 -15512.7582 -15513.3764 313.6452 PRESSURE: 223450 0 0 0 0 0 0 0 0 0 GPRESSURE: 223450 0 0 0 0 0 0 0 0 0 PRESSAVG: 223450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223450 0 0 0 0 0 0 0 0 0 ENERGY: 223450 240.1534 710.5918 298.3067 32.4919 -22723.1744 1590.3217 4.1498 0.0000 4316.0748 -15531.0843 311.1004 -15512.5184 -15513.4137 313.1361 PRESSURE: 223500 0 0 0 0 0 0 0 0 0 GPRESSURE: 223500 0 0 0 0 0 0 0 0 0 PRESSAVG: 223500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223500 0 0 0 0 0 0 0 0 0 TIMING: 223500 CPU: 31743.7, 0.141674/step Wall: 31777.7, 0.141656/step, 10.88 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 223500 229.1863 709.7331 306.7528 45.4738 -22761.4120 1550.7948 4.4269 0.0000 4383.4996 -15531.5445 315.9604 -15513.1832 -15513.8854 312.4695 PRESSURE: 223550 0 0 0 0 0 0 0 0 0 GPRESSURE: 223550 0 0 0 0 0 0 0 0 0 PRESSAVG: 223550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223550 0 0 0 0 0 0 0 0 0 ENERGY: 223550 226.9140 686.0125 311.5928 38.5641 -22789.0956 1583.1753 7.2629 0.0000 4403.0392 -15532.5347 317.3688 -15514.8723 -15513.4170 314.4801 PRESSURE: 223600 0 0 0 0 0 0 0 0 0 GPRESSURE: 223600 0 0 0 0 0 0 0 0 0 PRESSAVG: 223600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223600 0 0 0 0 0 0 0 0 0 ENERGY: 223600 249.0349 668.2471 298.3087 39.1644 -22862.7418 1684.6344 1.0323 0.0000 4388.2782 -15534.0418 316.3048 -15516.7287 -15513.5111 315.7038 PRESSURE: 223650 0 0 0 0 0 0 0 0 0 GPRESSURE: 223650 0 0 0 0 0 0 0 0 0 PRESSAVG: 223650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223650 0 0 0 0 0 0 0 0 0 ENERGY: 223650 256.2412 730.8106 304.6045 40.4312 -22768.6306 1550.8028 2.6496 0.0000 4353.7865 -15529.3042 313.8187 -15510.6000 -15513.1884 316.3989 PRESSURE: 223700 0 0 0 0 0 0 0 0 0 GPRESSURE: 223700 0 0 0 0 0 0 0 0 0 PRESSAVG: 223700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223700 0 0 0 0 0 0 0 0 0 ENERGY: 223700 244.3395 712.0470 304.7605 39.9826 -22725.3379 1559.5246 7.2495 0.0000 4325.6157 -15531.8184 311.7881 -15513.8858 -15513.6434 313.0445 PRESSURE: 223750 0 0 0 0 0 0 0 0 0 GPRESSURE: 223750 0 0 0 0 0 0 0 0 0 PRESSAVG: 223750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223750 0 0 0 0 0 0 0 0 0 ENERGY: 223750 217.7925 706.1803 306.5608 41.1335 -22723.0918 1552.2365 2.1681 0.0000 4366.3588 -15530.6613 314.7249 -15512.5518 -15513.3928 313.9807 PRESSURE: 223800 0 0 0 0 0 0 0 0 0 GPRESSURE: 223800 0 0 0 0 0 0 0 0 0 PRESSAVG: 223800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223800 0 0 0 0 0 0 0 0 0 ENERGY: 223800 250.5444 713.8485 298.5385 37.7312 -22760.2026 1609.1382 4.9597 0.0000 4314.3134 -15531.1287 310.9735 -15513.0621 -15513.8925 312.8234 PRESSURE: 223850 0 0 0 0 0 0 0 0 0 GPRESSURE: 223850 0 0 0 0 0 0 0 0 0 PRESSAVG: 223850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223850 0 0 0 0 0 0 0 0 0 ENERGY: 223850 238.2888 730.9187 300.3024 42.9747 -22850.0136 1651.3249 4.9388 0.0000 4351.4518 -15529.8134 313.6504 -15511.0903 -15513.5197 314.4571 PRESSURE: 223900 0 0 0 0 0 0 0 0 0 GPRESSURE: 223900 0 0 0 0 0 0 0 0 0 PRESSAVG: 223900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223900 0 0 0 0 0 0 0 0 0 ENERGY: 223900 251.6932 736.4467 294.4567 34.5450 -22760.7508 1614.7621 3.2175 0.0000 4295.7349 -15529.8947 309.6343 -15511.3668 -15513.3359 314.9901 PRESSURE: 223950 0 0 0 0 0 0 0 0 0 GPRESSURE: 223950 0 0 0 0 0 0 0 0 0 PRESSAVG: 223950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223950 0 0 0 0 0 0 0 0 0 ENERGY: 223950 233.9681 710.7937 290.3906 49.2600 -22742.8215 1641.1006 3.1862 0.0000 4283.3902 -15530.7321 308.7445 -15512.4490 -15513.4045 313.6170 PRESSURE: 224000 0 0 0 0 0 0 0 0 0 GPRESSURE: 224000 0 0 0 0 0 0 0 0 0 PRESSAVG: 224000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224000 0 0 0 0 0 0 0 0 0 TIMING: 224000 CPU: 31814.9, 0.14237/step Wall: 31848.8, 0.142352/step, 10.9136 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 224000 228.7658 724.7739 298.7055 40.9248 -22795.6085 1575.7046 12.9603 0.0000 4382.4967 -15531.2769 315.8881 -15513.1342 -15513.5371 313.9260 PRESSURE: 224050 0 0 0 0 0 0 0 0 0 GPRESSURE: 224050 0 0 0 0 0 0 0 0 0 PRESSAVG: 224050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224050 0 0 0 0 0 0 0 0 0 ENERGY: 224050 223.2007 715.2709 314.4173 33.7150 -22775.0243 1587.6077 5.0431 0.0000 4363.5955 -15532.1742 314.5257 -15514.4428 -15513.4175 314.3028 PRESSURE: 224100 0 0 0 0 0 0 0 0 0 GPRESSURE: 224100 0 0 0 0 0 0 0 0 0 PRESSAVG: 224100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224100 0 0 0 0 0 0 0 0 0 ENERGY: 224100 240.5188 685.7762 285.4050 40.6872 -22681.8774 1549.1621 3.8501 0.0000 4345.2543 -15531.2237 313.2037 -15513.3997 -15513.7624 310.9872 PRESSURE: 224150 0 0 0 0 0 0 0 0 0 GPRESSURE: 224150 0 0 0 0 0 0 0 0 0 PRESSAVG: 224150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224150 0 0 0 0 0 0 0 0 0 ENERGY: 224150 235.7933 729.2486 300.9083 38.5078 -22641.3788 1498.3629 4.2855 0.0000 4303.5407 -15530.7316 310.1970 -15512.6310 -15513.2489 312.7981 PRESSURE: 224200 0 0 0 0 0 0 0 0 0 GPRESSURE: 224200 0 0 0 0 0 0 0 0 0 PRESSAVG: 224200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224200 0 0 0 0 0 0 0 0 0 ENERGY: 224200 240.8358 732.2591 300.1914 39.2385 -22712.2239 1586.3214 5.3893 0.0000 4277.8555 -15530.1328 308.3456 -15511.8444 -15513.3788 312.9461 PRESSURE: 224250 0 0 0 0 0 0 0 0 0 GPRESSURE: 224250 0 0 0 0 0 0 0 0 0 PRESSAVG: 224250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224250 0 0 0 0 0 0 0 0 0 ENERGY: 224250 244.8727 682.3683 293.9634 43.1797 -22712.9456 1576.2525 1.5630 0.0000 4339.6873 -15531.0586 312.8024 -15512.9473 -15513.5685 313.3085 PRESSURE: 224300 0 0 0 0 0 0 0 0 0 GPRESSURE: 224300 0 0 0 0 0 0 0 0 0 PRESSAVG: 224300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224300 0 0 0 0 0 0 0 0 0 ENERGY: 224300 231.8280 690.9870 301.6378 49.2622 -22783.3709 1560.7625 4.2109 0.0000 4412.5633 -15532.1192 318.0553 -15514.3174 -15513.5347 314.8470 PRESSURE: 224350 0 0 0 0 0 0 0 0 0 GPRESSURE: 224350 0 0 0 0 0 0 0 0 0 PRESSAVG: 224350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224350 0 0 0 0 0 0 0 0 0 ENERGY: 224350 236.3742 735.4367 305.6685 45.8655 -22794.2658 1602.6457 6.1353 0.0000 4331.1625 -15530.9774 312.1879 -15512.7719 -15513.5431 314.4854 PRESSURE: 224400 0 0 0 0 0 0 0 0 0 GPRESSURE: 224400 0 0 0 0 0 0 0 0 0 PRESSAVG: 224400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224400 0 0 0 0 0 0 0 0 0 ENERGY: 224400 243.2783 745.8769 296.2594 48.5183 -22854.2109 1607.9761 8.3521 0.0000 4373.1595 -15530.7902 315.2151 -15512.5228 -15513.5395 315.0135 PRESSURE: 224450 0 0 0 0 0 0 0 0 0 GPRESSURE: 224450 0 0 0 0 0 0 0 0 0 PRESSAVG: 224450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224450 0 0 0 0 0 0 0 0 0 ENERGY: 224450 253.9629 718.5455 297.3807 47.2196 -22807.7787 1596.7057 3.2306 0.0000 4359.7394 -15530.9943 314.2477 -15512.9856 -15513.3710 316.2913 PRESSURE: 224500 0 0 0 0 0 0 0 0 0 GPRESSURE: 224500 0 0 0 0 0 0 0 0 0 PRESSAVG: 224500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224500 0 0 0 0 0 0 0 0 0 TIMING: 224500 CPU: 31885.8, 0.141718/step Wall: 31920, 0.142347/step, 10.8935 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 224500 240.3005 706.4919 295.6165 43.4779 -22984.4069 1757.1723 2.6496 0.0000 4405.7822 -15532.9161 317.5665 -15515.2204 -15513.6133 317.1799 PRESSURE: 224550 0 0 0 0 0 0 0 0 0 GPRESSURE: 224550 0 0 0 0 0 0 0 0 0 PRESSAVG: 224550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224550 0 0 0 0 0 0 0 0 0 ENERGY: 224550 237.7863 716.5567 298.2048 40.8352 -22934.9547 1680.9738 3.7135 0.0000 4425.1422 -15531.7420 318.9619 -15513.7258 -15513.6149 318.2134 PRESSURE: 224600 0 0 0 0 0 0 0 0 0 GPRESSURE: 224600 0 0 0 0 0 0 0 0 0 PRESSAVG: 224600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224600 0 0 0 0 0 0 0 0 0 ENERGY: 224600 247.8573 709.1066 289.1153 46.3545 -22840.8396 1643.0539 4.6186 0.0000 4368.7662 -15531.9672 314.8984 -15513.9293 -15513.5005 316.9148 PRESSURE: 224650 0 0 0 0 0 0 0 0 0 GPRESSURE: 224650 0 0 0 0 0 0 0 0 0 PRESSAVG: 224650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224650 0 0 0 0 0 0 0 0 0 ENERGY: 224650 209.2601 701.3670 318.2661 41.6063 -22832.5880 1658.2360 3.6583 0.0000 4367.6824 -15532.5116 314.8203 -15514.8032 -15512.9429 314.3043 PRESSURE: 224700 0 0 0 0 0 0 0 0 0 GPRESSURE: 224700 0 0 0 0 0 0 0 0 0 PRESSAVG: 224700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224700 0 0 0 0 0 0 0 0 0 ENERGY: 224700 254.0388 718.9853 301.8164 29.7907 -22873.3427 1582.0580 4.2236 0.0000 4450.2527 -15532.1773 320.7719 -15514.0792 -15514.0155 316.0324 PRESSURE: 224750 0 0 0 0 0 0 0 0 0 GPRESSURE: 224750 0 0 0 0 0 0 0 0 0 PRESSAVG: 224750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224750 0 0 0 0 0 0 0 0 0 ENERGY: 224750 238.9974 673.3162 307.4449 34.3646 -22767.4563 1593.0704 5.0279 0.0000 4383.0893 -15532.1457 315.9308 -15514.0961 -15513.6755 314.2758 PRESSURE: 224800 0 0 0 0 0 0 0 0 0 GPRESSURE: 224800 0 0 0 0 0 0 0 0 0 PRESSAVG: 224800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224800 0 0 0 0 0 0 0 0 0 ENERGY: 224800 261.7976 699.5927 304.2015 37.2495 -22677.0194 1505.4271 3.3998 0.0000 4334.4804 -15530.8708 312.4271 -15512.4782 -15513.4298 312.5727 PRESSURE: 224850 0 0 0 0 0 0 0 0 0 GPRESSURE: 224850 0 0 0 0 0 0 0 0 0 PRESSAVG: 224850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224850 0 0 0 0 0 0 0 0 0 ENERGY: 224850 236.0955 693.3861 306.9099 41.5147 -22818.7403 1620.1282 2.6003 0.0000 4386.4399 -15531.6656 316.1723 -15513.5609 -15513.6989 314.5380 PRESSURE: 224900 0 0 0 0 0 0 0 0 0 GPRESSURE: 224900 0 0 0 0 0 0 0 0 0 PRESSAVG: 224900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224900 0 0 0 0 0 0 0 0 0 ENERGY: 224900 249.9571 722.6452 310.2524 41.0894 -22795.2256 1599.9107 2.9921 0.0000 4336.7636 -15531.6151 312.5917 -15513.4189 -15513.6318 315.8019 PRESSURE: 224950 0 0 0 0 0 0 0 0 0 GPRESSURE: 224950 0 0 0 0 0 0 0 0 0 PRESSAVG: 224950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224950 0 0 0 0 0 0 0 0 0 ENERGY: 224950 222.5710 694.0561 306.8477 41.4276 -22687.7987 1568.2452 4.2161 0.0000 4318.2702 -15532.1649 311.2587 -15514.4102 -15513.3423 313.0395 PRESSURE: 225000 0 0 0 0 0 0 0 0 0 GPRESSURE: 225000 0 0 0 0 0 0 0 0 0 PRESSAVG: 225000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225000 0 0 0 0 0 0 0 0 0 TIMING: 225000 CPU: 31956.7, 0.141882/step Wall: 31990.9, 0.141864/step, 10.8368 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 225000 213.8486 720.7429 309.8734 32.3821 -22681.6704 1552.3599 4.6451 0.0000 4315.6111 -15532.2072 311.0670 -15514.3689 -15513.3712 311.8359 PRESSURE: 225050 0 0 0 0 0 0 0 0 0 GPRESSURE: 225050 0 0 0 0 0 0 0 0 0 PRESSAVG: 225050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225050 0 0 0 0 0 0 0 0 0 ENERGY: 225050 257.4166 716.3292 314.1328 47.4198 -22839.6627 1602.4520 3.1842 0.0000 4369.5406 -15529.1875 314.9542 -15510.1746 -15513.2457 314.0440 PRESSURE: 225100 0 0 0 0 0 0 0 0 0 GPRESSURE: 225100 0 0 0 0 0 0 0 0 0 PRESSAVG: 225100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225100 0 0 0 0 0 0 0 0 0 ENERGY: 225100 237.1003 671.7272 302.0407 37.2320 -22779.9651 1572.7173 5.1061 0.0000 4420.6655 -15533.3760 318.6393 -15515.6268 -15513.6090 316.0695 PRESSURE: 225150 0 0 0 0 0 0 0 0 0 GPRESSURE: 225150 0 0 0 0 0 0 0 0 0 PRESSAVG: 225150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225150 0 0 0 0 0 0 0 0 0 ENERGY: 225150 239.4366 726.3023 296.6966 43.4335 -22879.8784 1689.0725 2.7489 0.0000 4351.0019 -15531.1862 313.6180 -15512.6626 -15513.1494 315.1971 PRESSURE: 225200 0 0 0 0 0 0 0 0 0 GPRESSURE: 225200 0 0 0 0 0 0 0 0 0 PRESSAVG: 225200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225200 0 0 0 0 0 0 0 0 0 ENERGY: 225200 262.2976 710.2009 288.5136 43.8498 -22733.9693 1573.3206 2.7150 0.0000 4322.8241 -15530.2477 311.5869 -15511.6401 -15512.8749 315.4553 PRESSURE: 225250 0 0 0 0 0 0 0 0 0 GPRESSURE: 225250 0 0 0 0 0 0 0 0 0 PRESSAVG: 225250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225250 0 0 0 0 0 0 0 0 0 ENERGY: 225250 239.7190 714.6300 293.0229 37.0972 -22714.9380 1515.5018 2.3568 0.0000 4380.7553 -15531.8550 315.7626 -15513.6561 -15513.4568 313.8639 PRESSURE: 225300 0 0 0 0 0 0 0 0 0 GPRESSURE: 225300 0 0 0 0 0 0 0 0 0 PRESSAVG: 225300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225300 0 0 0 0 0 0 0 0 0 ENERGY: 225300 234.6114 711.0852 285.4427 38.9379 -22824.4281 1621.2695 3.0036 0.0000 4396.0351 -15534.0427 316.8639 -15516.4637 -15513.6072 313.7300 PRESSURE: 225350 0 0 0 0 0 0 0 0 0 GPRESSURE: 225350 0 0 0 0 0 0 0 0 0 PRESSAVG: 225350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225350 0 0 0 0 0 0 0 0 0 ENERGY: 225350 223.9008 725.2093 305.7089 40.5324 -22865.9444 1585.8352 0.6326 0.0000 4453.2799 -15530.8453 320.9901 -15512.3555 -15513.1410 317.3571 PRESSURE: 225400 0 0 0 0 0 0 0 0 0 GPRESSURE: 225400 0 0 0 0 0 0 0 0 0 PRESSAVG: 225400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225400 0 0 0 0 0 0 0 0 0 ENERGY: 225400 238.2387 685.8001 302.7141 49.3419 -22763.7919 1567.6653 4.1007 0.0000 4384.8956 -15531.0355 316.0610 -15512.7111 -15513.3215 316.6678 PRESSURE: 225450 0 0 0 0 0 0 0 0 0 GPRESSURE: 225450 0 0 0 0 0 0 0 0 0 PRESSAVG: 225450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225450 0 0 0 0 0 0 0 0 0 ENERGY: 225450 229.5440 711.9352 307.9873 37.0107 -22848.8972 1657.3242 4.5011 0.0000 4368.6959 -15531.8988 314.8933 -15513.5491 -15514.0417 313.9333 PRESSURE: 225500 0 0 0 0 0 0 0 0 0 GPRESSURE: 225500 0 0 0 0 0 0 0 0 0 PRESSAVG: 225500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225500 0 0 0 0 0 0 0 0 0 TIMING: 225500 CPU: 32027.5, 0.141524/step Wall: 32061.7, 0.141505/step, 10.7897 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 225500 224.2547 715.4469 301.5428 46.1613 -22658.9762 1488.7538 2.6182 0.0000 4348.5502 -15531.6483 313.4412 -15513.5431 -15512.9429 314.7014 PRESSURE: 225550 0 0 0 0 0 0 0 0 0 GPRESSURE: 225550 0 0 0 0 0 0 0 0 0 PRESSAVG: 225550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225550 0 0 0 0 0 0 0 0 0 ENERGY: 225550 207.9351 735.1626 296.7241 35.0134 -22726.4218 1596.4306 3.4603 0.0000 4320.3857 -15531.3101 311.4112 -15512.9422 -15513.4365 312.0739 PRESSURE: 225600 0 0 0 0 0 0 0 0 0 GPRESSURE: 225600 0 0 0 0 0 0 0 0 0 PRESSAVG: 225600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225600 0 0 0 0 0 0 0 0 0 ENERGY: 225600 230.2495 695.4015 293.1964 33.1755 -22846.5118 1643.5182 3.3446 0.0000 4414.9936 -15532.6326 318.2304 -15514.5863 -15513.8991 314.7642 PRESSURE: 225650 0 0 0 0 0 0 0 0 0 GPRESSURE: 225650 0 0 0 0 0 0 0 0 0 PRESSAVG: 225650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225650 0 0 0 0 0 0 0 0 0 ENERGY: 225650 232.6031 723.5229 293.7599 38.2510 -22798.3682 1587.3016 5.4998 0.0000 4386.0942 -15531.3357 316.1474 -15512.9914 -15513.2668 316.0552 PRESSURE: 225700 0 0 0 0 0 0 0 0 0 GPRESSURE: 225700 0 0 0 0 0 0 0 0 0 PRESSAVG: 225700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225700 0 0 0 0 0 0 0 0 0 ENERGY: 225700 235.5369 716.4465 285.7020 39.5560 -22916.9195 1718.6017 6.7918 0.0000 4381.8811 -15532.4036 315.8437 -15514.0302 -15514.0091 314.5371 PRESSURE: 225750 0 0 0 0 0 0 0 0 0 GPRESSURE: 225750 0 0 0 0 0 0 0 0 0 PRESSAVG: 225750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225750 0 0 0 0 0 0 0 0 0 ENERGY: 225750 237.2931 705.7861 295.5391 40.2165 -22790.9102 1650.5049 6.8521 0.0000 4322.8760 -15531.8425 311.5907 -15513.3785 -15513.2338 313.9784 PRESSURE: 225800 0 0 0 0 0 0 0 0 0 GPRESSURE: 225800 0 0 0 0 0 0 0 0 0 PRESSAVG: 225800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225800 0 0 0 0 0 0 0 0 0 ENERGY: 225800 218.1414 726.9614 312.8076 42.4746 -22819.3738 1666.3614 3.7562 0.0000 4319.2849 -15529.5864 311.3318 -15510.5255 -15513.1867 315.0685 PRESSURE: 225850 0 0 0 0 0 0 0 0 0 GPRESSURE: 225850 0 0 0 0 0 0 0 0 0 PRESSAVG: 225850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225850 0 0 0 0 0 0 0 0 0 ENERGY: 225850 232.5087 718.9514 305.7763 38.7839 -22802.0267 1613.4203 1.9483 0.0000 4358.5996 -15532.0382 314.1656 -15513.9194 -15513.4752 314.6301 PRESSURE: 225900 0 0 0 0 0 0 0 0 0 GPRESSURE: 225900 0 0 0 0 0 0 0 0 0 PRESSAVG: 225900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225900 0 0 0 0 0 0 0 0 0 ENERGY: 225900 212.7543 733.2391 286.9866 40.6613 -22761.6095 1471.1631 5.0413 0.0000 4478.4849 -15533.2789 322.8069 -15515.6231 -15513.4722 314.8192 PRESSURE: 225950 0 0 0 0 0 0 0 0 0 GPRESSURE: 225950 0 0 0 0 0 0 0 0 0 PRESSAVG: 225950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225950 0 0 0 0 0 0 0 0 0 ENERGY: 225950 261.2529 688.7000 307.0601 39.0793 -22844.9342 1614.2443 4.8525 0.0000 4398.7581 -15530.9870 317.0602 -15512.3670 -15513.4592 318.0415 PRESSURE: 226000 0 0 0 0 0 0 0 0 0 GPRESSURE: 226000 0 0 0 0 0 0 0 0 0 PRESSAVG: 226000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226000 0 0 0 0 0 0 0 0 0 TIMING: 226000 CPU: 32098.3, 0.141664/step Wall: 32132.5, 0.141644/step, 10.7807 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 226000 215.8783 712.8836 320.8263 47.7860 -22873.1647 1633.6245 2.7087 0.0000 4406.3023 -15533.1551 317.6040 -15515.1538 -15513.4896 316.4584 PRESSURE: 226050 0 0 0 0 0 0 0 0 0 GPRESSURE: 226050 0 0 0 0 0 0 0 0 0 PRESSAVG: 226050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226050 0 0 0 0 0 0 0 0 0 ENERGY: 226050 218.3518 736.6230 299.7440 39.3393 -22860.4347 1574.2178 4.1428 0.0000 4455.3392 -15532.6768 321.1385 -15514.8470 -15513.1992 316.9829 PRESSURE: 226100 0 0 0 0 0 0 0 0 0 GPRESSURE: 226100 0 0 0 0 0 0 0 0 0 PRESSAVG: 226100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226100 0 0 0 0 0 0 0 0 0 ENERGY: 226100 228.4286 743.4369 289.9518 42.5042 -22870.0634 1669.6563 4.5242 0.0000 4361.2507 -15530.3107 314.3567 -15511.4422 -15513.3739 315.4355 PRESSURE: 226150 0 0 0 0 0 0 0 0 0 GPRESSURE: 226150 0 0 0 0 0 0 0 0 0 PRESSAVG: 226150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226150 0 0 0 0 0 0 0 0 0 ENERGY: 226150 232.2893 707.2960 299.5766 36.4748 -22706.8600 1581.9381 5.0105 0.0000 4313.0029 -15531.2718 310.8790 -15512.7883 -15513.3508 312.1625 PRESSURE: 226200 0 0 0 0 0 0 0 0 0 GPRESSURE: 226200 0 0 0 0 0 0 0 0 0 PRESSAVG: 226200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226200 0 0 0 0 0 0 0 0 0 ENERGY: 226200 229.4099 712.2255 307.9864 42.5661 -22779.5077 1552.5288 5.4435 0.0000 4395.2841 -15534.0636 316.8098 -15516.5081 -15513.7116 313.4218 PRESSURE: 226250 0 0 0 0 0 0 0 0 0 GPRESSURE: 226250 0 0 0 0 0 0 0 0 0 PRESSAVG: 226250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226250 0 0 0 0 0 0 0 0 0 ENERGY: 226250 217.3648 723.0436 295.0867 40.1297 -22859.1544 1675.9874 2.1032 0.0000 4373.4517 -15531.9873 315.2361 -15513.6261 -15513.3569 315.4933 PRESSURE: 226300 0 0 0 0 0 0 0 0 0 GPRESSURE: 226300 0 0 0 0 0 0 0 0 0 PRESSAVG: 226300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226300 0 0 0 0 0 0 0 0 0 ENERGY: 226300 243.9418 721.3568 291.6165 41.2233 -22665.9948 1501.9345 3.0319 0.0000 4330.9963 -15531.8936 312.1760 -15513.6754 -15513.3204 313.6967 PRESSURE: 226350 0 0 0 0 0 0 0 0 0 GPRESSURE: 226350 0 0 0 0 0 0 0 0 0 PRESSAVG: 226350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226350 0 0 0 0 0 0 0 0 0 ENERGY: 226350 237.6902 699.4808 301.2237 36.5962 -22863.5816 1639.9771 8.8887 0.0000 4407.6054 -15532.1196 317.6979 -15513.8756 -15513.4688 314.7930 PRESSURE: 226400 0 0 0 0 0 0 0 0 0 GPRESSURE: 226400 0 0 0 0 0 0 0 0 0 PRESSAVG: 226400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226400 0 0 0 0 0 0 0 0 0 ENERGY: 226400 238.4888 719.1943 298.2409 46.8229 -22882.6559 1665.9772 6.8240 0.0000 4376.9087 -15530.1991 315.4853 -15511.3221 -15513.3683 317.5871 PRESSURE: 226450 0 0 0 0 0 0 0 0 0 GPRESSURE: 226450 0 0 0 0 0 0 0 0 0 PRESSAVG: 226450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226450 0 0 0 0 0 0 0 0 0 ENERGY: 226450 245.3388 678.8603 285.3315 44.0192 -22845.1861 1624.4333 5.0151 0.0000 4428.6874 -15533.5005 319.2175 -15515.5608 -15513.6637 315.7265 PRESSURE: 226500 0 0 0 0 0 0 0 0 0 GPRESSURE: 226500 0 0 0 0 0 0 0 0 0 PRESSAVG: 226500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226500 0 0 0 0 0 0 0 0 0 TIMING: 226500 CPU: 32168.9, 0.141173/step Wall: 32203.4, 0.141838/step, 10.7757 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 226500 220.4154 696.3546 314.0740 45.8477 -22714.3041 1534.0715 1.9834 0.0000 4369.1653 -15532.3921 314.9272 -15514.2765 -15513.4210 313.2532 PRESSURE: 226550 0 0 0 0 0 0 0 0 0 GPRESSURE: 226550 0 0 0 0 0 0 0 0 0 PRESSAVG: 226550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226550 0 0 0 0 0 0 0 0 0 ENERGY: 226550 236.1273 731.4192 301.6776 45.6219 -22798.6555 1587.4549 2.3617 0.0000 4361.9393 -15532.0536 314.4063 -15513.9440 -15513.3752 314.7817 PRESSURE: 226600 0 0 0 0 0 0 0 0 0 GPRESSURE: 226600 0 0 0 0 0 0 0 0 0 PRESSAVG: 226600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226600 0 0 0 0 0 0 0 0 0 ENERGY: 226600 250.0948 760.5273 296.7201 40.4618 -23001.2645 1767.8179 2.9058 0.0000 4351.5093 -15531.2275 313.6545 -15512.5985 -15513.8300 313.6936 PRESSURE: 226650 0 0 0 0 0 0 0 0 0 GPRESSURE: 226650 0 0 0 0 0 0 0 0 0 PRESSAVG: 226650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226650 0 0 0 0 0 0 0 0 0 ENERGY: 226650 222.5260 708.9944 305.3653 43.7087 -22994.9607 1722.3693 3.5418 0.0000 4455.3981 -15533.0571 321.1428 -15514.9719 -15513.8162 318.3281 PRESSURE: 226700 0 0 0 0 0 0 0 0 0 GPRESSURE: 226700 0 0 0 0 0 0 0 0 0 PRESSAVG: 226700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226700 0 0 0 0 0 0 0 0 0 ENERGY: 226700 239.7851 697.6401 315.3354 43.9361 -22627.6997 1447.7999 7.2755 0.0000 4343.5605 -15532.3670 313.0816 -15514.4635 -15513.2003 316.1517 PRESSURE: 226750 0 0 0 0 0 0 0 0 0 GPRESSURE: 226750 0 0 0 0 0 0 0 0 0 PRESSAVG: 226750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226750 0 0 0 0 0 0 0 0 0 ENERGY: 226750 221.1819 683.5050 306.1207 45.7708 -22802.4052 1597.3279 2.9062 0.0000 4411.5841 -15534.0084 317.9847 -15516.3943 -15513.8250 313.9281 PRESSURE: 226800 0 0 0 0 0 0 0 0 0 GPRESSURE: 226800 0 0 0 0 0 0 0 0 0 PRESSAVG: 226800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226800 0 0 0 0 0 0 0 0 0 ENERGY: 226800 239.3501 710.5232 306.8427 40.1431 -22924.4447 1669.0517 3.3033 0.0000 4423.2337 -15531.9969 318.8244 -15513.5524 -15514.3526 317.6117 PRESSURE: 226850 0 0 0 0 0 0 0 0 0 GPRESSURE: 226850 0 0 0 0 0 0 0 0 0 PRESSAVG: 226850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226850 0 0 0 0 0 0 0 0 0 ENERGY: 226850 222.7541 709.1314 318.7028 45.4546 -22847.6148 1632.2638 1.6373 0.0000 4385.6620 -15532.0088 316.1162 -15513.9033 -15513.2529 315.8720 PRESSURE: 226900 0 0 0 0 0 0 0 0 0 GPRESSURE: 226900 0 0 0 0 0 0 0 0 0 PRESSAVG: 226900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226900 0 0 0 0 0 0 0 0 0 ENERGY: 226900 208.6473 685.2251 304.0956 41.6070 -22782.8889 1622.6939 6.6810 0.0000 4380.9509 -15532.9882 315.7767 -15515.3452 -15513.2284 314.5037 PRESSURE: 226950 0 0 0 0 0 0 0 0 0 GPRESSURE: 226950 0 0 0 0 0 0 0 0 0 PRESSAVG: 226950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226950 0 0 0 0 0 0 0 0 0 ENERGY: 226950 246.6650 686.4877 295.4372 43.4786 -22792.9373 1580.1599 2.4959 0.0000 4404.8156 -15533.3974 317.4968 -15515.6663 -15513.7750 316.3635 PRESSURE: 227000 0 0 0 0 0 0 0 0 0 GPRESSURE: 227000 0 0 0 0 0 0 0 0 0 PRESSAVG: 227000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227000 0 0 0 0 0 0 0 0 0 TIMING: 227000 CPU: 32239.9, 0.142086/step Wall: 32274.5, 0.142067/step, 10.7734 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 227000 246.3535 696.8930 318.9616 45.0323 -22711.5992 1542.7835 3.5781 0.0000 4325.8510 -15532.1462 311.8051 -15514.1852 -15513.7218 313.3467 PRESSURE: 227050 0 0 0 0 0 0 0 0 0 GPRESSURE: 227050 0 0 0 0 0 0 0 0 0 PRESSAVG: 227050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227050 0 0 0 0 0 0 0 0 0 ENERGY: 227050 228.7406 726.3009 308.6654 49.2031 -22798.7075 1551.1158 3.8467 0.0000 4397.7324 -15533.1027 316.9863 -15515.1974 -15514.1113 313.7680 PRESSURE: 227100 0 0 0 0 0 0 0 0 0 GPRESSURE: 227100 0 0 0 0 0 0 0 0 0 PRESSAVG: 227100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227100 0 0 0 0 0 0 0 0 0 ENERGY: 227100 226.8666 739.5831 316.9080 39.9309 -22722.9590 1549.0640 5.0939 0.0000 4313.8804 -15531.6320 310.9423 -15513.4255 -15513.5097 312.5311 PRESSURE: 227150 0 0 0 0 0 0 0 0 0 GPRESSURE: 227150 0 0 0 0 0 0 0 0 0 PRESSAVG: 227150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227150 0 0 0 0 0 0 0 0 0 ENERGY: 227150 221.8604 682.4159 309.0707 41.3778 -22841.6077 1688.8036 4.1126 0.0000 4360.8343 -15533.1324 314.3267 -15515.1552 -15514.0534 315.2228 PRESSURE: 227200 0 0 0 0 0 0 0 0 0 GPRESSURE: 227200 0 0 0 0 0 0 0 0 0 PRESSAVG: 227200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227200 0 0 0 0 0 0 0 0 0 ENERGY: 227200 229.5758 717.5761 310.3539 43.3445 -22777.9026 1575.3960 3.0750 0.0000 4366.7472 -15531.8341 314.7529 -15513.5072 -15513.7022 315.2090 PRESSURE: 227250 0 0 0 0 0 0 0 0 0 GPRESSURE: 227250 0 0 0 0 0 0 0 0 0 PRESSAVG: 227250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227250 0 0 0 0 0 0 0 0 0 ENERGY: 227250 236.3162 731.3923 296.3445 41.9891 -22852.5316 1662.7606 4.7101 0.0000 4347.6053 -15531.4135 313.3731 -15512.6643 -15513.8609 313.6122 PRESSURE: 227300 0 0 0 0 0 0 0 0 0 GPRESSURE: 227300 0 0 0 0 0 0 0 0 0 PRESSAVG: 227300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227300 0 0 0 0 0 0 0 0 0 ENERGY: 227300 232.3862 695.0802 307.9332 38.5956 -22753.8338 1623.7376 6.5600 0.0000 4318.1763 -15531.3645 311.2519 -15512.6711 -15513.6324 311.9305 PRESSURE: 227350 0 0 0 0 0 0 0 0 0 GPRESSURE: 227350 0 0 0 0 0 0 0 0 0 PRESSAVG: 227350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227350 0 0 0 0 0 0 0 0 0 ENERGY: 227350 235.9741 707.6623 295.8313 47.2651 -22754.6154 1639.7128 3.8825 0.0000 4293.1526 -15531.1346 309.4482 -15512.2716 -15513.6689 309.2194 PRESSURE: 227400 0 0 0 0 0 0 0 0 0 GPRESSURE: 227400 0 0 0 0 0 0 0 0 0 PRESSAVG: 227400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227400 0 0 0 0 0 0 0 0 0 ENERGY: 227400 226.9003 668.8988 324.1954 54.0302 -22748.3144 1584.1581 2.9225 0.0000 4355.0615 -15532.1476 313.9106 -15514.0076 -15513.4782 312.5140 PRESSURE: 227450 0 0 0 0 0 0 0 0 0 GPRESSURE: 227450 0 0 0 0 0 0 0 0 0 PRESSAVG: 227450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227450 0 0 0 0 0 0 0 0 0 ENERGY: 227450 246.0948 698.9763 297.6465 42.0336 -22698.9164 1549.4243 5.6337 0.0000 4328.1796 -15530.9275 311.9729 -15512.3218 -15513.5934 311.8075 PRESSURE: 227500 0 0 0 0 0 0 0 0 0 GPRESSURE: 227500 0 0 0 0 0 0 0 0 0 PRESSAVG: 227500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227500 0 0 0 0 0 0 0 0 0 TIMING: 227500 CPU: 32310.7, 0.14155/step Wall: 32345.2, 0.141531/step, 10.7131 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 227500 225.0230 730.1004 296.1591 37.1256 -22616.3493 1516.1936 4.2055 0.0000 4276.3783 -15531.1638 308.2391 -15512.8281 -15513.1440 311.6405 PRESSURE: 227550 0 0 0 0 0 0 0 0 0 GPRESSURE: 227550 0 0 0 0 0 0 0 0 0 PRESSAVG: 227550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227550 0 0 0 0 0 0 0 0 0 ENERGY: 227550 242.2220 718.7456 303.6760 42.0467 -22808.0955 1652.0115 2.1417 0.0000 4314.7940 -15532.4581 311.0081 -15514.2100 -15513.8387 311.6444 PRESSURE: 227600 0 0 0 0 0 0 0 0 0 GPRESSURE: 227600 0 0 0 0 0 0 0 0 0 PRESSAVG: 227600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227600 0 0 0 0 0 0 0 0 0 ENERGY: 227600 235.4290 687.3199 317.5824 47.9535 -22835.4558 1673.0728 4.2907 0.0000 4337.2975 -15532.5099 312.6302 -15514.1653 -15514.0315 310.2310 PRESSURE: 227650 0 0 0 0 0 0 0 0 0 GPRESSURE: 227650 0 0 0 0 0 0 0 0 0 PRESSAVG: 227650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227650 0 0 0 0 0 0 0 0 0 ENERGY: 227650 229.3913 701.9299 314.2869 30.1574 -22749.8628 1608.2799 4.2298 0.0000 4329.6035 -15531.9840 312.0756 -15513.5839 -15513.3887 311.3299 PRESSURE: 227700 0 0 0 0 0 0 0 0 0 GPRESSURE: 227700 0 0 0 0 0 0 0 0 0 PRESSAVG: 227700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227700 0 0 0 0 0 0 0 0 0 ENERGY: 227700 229.5027 726.7823 307.9151 41.3538 -22789.8096 1599.6982 3.3481 0.0000 4349.4516 -15531.7580 313.5062 -15513.2038 -15513.7002 314.7731 PRESSURE: 227750 0 0 0 0 0 0 0 0 0 GPRESSURE: 227750 0 0 0 0 0 0 0 0 0 PRESSAVG: 227750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227750 0 0 0 0 0 0 0 0 0 ENERGY: 227750 224.1775 705.7005 315.3537 36.7987 -22858.8385 1624.2117 4.6295 0.0000 4414.8098 -15533.1570 318.2172 -15515.0764 -15513.7422 314.6991 PRESSURE: 227800 0 0 0 0 0 0 0 0 0 GPRESSURE: 227800 0 0 0 0 0 0 0 0 0 PRESSAVG: 227800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227800 0 0 0 0 0 0 0 0 0 ENERGY: 227800 225.5082 717.1320 287.8346 41.6969 -22837.9565 1681.0250 4.7591 0.0000 4347.2605 -15532.7401 313.3483 -15514.4477 -15513.6149 315.7352 PRESSURE: 227850 0 0 0 0 0 0 0 0 0 GPRESSURE: 227850 0 0 0 0 0 0 0 0 0 PRESSAVG: 227850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227850 0 0 0 0 0 0 0 0 0 ENERGY: 227850 240.3085 709.8729 300.7682 49.2239 -22924.7963 1687.7302 5.6337 0.0000 4399.3809 -15531.8780 317.1051 -15513.4320 -15513.5168 315.4809 PRESSURE: 227900 0 0 0 0 0 0 0 0 0 GPRESSURE: 227900 0 0 0 0 0 0 0 0 0 PRESSAVG: 227900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227900 0 0 0 0 0 0 0 0 0 ENERGY: 227900 224.5951 716.6934 297.4563 40.5817 -22846.6688 1618.7721 3.4392 0.0000 4413.0569 -15532.0740 318.0909 -15513.8040 -15513.6767 318.7071 PRESSURE: 227950 0 0 0 0 0 0 0 0 0 GPRESSURE: 227950 0 0 0 0 0 0 0 0 0 PRESSAVG: 227950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227950 0 0 0 0 0 0 0 0 0 ENERGY: 227950 249.9763 702.5985 303.5516 33.5386 -22870.6284 1652.0992 6.1403 0.0000 4390.3181 -15532.4059 316.4518 -15514.1032 -15513.8979 314.8538 PRESSURE: 228000 0 0 0 0 0 0 0 0 0 GPRESSURE: 228000 0 0 0 0 0 0 0 0 0 PRESSAVG: 228000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228000 0 0 0 0 0 0 0 0 0 TIMING: 228000 CPU: 32381.5, 0.141652/step Wall: 32416, 0.141632/step, 10.7011 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 228000 243.4757 700.1391 281.9876 36.6735 -22758.1888 1625.3240 7.1516 0.0000 4331.6891 -15531.7482 312.2259 -15513.1593 -15513.4964 313.8575 PRESSURE: 228050 0 0 0 0 0 0 0 0 0 GPRESSURE: 228050 0 0 0 0 0 0 0 0 0 PRESSAVG: 228050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228050 0 0 0 0 0 0 0 0 0 ENERGY: 228050 244.5148 734.2822 283.0396 39.1145 -22679.0902 1517.8195 7.3074 0.0000 4321.5989 -15531.4133 311.4986 -15513.1338 -15513.1694 315.1432 PRESSURE: 228100 0 0 0 0 0 0 0 0 0 GPRESSURE: 228100 0 0 0 0 0 0 0 0 0 PRESSAVG: 228100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228100 0 0 0 0 0 0 0 0 0 ENERGY: 228100 223.7222 701.9907 290.5748 38.5763 -22685.2412 1572.5552 4.4354 0.0000 4322.1386 -15531.2481 311.5375 -15512.8241 -15513.5243 312.9096 PRESSURE: 228150 0 0 0 0 0 0 0 0 0 GPRESSURE: 228150 0 0 0 0 0 0 0 0 0 PRESSAVG: 228150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228150 0 0 0 0 0 0 0 0 0 ENERGY: 228150 229.3600 697.8725 297.3087 42.2117 -22668.8051 1510.6875 4.4217 0.0000 4354.6189 -15532.3242 313.8787 -15514.1706 -15513.6805 315.5434 PRESSURE: 228200 0 0 0 0 0 0 0 0 0 GPRESSURE: 228200 0 0 0 0 0 0 0 0 0 PRESSAVG: 228200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228200 0 0 0 0 0 0 0 0 0 ENERGY: 228200 258.2890 725.9282 311.7231 43.7581 -22941.3784 1708.3506 5.2349 0.0000 4356.2869 -15531.8075 313.9989 -15513.1060 -15513.9122 314.6930 PRESSURE: 228250 0 0 0 0 0 0 0 0 0 GPRESSURE: 228250 0 0 0 0 0 0 0 0 0 PRESSAVG: 228250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228250 0 0 0 0 0 0 0 0 0 ENERGY: 228250 231.1672 703.1864 311.6321 42.3817 -22905.7667 1666.0418 3.4100 0.0000 4415.5116 -15532.4360 318.2678 -15513.9309 -15513.6417 316.1475 PRESSURE: 228300 0 0 0 0 0 0 0 0 0 GPRESSURE: 228300 0 0 0 0 0 0 0 0 0 PRESSAVG: 228300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228300 0 0 0 0 0 0 0 0 0 ENERGY: 228300 223.4566 733.0140 290.3664 43.0873 -22751.6697 1605.6325 1.8010 0.0000 4323.4856 -15530.8264 311.6346 -15511.9943 -15513.4098 316.8237 PRESSURE: 228350 0 0 0 0 0 0 0 0 0 GPRESSURE: 228350 0 0 0 0 0 0 0 0 0 PRESSAVG: 228350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228350 0 0 0 0 0 0 0 0 0 ENERGY: 228350 228.7434 698.1440 288.8902 39.0629 -22806.5969 1644.5172 3.1363 0.0000 4371.5808 -15532.5221 315.1013 -15514.2255 -15513.6432 314.9849 PRESSURE: 228400 0 0 0 0 0 0 0 0 0 GPRESSURE: 228400 0 0 0 0 0 0 0 0 0 PRESSAVG: 228400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228400 0 0 0 0 0 0 0 0 0 ENERGY: 228400 236.2719 701.3720 297.3343 39.5513 -22763.1281 1541.3584 5.3525 0.0000 4409.5139 -15532.3739 317.8355 -15513.9304 -15513.2995 317.3564 PRESSURE: 228450 0 0 0 0 0 0 0 0 0 GPRESSURE: 228450 0 0 0 0 0 0 0 0 0 PRESSAVG: 228450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228450 0 0 0 0 0 0 0 0 0 ENERGY: 228450 258.6410 681.1603 300.8155 38.1288 -22790.9372 1553.9850 3.5442 0.0000 4422.9598 -15531.7026 318.8046 -15513.0160 -15513.5937 316.8188 PRESSURE: 228500 0 0 0 0 0 0 0 0 0 GPRESSURE: 228500 0 0 0 0 0 0 0 0 0 PRESSAVG: 228500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228500 0 0 0 0 0 0 0 0 0 TIMING: 228500 CPU: 32453.2, 0.143348/step Wall: 32488, 0.143964/step, 10.8573 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 228500 257.3576 722.8992 290.4371 40.5811 -22833.5481 1658.7317 6.0514 0.0000 4326.9640 -15530.5260 311.8853 -15511.3480 -15513.4985 316.3846 PRESSURE: 228550 0 0 0 0 0 0 0 0 0 GPRESSURE: 228550 0 0 0 0 0 0 0 0 0 PRESSAVG: 228550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228550 0 0 0 0 0 0 0 0 0 ENERGY: 228550 209.4598 727.3722 300.9555 34.9217 -22544.2796 1461.4305 3.7428 0.0000 4275.0016 -15531.3954 308.1399 -15512.6715 -15513.2387 314.7684 PRESSURE: 228600 0 0 0 0 0 0 0 0 0 GPRESSURE: 228600 0 0 0 0 0 0 0 0 0 PRESSAVG: 228600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228600 0 0 0 0 0 0 0 0 0 ENERGY: 228600 257.6092 673.0539 295.3712 37.4397 -22699.5131 1472.2779 5.3539 0.0000 4424.8069 -15533.6002 318.9378 -15515.5015 -15514.0605 312.5184 PRESSURE: 228650 0 0 0 0 0 0 0 0 0 GPRESSURE: 228650 0 0 0 0 0 0 0 0 0 PRESSAVG: 228650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228650 0 0 0 0 0 0 0 0 0 ENERGY: 228650 228.6124 740.5600 303.0684 43.3338 -22765.3395 1587.0245 4.5212 0.0000 4327.0465 -15531.1727 311.8913 -15512.0142 -15513.7262 313.7143 PRESSURE: 228700 0 0 0 0 0 0 0 0 0 GPRESSURE: 228700 0 0 0 0 0 0 0 0 0 PRESSAVG: 228700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228700 0 0 0 0 0 0 0 0 0 ENERGY: 228700 249.2415 715.9071 306.9863 36.1499 -22859.1892 1629.2039 4.4435 0.0000 4385.9335 -15531.3236 316.1358 -15512.1751 -15513.4028 317.0807 PRESSURE: 228750 0 0 0 0 0 0 0 0 0 GPRESSURE: 228750 0 0 0 0 0 0 0 0 0 PRESSAVG: 228750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228750 0 0 0 0 0 0 0 0 0 ENERGY: 228750 222.1657 705.4631 290.3783 43.7219 -22840.4132 1599.6598 2.3950 0.0000 4443.1297 -15533.4994 320.2585 -15515.0273 -15513.9979 315.4165 PRESSURE: 228800 0 0 0 0 0 0 0 0 0 GPRESSURE: 228800 0 0 0 0 0 0 0 0 0 PRESSAVG: 228800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228800 0 0 0 0 0 0 0 0 0 ENERGY: 228800 256.6000 709.7424 299.2251 41.5617 -22767.0933 1586.5564 5.6582 0.0000 4336.2441 -15531.5055 312.5542 -15512.5789 -15513.5398 316.1540 PRESSURE: 228850 0 0 0 0 0 0 0 0 0 GPRESSURE: 228850 0 0 0 0 0 0 0 0 0 PRESSAVG: 228850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228850 0 0 0 0 0 0 0 0 0 ENERGY: 228850 249.8932 720.6604 295.8049 37.1135 -22831.4925 1566.7825 6.0273 0.0000 4423.1131 -15532.0975 318.8157 -15513.4986 -15513.6314 315.1353 PRESSURE: 228900 0 0 0 0 0 0 0 0 0 GPRESSURE: 228900 0 0 0 0 0 0 0 0 0 PRESSAVG: 228900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228900 0 0 0 0 0 0 0 0 0 ENERGY: 228900 231.6218 708.1585 302.2070 39.7404 -22709.4922 1543.7675 3.3654 0.0000 4347.5220 -15533.1097 313.3671 -15514.8489 -15513.6273 313.9922 PRESSURE: 228950 0 0 0 0 0 0 0 0 0 GPRESSURE: 228950 0 0 0 0 0 0 0 0 0 PRESSAVG: 228950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228950 0 0 0 0 0 0 0 0 0 ENERGY: 228950 222.1683 706.9608 302.1135 36.7358 -22727.3801 1581.7281 5.7327 0.0000 4336.9862 -15534.9549 312.6077 -15517.2498 -15513.9940 314.3241 PRESSURE: 229000 0 0 0 0 0 0 0 0 0 GPRESSURE: 229000 0 0 0 0 0 0 0 0 0 PRESSAVG: 229000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229000 0 0 0 0 0 0 0 0 0 TIMING: 229000 CPU: 32524.6, 0.142844/step Wall: 32559.4, 0.142834/step, 10.7522 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 229000 230.1567 686.8209 302.5147 36.9884 -22602.6355 1499.6152 2.4182 0.0000 4311.7034 -15532.4181 310.7853 -15513.8266 -15513.7611 313.0253 PRESSURE: 229050 0 0 0 0 0 0 0 0 0 GPRESSURE: 229050 0 0 0 0 0 0 0 0 0 PRESSAVG: 229050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229050 0 0 0 0 0 0 0 0 0 ENERGY: 229050 243.0813 729.8365 299.9187 42.0401 -22865.7340 1619.4866 2.0543 0.0000 4396.7072 -15532.6093 316.9124 -15514.1384 -15513.3767 314.2930 PRESSURE: 229100 0 0 0 0 0 0 0 0 0 GPRESSURE: 229100 0 0 0 0 0 0 0 0 0 PRESSAVG: 229100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229100 0 0 0 0 0 0 0 0 0 ENERGY: 229100 247.2185 728.2397 298.4479 40.1284 -22798.9252 1601.3581 5.7486 0.0000 4345.0400 -15532.7441 313.1882 -15514.6072 -15513.1121 314.7516 PRESSURE: 229150 0 0 0 0 0 0 0 0 0 GPRESSURE: 229150 0 0 0 0 0 0 0 0 0 PRESSAVG: 229150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229150 0 0 0 0 0 0 0 0 0 ENERGY: 229150 244.2405 728.4472 290.9984 40.5684 -22732.6181 1507.1155 7.7018 0.0000 4382.1370 -15531.4092 315.8622 -15512.5478 -15514.0324 313.5807 PRESSURE: 229200 0 0 0 0 0 0 0 0 0 GPRESSURE: 229200 0 0 0 0 0 0 0 0 0 PRESSAVG: 229200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229200 0 0 0 0 0 0 0 0 0 ENERGY: 229200 243.9077 692.4090 300.5684 42.1287 -22858.0867 1564.3289 5.7691 0.0000 4474.3752 -15534.5997 322.5106 -15516.7515 -15513.8838 314.5473 PRESSURE: 229250 0 0 0 0 0 0 0 0 0 GPRESSURE: 229250 0 0 0 0 0 0 0 0 0 PRESSAVG: 229250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229250 0 0 0 0 0 0 0 0 0 ENERGY: 229250 245.8926 725.9000 303.5414 46.5160 -22801.3849 1634.8510 5.8404 0.0000 4307.6485 -15531.1950 310.4931 -15512.2117 -15513.6302 314.7523 PRESSURE: 229300 0 0 0 0 0 0 0 0 0 GPRESSURE: 229300 0 0 0 0 0 0 0 0 0 PRESSAVG: 229300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229300 0 0 0 0 0 0 0 0 0 ENERGY: 229300 221.2904 709.6766 305.5636 42.6145 -22700.5937 1550.9373 2.0311 0.0000 4336.8630 -15531.6172 312.5988 -15512.8865 -15513.3684 313.8660 PRESSURE: 229350 0 0 0 0 0 0 0 0 0 GPRESSURE: 229350 0 0 0 0 0 0 0 0 0 PRESSAVG: 229350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229350 0 0 0 0 0 0 0 0 0 ENERGY: 229350 240.2545 723.8315 290.8269 43.3751 -22783.8807 1586.9925 3.1608 0.0000 4362.3271 -15533.1123 314.4343 -15514.8215 -15513.3811 314.3718 PRESSURE: 229400 0 0 0 0 0 0 0 0 0 GPRESSURE: 229400 0 0 0 0 0 0 0 0 0 PRESSAVG: 229400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229400 0 0 0 0 0 0 0 0 0 ENERGY: 229400 241.9084 747.0114 293.8098 37.5324 -22947.0550 1701.1868 4.0354 0.0000 4391.1285 -15530.4422 316.5103 -15511.0991 -15513.1582 316.2387 PRESSURE: 229450 0 0 0 0 0 0 0 0 0 GPRESSURE: 229450 0 0 0 0 0 0 0 0 0 PRESSAVG: 229450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229450 0 0 0 0 0 0 0 0 0 ENERGY: 229450 244.8722 735.3610 300.0713 44.3065 -22701.3735 1507.6346 2.8236 0.0000 4334.6499 -15531.6544 312.4393 -15512.9126 -15513.1383 315.2198 PRESSURE: 229500 0 0 0 0 0 0 0 0 0 GPRESSURE: 229500 0 0 0 0 0 0 0 0 0 PRESSAVG: 229500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229500 0 0 0 0 0 0 0 0 0 TIMING: 229500 CPU: 32595.6, 0.14191/step Wall: 32630.4, 0.141891/step, 10.6615 hours remaining, 23656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 229500 241.7994 726.1119 287.3980 41.5204 -22584.1141 1427.0173 5.3485 0.0000 4322.4371 -15532.4816 311.5590 -15514.3383 -15513.2796 311.4595 PRESSURE: 229550 0 0 0 0 0 0 0 0 0 GPRESSURE: 229550 0 0 0 0 0 0 0 0 0 PRESSAVG: 229550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229550 0 0 0 0 0 0 0 0 0 ENERGY: 229550 240.7755 701.4151 291.1015 44.7163 -22848.2098 1689.9331 3.8972 0.0000 4344.3759 -15531.9952 313.1404 -15513.5029 -15513.6338 314.4466 PRESSURE: 229600 0 0 0 0 0 0 0 0 0 GPRESSURE: 229600 0 0 0 0 0 0 0 0 0 PRESSAVG: 229600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229600 0 0 0 0 0 0 0 0 0 ENERGY: 229600 254.7073 691.6508 306.9268 42.6613 -22696.9870 1530.9302 4.5527 0.0000 4333.1339 -15532.4242 312.3300 -15514.1545 -15513.0786 314.2689 PRESSURE: 229650 0 0 0 0 0 0 0 0 0 GPRESSURE: 229650 0 0 0 0 0 0 0 0 0 PRESSAVG: 229650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229650 0 0 0 0 0 0 0 0 0 ENERGY: 229650 242.7475 723.5055 296.8669 45.3502 -22741.4842 1556.7402 7.3418 0.0000 4336.6252 -15532.3069 312.5817 -15514.0313 -15513.0531 312.2369 PRESSURE: 229700 0 0 0 0 0 0 0 0 0 GPRESSURE: 229700 0 0 0 0 0 0 0 0 0 PRESSAVG: 229700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229700 0 0 0 0 0 0 0 0 0 ENERGY: 229700 250.1626 703.7100 297.9639 40.6920 -22688.2155 1516.9487 4.2415 0.0000 4341.9508 -15532.5460 312.9656 -15514.2650 -15513.5164 312.5214 PRESSURE: 229750 0 0 0 0 0 0 0 0 0 GPRESSURE: 229750 0 0 0 0 0 0 0 0 0 PRESSAVG: 229750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229750 0 0 0 0 0 0 0 0 0 ENERGY: 229750 217.5000 709.6199 306.5377 46.1076 -22883.5994 1741.7982 3.9580 0.0000 4325.0816 -15532.9964 311.7496 -15514.7567 -15513.5343 313.6132 PRESSURE: 229800 0 0 0 0 0 0 0 0 0 GPRESSURE: 229800 0 0 0 0 0 0 0 0 0 PRESSAVG: 229800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229800 0 0 0 0 0 0 0 0 0 ENERGY: 229800 236.5859 741.0060 296.8556 38.4956 -23028.1122 1789.9915 2.3795 0.0000 4390.1431 -15532.6551 316.4392 -15514.1352 -15513.5922 318.3658 PRESSURE: 229850 0 0 0 0 0 0 0 0 0 GPRESSURE: 229850 0 0 0 0 0 0 0 0 0 PRESSAVG: 229850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229850 0 0 0 0 0 0 0 0 0 ENERGY: 229850 256.0459 730.4068 279.7599 38.9424 -22794.0588 1590.5882 1.4248 0.0000 4365.3578 -15531.5329 314.6527 -15512.6950 -15513.5467 315.5086 PRESSURE: 229900 0 0 0 0 0 0 0 0 0 GPRESSURE: 229900 0 0 0 0 0 0 0 0 0 PRESSAVG: 229900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229900 0 0 0 0 0 0 0 0 0 ENERGY: 229900 244.0558 695.4061 296.9517 38.4345 -22765.8854 1548.2588 3.4320 0.0000 4406.0739 -15533.2726 317.5875 -15515.2692 -15513.4013 314.3267 PRESSURE: 229950 0 0 0 0 0 0 0 0 0 GPRESSURE: 229950 0 0 0 0 0 0 0 0 0 PRESSAVG: 229950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229950 0 0 0 0 0 0 0 0 0 ENERGY: 229950 234.6703 709.3356 301.1445 42.3417 -22661.8795 1455.3049 2.6774 0.0000 4384.4105 -15531.9947 316.0260 -15513.7019 -15513.3418 315.6283 PRESSURE: 230000 0 0 0 0 0 0 0 0 0 GPRESSURE: 230000 0 0 0 0 0 0 0 0 0 PRESSAVG: 230000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230000 0 0 0 0 0 0 0 0 0 TIMING: 230000 CPU: 32666.6, 0.14198/step Wall: 32701.4, 0.141959/step, 10.6469 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 230000 253.3272 714.0271 283.8228 35.8079 -22765.9254 1547.5850 5.0671 0.0000 4394.5921 -15531.6962 316.7599 -15513.1998 -15513.6061 314.5058 PRESSURE: 230050 0 0 0 0 0 0 0 0 0 GPRESSURE: 230050 0 0 0 0 0 0 0 0 0 PRESSAVG: 230050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230050 0 0 0 0 0 0 0 0 0 ENERGY: 230050 235.2725 732.2044 307.6749 40.6429 -22998.6107 1686.4655 4.6726 0.0000 4458.8710 -15532.8068 321.3931 -15514.3919 -15514.1182 317.1710 PRESSURE: 230100 0 0 0 0 0 0 0 0 0 GPRESSURE: 230100 0 0 0 0 0 0 0 0 0 PRESSAVG: 230100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230100 0 0 0 0 0 0 0 0 0 ENERGY: 230100 254.3763 705.3203 312.3731 40.9863 -22766.7210 1653.3798 3.7729 0.0000 4263.8439 -15532.6685 307.3356 -15514.4583 -15513.3740 314.6499 PRESSURE: 230150 0 0 0 0 0 0 0 0 0 GPRESSURE: 230150 0 0 0 0 0 0 0 0 0 PRESSAVG: 230150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230150 0 0 0 0 0 0 0 0 0 ENERGY: 230150 228.0602 768.3090 293.0807 42.2012 -22907.7961 1651.4154 3.1326 0.0000 4390.4329 -15531.1640 316.4601 -15512.3286 -15513.6365 314.0841 PRESSURE: 230200 0 0 0 0 0 0 0 0 0 GPRESSURE: 230200 0 0 0 0 0 0 0 0 0 PRESSAVG: 230200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230200 0 0 0 0 0 0 0 0 0 ENERGY: 230200 245.8043 737.0780 306.7157 32.0758 -22818.3513 1630.3542 3.4776 0.0000 4333.0629 -15529.7827 312.3249 -15510.5761 -15513.1220 317.1416 PRESSURE: 230250 0 0 0 0 0 0 0 0 0 GPRESSURE: 230250 0 0 0 0 0 0 0 0 0 PRESSAVG: 230250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230250 0 0 0 0 0 0 0 0 0 ENERGY: 230250 234.1983 725.6559 327.6558 53.3355 -22857.9534 1623.9635 4.3060 0.0000 4356.8646 -15531.9739 314.0405 -15513.4391 -15513.4154 314.5842 PRESSURE: 230300 0 0 0 0 0 0 0 0 0 GPRESSURE: 230300 0 0 0 0 0 0 0 0 0 PRESSAVG: 230300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230300 0 0 0 0 0 0 0 0 0 ENERGY: 230300 233.7767 742.9863 289.4428 45.3394 -22860.1285 1654.6223 5.9955 0.0000 4356.1841 -15531.7813 313.9915 -15513.2754 -15513.4244 317.8433 PRESSURE: 230350 0 0 0 0 0 0 0 0 0 GPRESSURE: 230350 0 0 0 0 0 0 0 0 0 PRESSAVG: 230350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230350 0 0 0 0 0 0 0 0 0 ENERGY: 230350 244.7131 755.9347 292.8083 55.2662 -22707.9579 1555.1261 5.5236 0.0000 4268.5959 -15529.9900 307.6782 -15510.9048 -15513.2783 314.8868 PRESSURE: 230400 0 0 0 0 0 0 0 0 0 GPRESSURE: 230400 0 0 0 0 0 0 0 0 0 PRESSAVG: 230400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230400 0 0 0 0 0 0 0 0 0 ENERGY: 230400 235.6994 703.1108 287.3969 43.9660 -22943.3011 1758.5823 8.9889 0.0000 4371.7903 -15533.7665 315.1164 -15515.4346 -15514.3126 313.6165 PRESSURE: 230450 0 0 0 0 0 0 0 0 0 GPRESSURE: 230450 0 0 0 0 0 0 0 0 0 PRESSAVG: 230450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230450 0 0 0 0 0 0 0 0 0 ENERGY: 230450 224.0011 701.0179 295.2874 37.5494 -22830.1589 1687.3139 10.9544 0.0000 4340.7119 -15533.3229 312.8763 -15515.1454 -15513.3057 314.6999 PRESSURE: 230500 0 0 0 0 0 0 0 0 0 GPRESSURE: 230500 0 0 0 0 0 0 0 0 0 PRESSAVG: 230500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230500 0 0 0 0 0 0 0 0 0 TIMING: 230500 CPU: 32737.7, 0.142236/step Wall: 32772.8, 0.142899/step, 10.6976 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 230500 252.1946 707.2573 303.2689 41.1754 -22710.4749 1503.3619 4.4363 0.0000 4366.7694 -15532.0111 314.7545 -15513.1611 -15514.2849 312.8193 PRESSURE: 230550 0 0 0 0 0 0 0 0 0 GPRESSURE: 230550 0 0 0 0 0 0 0 0 0 PRESSAVG: 230550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230550 0 0 0 0 0 0 0 0 0 ENERGY: 230550 224.8328 749.4932 307.3502 45.0171 -22784.9064 1546.3264 3.7867 0.0000 4375.0212 -15533.0787 315.3493 -15514.6165 -15513.7093 313.1631 PRESSURE: 230600 0 0 0 0 0 0 0 0 0 GPRESSURE: 230600 0 0 0 0 0 0 0 0 0 PRESSAVG: 230600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230600 0 0 0 0 0 0 0 0 0 ENERGY: 230600 241.8057 733.6559 293.7729 42.0472 -22801.3047 1597.5471 6.5193 0.0000 4353.3970 -15532.5595 313.7906 -15513.9990 -15513.7878 313.4707 PRESSURE: 230650 0 0 0 0 0 0 0 0 0 GPRESSURE: 230650 0 0 0 0 0 0 0 0 0 PRESSAVG: 230650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230650 0 0 0 0 0 0 0 0 0 ENERGY: 230650 235.9205 732.0332 282.6461 45.5957 -22947.1685 1603.4586 6.0484 0.0000 4508.4644 -15533.0016 324.9678 -15514.5560 -15513.5902 316.8363 PRESSURE: 230700 0 0 0 0 0 0 0 0 0 GPRESSURE: 230700 0 0 0 0 0 0 0 0 0 PRESSAVG: 230700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230700 0 0 0 0 0 0 0 0 0 ENERGY: 230700 239.5428 740.6210 291.6351 42.9799 -22825.6355 1621.5887 7.6409 0.0000 4350.0579 -15531.5692 313.5499 -15512.7534 -15513.5086 315.2869 PRESSURE: 230750 0 0 0 0 0 0 0 0 0 GPRESSURE: 230750 0 0 0 0 0 0 0 0 0 PRESSAVG: 230750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230750 0 0 0 0 0 0 0 0 0 ENERGY: 230750 221.4159 713.1353 304.2985 39.6799 -22634.6789 1478.5852 2.4128 0.0000 4342.4630 -15532.6883 313.0025 -15514.2507 -15513.7021 313.0013 PRESSURE: 230800 0 0 0 0 0 0 0 0 0 GPRESSURE: 230800 0 0 0 0 0 0 0 0 0 PRESSAVG: 230800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230800 0 0 0 0 0 0 0 0 0 ENERGY: 230800 250.2631 696.1932 305.2239 37.5271 -22705.0313 1631.1436 3.4986 0.0000 4251.0023 -15530.1794 306.4100 -15510.9867 -15513.2818 310.4715 PRESSURE: 230850 0 0 0 0 0 0 0 0 0 GPRESSURE: 230850 0 0 0 0 0 0 0 0 0 PRESSAVG: 230850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230850 0 0 0 0 0 0 0 0 0 ENERGY: 230850 254.8029 720.6541 308.2991 38.5573 -22871.0131 1654.7135 5.6840 0.0000 4357.1754 -15531.1266 314.0629 -15511.9357 -15513.6154 312.0097 PRESSURE: 230900 0 0 0 0 0 0 0 0 0 GPRESSURE: 230900 0 0 0 0 0 0 0 0 0 PRESSAVG: 230900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230900 0 0 0 0 0 0 0 0 0 ENERGY: 230900 236.8944 735.8730 306.5649 36.2924 -22867.4344 1609.2143 1.9929 0.0000 4409.7407 -15530.8618 317.8518 -15511.7836 -15513.1442 315.2711 PRESSURE: 230950 0 0 0 0 0 0 0 0 0 GPRESSURE: 230950 0 0 0 0 0 0 0 0 0 PRESSAVG: 230950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230950 0 0 0 0 0 0 0 0 0 ENERGY: 230950 222.4329 734.2507 294.0266 38.4773 -22750.4496 1549.1364 3.4953 0.0000 4377.4820 -15531.1484 315.5266 -15512.4778 -15513.1444 315.8428 PRESSURE: 231000 0 0 0 0 0 0 0 0 0 GPRESSURE: 231000 0 0 0 0 0 0 0 0 0 PRESSAVG: 231000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231000 0 0 0 0 0 0 0 0 0 TIMING: 231000 CPU: 32808.3, 0.141133/step Wall: 32843.4, 0.141113/step, 10.5443 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 231000 231.2910 720.6167 294.0875 34.2545 -22980.7316 1724.4962 1.8241 0.0000 4443.1578 -15531.0039 320.2605 -15512.1195 -15513.6030 317.1333 PRESSURE: 231050 0 0 0 0 0 0 0 0 0 GPRESSURE: 231050 0 0 0 0 0 0 0 0 0 PRESSAVG: 231050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231050 0 0 0 0 0 0 0 0 0 ENERGY: 231050 239.0554 709.8087 300.9614 44.1818 -22759.3466 1600.6984 1.8400 0.0000 4331.3749 -15531.4259 312.2032 -15512.7517 -15513.4625 317.7679 PRESSURE: 231100 0 0 0 0 0 0 0 0 0 GPRESSURE: 231100 0 0 0 0 0 0 0 0 0 PRESSAVG: 231100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231100 0 0 0 0 0 0 0 0 0 ENERGY: 231100 238.5584 742.0314 277.7936 39.7324 -22743.8696 1496.4027 4.1468 0.0000 4413.3120 -15531.8923 318.1092 -15513.1276 -15513.9694 314.8957 PRESSURE: 231150 0 0 0 0 0 0 0 0 0 GPRESSURE: 231150 0 0 0 0 0 0 0 0 0 PRESSAVG: 231150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231150 0 0 0 0 0 0 0 0 0 ENERGY: 231150 228.1095 717.0316 296.1762 47.9065 -22685.5668 1527.9719 2.3065 0.0000 4335.9929 -15530.0716 312.5361 -15510.9139 -15513.2982 314.8267 PRESSURE: 231200 0 0 0 0 0 0 0 0 0 GPRESSURE: 231200 0 0 0 0 0 0 0 0 0 PRESSAVG: 231200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231200 0 0 0 0 0 0 0 0 0 ENERGY: 231200 248.2877 690.3974 308.2718 41.0119 -22786.5521 1563.1483 4.9048 0.0000 4397.4125 -15533.1178 316.9632 -15514.8604 -15514.0001 314.8281 PRESSURE: 231250 0 0 0 0 0 0 0 0 0 GPRESSURE: 231250 0 0 0 0 0 0 0 0 0 PRESSAVG: 231250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231250 0 0 0 0 0 0 0 0 0 ENERGY: 231250 231.9020 694.3198 302.1329 43.3306 -22923.1557 1640.9323 6.0685 0.0000 4470.5235 -15533.9461 322.2330 -15515.9910 -15513.7457 315.9446 PRESSURE: 231300 0 0 0 0 0 0 0 0 0 GPRESSURE: 231300 0 0 0 0 0 0 0 0 0 PRESSAVG: 231300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231300 0 0 0 0 0 0 0 0 0 ENERGY: 231300 255.7176 689.8252 280.1012 45.2780 -22681.5245 1556.7994 3.5830 0.0000 4318.7154 -15531.5048 311.2908 -15512.8984 -15513.0882 317.7396 PRESSURE: 231350 0 0 0 0 0 0 0 0 0 GPRESSURE: 231350 0 0 0 0 0 0 0 0 0 PRESSAVG: 231350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231350 0 0 0 0 0 0 0 0 0 ENERGY: 231350 246.6259 673.5515 293.8339 45.5460 -22725.3391 1578.9410 3.9595 0.0000 4350.0039 -15532.8773 313.5460 -15514.7115 -15513.5700 315.1663 PRESSURE: 231400 0 0 0 0 0 0 0 0 0 GPRESSURE: 231400 0 0 0 0 0 0 0 0 0 PRESSAVG: 231400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231400 0 0 0 0 0 0 0 0 0 ENERGY: 231400 238.7738 687.0308 297.6693 41.1931 -22846.2987 1647.0993 5.1196 0.0000 4396.2423 -15533.1706 316.8789 -15514.8310 -15513.9413 313.3943 PRESSURE: 231450 0 0 0 0 0 0 0 0 0 GPRESSURE: 231450 0 0 0 0 0 0 0 0 0 PRESSAVG: 231450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231450 0 0 0 0 0 0 0 0 0 ENERGY: 231450 244.1782 670.4987 315.3242 49.8202 -22907.2345 1668.1485 1.4686 0.0000 4425.2124 -15532.5837 318.9670 -15514.2393 -15513.7275 316.2850 PRESSURE: 231500 0 0 0 0 0 0 0 0 0 GPRESSURE: 231500 0 0 0 0 0 0 0 0 0 PRESSAVG: 231500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231500 0 0 0 0 0 0 0 0 0 TIMING: 231500 CPU: 32879.5, 0.142432/step Wall: 32914.6, 0.142411/step, 10.6215 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 231500 249.6775 696.6786 293.4371 38.6046 -22838.4534 1673.5192 3.4453 0.0000 4353.0861 -15530.0048 313.7682 -15510.6513 -15513.6950 315.3976 PRESSURE: 231550 0 0 0 0 0 0 0 0 0 GPRESSURE: 231550 0 0 0 0 0 0 0 0 0 PRESSAVG: 231550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231550 0 0 0 0 0 0 0 0 0 ENERGY: 231550 258.0251 714.3976 293.1288 39.6084 -22889.9188 1664.7970 5.2287 0.0000 4382.5908 -15532.1424 315.8949 -15513.5552 -15513.5770 316.2686 PRESSURE: 231600 0 0 0 0 0 0 0 0 0 GPRESSURE: 231600 0 0 0 0 0 0 0 0 0 PRESSAVG: 231600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231600 0 0 0 0 0 0 0 0 0 ENERGY: 231600 261.3044 723.2198 299.9900 45.0889 -22893.9595 1629.9377 2.7143 0.0000 4399.9171 -15531.7875 317.1437 -15512.9327 -15513.7084 317.1396 PRESSURE: 231650 0 0 0 0 0 0 0 0 0 GPRESSURE: 231650 0 0 0 0 0 0 0 0 0 PRESSAVG: 231650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231650 0 0 0 0 0 0 0 0 0 ENERGY: 231650 243.3793 700.0982 303.4010 37.4973 -22757.7680 1497.3698 5.0607 0.0000 4437.0252 -15533.9366 319.8185 -15515.7555 -15514.0033 315.7180 PRESSURE: 231700 0 0 0 0 0 0 0 0 0 GPRESSURE: 231700 0 0 0 0 0 0 0 0 0 PRESSAVG: 231700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231700 0 0 0 0 0 0 0 0 0 ENERGY: 231700 244.2819 719.8166 298.3319 44.7052 -22785.9646 1612.7315 4.4886 0.0000 4330.2929 -15531.3159 312.1253 -15512.4704 -15513.0514 315.5211 PRESSURE: 231750 0 0 0 0 0 0 0 0 0 GPRESSURE: 231750 0 0 0 0 0 0 0 0 0 PRESSAVG: 231750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231750 0 0 0 0 0 0 0 0 0 ENERGY: 231750 228.0196 699.7094 309.4257 46.2154 -22772.9798 1629.5695 4.6256 0.0000 4322.7260 -15532.6886 311.5798 -15514.3022 -15513.3949 313.9169 PRESSURE: 231800 0 0 0 0 0 0 0 0 0 GPRESSURE: 231800 0 0 0 0 0 0 0 0 0 PRESSAVG: 231800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231800 0 0 0 0 0 0 0 0 0 ENERGY: 231800 249.4830 685.1253 308.2198 40.0046 -22852.6466 1613.4648 5.8310 0.0000 4416.7338 -15533.7844 318.3559 -15515.8859 -15513.6533 313.0904 PRESSURE: 231850 0 0 0 0 0 0 0 0 0 GPRESSURE: 231850 0 0 0 0 0 0 0 0 0 PRESSAVG: 231850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231850 0 0 0 0 0 0 0 0 0 ENERGY: 231850 237.6101 708.6207 303.3967 52.9873 -22862.2880 1577.4405 5.3073 0.0000 4445.2136 -15531.7118 320.4087 -15513.2310 -15513.4457 315.4908 PRESSURE: 231900 0 0 0 0 0 0 0 0 0 GPRESSURE: 231900 0 0 0 0 0 0 0 0 0 PRESSAVG: 231900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231900 0 0 0 0 0 0 0 0 0 ENERGY: 231900 236.9033 688.5860 296.7961 37.7947 -22909.3661 1664.7656 1.2335 0.0000 4448.6795 -15534.6074 320.6585 -15517.0640 -15513.9543 318.1572 PRESSURE: 231950 0 0 0 0 0 0 0 0 0 GPRESSURE: 231950 0 0 0 0 0 0 0 0 0 PRESSAVG: 231950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231950 0 0 0 0 0 0 0 0 0 ENERGY: 231950 247.0699 712.7502 308.4425 44.4604 -22828.5874 1596.1679 2.6548 0.0000 4385.1244 -15531.9174 316.0775 -15513.4008 -15513.5222 314.6013 PRESSURE: 232000 0 0 0 0 0 0 0 0 0 GPRESSURE: 232000 0 0 0 0 0 0 0 0 0 PRESSAVG: 232000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232000 0 0 0 0 0 0 0 0 0 TIMING: 232000 CPU: 32950.5, 0.142056/step Wall: 32985.6, 0.142036/step, 10.5738 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 232000 250.6360 703.0397 309.9299 35.8501 -22869.7662 1630.2485 5.9390 0.0000 4401.8474 -15532.2757 317.2829 -15513.9836 -15513.4333 315.1754 PRESSURE: 232050 0 0 0 0 0 0 0 0 0 GPRESSURE: 232050 0 0 0 0 0 0 0 0 0 PRESSAVG: 232050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232050 0 0 0 0 0 0 0 0 0 ENERGY: 232050 246.9348 730.1101 311.3406 39.0521 -22740.0577 1555.4820 2.4877 0.0000 4323.7589 -15530.8915 311.6543 -15512.0459 -15513.6339 315.6542 PRESSURE: 232100 0 0 0 0 0 0 0 0 0 GPRESSURE: 232100 0 0 0 0 0 0 0 0 0 PRESSAVG: 232100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232100 0 0 0 0 0 0 0 0 0 ENERGY: 232100 202.6550 749.5192 302.1568 38.9821 -22789.3180 1574.2528 4.4267 0.0000 4385.3023 -15532.0232 316.0903 -15513.7720 -15513.2479 314.4188 PRESSURE: 232150 0 0 0 0 0 0 0 0 0 GPRESSURE: 232150 0 0 0 0 0 0 0 0 0 PRESSAVG: 232150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232150 0 0 0 0 0 0 0 0 0 ENERGY: 232150 245.0504 693.1749 306.5261 51.8233 -22804.2549 1585.1130 3.7061 0.0000 4386.6213 -15532.2396 316.1854 -15514.2010 -15513.3636 315.6781 PRESSURE: 232200 0 0 0 0 0 0 0 0 0 GPRESSURE: 232200 0 0 0 0 0 0 0 0 0 PRESSAVG: 232200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232200 0 0 0 0 0 0 0 0 0 ENERGY: 232200 230.9701 714.2736 296.2745 39.0121 -22830.0232 1613.5563 2.3770 0.0000 4400.9865 -15532.5730 317.2208 -15514.3168 -15513.9634 316.6695 PRESSURE: 232250 0 0 0 0 0 0 0 0 0 GPRESSURE: 232250 0 0 0 0 0 0 0 0 0 PRESSAVG: 232250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232250 0 0 0 0 0 0 0 0 0 ENERGY: 232250 236.6618 722.1367 300.9463 42.7968 -22776.6069 1636.8974 3.9660 0.0000 4302.1273 -15531.0747 310.0951 -15512.4494 -15513.6844 313.9844 PRESSURE: 232300 0 0 0 0 0 0 0 0 0 GPRESSURE: 232300 0 0 0 0 0 0 0 0 0 PRESSAVG: 232300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232300 0 0 0 0 0 0 0 0 0 ENERGY: 232300 227.6055 742.6229 292.2469 40.4104 -22922.5844 1715.2424 4.8582 0.0000 4368.6961 -15530.9021 314.8933 -15512.1278 -15513.3290 314.3927 PRESSURE: 232350 0 0 0 0 0 0 0 0 0 GPRESSURE: 232350 0 0 0 0 0 0 0 0 0 PRESSAVG: 232350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232350 0 0 0 0 0 0 0 0 0 ENERGY: 232350 231.6724 704.4225 301.2208 42.3815 -22723.8677 1610.9839 5.8448 0.0000 4295.6302 -15531.7116 309.6268 -15513.6554 -15513.1323 314.6228 PRESSURE: 232400 0 0 0 0 0 0 0 0 0 GPRESSURE: 232400 0 0 0 0 0 0 0 0 0 PRESSAVG: 232400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232400 0 0 0 0 0 0 0 0 0 ENERGY: 232400 230.7190 720.9645 294.2306 40.9266 -22864.8967 1646.0557 3.7943 0.0000 4396.4767 -15531.7292 316.8958 -15513.6200 -15513.2996 317.7801 PRESSURE: 232450 0 0 0 0 0 0 0 0 0 GPRESSURE: 232450 0 0 0 0 0 0 0 0 0 PRESSAVG: 232450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232450 0 0 0 0 0 0 0 0 0 ENERGY: 232450 226.4460 713.3775 296.2780 37.2650 -22743.7219 1576.5492 6.3683 0.0000 4355.5220 -15531.9159 313.9438 -15513.9056 -15513.5647 315.4000 PRESSURE: 232500 0 0 0 0 0 0 0 0 0 GPRESSURE: 232500 0 0 0 0 0 0 0 0 0 PRESSAVG: 232500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232500 0 0 0 0 0 0 0 0 0 TIMING: 232500 CPU: 33021.5, 0.14205/step Wall: 33056.9, 0.142693/step, 10.6029 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 232500 232.5611 719.7488 286.1116 39.3844 -22738.0042 1535.6858 4.7830 0.0000 4387.8814 -15531.8480 316.2762 -15513.6190 -15513.9691 313.8401 PRESSURE: 232550 0 0 0 0 0 0 0 0 0 GPRESSURE: 232550 0 0 0 0 0 0 0 0 0 PRESSAVG: 232550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232550 0 0 0 0 0 0 0 0 0 ENERGY: 232550 231.5895 747.3502 294.7732 36.5220 -22631.4003 1466.2490 3.0357 0.0000 4319.6520 -15532.2288 311.3583 -15514.0554 -15513.7325 311.4899 PRESSURE: 232600 0 0 0 0 0 0 0 0 0 GPRESSURE: 232600 0 0 0 0 0 0 0 0 0 PRESSAVG: 232600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232600 0 0 0 0 0 0 0 0 0 ENERGY: 232600 234.8401 721.6712 297.6243 44.1972 -22825.0088 1597.7756 4.2204 0.0000 4393.0854 -15531.5945 316.6513 -15513.1410 -15513.5833 312.6825 PRESSURE: 232650 0 0 0 0 0 0 0 0 0 GPRESSURE: 232650 0 0 0 0 0 0 0 0 0 PRESSAVG: 232650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232650 0 0 0 0 0 0 0 0 0 ENERGY: 232650 235.8441 727.3209 321.9527 37.8029 -22891.9558 1643.2831 4.4062 0.0000 4389.8972 -15531.4487 316.4215 -15512.7749 -15513.5718 314.2821 PRESSURE: 232700 0 0 0 0 0 0 0 0 0 GPRESSURE: 232700 0 0 0 0 0 0 0 0 0 PRESSAVG: 232700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232700 0 0 0 0 0 0 0 0 0 ENERGY: 232700 228.7608 680.2755 292.4922 37.0310 -22759.2007 1650.5941 6.3646 0.0000 4331.8935 -15531.7890 312.2406 -15513.3937 -15513.3172 314.4862 PRESSURE: 232750 0 0 0 0 0 0 0 0 0 GPRESSURE: 232750 0 0 0 0 0 0 0 0 0 PRESSAVG: 232750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232750 0 0 0 0 0 0 0 0 0 ENERGY: 232750 219.1897 730.6165 301.2964 34.1716 -22773.7621 1584.5294 6.5149 0.0000 4365.6484 -15531.7953 314.6737 -15513.6211 -15512.9613 314.3723 PRESSURE: 232800 0 0 0 0 0 0 0 0 0 GPRESSURE: 232800 0 0 0 0 0 0 0 0 0 PRESSAVG: 232800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232800 0 0 0 0 0 0 0 0 0 ENERGY: 232800 231.1464 694.9160 298.5156 41.9044 -22840.9105 1654.7445 5.6841 0.0000 4383.5075 -15530.4921 315.9609 -15511.9181 -15513.0789 315.3952 PRESSURE: 232850 0 0 0 0 0 0 0 0 0 GPRESSURE: 232850 0 0 0 0 0 0 0 0 0 PRESSAVG: 232850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232850 0 0 0 0 0 0 0 0 0 ENERGY: 232850 238.0933 704.1429 303.8912 43.5754 -22851.6891 1657.0279 9.3406 0.0000 4364.7826 -15530.8352 314.6113 -15512.1478 -15513.5955 316.4637 PRESSURE: 232900 0 0 0 0 0 0 0 0 0 GPRESSURE: 232900 0 0 0 0 0 0 0 0 0 PRESSAVG: 232900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232900 0 0 0 0 0 0 0 0 0 ENERGY: 232900 231.8139 761.6939 293.7592 41.0991 -22665.5007 1488.5658 5.2572 0.0000 4311.8984 -15531.4132 310.7994 -15513.0255 -15513.2296 313.0243 PRESSURE: 232950 0 0 0 0 0 0 0 0 0 GPRESSURE: 232950 0 0 0 0 0 0 0 0 0 PRESSAVG: 232950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232950 0 0 0 0 0 0 0 0 0 ENERGY: 232950 229.9921 727.8041 292.8784 41.5148 -22874.5230 1686.1437 5.1857 0.0000 4360.1724 -15530.8318 314.2790 -15512.0888 -15513.6075 313.8311 PRESSURE: 233000 0 0 0 0 0 0 0 0 0 GPRESSURE: 233000 0 0 0 0 0 0 0 0 0 PRESSAVG: 233000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233000 0 0 0 0 0 0 0 0 0 TIMING: 233000 CPU: 33092.6, 0.142052/step Wall: 33128, 0.14203/step, 10.5339 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 233000 233.3575 706.0890 291.5465 35.5795 -22741.6361 1602.0884 3.4178 0.0000 4337.2214 -15532.3360 312.6247 -15513.9069 -15513.5115 314.5824 PRESSURE: 233050 0 0 0 0 0 0 0 0 0 GPRESSURE: 233050 0 0 0 0 0 0 0 0 0 PRESSAVG: 233050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233050 0 0 0 0 0 0 0 0 0 ENERGY: 233050 242.8846 698.6618 302.9157 50.7324 -22764.7411 1573.1073 3.5119 0.0000 4360.1886 -15532.7387 314.2801 -15514.7447 -15513.2325 314.5499 PRESSURE: 233100 0 0 0 0 0 0 0 0 0 GPRESSURE: 233100 0 0 0 0 0 0 0 0 0 PRESSAVG: 233100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233100 0 0 0 0 0 0 0 0 0 ENERGY: 233100 225.3106 733.7630 311.3174 40.8894 -22863.2559 1669.5998 2.4721 0.0000 4349.2437 -15530.6600 313.4912 -15511.9440 -15513.3277 314.7822 PRESSURE: 233150 0 0 0 0 0 0 0 0 0 GPRESSURE: 233150 0 0 0 0 0 0 0 0 0 PRESSAVG: 233150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233150 0 0 0 0 0 0 0 0 0 ENERGY: 233150 225.3500 720.7938 311.2341 37.0942 -22829.7430 1652.0598 4.2734 0.0000 4347.5315 -15531.4061 313.3678 -15512.9810 -15513.0756 313.2339 PRESSURE: 233200 0 0 0 0 0 0 0 0 0 GPRESSURE: 233200 0 0 0 0 0 0 0 0 0 PRESSAVG: 233200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233200 0 0 0 0 0 0 0 0 0 ENERGY: 233200 241.2440 725.0549 301.9718 46.3213 -22812.6940 1624.8938 4.7666 0.0000 4336.5757 -15531.8658 312.5781 -15513.3997 -15513.4987 314.3347 PRESSURE: 233250 0 0 0 0 0 0 0 0 0 GPRESSURE: 233250 0 0 0 0 0 0 0 0 0 PRESSAVG: 233250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233250 0 0 0 0 0 0 0 0 0 ENERGY: 233250 225.7285 704.6613 311.0674 46.0478 -22706.6361 1543.6451 7.5250 0.0000 4335.9335 -15532.0275 312.5318 -15513.8627 -15513.5638 312.7090 PRESSURE: 233300 0 0 0 0 0 0 0 0 0 GPRESSURE: 233300 0 0 0 0 0 0 0 0 0 PRESSAVG: 233300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233300 0 0 0 0 0 0 0 0 0 ENERGY: 233300 243.9567 700.9453 304.5891 48.9295 -22686.2547 1570.8733 4.1150 0.0000 4281.9133 -15530.9325 308.6381 -15512.4251 -15513.2696 310.5918 PRESSURE: 233350 0 0 0 0 0 0 0 0 0 GPRESSURE: 233350 0 0 0 0 0 0 0 0 0 PRESSAVG: 233350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233350 0 0 0 0 0 0 0 0 0 ENERGY: 233350 215.8599 742.0784 290.6094 46.0882 -22777.2979 1630.4610 4.8897 0.0000 4315.5180 -15531.7933 311.0603 -15513.2544 -15513.7493 311.2609 PRESSURE: 233400 0 0 0 0 0 0 0 0 0 GPRESSURE: 233400 0 0 0 0 0 0 0 0 0 PRESSAVG: 233400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233400 0 0 0 0 0 0 0 0 0 ENERGY: 233400 245.6684 704.3379 293.4339 38.6294 -22766.4912 1597.0149 3.2159 0.0000 4350.4056 -15533.7852 313.5750 -15515.8321 -15513.5486 313.6831 PRESSURE: 233450 0 0 0 0 0 0 0 0 0 GPRESSURE: 233450 0 0 0 0 0 0 0 0 0 PRESSAVG: 233450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233450 0 0 0 0 0 0 0 0 0 ENERGY: 233450 249.7046 683.3426 292.3414 40.9973 -22675.3731 1507.4073 2.4421 0.0000 4366.8981 -15532.2396 314.7637 -15513.7675 -15513.3474 313.7142 PRESSURE: 233500 0 0 0 0 0 0 0 0 0 GPRESSURE: 233500 0 0 0 0 0 0 0 0 0 PRESSAVG: 233500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233500 0 0 0 0 0 0 0 0 0 TIMING: 233500 CPU: 33163.3, 0.141458/step Wall: 33198.7, 0.141439/step, 10.4704 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 233500 226.7059 728.0452 295.7872 44.7320 -22708.0711 1581.5975 4.4098 0.0000 4294.8236 -15531.9699 309.5687 -15513.2141 -15513.3020 314.9003 PRESSURE: 233550 0 0 0 0 0 0 0 0 0 GPRESSURE: 233550 0 0 0 0 0 0 0 0 0 PRESSAVG: 233550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233550 0 0 0 0 0 0 0 0 0 ENERGY: 233550 233.9866 731.6105 285.8530 40.4911 -22741.4005 1526.9517 2.8199 0.0000 4387.4212 -15532.2664 316.2430 -15513.5100 -15513.5574 314.1126 PRESSURE: 233600 0 0 0 0 0 0 0 0 0 GPRESSURE: 233600 0 0 0 0 0 0 0 0 0 PRESSAVG: 233600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233600 0 0 0 0 0 0 0 0 0 ENERGY: 233600 224.3391 708.0395 293.6056 42.7341 -22790.8936 1565.4687 6.5178 0.0000 4416.9730 -15533.2158 318.3731 -15515.0000 -15513.7084 313.7323 PRESSURE: 233650 0 0 0 0 0 0 0 0 0 GPRESSURE: 233650 0 0 0 0 0 0 0 0 0 PRESSAVG: 233650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233650 0 0 0 0 0 0 0 0 0 ENERGY: 233650 230.2175 691.8555 301.0063 44.6611 -22674.9558 1569.8409 2.2391 0.0000 4302.8396 -15532.2958 310.1464 -15514.0832 -15513.2584 312.5561 PRESSURE: 233700 0 0 0 0 0 0 0 0 0 GPRESSURE: 233700 0 0 0 0 0 0 0 0 0 PRESSAVG: 233700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233700 0 0 0 0 0 0 0 0 0 ENERGY: 233700 221.8844 739.0737 297.2071 44.5738 -22866.4525 1718.5695 2.7081 0.0000 4311.8603 -15530.5754 310.7967 -15511.6542 -15513.6845 312.5926 PRESSURE: 233750 0 0 0 0 0 0 0 0 0 GPRESSURE: 233750 0 0 0 0 0 0 0 0 0 PRESSAVG: 233750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233750 0 0 0 0 0 0 0 0 0 ENERGY: 233750 234.7477 703.6227 289.4351 49.6159 -22793.9703 1587.3118 6.0359 0.0000 4391.3708 -15531.8305 316.5277 -15513.2480 -15513.7430 317.1928 PRESSURE: 233800 0 0 0 0 0 0 0 0 0 GPRESSURE: 233800 0 0 0 0 0 0 0 0 0 PRESSAVG: 233800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233800 0 0 0 0 0 0 0 0 0 ENERGY: 233800 247.7998 722.0447 300.0722 37.1200 -22882.3041 1669.8920 3.6876 0.0000 4370.8944 -15530.7934 315.0518 -15511.9328 -15513.8170 315.4518 PRESSURE: 233850 0 0 0 0 0 0 0 0 0 GPRESSURE: 233850 0 0 0 0 0 0 0 0 0 PRESSAVG: 233850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233850 0 0 0 0 0 0 0 0 0 ENERGY: 233850 220.0682 747.7322 313.9947 36.2963 -22988.8218 1719.8888 4.5981 0.0000 4413.9338 -15532.3096 318.1541 -15513.9727 -15513.8318 316.9544 PRESSURE: 233900 0 0 0 0 0 0 0 0 0 GPRESSURE: 233900 0 0 0 0 0 0 0 0 0 PRESSAVG: 233900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233900 0 0 0 0 0 0 0 0 0 ENERGY: 233900 235.3283 711.5034 308.2129 43.5875 -22794.5978 1572.3204 4.0013 0.0000 4386.1663 -15533.4776 316.1526 -15515.4750 -15513.9223 319.1054 PRESSURE: 233950 0 0 0 0 0 0 0 0 0 GPRESSURE: 233950 0 0 0 0 0 0 0 0 0 PRESSAVG: 233950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233950 0 0 0 0 0 0 0 0 0 ENERGY: 233950 254.6501 717.7948 294.0313 48.0723 -22723.2542 1561.1064 0.3570 0.0000 4316.8595 -15530.3828 311.1570 -15511.6675 -15513.1498 312.6233 PRESSURE: 234000 0 0 0 0 0 0 0 0 0 GPRESSURE: 234000 0 0 0 0 0 0 0 0 0 PRESSAVG: 234000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234000 0 0 0 0 0 0 0 0 0 TIMING: 234000 CPU: 33234.7, 0.142874/step Wall: 33270.1, 0.142854/step, 10.5553 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 234000 249.4207 721.0164 295.6133 43.5768 -22815.9130 1566.9175 3.0603 0.0000 4403.6453 -15532.6625 317.4125 -15514.7362 -15513.6778 313.8460 PRESSURE: 234050 0 0 0 0 0 0 0 0 0 GPRESSURE: 234050 0 0 0 0 0 0 0 0 0 PRESSAVG: 234050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234050 0 0 0 0 0 0 0 0 0 ENERGY: 234050 243.8952 724.0622 289.1907 39.9113 -22862.4119 1664.5930 2.8765 0.0000 4365.8759 -15532.0070 314.6901 -15513.8052 -15513.8235 312.9747 PRESSURE: 234100 0 0 0 0 0 0 0 0 0 GPRESSURE: 234100 0 0 0 0 0 0 0 0 0 PRESSAVG: 234100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234100 0 0 0 0 0 0 0 0 0 ENERGY: 234100 229.4432 697.3115 297.6548 39.5569 -22869.4600 1661.5030 4.7111 0.0000 4406.1208 -15533.1585 317.5909 -15515.3665 -15513.8283 315.2614 PRESSURE: 234150 0 0 0 0 0 0 0 0 0 GPRESSURE: 234150 0 0 0 0 0 0 0 0 0 PRESSAVG: 234150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234150 0 0 0 0 0 0 0 0 0 ENERGY: 234150 260.8435 720.7273 307.6822 39.9570 -22766.9552 1571.0345 4.1796 0.0000 4332.0679 -15530.4632 312.2532 -15511.9186 -15513.0468 315.4080 PRESSURE: 234200 0 0 0 0 0 0 0 0 0 GPRESSURE: 234200 0 0 0 0 0 0 0 0 0 PRESSAVG: 234200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234200 0 0 0 0 0 0 0 0 0 ENERGY: 234200 249.4925 688.7013 293.6658 42.3521 -22741.6662 1552.2884 7.8765 0.0000 4375.3450 -15531.9448 315.3726 -15513.8192 -15513.3328 314.4753 PRESSURE: 234250 0 0 0 0 0 0 0 0 0 GPRESSURE: 234250 0 0 0 0 0 0 0 0 0 PRESSAVG: 234250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234250 0 0 0 0 0 0 0 0 0 ENERGY: 234250 219.4881 729.4949 313.5371 49.1987 -22751.3855 1612.8025 5.2263 0.0000 4290.4465 -15531.1913 309.2532 -15512.6732 -15513.4563 315.0120 PRESSURE: 234300 0 0 0 0 0 0 0 0 0 GPRESSURE: 234300 0 0 0 0 0 0 0 0 0 PRESSAVG: 234300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234300 0 0 0 0 0 0 0 0 0 ENERGY: 234300 247.1814 692.4534 306.4190 40.1642 -22680.0640 1552.5710 7.3171 0.0000 4302.4664 -15531.4916 310.1195 -15512.9919 -15513.4399 312.2225 PRESSURE: 234350 0 0 0 0 0 0 0 0 0 GPRESSURE: 234350 0 0 0 0 0 0 0 0 0 PRESSAVG: 234350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234350 0 0 0 0 0 0 0 0 0 ENERGY: 234350 215.7760 736.1708 305.1323 37.5627 -22806.0863 1559.8886 4.9437 0.0000 4413.8898 -15532.7224 318.1509 -15514.4278 -15513.6636 313.8573 PRESSURE: 234400 0 0 0 0 0 0 0 0 0 GPRESSURE: 234400 0 0 0 0 0 0 0 0 0 PRESSAVG: 234400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234400 0 0 0 0 0 0 0 0 0 ENERGY: 234400 225.0224 700.0929 297.4826 48.1061 -22767.8718 1640.4967 5.7914 0.0000 4318.0858 -15532.7941 311.2454 -15514.5381 -15513.5930 314.4751 PRESSURE: 234450 0 0 0 0 0 0 0 0 0 GPRESSURE: 234450 0 0 0 0 0 0 0 0 0 PRESSAVG: 234450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234450 0 0 0 0 0 0 0 0 0 ENERGY: 234450 219.7002 694.5660 306.6618 41.1900 -22914.9259 1700.7858 6.3844 0.0000 4413.0374 -15532.6003 318.0894 -15514.0372 -15513.5339 314.5813 PRESSURE: 234500 0 0 0 0 0 0 0 0 0 GPRESSURE: 234500 0 0 0 0 0 0 0 0 0 PRESSAVG: 234500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234500 0 0 0 0 0 0 0 0 0 TIMING: 234500 CPU: 33305.8, 0.142226/step Wall: 33341.5, 0.142873/step, 10.5369 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 234500 216.1515 725.0808 306.9052 41.7257 -22747.7742 1620.1086 1.2441 0.0000 4303.4286 -15533.1297 310.1889 -15514.7739 -15513.5017 315.5166 PRESSURE: 234550 0 0 0 0 0 0 0 0 0 GPRESSURE: 234550 0 0 0 0 0 0 0 0 0 PRESSAVG: 234550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234550 0 0 0 0 0 0 0 0 0 ENERGY: 234550 218.1507 690.5006 304.6168 36.9335 -22697.4795 1554.1827 4.6661 0.0000 4355.1903 -15533.2388 313.9198 -15515.1101 -15513.5708 311.9591 PRESSURE: 234600 0 0 0 0 0 0 0 0 0 GPRESSURE: 234600 0 0 0 0 0 0 0 0 0 PRESSAVG: 234600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234600 0 0 0 0 0 0 0 0 0 ENERGY: 234600 248.8877 697.3632 288.5645 40.6851 -22850.1915 1649.1926 2.5195 0.0000 4389.8854 -15533.0935 316.4207 -15514.8039 -15513.9222 312.8284 PRESSURE: 234650 0 0 0 0 0 0 0 0 0 GPRESSURE: 234650 0 0 0 0 0 0 0 0 0 PRESSAVG: 234650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234650 0 0 0 0 0 0 0 0 0 ENERGY: 234650 234.8696 688.3362 303.1691 41.5086 -22682.6527 1573.2679 3.8973 0.0000 4306.2490 -15531.3552 310.3922 -15512.7504 -15513.0629 314.2520 PRESSURE: 234700 0 0 0 0 0 0 0 0 0 GPRESSURE: 234700 0 0 0 0 0 0 0 0 0 PRESSAVG: 234700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234700 0 0 0 0 0 0 0 0 0 ENERGY: 234700 243.2749 664.4980 299.7793 42.0579 -22796.3926 1624.9963 4.9162 0.0000 4384.5825 -15532.2876 316.0384 -15514.1183 -15513.3190 314.6989 PRESSURE: 234750 0 0 0 0 0 0 0 0 0 GPRESSURE: 234750 0 0 0 0 0 0 0 0 0 PRESSAVG: 234750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234750 0 0 0 0 0 0 0 0 0 ENERGY: 234750 237.3830 723.0270 309.2817 48.9466 -22878.7740 1667.7194 3.2137 0.0000 4357.5048 -15531.6978 314.0867 -15513.2045 -15514.1380 315.2379 PRESSURE: 234800 0 0 0 0 0 0 0 0 0 GPRESSURE: 234800 0 0 0 0 0 0 0 0 0 PRESSAVG: 234800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234800 0 0 0 0 0 0 0 0 0 ENERGY: 234800 240.7650 705.7243 303.5810 35.8213 -22846.1393 1675.5616 4.7754 0.0000 4347.9776 -15531.9331 313.4000 -15513.5271 -15513.9734 315.4584 PRESSURE: 234850 0 0 0 0 0 0 0 0 0 GPRESSURE: 234850 0 0 0 0 0 0 0 0 0 PRESSAVG: 234850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234850 0 0 0 0 0 0 0 0 0 ENERGY: 234850 223.0371 718.6081 295.8128 42.4745 -22756.0487 1566.5831 4.8675 0.0000 4373.5000 -15531.1655 315.2396 -15512.6380 -15513.4271 313.5605 PRESSURE: 234900 0 0 0 0 0 0 0 0 0 GPRESSURE: 234900 0 0 0 0 0 0 0 0 0 PRESSAVG: 234900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234900 0 0 0 0 0 0 0 0 0 ENERGY: 234900 229.0757 711.7417 281.1829 31.2955 -22800.0311 1645.9146 5.3221 0.0000 4362.4553 -15533.0433 314.4435 -15514.6831 -15513.9764 313.9922 PRESSURE: 234950 0 0 0 0 0 0 0 0 0 GPRESSURE: 234950 0 0 0 0 0 0 0 0 0 PRESSAVG: 234950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234950 0 0 0 0 0 0 0 0 0 ENERGY: 234950 232.8342 731.1584 293.1478 36.7121 -22802.9158 1664.6960 2.1195 0.0000 4310.1445 -15532.1033 310.6730 -15513.7495 -15513.2279 315.0597 PRESSURE: 235000 0 0 0 0 0 0 0 0 0 GPRESSURE: 235000 0 0 0 0 0 0 0 0 0 PRESSAVG: 235000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235000 0 0 0 0 0 0 0 0 0 TIMING: 235000 CPU: 33376.8, 0.141958/step Wall: 33412.5, 0.141956/step, 10.4496 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 235000 234.2750 690.4808 316.4688 41.6810 -22739.2791 1589.9871 3.9160 0.0000 4330.8534 -15531.6171 312.1657 -15513.0666 -15513.5563 312.4003 PRESSURE: 235050 0 0 0 0 0 0 0 0 0 GPRESSURE: 235050 0 0 0 0 0 0 0 0 0 PRESSAVG: 235050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235050 0 0 0 0 0 0 0 0 0 ENERGY: 235050 254.3230 700.7149 290.3544 38.8120 -22835.0748 1612.0108 4.5069 0.0000 4402.3533 -15531.9994 317.3193 -15513.5632 -15513.8551 314.4415 PRESSURE: 235100 0 0 0 0 0 0 0 0 0 GPRESSURE: 235100 0 0 0 0 0 0 0 0 0 PRESSAVG: 235100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235100 0 0 0 0 0 0 0 0 0 ENERGY: 235100 255.2912 718.3601 319.7303 42.7101 -22852.3252 1566.7064 4.5200 0.0000 4413.3525 -15531.6546 318.1122 -15513.3022 -15513.4465 316.7991 PRESSURE: 235150 0 0 0 0 0 0 0 0 0 GPRESSURE: 235150 0 0 0 0 0 0 0 0 0 PRESSAVG: 235150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235150 0 0 0 0 0 0 0 0 0 ENERGY: 235150 209.4129 754.1176 281.9257 38.8491 -22746.0257 1619.7173 3.1499 0.0000 4308.1347 -15530.7185 310.5281 -15512.1271 -15513.4576 314.8451 PRESSURE: 235200 0 0 0 0 0 0 0 0 0 GPRESSURE: 235200 0 0 0 0 0 0 0 0 0 PRESSAVG: 235200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235200 0 0 0 0 0 0 0 0 0 ENERGY: 235200 242.2142 706.3714 278.9278 35.7738 -22796.3386 1645.3122 4.1344 0.0000 4351.6492 -15531.9556 313.6646 -15513.7642 -15513.4490 313.1475 PRESSURE: 235250 0 0 0 0 0 0 0 0 0 GPRESSURE: 235250 0 0 0 0 0 0 0 0 0 PRESSAVG: 235250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235250 0 0 0 0 0 0 0 0 0 ENERGY: 235250 250.2887 701.9853 303.9067 43.1480 -22779.3587 1666.8006 5.1774 0.0000 4276.8180 -15531.2340 308.2708 -15513.1024 -15513.1678 313.4042 PRESSURE: 235300 0 0 0 0 0 0 0 0 0 GPRESSURE: 235300 0 0 0 0 0 0 0 0 0 PRESSAVG: 235300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235300 0 0 0 0 0 0 0 0 0 ENERGY: 235300 230.9514 703.1879 292.7767 42.6704 -22901.4803 1788.1970 5.6774 0.0000 4306.6917 -15531.3279 310.4241 -15513.3385 -15513.4861 315.0073 PRESSURE: 235350 0 0 0 0 0 0 0 0 0 GPRESSURE: 235350 0 0 0 0 0 0 0 0 0 PRESSAVG: 235350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235350 0 0 0 0 0 0 0 0 0 ENERGY: 235350 244.0444 703.8423 311.1659 48.3333 -22771.6848 1563.3041 5.4141 0.0000 4364.4519 -15531.1289 314.5874 -15513.1778 -15513.5089 315.5600 PRESSURE: 235400 0 0 0 0 0 0 0 0 0 GPRESSURE: 235400 0 0 0 0 0 0 0 0 0 PRESSAVG: 235400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235400 0 0 0 0 0 0 0 0 0 ENERGY: 235400 217.6561 700.7481 308.0471 50.7021 -22779.3579 1582.3467 4.3353 0.0000 4382.7481 -15532.7744 315.9062 -15514.9581 -15514.1070 313.2698 PRESSURE: 235450 0 0 0 0 0 0 0 0 0 GPRESSURE: 235450 0 0 0 0 0 0 0 0 0 PRESSAVG: 235450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235450 0 0 0 0 0 0 0 0 0 ENERGY: 235450 254.1938 717.1825 288.7314 40.0673 -22818.0640 1660.7553 3.1576 0.0000 4322.1409 -15531.8353 311.5377 -15513.5624 -15513.5677 314.2047 PRESSURE: 235500 0 0 0 0 0 0 0 0 0 GPRESSURE: 235500 0 0 0 0 0 0 0 0 0 PRESSAVG: 235500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235500 0 0 0 0 0 0 0 0 0 TIMING: 235500 CPU: 33447.7, 0.141688/step Wall: 33483.4, 0.141669/step, 10.4087 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 235500 254.6800 723.1547 298.1613 42.0804 -22978.3933 1704.0773 3.4433 0.0000 4421.3565 -15531.4399 318.6891 -15512.9061 -15513.8003 316.5347 PRESSURE: 235550 0 0 0 0 0 0 0 0 0 GPRESSURE: 235550 0 0 0 0 0 0 0 0 0 PRESSAVG: 235550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235550 0 0 0 0 0 0 0 0 0 ENERGY: 235550 239.3440 709.9747 285.6780 42.6153 -22716.2755 1547.9215 4.4190 0.0000 4354.4559 -15531.8672 313.8669 -15513.6792 -15513.5797 317.6158 PRESSURE: 235600 0 0 0 0 0 0 0 0 0 GPRESSURE: 235600 0 0 0 0 0 0 0 0 0 PRESSAVG: 235600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235600 0 0 0 0 0 0 0 0 0 ENERGY: 235600 235.7289 714.2369 297.4186 39.4699 -22738.7632 1617.5185 3.9341 0.0000 4298.5863 -15531.8701 309.8399 -15513.7399 -15513.6861 313.0514 PRESSURE: 235650 0 0 0 0 0 0 0 0 0 GPRESSURE: 235650 0 0 0 0 0 0 0 0 0 PRESSAVG: 235650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235650 0 0 0 0 0 0 0 0 0 ENERGY: 235650 259.4672 702.0996 284.0075 51.6729 -22599.9946 1456.7539 2.0634 0.0000 4313.6926 -15530.2375 310.9287 -15511.4264 -15513.6418 312.2254 PRESSURE: 235700 0 0 0 0 0 0 0 0 0 GPRESSURE: 235700 0 0 0 0 0 0 0 0 0 PRESSAVG: 235700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235700 0 0 0 0 0 0 0 0 0 ENERGY: 235700 234.0423 718.1362 293.3450 34.5047 -22782.1620 1609.6278 3.7888 0.0000 4355.5814 -15533.1358 313.9480 -15515.0794 -15513.9183 312.1707 PRESSURE: 235750 0 0 0 0 0 0 0 0 0 GPRESSURE: 235750 0 0 0 0 0 0 0 0 0 PRESSAVG: 235750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235750 0 0 0 0 0 0 0 0 0 ENERGY: 235750 264.1397 729.4160 290.9184 43.9664 -22812.7314 1622.4966 3.4520 0.0000 4327.6020 -15530.7404 311.9313 -15511.9336 -15513.3323 315.3982 PRESSURE: 235800 0 0 0 0 0 0 0 0 0 GPRESSURE: 235800 0 0 0 0 0 0 0 0 0 PRESSAVG: 235800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235800 0 0 0 0 0 0 0 0 0 ENERGY: 235800 242.3081 700.6925 294.0785 45.0601 -22798.1686 1611.3559 2.9841 0.0000 4369.9700 -15531.7193 314.9852 -15513.2397 -15513.6472 311.5868 PRESSURE: 235850 0 0 0 0 0 0 0 0 0 GPRESSURE: 235850 0 0 0 0 0 0 0 0 0 PRESSAVG: 235850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235850 0 0 0 0 0 0 0 0 0 ENERGY: 235850 238.1263 710.3714 290.8001 44.4037 -22725.2684 1536.9996 3.4735 0.0000 4369.2846 -15531.8092 314.9358 -15513.3676 -15513.4710 315.1632 PRESSURE: 235900 0 0 0 0 0 0 0 0 0 GPRESSURE: 235900 0 0 0 0 0 0 0 0 0 PRESSAVG: 235900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235900 0 0 0 0 0 0 0 0 0 ENERGY: 235900 235.1359 665.0412 289.6037 39.9318 -22774.9603 1625.6602 4.3022 0.0000 4382.3323 -15532.9531 315.8762 -15514.5801 -15513.9641 315.5992 PRESSURE: 235950 0 0 0 0 0 0 0 0 0 GPRESSURE: 235950 0 0 0 0 0 0 0 0 0 PRESSAVG: 235950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235950 0 0 0 0 0 0 0 0 0 ENERGY: 235950 219.2631 703.4012 295.2069 47.1986 -22752.4762 1604.9821 2.5002 0.0000 4347.2628 -15532.6614 313.3484 -15514.4715 -15513.2577 314.8654 PRESSURE: 236000 0 0 0 0 0 0 0 0 0 GPRESSURE: 236000 0 0 0 0 0 0 0 0 0 PRESSAVG: 236000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236000 0 0 0 0 0 0 0 0 0 TIMING: 236000 CPU: 33518.6, 0.141882/step Wall: 33554.3, 0.141864/step, 10.4033 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 236000 217.4236 731.0068 301.7836 45.3973 -22670.8317 1530.2997 5.6090 0.0000 4307.5622 -15531.7494 310.4868 -15513.2167 -15513.3781 313.2266 PRESSURE: 236050 0 0 0 0 0 0 0 0 0 GPRESSURE: 236050 0 0 0 0 0 0 0 0 0 PRESSAVG: 236050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236050 0 0 0 0 0 0 0 0 0 ENERGY: 236050 237.7074 706.9340 292.1383 42.8583 -22585.4825 1501.3400 4.0482 0.0000 4269.3686 -15531.0877 307.7339 -15512.6759 -15512.6813 313.9360 PRESSURE: 236100 0 0 0 0 0 0 0 0 0 GPRESSURE: 236100 0 0 0 0 0 0 0 0 0 PRESSAVG: 236100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236100 0 0 0 0 0 0 0 0 0 ENERGY: 236100 243.1028 716.5811 283.0549 46.3262 -22799.3546 1650.4214 2.0292 0.0000 4326.8856 -15530.9534 311.8797 -15512.5920 -15512.7755 313.6718 PRESSURE: 236150 0 0 0 0 0 0 0 0 0 GPRESSURE: 236150 0 0 0 0 0 0 0 0 0 PRESSAVG: 236150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236150 0 0 0 0 0 0 0 0 0 ENERGY: 236150 235.6981 700.1709 279.5605 54.8614 -22608.8654 1500.5175 4.7067 0.0000 4301.6094 -15531.7408 310.0578 -15513.7020 -15512.9252 314.9809 PRESSURE: 236200 0 0 0 0 0 0 0 0 0 GPRESSURE: 236200 0 0 0 0 0 0 0 0 0 PRESSAVG: 236200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236200 0 0 0 0 0 0 0 0 0 ENERGY: 236200 221.6197 693.9829 288.5062 33.8034 -22657.4157 1531.2741 10.2785 0.0000 4345.0343 -15532.9166 313.1878 -15515.0736 -15513.6606 310.3924 PRESSURE: 236250 0 0 0 0 0 0 0 0 0 GPRESSURE: 236250 0 0 0 0 0 0 0 0 0 PRESSAVG: 236250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236250 0 0 0 0 0 0 0 0 0 ENERGY: 236250 222.9090 745.0942 301.8848 47.3820 -22849.2648 1667.9910 5.6384 0.0000 4327.7084 -15530.6571 311.9390 -15511.9238 -15513.4729 312.2715 PRESSURE: 236300 0 0 0 0 0 0 0 0 0 GPRESSURE: 236300 0 0 0 0 0 0 0 0 0 PRESSAVG: 236300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236300 0 0 0 0 0 0 0 0 0 ENERGY: 236300 220.0627 713.5924 291.2940 43.1432 -22770.8229 1650.0103 8.7123 0.0000 4312.9229 -15531.0851 310.8732 -15512.5838 -15513.3748 315.1546 PRESSURE: 236350 0 0 0 0 0 0 0 0 0 GPRESSURE: 236350 0 0 0 0 0 0 0 0 0 PRESSAVG: 236350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236350 0 0 0 0 0 0 0 0 0 ENERGY: 236350 220.9185 656.5752 273.6054 38.5839 -22757.9014 1655.7433 6.9901 0.0000 4371.9132 -15533.5718 315.1252 -15515.7715 -15514.0214 313.8814 PRESSURE: 236400 0 0 0 0 0 0 0 0 0 GPRESSURE: 236400 0 0 0 0 0 0 0 0 0 PRESSAVG: 236400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236400 0 0 0 0 0 0 0 0 0 ENERGY: 236400 212.7581 720.0586 296.9595 51.7714 -22806.4448 1610.8460 3.7839 0.0000 4378.6905 -15531.5768 315.6137 -15513.2212 -15513.3643 314.2753 PRESSURE: 236450 0 0 0 0 0 0 0 0 0 GPRESSURE: 236450 0 0 0 0 0 0 0 0 0 PRESSAVG: 236450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236450 0 0 0 0 0 0 0 0 0 ENERGY: 236450 235.8207 718.1327 289.5719 47.4660 -22741.3954 1585.1180 11.6682 0.0000 4323.4619 -15530.1560 311.6329 -15511.4108 -15512.9857 315.1704 PRESSURE: 236500 0 0 0 0 0 0 0 0 0 GPRESSURE: 236500 0 0 0 0 0 0 0 0 0 PRESSAVG: 236500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236500 0 0 0 0 0 0 0 0 0 TIMING: 236500 CPU: 33589.4, 0.141612/step Wall: 33625.4, 0.142254/step, 10.4122 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 236500 211.7686 710.8045 304.8111 43.2108 -22771.5042 1597.8424 4.9938 0.0000 4367.3669 -15530.7062 314.7975 -15512.0300 -15513.7048 313.9159 PRESSURE: 236550 0 0 0 0 0 0 0 0 0 GPRESSURE: 236550 0 0 0 0 0 0 0 0 0 PRESSAVG: 236550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236550 0 0 0 0 0 0 0 0 0 ENERGY: 236550 236.1017 696.6639 287.2527 46.0640 -22865.5593 1659.6016 3.8928 0.0000 4403.4462 -15532.5363 317.3981 -15514.1810 -15513.8439 315.8423 PRESSURE: 236600 0 0 0 0 0 0 0 0 0 GPRESSURE: 236600 0 0 0 0 0 0 0 0 0 PRESSAVG: 236600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236600 0 0 0 0 0 0 0 0 0 ENERGY: 236600 218.2123 724.3820 283.6802 38.9360 -22622.7844 1516.4571 4.3617 0.0000 4305.3260 -15531.4291 310.3257 -15513.0401 -15513.1596 314.4306 PRESSURE: 236650 0 0 0 0 0 0 0 0 0 GPRESSURE: 236650 0 0 0 0 0 0 0 0 0 PRESSAVG: 236650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236650 0 0 0 0 0 0 0 0 0 ENERGY: 236650 220.3503 699.2226 301.9860 44.9180 -22697.9151 1561.1051 3.4865 0.0000 4334.8331 -15532.0135 312.4525 -15513.7238 -15513.3599 315.0336 PRESSURE: 236700 0 0 0 0 0 0 0 0 0 GPRESSURE: 236700 0 0 0 0 0 0 0 0 0 PRESSAVG: 236700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236700 0 0 0 0 0 0 0 0 0 ENERGY: 236700 251.9033 670.1486 288.1421 45.0795 -22790.5799 1633.9198 4.0963 0.0000 4366.6933 -15530.5971 314.7490 -15511.8238 -15513.3367 315.0228 PRESSURE: 236750 0 0 0 0 0 0 0 0 0 GPRESSURE: 236750 0 0 0 0 0 0 0 0 0 PRESSAVG: 236750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236750 0 0 0 0 0 0 0 0 0 ENERGY: 236750 231.1098 745.2714 290.8874 38.4579 -22828.1166 1597.8693 8.7823 0.0000 4384.4434 -15531.2951 316.0284 -15512.5361 -15513.4189 315.6358 PRESSURE: 236800 0 0 0 0 0 0 0 0 0 GPRESSURE: 236800 0 0 0 0 0 0 0 0 0 PRESSAVG: 236800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236800 0 0 0 0 0 0 0 0 0 ENERGY: 236800 227.5935 702.7758 286.2465 39.8515 -22692.1823 1588.9864 6.1233 0.0000 4308.4824 -15532.1229 310.5532 -15513.8505 -15513.3075 314.4390 PRESSURE: 236850 0 0 0 0 0 0 0 0 0 GPRESSURE: 236850 0 0 0 0 0 0 0 0 0 PRESSAVG: 236850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236850 0 0 0 0 0 0 0 0 0 ENERGY: 236850 242.0734 683.4063 300.8306 40.1665 -22681.1822 1555.5042 4.6100 0.0000 4321.4278 -15533.1636 311.4863 -15514.9730 -15513.7258 312.2033 PRESSURE: 236900 0 0 0 0 0 0 0 0 0 GPRESSURE: 236900 0 0 0 0 0 0 0 0 0 PRESSAVG: 236900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236900 0 0 0 0 0 0 0 0 0 ENERGY: 236900 248.1675 691.6526 281.1281 37.9989 -22769.9346 1672.2265 3.7722 0.0000 4303.4109 -15531.5779 310.1876 -15512.9713 -15513.1261 313.1144 PRESSURE: 236950 0 0 0 0 0 0 0 0 0 GPRESSURE: 236950 0 0 0 0 0 0 0 0 0 PRESSAVG: 236950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236950 0 0 0 0 0 0 0 0 0 ENERGY: 236950 236.6382 681.3240 286.0630 33.9058 -22733.3662 1572.9209 6.0624 0.0000 4383.5648 -15532.8871 315.9651 -15514.7462 -15513.4390 311.9689 PRESSURE: 237000 0 0 0 0 0 0 0 0 0 GPRESSURE: 237000 0 0 0 0 0 0 0 0 0 PRESSAVG: 237000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237000 0 0 0 0 0 0 0 0 0 TIMING: 237000 CPU: 33660.3, 0.141868/step Wall: 33696.3, 0.141847/step, 10.3627 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 237000 239.9009 698.2059 279.2403 42.4018 -22741.1839 1597.1117 6.7062 0.0000 4345.3245 -15532.2925 313.2087 -15513.9623 -15513.5613 311.1626 PRESSURE: 237050 0 0 0 0 0 0 0 0 0 GPRESSURE: 237050 0 0 0 0 0 0 0 0 0 PRESSAVG: 237050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237050 0 0 0 0 0 0 0 0 0 ENERGY: 237050 236.9482 680.2320 297.2135 42.9966 -22622.5876 1526.0128 3.2038 0.0000 4303.7485 -15532.2323 310.2120 -15514.2990 -15513.1931 311.0484 PRESSURE: 237100 0 0 0 0 0 0 0 0 0 GPRESSURE: 237100 0 0 0 0 0 0 0 0 0 PRESSAVG: 237100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237100 0 0 0 0 0 0 0 0 0 ENERGY: 237100 260.0837 696.1003 302.0751 38.7173 -22762.2993 1631.9494 6.9115 0.0000 4294.4809 -15531.9811 309.5439 -15513.6441 -15513.7031 310.4407 PRESSURE: 237150 0 0 0 0 0 0 0 0 0 GPRESSURE: 237150 0 0 0 0 0 0 0 0 0 PRESSAVG: 237150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237150 0 0 0 0 0 0 0 0 0 ENERGY: 237150 245.9044 708.3669 290.3471 44.5233 -22771.3084 1629.8983 3.1064 0.0000 4318.3288 -15530.8333 311.2629 -15512.4610 -15513.1607 312.9037 PRESSURE: 237200 0 0 0 0 0 0 0 0 0 GPRESSURE: 237200 0 0 0 0 0 0 0 0 0 PRESSAVG: 237200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237200 0 0 0 0 0 0 0 0 0 ENERGY: 237200 225.7507 693.3429 311.6539 37.9244 -22696.9457 1506.7697 5.2786 0.0000 4383.6241 -15532.6014 315.9693 -15514.7012 -15513.4891 315.3299 PRESSURE: 237250 0 0 0 0 0 0 0 0 0 GPRESSURE: 237250 0 0 0 0 0 0 0 0 0 PRESSAVG: 237250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237250 0 0 0 0 0 0 0 0 0 ENERGY: 237250 238.6496 702.8072 311.1370 45.6936 -22705.0865 1564.5814 5.1488 0.0000 4305.4137 -15531.6551 310.3320 -15513.6104 -15513.5332 311.7189 PRESSURE: 237300 0 0 0 0 0 0 0 0 0 GPRESSURE: 237300 0 0 0 0 0 0 0 0 0 PRESSAVG: 237300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237300 0 0 0 0 0 0 0 0 0 ENERGY: 237300 248.2197 699.4839 282.7431 41.0079 -22809.6089 1697.5496 6.8047 0.0000 4303.8908 -15529.9093 310.2222 -15511.2206 -15513.3818 314.5362 PRESSURE: 237350 0 0 0 0 0 0 0 0 0 GPRESSURE: 237350 0 0 0 0 0 0 0 0 0 PRESSAVG: 237350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237350 0 0 0 0 0 0 0 0 0 ENERGY: 237350 220.9464 741.8655 282.9886 41.5549 -22855.7425 1621.1784 5.9994 0.0000 4409.4036 -15531.8056 317.8275 -15513.6365 -15513.7826 315.0708 PRESSURE: 237400 0 0 0 0 0 0 0 0 0 GPRESSURE: 237400 0 0 0 0 0 0 0 0 0 PRESSAVG: 237400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237400 0 0 0 0 0 0 0 0 0 ENERGY: 237400 222.1056 703.9780 297.9161 34.9868 -22762.9024 1584.0230 2.8399 0.0000 4385.8050 -15531.2481 316.1265 -15512.9021 -15513.4086 315.7533 PRESSURE: 237450 0 0 0 0 0 0 0 0 0 GPRESSURE: 237450 0 0 0 0 0 0 0 0 0 PRESSAVG: 237450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237450 0 0 0 0 0 0 0 0 0 ENERGY: 237450 221.8318 701.7675 292.2875 31.7688 -22608.1100 1414.8215 4.0148 0.0000 4408.7294 -15532.8888 317.7789 -15515.0744 -15513.7459 313.8798 PRESSURE: 237500 0 0 0 0 0 0 0 0 0 GPRESSURE: 237500 0 0 0 0 0 0 0 0 0 PRESSAVG: 237500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237500 0 0 0 0 0 0 0 0 0 TIMING: 237500 CPU: 33731.2, 0.141672/step Wall: 33767.2, 0.141657/step, 10.3292 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 237500 229.1616 702.2106 290.6104 43.4437 -22880.9547 1687.6930 2.6831 0.0000 4392.4717 -15532.6806 316.6071 -15514.5278 -15514.0175 315.8025 PRESSURE: 237550 0 0 0 0 0 0 0 0 0 GPRESSURE: 237550 0 0 0 0 0 0 0 0 0 PRESSAVG: 237550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237550 0 0 0 0 0 0 0 0 0 ENERGY: 237550 233.6790 703.2841 285.4471 44.2076 -22670.4474 1552.7646 7.0144 0.0000 4311.9808 -15532.0698 310.8053 -15513.9275 -15513.3565 314.0017 PRESSURE: 237600 0 0 0 0 0 0 0 0 0 GPRESSURE: 237600 0 0 0 0 0 0 0 0 0 PRESSAVG: 237600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237600 0 0 0 0 0 0 0 0 0 ENERGY: 237600 239.4532 724.7965 294.6715 49.2951 -22776.8259 1579.3203 3.0609 0.0000 4354.7154 -15531.5131 313.8856 -15513.0664 -15513.7840 315.1911 PRESSURE: 237650 0 0 0 0 0 0 0 0 0 GPRESSURE: 237650 0 0 0 0 0 0 0 0 0 PRESSAVG: 237650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237650 0 0 0 0 0 0 0 0 0 ENERGY: 237650 272.7035 713.7745 309.7926 51.5778 -22803.2890 1559.1948 3.8659 0.0000 4361.0814 -15531.2984 314.3445 -15512.8188 -15513.5037 314.5694 PRESSURE: 237700 0 0 0 0 0 0 0 0 0 GPRESSURE: 237700 0 0 0 0 0 0 0 0 0 PRESSAVG: 237700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237700 0 0 0 0 0 0 0 0 0 ENERGY: 237700 262.5213 711.9449 288.3727 45.3511 -22723.9252 1546.8932 4.5165 0.0000 4332.8965 -15531.4291 312.3129 -15513.0940 -15513.7690 315.7523 PRESSURE: 237750 0 0 0 0 0 0 0 0 0 GPRESSURE: 237750 0 0 0 0 0 0 0 0 0 PRESSAVG: 237750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237750 0 0 0 0 0 0 0 0 0 ENERGY: 237750 245.1908 711.7214 286.2093 29.7664 -22912.9652 1683.5725 1.9164 0.0000 4421.1906 -15533.3978 318.6771 -15515.3231 -15513.9031 313.1345 PRESSURE: 237800 0 0 0 0 0 0 0 0 0 GPRESSURE: 237800 0 0 0 0 0 0 0 0 0 PRESSAVG: 237800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237800 0 0 0 0 0 0 0 0 0 ENERGY: 237800 239.3547 705.8808 293.1376 35.6864 -22730.1038 1570.8352 1.7077 0.0000 4352.3259 -15531.1756 313.7134 -15512.3460 -15513.8535 313.4131 PRESSURE: 237850 0 0 0 0 0 0 0 0 0 GPRESSURE: 237850 0 0 0 0 0 0 0 0 0 PRESSAVG: 237850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237850 0 0 0 0 0 0 0 0 0 ENERGY: 237850 232.4524 715.7245 306.4088 44.0191 -22814.1722 1624.1860 4.8893 0.0000 4355.5759 -15530.9161 313.9476 -15512.0344 -15513.6131 314.7714 PRESSURE: 237900 0 0 0 0 0 0 0 0 0 GPRESSURE: 237900 0 0 0 0 0 0 0 0 0 PRESSAVG: 237900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237900 0 0 0 0 0 0 0 0 0 ENERGY: 237900 256.4295 673.6249 283.9965 40.6439 -22754.4346 1611.6178 8.0272 0.0000 4347.9228 -15532.1720 313.3960 -15513.5448 -15513.7196 313.9343 PRESSURE: 237950 0 0 0 0 0 0 0 0 0 GPRESSURE: 237950 0 0 0 0 0 0 0 0 0 PRESSAVG: 237950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237950 0 0 0 0 0 0 0 0 0 ENERGY: 237950 244.2861 729.9951 295.4625 41.5167 -22860.9675 1656.1009 4.7235 0.0000 4357.9511 -15530.9316 314.1189 -15511.8900 -15513.6688 313.7260 PRESSURE: 238000 0 0 0 0 0 0 0 0 0 GPRESSURE: 238000 0 0 0 0 0 0 0 0 0 PRESSAVG: 238000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238000 0 0 0 0 0 0 0 0 0 TIMING: 238000 CPU: 33802.2, 0.141964/step Wall: 33838.1, 0.141948/step, 10.3307 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 238000 235.0172 691.0836 305.0284 47.2503 -22734.2931 1545.2848 0.5484 0.0000 4377.1881 -15532.8923 315.5054 -15514.9424 -15513.2763 316.3075 PRESSURE: 238050 0 0 0 0 0 0 0 0 0 GPRESSURE: 238050 0 0 0 0 0 0 0 0 0 PRESSAVG: 238050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238050 0 0 0 0 0 0 0 0 0 ENERGY: 238050 239.6277 703.6463 289.6447 35.7201 -22756.8371 1591.0104 2.7027 0.0000 4362.6298 -15531.8554 314.4561 -15513.1988 -15514.0757 314.0064 PRESSURE: 238100 0 0 0 0 0 0 0 0 0 GPRESSURE: 238100 0 0 0 0 0 0 0 0 0 PRESSAVG: 238100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238100 0 0 0 0 0 0 0 0 0 ENERGY: 238100 226.3513 712.4612 302.6154 46.9745 -22826.4534 1610.6988 4.6173 0.0000 4389.4210 -15533.3139 316.3872 -15515.2277 -15513.9009 314.3972 PRESSURE: 238150 0 0 0 0 0 0 0 0 0 GPRESSURE: 238150 0 0 0 0 0 0 0 0 0 PRESSAVG: 238150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238150 0 0 0 0 0 0 0 0 0 ENERGY: 238150 224.5984 714.5846 288.4445 40.5593 -22696.5446 1548.0490 3.8668 0.0000 4344.5030 -15531.9390 313.1495 -15513.4430 -15513.6087 313.5501 PRESSURE: 238200 0 0 0 0 0 0 0 0 0 GPRESSURE: 238200 0 0 0 0 0 0 0 0 0 PRESSAVG: 238200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238200 0 0 0 0 0 0 0 0 0 ENERGY: 238200 230.0902 721.5457 302.2975 40.8604 -22830.3434 1643.2810 1.9544 0.0000 4357.8624 -15532.4517 314.1125 -15514.0313 -15513.3768 315.2982 PRESSURE: 238250 0 0 0 0 0 0 0 0 0 GPRESSURE: 238250 0 0 0 0 0 0 0 0 0 PRESSAVG: 238250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238250 0 0 0 0 0 0 0 0 0 ENERGY: 238250 231.8530 725.7821 290.3176 35.8839 -22787.6047 1609.0960 4.8199 0.0000 4357.3924 -15532.4599 314.0786 -15514.0812 -15513.9043 315.0887 PRESSURE: 238300 0 0 0 0 0 0 0 0 0 GPRESSURE: 238300 0 0 0 0 0 0 0 0 0 PRESSAVG: 238300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238300 0 0 0 0 0 0 0 0 0 ENERGY: 238300 240.7451 709.9619 286.5656 41.3834 -22761.1656 1605.6739 3.7213 0.0000 4341.4467 -15531.6677 312.9292 -15513.1691 -15513.6524 315.1836 PRESSURE: 238350 0 0 0 0 0 0 0 0 0 GPRESSURE: 238350 0 0 0 0 0 0 0 0 0 PRESSAVG: 238350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238350 0 0 0 0 0 0 0 0 0 ENERGY: 238350 215.2107 696.6860 289.0828 44.4641 -22713.3567 1562.3547 3.6038 0.0000 4368.6958 -15533.2589 314.8933 -15515.1313 -15514.1327 314.0091 PRESSURE: 238400 0 0 0 0 0 0 0 0 0 GPRESSURE: 238400 0 0 0 0 0 0 0 0 0 PRESSAVG: 238400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238400 0 0 0 0 0 0 0 0 0 ENERGY: 238400 263.3986 693.0291 296.4692 36.7873 -22700.3240 1547.0372 3.6367 0.0000 4327.3512 -15532.6147 311.9132 -15514.3168 -15513.6084 313.3529 PRESSURE: 238450 0 0 0 0 0 0 0 0 0 GPRESSURE: 238450 0 0 0 0 0 0 0 0 0 PRESSAVG: 238450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238450 0 0 0 0 0 0 0 0 0 ENERGY: 238450 222.6597 738.3930 295.1650 38.9498 -22843.8074 1633.7806 4.1744 0.0000 4377.3400 -15533.3448 315.5164 -15515.1210 -15514.2559 313.8941 PRESSURE: 238500 0 0 0 0 0 0 0 0 0 GPRESSURE: 238500 0 0 0 0 0 0 0 0 0 PRESSAVG: 238500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238500 0 0 0 0 0 0 0 0 0 TIMING: 238500 CPU: 33873.1, 0.141878/step Wall: 33909.4, 0.142495/step, 10.3507 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 238500 230.1864 744.0439 288.1394 53.2984 -22964.5903 1737.5426 3.1683 0.0000 4376.8468 -15531.3645 315.4808 -15512.2518 -15514.0069 316.7535 PRESSURE: 238550 0 0 0 0 0 0 0 0 0 GPRESSURE: 238550 0 0 0 0 0 0 0 0 0 PRESSAVG: 238550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238550 0 0 0 0 0 0 0 0 0 ENERGY: 238550 245.7836 717.4402 316.7467 41.9138 -22667.5947 1495.4159 3.4471 0.0000 4315.9637 -15530.8836 311.0924 -15511.7277 -15513.8505 316.4883 PRESSURE: 238600 0 0 0 0 0 0 0 0 0 GPRESSURE: 238600 0 0 0 0 0 0 0 0 0 PRESSAVG: 238600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238600 0 0 0 0 0 0 0 0 0 ENERGY: 238600 227.2664 726.8968 298.2588 39.0597 -22768.0154 1615.1352 6.3751 0.0000 4322.7459 -15532.2776 311.5813 -15513.6554 -15513.4979 314.5131 PRESSURE: 238650 0 0 0 0 0 0 0 0 0 GPRESSURE: 238650 0 0 0 0 0 0 0 0 0 PRESSAVG: 238650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238650 0 0 0 0 0 0 0 0 0 ENERGY: 238650 231.5955 753.3860 304.7877 49.4055 -22873.3260 1677.2021 3.2219 0.0000 4323.2308 -15530.4963 311.6162 -15511.3925 -15513.5307 314.3242 PRESSURE: 238700 0 0 0 0 0 0 0 0 0 GPRESSURE: 238700 0 0 0 0 0 0 0 0 0 PRESSAVG: 238700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238700 0 0 0 0 0 0 0 0 0 ENERGY: 238700 252.2476 704.1034 298.4967 41.1256 -22908.5475 1708.2150 5.9280 0.0000 4366.7535 -15531.6777 314.7533 -15512.8860 -15513.5347 316.8214 PRESSURE: 238750 0 0 0 0 0 0 0 0 0 GPRESSURE: 238750 0 0 0 0 0 0 0 0 0 PRESSAVG: 238750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238750 0 0 0 0 0 0 0 0 0 ENERGY: 238750 225.5273 687.7507 285.8606 53.6350 -22835.1587 1675.9591 5.7366 0.0000 4366.3569 -15534.3324 314.7247 -15516.3895 -15513.7775 315.8849 PRESSURE: 238800 0 0 0 0 0 0 0 0 0 GPRESSURE: 238800 0 0 0 0 0 0 0 0 0 PRESSAVG: 238800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238800 0 0 0 0 0 0 0 0 0 ENERGY: 238800 238.6297 703.2974 289.0741 41.3829 -22834.0936 1692.8458 7.7376 0.0000 4329.8535 -15531.2726 312.0936 -15512.4556 -15513.6978 314.4490 PRESSURE: 238850 0 0 0 0 0 0 0 0 0 GPRESSURE: 238850 0 0 0 0 0 0 0 0 0 PRESSAVG: 238850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238850 0 0 0 0 0 0 0 0 0 ENERGY: 238850 225.0174 745.2160 303.3567 44.6592 -22780.3321 1598.4412 5.5426 0.0000 4326.5335 -15531.5656 311.8543 -15512.9348 -15513.6354 313.5436 PRESSURE: 238900 0 0 0 0 0 0 0 0 0 GPRESSURE: 238900 0 0 0 0 0 0 0 0 0 PRESSAVG: 238900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238900 0 0 0 0 0 0 0 0 0 ENERGY: 238900 255.9101 691.1225 291.4997 44.0734 -22823.3882 1627.5522 7.7123 0.0000 4374.7374 -15530.7806 315.3288 -15511.9410 -15513.6863 314.9699 PRESSURE: 238950 0 0 0 0 0 0 0 0 0 GPRESSURE: 238950 0 0 0 0 0 0 0 0 0 PRESSAVG: 238950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238950 0 0 0 0 0 0 0 0 0 ENERGY: 238950 248.4456 720.9527 293.3663 39.7102 -22817.1285 1539.7810 5.2465 0.0000 4437.9745 -15531.6517 319.8869 -15512.8298 -15513.9813 317.0074 PRESSURE: 239000 0 0 0 0 0 0 0 0 0 GPRESSURE: 239000 0 0 0 0 0 0 0 0 0 PRESSAVG: 239000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239000 0 0 0 0 0 0 0 0 0 TIMING: 239000 CPU: 33944.1, 0.142084/step Wall: 33980.4, 0.142073/step, 10.3003 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 239000 217.3279 714.5631 273.9081 36.6200 -22923.8488 1733.8895 5.9339 0.0000 4408.0797 -15533.5266 317.7321 -15515.4132 -15513.6177 315.7792 PRESSURE: 239050 0 0 0 0 0 0 0 0 0 GPRESSURE: 239050 0 0 0 0 0 0 0 0 0 PRESSAVG: 239050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239050 0 0 0 0 0 0 0 0 0 ENERGY: 239050 237.9714 694.9469 295.6287 41.3925 -22903.5168 1649.5017 3.9400 0.0000 4447.7048 -15532.4309 320.5883 -15514.0789 -15513.9102 318.7944 PRESSURE: 239100 0 0 0 0 0 0 0 0 0 GPRESSURE: 239100 0 0 0 0 0 0 0 0 0 PRESSAVG: 239100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239100 0 0 0 0 0 0 0 0 0 ENERGY: 239100 242.2509 725.1512 300.6527 42.6886 -22842.4990 1611.6401 3.4409 0.0000 4385.2484 -15531.4262 316.0864 -15512.9362 -15513.5132 315.2511 PRESSURE: 239150 0 0 0 0 0 0 0 0 0 GPRESSURE: 239150 0 0 0 0 0 0 0 0 0 PRESSAVG: 239150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239150 0 0 0 0 0 0 0 0 0 ENERGY: 239150 221.0918 704.9112 306.6217 41.2484 -22724.5031 1582.4162 5.5292 0.0000 4330.0882 -15532.5964 312.1105 -15514.7284 -15513.6344 315.4972 PRESSURE: 239200 0 0 0 0 0 0 0 0 0 GPRESSURE: 239200 0 0 0 0 0 0 0 0 0 PRESSAVG: 239200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239200 0 0 0 0 0 0 0 0 0 ENERGY: 239200 243.6272 698.8111 300.4477 43.4256 -22800.3537 1705.3667 3.1429 0.0000 4274.3615 -15531.1711 308.0938 -15512.8498 -15513.2448 314.5495 PRESSURE: 239250 0 0 0 0 0 0 0 0 0 GPRESSURE: 239250 0 0 0 0 0 0 0 0 0 PRESSAVG: 239250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239250 0 0 0 0 0 0 0 0 0 ENERGY: 239250 233.1333 705.7384 306.0002 42.2950 -22790.9741 1634.9236 4.3548 0.0000 4332.0831 -15532.4456 312.2543 -15514.5644 -15513.8789 312.1307 PRESSURE: 239300 0 0 0 0 0 0 0 0 0 GPRESSURE: 239300 0 0 0 0 0 0 0 0 0 PRESSAVG: 239300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239300 0 0 0 0 0 0 0 0 0 ENERGY: 239300 224.4716 693.0919 313.0737 50.4001 -22779.7878 1614.3172 5.1382 0.0000 4347.6538 -15531.6413 313.3766 -15513.6484 -15513.3411 314.5473 PRESSURE: 239350 0 0 0 0 0 0 0 0 0 GPRESSURE: 239350 0 0 0 0 0 0 0 0 0 PRESSAVG: 239350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239350 0 0 0 0 0 0 0 0 0 ENERGY: 239350 203.0255 726.1876 295.9431 42.5418 -22687.0686 1478.8612 9.7278 0.0000 4399.1862 -15531.5954 317.0911 -15513.8038 -15513.7165 312.3705 PRESSURE: 239400 0 0 0 0 0 0 0 0 0 GPRESSURE: 239400 0 0 0 0 0 0 0 0 0 PRESSAVG: 239400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239400 0 0 0 0 0 0 0 0 0 ENERGY: 239400 207.4144 681.5807 303.2141 39.8739 -22778.4560 1648.6845 4.6075 0.0000 4361.3707 -15531.7102 314.3653 -15513.8612 -15513.4658 315.4438 PRESSURE: 239450 0 0 0 0 0 0 0 0 0 GPRESSURE: 239450 0 0 0 0 0 0 0 0 0 PRESSAVG: 239450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239450 0 0 0 0 0 0 0 0 0 ENERGY: 239450 233.7734 692.1875 304.3293 33.1213 -22689.4552 1561.1062 6.1985 0.0000 4326.4073 -15532.3317 311.8452 -15514.6214 -15513.5854 314.6246 PRESSURE: 239500 0 0 0 0 0 0 0 0 0 GPRESSURE: 239500 0 0 0 0 0 0 0 0 0 PRESSAVG: 239500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239500 0 0 0 0 0 0 0 0 0 TIMING: 239500 CPU: 34015.2, 0.142166/step Wall: 34051.5, 0.142151/step, 10.2862 hours remaining, 23716 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 239500 233.7067 683.9942 304.8757 39.5083 -22696.6262 1536.5523 8.9606 0.0000 4357.3249 -15531.7035 314.0737 -15513.5654 -15513.7126 313.8868 PRESSURE: 239550 0 0 0 0 0 0 0 0 0 GPRESSURE: 239550 0 0 0 0 0 0 0 0 0 PRESSAVG: 239550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239550 0 0 0 0 0 0 0 0 0 ENERGY: 239550 242.8856 690.3848 294.8032 30.5680 -22895.9408 1680.6416 3.9349 0.0000 4420.0077 -15532.7149 318.5919 -15514.6333 -15513.8517 314.8607 PRESSURE: 239600 0 0 0 0 0 0 0 0 0 GPRESSURE: 239600 0 0 0 0 0 0 0 0 0 PRESSAVG: 239600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239600 0 0 0 0 0 0 0 0 0 ENERGY: 239600 231.6635 689.1997 295.7372 40.7781 -22727.4366 1568.9587 4.9566 0.0000 4363.3170 -15532.8256 314.5056 -15514.8224 -15513.6351 314.8867 PRESSURE: 239650 0 0 0 0 0 0 0 0 0 GPRESSURE: 239650 0 0 0 0 0 0 0 0 0 PRESSAVG: 239650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239650 0 0 0 0 0 0 0 0 0 ENERGY: 239650 231.0890 684.0019 309.0929 47.6857 -22851.7484 1661.8374 4.7174 0.0000 4381.4830 -15531.8410 315.8150 -15513.4941 -15513.7760 312.6446 PRESSURE: 239700 0 0 0 0 0 0 0 0 0 GPRESSURE: 239700 0 0 0 0 0 0 0 0 0 PRESSAVG: 239700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239700 0 0 0 0 0 0 0 0 0 ENERGY: 239700 245.2634 690.8826 307.0217 41.4559 -22845.3068 1635.3622 5.5353 0.0000 4388.3325 -15531.4533 316.3087 -15512.9799 -15513.5176 315.7805 PRESSURE: 239750 0 0 0 0 0 0 0 0 0 GPRESSURE: 239750 0 0 0 0 0 0 0 0 0 PRESSAVG: 239750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239750 0 0 0 0 0 0 0 0 0 ENERGY: 239750 231.7062 713.4880 294.2160 36.5999 -22784.2313 1557.2279 3.8829 0.0000 4415.3881 -15531.7225 318.2589 -15513.3416 -15513.4760 316.2903 PRESSURE: 239800 0 0 0 0 0 0 0 0 0 GPRESSURE: 239800 0 0 0 0 0 0 0 0 0 PRESSAVG: 239800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239800 0 0 0 0 0 0 0 0 0 ENERGY: 239800 230.1271 699.8626 302.6880 45.4797 -22845.7571 1598.5663 4.2764 0.0000 4431.6088 -15533.1483 319.4281 -15515.2564 -15513.8057 316.8962 PRESSURE: 239850 0 0 0 0 0 0 0 0 0 GPRESSURE: 239850 0 0 0 0 0 0 0 0 0 PRESSAVG: 239850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239850 0 0 0 0 0 0 0 0 0 ENERGY: 239850 244.2775 673.6243 284.6467 34.3049 -22673.3822 1552.7099 1.8216 0.0000 4349.4926 -15532.5048 313.5092 -15514.7140 -15513.3302 313.8106 PRESSURE: 239900 0 0 0 0 0 0 0 0 0 GPRESSURE: 239900 0 0 0 0 0 0 0 0 0 PRESSAVG: 239900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239900 0 0 0 0 0 0 0 0 0 ENERGY: 239900 247.5532 684.5230 307.3275 40.0991 -22779.1406 1594.4779 3.3017 0.0000 4369.9693 -15531.8890 314.9851 -15513.5900 -15513.6346 314.6878 PRESSURE: 239950 0 0 0 0 0 0 0 0 0 GPRESSURE: 239950 0 0 0 0 0 0 0 0 0 PRESSAVG: 239950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239950 0 0 0 0 0 0 0 0 0 ENERGY: 239950 241.5052 708.0006 312.0099 50.4997 -22774.3392 1573.8514 5.8209 0.0000 4352.0143 -15530.6372 313.6909 -15511.9847 -15513.4519 314.9191 PRESSURE: 240000 0 0 0 0 0 0 0 0 0 GPRESSURE: 240000 0 0 0 0 0 0 0 0 0 PRESSAVG: 240000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240000 0 0 0 0 0 0 0 0 0 TIMING: 240000 CPU: 34086.3, 0.14215/step Wall: 34122.6, 0.142131/step, 10.265 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 240000 240.7604 712.1184 285.3996 40.5075 -22681.0752 1535.5432 3.4996 0.0000 4332.1500 -15531.0966 312.2591 -15512.7295 -15513.5574 313.8359 PRESSURE: 240050 0 0 0 0 0 0 0 0 0 GPRESSURE: 240050 0 0 0 0 0 0 0 0 0 PRESSAVG: 240050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240050 0 0 0 0 0 0 0 0 0 ENERGY: 240050 218.6918 716.2965 290.4053 42.5649 -22820.6164 1580.3663 3.9690 0.0000 4436.3753 -15531.9474 319.7716 -15513.7877 -15513.5834 314.7652 PRESSURE: 240100 0 0 0 0 0 0 0 0 0 GPRESSURE: 240100 0 0 0 0 0 0 0 0 0 PRESSAVG: 240100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240100 0 0 0 0 0 0 0 0 0 ENERGY: 240100 238.1556 718.8375 305.2954 45.6250 -22938.8326 1656.1689 5.2091 0.0000 4437.3818 -15532.1594 319.8442 -15514.0152 -15513.7611 317.5703 PRESSURE: 240150 0 0 0 0 0 0 0 0 0 GPRESSURE: 240150 0 0 0 0 0 0 0 0 0 PRESSAVG: 240150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240150 0 0 0 0 0 0 0 0 0 ENERGY: 240150 216.3181 708.8064 293.8416 41.8469 -22827.8107 1632.0419 4.3815 0.0000 4397.7128 -15532.8616 316.9849 -15514.9374 -15513.9375 315.9095 PRESSURE: 240200 0 0 0 0 0 0 0 0 0 GPRESSURE: 240200 0 0 0 0 0 0 0 0 0 PRESSAVG: 240200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240200 0 0 0 0 0 0 0 0 0 ENERGY: 240200 234.3839 703.7613 283.3570 39.5503 -22683.5437 1561.7891 3.4428 0.0000 4326.2517 -15531.0077 311.8340 -15512.6314 -15513.6564 314.8405 PRESSURE: 240250 0 0 0 0 0 0 0 0 0 GPRESSURE: 240250 0 0 0 0 0 0 0 0 0 PRESSAVG: 240250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240250 0 0 0 0 0 0 0 0 0 ENERGY: 240250 222.3087 684.7747 301.8679 44.3939 -22784.6340 1603.0044 5.8504 0.0000 4390.7508 -15531.6832 316.4830 -15513.5225 -15514.0076 314.2828 PRESSURE: 240300 0 0 0 0 0 0 0 0 0 GPRESSURE: 240300 0 0 0 0 0 0 0 0 0 PRESSAVG: 240300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240300 0 0 0 0 0 0 0 0 0 ENERGY: 240300 228.7750 701.2947 291.3199 35.9395 -22826.9831 1586.2745 3.4891 0.0000 4447.6395 -15532.2510 320.5835 -15514.1140 -15514.2320 315.6533 PRESSURE: 240350 0 0 0 0 0 0 0 0 0 GPRESSURE: 240350 0 0 0 0 0 0 0 0 0 PRESSAVG: 240350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240350 0 0 0 0 0 0 0 0 0 ENERGY: 240350 228.4913 697.9264 305.6990 38.4097 -22826.8625 1610.3789 9.7503 0.0000 4402.9126 -15533.2944 317.3596 -15515.6488 -15513.8703 316.0538 PRESSURE: 240400 0 0 0 0 0 0 0 0 0 GPRESSURE: 240400 0 0 0 0 0 0 0 0 0 PRESSAVG: 240400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240400 0 0 0 0 0 0 0 0 0 ENERGY: 240400 227.6020 692.2757 287.0388 42.5174 -22860.1334 1666.0572 4.4631 0.0000 4407.3010 -15532.8783 317.6760 -15514.9231 -15513.8536 319.4040 PRESSURE: 240450 0 0 0 0 0 0 0 0 0 GPRESSURE: 240450 0 0 0 0 0 0 0 0 0 PRESSAVG: 240450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240450 0 0 0 0 0 0 0 0 0 ENERGY: 240450 221.3741 691.8459 304.8797 40.9705 -22612.4203 1457.0005 5.6217 0.0000 4357.6339 -15533.0939 314.0960 -15515.4333 -15513.5309 313.8108 PRESSURE: 240500 0 0 0 0 0 0 0 0 0 GPRESSURE: 240500 0 0 0 0 0 0 0 0 0 PRESSAVG: 240500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240500 0 0 0 0 0 0 0 0 0 TIMING: 240500 CPU: 34157.3, 0.141922/step Wall: 34193.9, 0.142567/step, 10.2767 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 240500 229.0978 702.2915 293.6837 40.6384 -22878.6149 1614.3308 6.1600 0.0000 4459.8801 -15532.5327 321.4658 -15514.4536 -15514.1693 314.4698 PRESSURE: 240550 0 0 0 0 0 0 0 0 0 GPRESSURE: 240550 0 0 0 0 0 0 0 0 0 PRESSAVG: 240550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240550 0 0 0 0 0 0 0 0 0 ENERGY: 240550 241.4850 659.5374 306.5933 45.4605 -22925.8777 1765.4177 5.4238 0.0000 4369.8813 -15532.0788 314.9788 -15513.8161 -15513.7306 319.2319 PRESSURE: 240600 0 0 0 0 0 0 0 0 0 GPRESSURE: 240600 0 0 0 0 0 0 0 0 0 PRESSAVG: 240600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240600 0 0 0 0 0 0 0 0 0 ENERGY: 240600 214.1036 698.0471 294.4126 38.1674 -22708.4306 1587.6155 6.8814 0.0000 4336.8900 -15532.3129 312.6008 -15514.1045 -15513.8212 315.6846 PRESSURE: 240650 0 0 0 0 0 0 0 0 0 GPRESSURE: 240650 0 0 0 0 0 0 0 0 0 PRESSAVG: 240650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240650 0 0 0 0 0 0 0 0 0 ENERGY: 240650 226.7270 695.1057 300.0615 35.3009 -22695.6240 1535.6434 5.8355 0.0000 4365.8131 -15531.1369 314.6855 -15512.7360 -15513.8921 311.4419 PRESSURE: 240700 0 0 0 0 0 0 0 0 0 GPRESSURE: 240700 0 0 0 0 0 0 0 0 0 PRESSAVG: 240700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240700 0 0 0 0 0 0 0 0 0 ENERGY: 240700 227.9610 710.1918 295.3116 42.1137 -22653.2545 1502.5047 1.5038 0.0000 4341.4412 -15532.2268 312.9288 -15514.1417 -15513.8070 312.6415 PRESSURE: 240750 0 0 0 0 0 0 0 0 0 GPRESSURE: 240750 0 0 0 0 0 0 0 0 0 PRESSAVG: 240750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240750 0 0 0 0 0 0 0 0 0 ENERGY: 240750 253.6360 741.2446 288.1199 38.1348 -22871.7869 1689.2138 5.9594 0.0000 4324.2507 -15531.2276 311.6897 -15512.8612 -15513.4122 314.8640 PRESSURE: 240800 0 0 0 0 0 0 0 0 0 GPRESSURE: 240800 0 0 0 0 0 0 0 0 0 PRESSAVG: 240800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240800 0 0 0 0 0 0 0 0 0 ENERGY: 240800 225.7639 692.9959 296.5584 38.5482 -22759.1043 1535.9228 5.2861 0.0000 4431.3329 -15532.6961 319.4082 -15514.9098 -15513.8405 316.4967 PRESSURE: 240850 0 0 0 0 0 0 0 0 0 GPRESSURE: 240850 0 0 0 0 0 0 0 0 0 PRESSAVG: 240850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240850 0 0 0 0 0 0 0 0 0 ENERGY: 240850 251.8453 680.1079 294.3335 44.5952 -22841.0739 1639.0774 6.5433 0.0000 4392.5551 -15532.0162 316.6131 -15514.0710 -15514.0428 314.0816 PRESSURE: 240900 0 0 0 0 0 0 0 0 0 GPRESSURE: 240900 0 0 0 0 0 0 0 0 0 PRESSAVG: 240900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240900 0 0 0 0 0 0 0 0 0 ENERGY: 240900 223.2460 709.6453 300.5169 44.7830 -22913.3672 1694.1266 8.0696 0.0000 4400.0556 -15532.9242 317.1537 -15515.1365 -15514.0423 314.9339 PRESSURE: 240950 0 0 0 0 0 0 0 0 0 GPRESSURE: 240950 0 0 0 0 0 0 0 0 0 PRESSAVG: 240950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240950 0 0 0 0 0 0 0 0 0 ENERGY: 240950 217.1083 696.8212 292.8459 35.6217 -22772.2131 1722.3272 8.1922 0.0000 4267.2080 -15532.0887 307.5781 -15514.4100 -15513.4364 314.3263 PRESSURE: 241000 0 0 0 0 0 0 0 0 0 GPRESSURE: 241000 0 0 0 0 0 0 0 0 0 PRESSAVG: 241000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241000 0 0 0 0 0 0 0 0 0 TIMING: 241000 CPU: 34228.2, 0.141962/step Wall: 34264.8, 0.141945/step, 10.2121 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 241000 230.8161 694.2993 284.8723 35.4997 -22651.3184 1555.3424 3.1782 0.0000 4315.9686 -15531.3418 311.0928 -15513.2688 -15513.9275 312.8963 PRESSURE: 241050 0 0 0 0 0 0 0 0 0 GPRESSURE: 241050 0 0 0 0 0 0 0 0 0 PRESSAVG: 241050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241050 0 0 0 0 0 0 0 0 0 ENERGY: 241050 208.4761 694.5879 297.3592 38.1438 -22776.9744 1578.8711 2.3260 0.0000 4422.4241 -15534.7862 318.7660 -15517.3886 -15514.7041 310.5986 PRESSURE: 241100 0 0 0 0 0 0 0 0 0 GPRESSURE: 241100 0 0 0 0 0 0 0 0 0 PRESSAVG: 241100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241100 0 0 0 0 0 0 0 0 0 ENERGY: 241100 237.7762 680.1200 303.4648 40.8071 -22754.3991 1594.8073 3.5176 0.0000 4360.0506 -15533.8554 314.2702 -15516.0037 -15514.1039 313.5987 PRESSURE: 241150 0 0 0 0 0 0 0 0 0 GPRESSURE: 241150 0 0 0 0 0 0 0 0 0 PRESSAVG: 241150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241150 0 0 0 0 0 0 0 0 0 ENERGY: 241150 239.5982 688.5861 286.7512 36.4141 -22663.9678 1570.0048 1.7623 0.0000 4309.2842 -15531.5670 310.6110 -15513.1697 -15513.6047 309.4019 PRESSURE: 241200 0 0 0 0 0 0 0 0 0 GPRESSURE: 241200 0 0 0 0 0 0 0 0 0 PRESSAVG: 241200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241200 0 0 0 0 0 0 0 0 0 ENERGY: 241200 233.0539 711.9379 295.9676 42.2414 -22786.2155 1596.1632 3.3942 0.0000 4370.3154 -15533.1419 315.0101 -15514.9549 -15514.6074 312.8746 PRESSURE: 241250 0 0 0 0 0 0 0 0 0 GPRESSURE: 241250 0 0 0 0 0 0 0 0 0 PRESSAVG: 241250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241250 0 0 0 0 0 0 0 0 0 ENERGY: 241250 228.7748 696.2622 303.0106 45.2048 -22787.4138 1594.1922 6.5075 0.0000 4381.4915 -15531.9703 315.8156 -15513.6146 -15513.4271 315.2217 PRESSURE: 241300 0 0 0 0 0 0 0 0 0 GPRESSURE: 241300 0 0 0 0 0 0 0 0 0 PRESSAVG: 241300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241300 0 0 0 0 0 0 0 0 0 ENERGY: 241300 220.3395 705.1456 294.0115 42.9877 -22726.0926 1626.4734 1.3464 0.0000 4303.0771 -15532.7115 310.1636 -15514.6151 -15513.4467 315.4959 PRESSURE: 241350 0 0 0 0 0 0 0 0 0 GPRESSURE: 241350 0 0 0 0 0 0 0 0 0 PRESSAVG: 241350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241350 0 0 0 0 0 0 0 0 0 ENERGY: 241350 241.1446 678.4518 305.7844 47.3725 -22619.0251 1472.5523 3.1221 0.0000 4338.0653 -15532.5320 312.6855 -15514.7265 -15513.6389 311.1351 PRESSURE: 241400 0 0 0 0 0 0 0 0 0 GPRESSURE: 241400 0 0 0 0 0 0 0 0 0 PRESSAVG: 241400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241400 0 0 0 0 0 0 0 0 0 ENERGY: 241400 237.7760 701.8749 288.9384 37.0714 -22664.7998 1517.5181 6.6839 0.0000 4343.1461 -15531.7910 313.0517 -15513.7585 -15513.6450 310.4662 PRESSURE: 241450 0 0 0 0 0 0 0 0 0 GPRESSURE: 241450 0 0 0 0 0 0 0 0 0 PRESSAVG: 241450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241450 0 0 0 0 0 0 0 0 0 ENERGY: 241450 250.3180 689.8263 291.8231 39.0344 -22915.4130 1685.7465 8.0958 0.0000 4418.4653 -15532.1038 318.4807 -15513.9284 -15513.6245 315.0217 PRESSURE: 241500 0 0 0 0 0 0 0 0 0 GPRESSURE: 241500 0 0 0 0 0 0 0 0 0 PRESSAVG: 241500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241500 0 0 0 0 0 0 0 0 0 TIMING: 241500 CPU: 34298.8, 0.141091/step Wall: 34335.4, 0.141076/step, 10.13 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 241500 240.6164 691.2696 284.7588 40.0148 -22895.6270 1692.4848 7.0126 0.0000 4408.7218 -15530.7482 317.7784 -15511.8796 -15513.9847 317.6238 PRESSURE: 241550 0 0 0 0 0 0 0 0 0 GPRESSURE: 241550 0 0 0 0 0 0 0 0 0 PRESSAVG: 241550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241550 0 0 0 0 0 0 0 0 0 ENERGY: 241550 216.6267 707.8484 288.6440 31.8975 -22835.9599 1698.1335 3.7708 0.0000 4355.3435 -15533.6955 313.9309 -15515.7131 -15514.0838 315.1805 PRESSURE: 241600 0 0 0 0 0 0 0 0 0 GPRESSURE: 241600 0 0 0 0 0 0 0 0 0 PRESSAVG: 241600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241600 0 0 0 0 0 0 0 0 0 ENERGY: 241600 226.9694 694.1438 294.5135 45.6196 -22689.3041 1540.0735 8.0860 0.0000 4347.3473 -15532.5510 313.3545 -15514.2402 -15513.8613 312.4091 PRESSURE: 241650 0 0 0 0 0 0 0 0 0 GPRESSURE: 241650 0 0 0 0 0 0 0 0 0 PRESSAVG: 241650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241650 0 0 0 0 0 0 0 0 0 ENERGY: 241650 234.2019 722.5427 295.9560 39.2327 -22862.6295 1681.6719 6.8703 0.0000 4350.1167 -15532.0373 313.5542 -15513.5364 -15513.5697 315.4570 PRESSURE: 241700 0 0 0 0 0 0 0 0 0 GPRESSURE: 241700 0 0 0 0 0 0 0 0 0 PRESSAVG: 241700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241700 0 0 0 0 0 0 0 0 0 ENERGY: 241700 228.6352 754.5134 299.3426 36.5891 -22730.3279 1554.5362 4.6765 0.0000 4321.9926 -15530.0423 311.5270 -15510.9526 -15513.3373 313.4588 PRESSURE: 241750 0 0 0 0 0 0 0 0 0 GPRESSURE: 241750 0 0 0 0 0 0 0 0 0 PRESSAVG: 241750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241750 0 0 0 0 0 0 0 0 0 ENERGY: 241750 233.6365 711.0846 294.5115 37.6148 -22842.6206 1649.4948 6.3673 0.0000 4377.4721 -15532.4390 315.5259 -15513.6762 -15514.2242 315.9897 PRESSURE: 241800 0 0 0 0 0 0 0 0 0 GPRESSURE: 241800 0 0 0 0 0 0 0 0 0 PRESSAVG: 241800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241800 0 0 0 0 0 0 0 0 0 ENERGY: 241800 238.0687 708.4938 312.6864 34.0898 -22779.4852 1585.9203 3.7394 0.0000 4363.6405 -15532.8462 314.5289 -15514.3911 -15513.9252 313.9958 PRESSURE: 241850 0 0 0 0 0 0 0 0 0 GPRESSURE: 241850 0 0 0 0 0 0 0 0 0 PRESSAVG: 241850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241850 0 0 0 0 0 0 0 0 0 ENERGY: 241850 250.0131 673.3934 309.2771 48.0313 -22732.6813 1643.8021 1.9313 0.0000 4275.1123 -15531.1207 308.1479 -15512.2873 -15513.9280 311.0998 PRESSURE: 241900 0 0 0 0 0 0 0 0 0 GPRESSURE: 241900 0 0 0 0 0 0 0 0 0 PRESSAVG: 241900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241900 0 0 0 0 0 0 0 0 0 ENERGY: 241900 250.8653 708.1854 302.0284 35.8945 -22795.7667 1603.5158 5.0678 0.0000 4358.0262 -15532.1832 314.1243 -15514.0074 -15513.4227 311.3470 PRESSURE: 241950 0 0 0 0 0 0 0 0 0 GPRESSURE: 241950 0 0 0 0 0 0 0 0 0 PRESSAVG: 241950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241950 0 0 0 0 0 0 0 0 0 ENERGY: 241950 230.8259 685.3463 311.2185 45.4761 -22750.7468 1587.8276 6.7984 0.0000 4351.3210 -15531.9331 313.6410 -15513.8780 -15513.4417 313.6124 PRESSURE: 242000 0 0 0 0 0 0 0 0 0 GPRESSURE: 242000 0 0 0 0 0 0 0 0 0 PRESSAVG: 242000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242000 0 0 0 0 0 0 0 0 0 TIMING: 242000 CPU: 34369.6, 0.141556/step Wall: 34406.1, 0.141566/step, 10.1456 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 242000 227.5652 722.9019 311.6422 38.6557 -22704.5884 1558.9398 8.0206 0.0000 4304.0931 -15532.7700 310.2368 -15514.9185 -15513.7187 310.4466 PRESSURE: 242050 0 0 0 0 0 0 0 0 0 GPRESSURE: 242050 0 0 0 0 0 0 0 0 0 PRESSAVG: 242050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242050 0 0 0 0 0 0 0 0 0 ENERGY: 242050 226.3467 745.6386 286.2382 36.3963 -22749.5079 1575.0290 9.5018 0.0000 4339.9052 -15530.4520 312.8181 -15511.6712 -15513.9719 314.1556 PRESSURE: 242100 0 0 0 0 0 0 0 0 0 GPRESSURE: 242100 0 0 0 0 0 0 0 0 0 PRESSAVG: 242100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242100 0 0 0 0 0 0 0 0 0 ENERGY: 242100 261.5695 669.4118 299.5508 41.2705 -22801.3781 1612.8155 5.3095 0.0000 4378.5029 -15532.9476 315.6002 -15514.7625 -15514.1632 314.4229 PRESSURE: 242150 0 0 0 0 0 0 0 0 0 GPRESSURE: 242150 0 0 0 0 0 0 0 0 0 PRESSAVG: 242150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242150 0 0 0 0 0 0 0 0 0 ENERGY: 242150 224.0794 749.3314 295.6791 29.9322 -22854.4989 1621.2541 3.9594 0.0000 4398.5138 -15531.7495 317.0426 -15513.0955 -15513.6719 314.2747 PRESSURE: 242200 0 0 0 0 0 0 0 0 0 GPRESSURE: 242200 0 0 0 0 0 0 0 0 0 PRESSAVG: 242200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242200 0 0 0 0 0 0 0 0 0 ENERGY: 242200 216.3114 695.6761 310.7294 45.0428 -22783.7925 1588.7671 1.6981 0.0000 4392.6923 -15532.8753 316.6230 -15515.0460 -15512.9109 315.8927 PRESSURE: 242250 0 0 0 0 0 0 0 0 0 GPRESSURE: 242250 0 0 0 0 0 0 0 0 0 PRESSAVG: 242250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242250 0 0 0 0 0 0 0 0 0 ENERGY: 242250 257.8409 727.9677 301.7718 51.2695 -22877.2603 1609.8867 1.0194 0.0000 4394.9616 -15532.5425 316.7866 -15514.3445 -15513.9034 316.6150 PRESSURE: 242300 0 0 0 0 0 0 0 0 0 GPRESSURE: 242300 0 0 0 0 0 0 0 0 0 PRESSAVG: 242300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242300 0 0 0 0 0 0 0 0 0 ENERGY: 242300 230.0406 731.2099 293.4453 39.3452 -22848.9608 1617.8911 2.9392 0.0000 4402.3841 -15531.7054 317.3216 -15513.2366 -15513.5598 316.5398 PRESSURE: 242350 0 0 0 0 0 0 0 0 0 GPRESSURE: 242350 0 0 0 0 0 0 0 0 0 PRESSAVG: 242350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242350 0 0 0 0 0 0 0 0 0 ENERGY: 242350 238.3620 668.9534 305.6147 35.3403 -22809.8930 1651.2227 3.2763 0.0000 4374.4654 -15532.6582 315.3092 -15514.4010 -15513.9000 314.2417 PRESSURE: 242400 0 0 0 0 0 0 0 0 0 GPRESSURE: 242400 0 0 0 0 0 0 0 0 0 PRESSAVG: 242400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242400 0 0 0 0 0 0 0 0 0 ENERGY: 242400 233.3776 727.0893 304.8382 39.7672 -22806.5941 1624.5425 4.7327 0.0000 4341.6159 -15530.6306 312.9414 -15511.7656 -15513.5628 315.4592 PRESSURE: 242450 0 0 0 0 0 0 0 0 0 GPRESSURE: 242450 0 0 0 0 0 0 0 0 0 PRESSAVG: 242450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242450 0 0 0 0 0 0 0 0 0 ENERGY: 242450 223.4210 754.1363 298.5638 42.5950 -22794.9351 1572.1541 2.9718 0.0000 4369.6577 -15531.4352 314.9627 -15512.9187 -15513.8642 313.7832 PRESSURE: 242500 0 0 0 0 0 0 0 0 0 GPRESSURE: 242500 0 0 0 0 0 0 0 0 0 PRESSAVG: 242500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242500 0 0 0 0 0 0 0 0 0 TIMING: 242500 CPU: 34440.3, 0.141446/step Wall: 34477.2, 0.142105/step, 10.1645 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 242500 223.6457 717.3308 319.8578 45.1529 -22845.3414 1582.0502 3.6637 0.0000 4420.8182 -15532.8221 318.6503 -15514.8567 -15513.8382 314.4775 PRESSURE: 242550 0 0 0 0 0 0 0 0 0 GPRESSURE: 242550 0 0 0 0 0 0 0 0 0 PRESSAVG: 242550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242550 0 0 0 0 0 0 0 0 0 ENERGY: 242550 243.2392 714.3289 310.0268 37.5584 -22836.4692 1590.9829 7.1847 0.0000 4400.9135 -15532.2348 317.2156 -15513.8422 -15514.0211 316.9359 PRESSURE: 242600 0 0 0 0 0 0 0 0 0 GPRESSURE: 242600 0 0 0 0 0 0 0 0 0 PRESSAVG: 242600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242600 0 0 0 0 0 0 0 0 0 ENERGY: 242600 246.0612 710.7529 311.6460 48.9249 -22853.8965 1664.2598 2.1950 0.0000 4338.4163 -15531.6404 312.7108 -15513.0338 -15513.9085 315.3415 PRESSURE: 242650 0 0 0 0 0 0 0 0 0 GPRESSURE: 242650 0 0 0 0 0 0 0 0 0 PRESSAVG: 242650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242650 0 0 0 0 0 0 0 0 0 ENERGY: 242650 245.1204 722.6595 291.1353 33.3160 -22834.9010 1625.4045 3.3163 0.0000 4382.0652 -15531.8838 315.8570 -15513.4990 -15513.6693 314.4782 PRESSURE: 242700 0 0 0 0 0 0 0 0 0 GPRESSURE: 242700 0 0 0 0 0 0 0 0 0 PRESSAVG: 242700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242700 0 0 0 0 0 0 0 0 0 ENERGY: 242700 228.9501 705.9002 301.3105 39.5793 -22935.0736 1687.5939 4.1895 0.0000 4434.6228 -15532.9273 319.6453 -15514.7970 -15514.1061 315.0720 PRESSURE: 242750 0 0 0 0 0 0 0 0 0 GPRESSURE: 242750 0 0 0 0 0 0 0 0 0 PRESSAVG: 242750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242750 0 0 0 0 0 0 0 0 0 ENERGY: 242750 244.7764 715.7216 297.3857 41.7519 -22730.3140 1541.8280 4.1297 0.0000 4353.3526 -15531.3681 313.7874 -15512.8388 -15513.4702 314.7778 PRESSURE: 242800 0 0 0 0 0 0 0 0 0 GPRESSURE: 242800 0 0 0 0 0 0 0 0 0 PRESSAVG: 242800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242800 0 0 0 0 0 0 0 0 0 ENERGY: 242800 229.3947 702.1908 297.1196 34.2529 -22740.2831 1582.9679 5.4461 0.0000 4355.7101 -15533.2011 313.9573 -15515.3217 -15513.9581 314.4938 PRESSURE: 242850 0 0 0 0 0 0 0 0 0 GPRESSURE: 242850 0 0 0 0 0 0 0 0 0 PRESSAVG: 242850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242850 0 0 0 0 0 0 0 0 0 ENERGY: 242850 215.0281 700.0971 306.4333 38.0636 -22730.6836 1578.1774 3.7481 0.0000 4356.2497 -15532.8863 313.9962 -15514.8750 -15513.7154 311.8055 PRESSURE: 242900 0 0 0 0 0 0 0 0 0 GPRESSURE: 242900 0 0 0 0 0 0 0 0 0 PRESSAVG: 242900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242900 0 0 0 0 0 0 0 0 0 ENERGY: 242900 237.3531 718.8533 309.9979 43.2084 -22754.5568 1552.7128 2.0440 0.0000 4359.4444 -15530.9429 314.2265 -15512.2185 -15513.5926 313.6075 PRESSURE: 242950 0 0 0 0 0 0 0 0 0 GPRESSURE: 242950 0 0 0 0 0 0 0 0 0 PRESSAVG: 242950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242950 0 0 0 0 0 0 0 0 0 ENERGY: 242950 214.2449 731.9402 306.4383 40.8629 -22681.8236 1584.3181 6.3949 0.0000 4265.0519 -15532.5725 307.4227 -15514.4156 -15513.7002 311.4093 PRESSURE: 243000 0 0 0 0 0 0 0 0 0 GPRESSURE: 243000 0 0 0 0 0 0 0 0 0 PRESSAVG: 243000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243000 0 0 0 0 0 0 0 0 0 TIMING: 243000 CPU: 34510.9, 0.141301/step Wall: 34547.8, 0.14128/step, 10.0858 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 243000 235.9661 739.3687 297.2580 38.7873 -22733.3485 1603.6081 3.0927 0.0000 4284.9552 -15530.3124 308.8573 -15511.3254 -15513.6012 312.0912 PRESSURE: 243050 0 0 0 0 0 0 0 0 0 GPRESSURE: 243050 0 0 0 0 0 0 0 0 0 PRESSAVG: 243050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243050 0 0 0 0 0 0 0 0 0 ENERGY: 243050 219.7359 695.8480 298.8509 36.4583 -22754.5240 1543.5898 6.2571 0.0000 4419.9917 -15533.7924 318.5907 -15515.7744 -15514.0920 313.0165 PRESSURE: 243100 0 0 0 0 0 0 0 0 0 GPRESSURE: 243100 0 0 0 0 0 0 0 0 0 PRESSAVG: 243100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243100 0 0 0 0 0 0 0 0 0 ENERGY: 243100 247.3833 698.4999 296.5854 42.8871 -22751.6907 1585.1761 6.9229 0.0000 4342.7777 -15531.4581 313.0252 -15512.7854 -15513.9100 314.2925 PRESSURE: 243150 0 0 0 0 0 0 0 0 0 GPRESSURE: 243150 0 0 0 0 0 0 0 0 0 PRESSAVG: 243150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243150 0 0 0 0 0 0 0 0 0 ENERGY: 243150 227.2999 722.7500 286.4004 37.1522 -22913.4659 1742.0208 4.6340 0.0000 4360.0309 -15533.1778 314.2688 -15514.9812 -15513.7417 316.2924 PRESSURE: 243200 0 0 0 0 0 0 0 0 0 GPRESSURE: 243200 0 0 0 0 0 0 0 0 0 PRESSAVG: 243200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243200 0 0 0 0 0 0 0 0 0 ENERGY: 243200 230.2861 740.7093 298.3203 38.4995 -22755.9075 1544.3107 4.4995 0.0000 4367.1321 -15532.1500 314.7806 -15513.9652 -15513.3230 314.0457 PRESSURE: 243250 0 0 0 0 0 0 0 0 0 GPRESSURE: 243250 0 0 0 0 0 0 0 0 0 PRESSAVG: 243250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243250 0 0 0 0 0 0 0 0 0 ENERGY: 243250 243.1204 722.1472 298.7995 44.2914 -22823.8613 1624.2418 2.4786 0.0000 4357.2774 -15531.5050 314.0703 -15513.1989 -15513.5764 315.3247 PRESSURE: 243300 0 0 0 0 0 0 0 0 0 GPRESSURE: 243300 0 0 0 0 0 0 0 0 0 PRESSAVG: 243300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243300 0 0 0 0 0 0 0 0 0 ENERGY: 243300 236.6232 730.3475 305.4344 47.2961 -22863.8296 1660.3251 3.5159 0.0000 4349.0835 -15531.2039 313.4797 -15512.9253 -15513.6176 315.4869 PRESSURE: 243350 0 0 0 0 0 0 0 0 0 GPRESSURE: 243350 0 0 0 0 0 0 0 0 0 PRESSAVG: 243350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243350 0 0 0 0 0 0 0 0 0 ENERGY: 243350 236.7049 705.6088 307.4395 42.8233 -22886.4590 1694.8074 6.8236 0.0000 4360.9525 -15531.2990 314.3352 -15512.7743 -15514.1940 314.9203 PRESSURE: 243400 0 0 0 0 0 0 0 0 0 GPRESSURE: 243400 0 0 0 0 0 0 0 0 0 PRESSAVG: 243400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243400 0 0 0 0 0 0 0 0 0 ENERGY: 243400 225.1200 734.2190 304.9242 36.2673 -22762.7133 1630.2107 4.5323 0.0000 4296.0396 -15531.4002 309.6563 -15512.9687 -15513.8832 314.2726 PRESSURE: 243450 0 0 0 0 0 0 0 0 0 GPRESSURE: 243450 0 0 0 0 0 0 0 0 0 PRESSAVG: 243450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243450 0 0 0 0 0 0 0 0 0 ENERGY: 243450 243.3431 687.8705 306.6291 35.6802 -22613.6195 1473.8217 3.5658 0.0000 4331.3653 -15531.3438 312.2026 -15512.9619 -15513.5508 312.9503 PRESSURE: 243500 0 0 0 0 0 0 0 0 0 GPRESSURE: 243500 0 0 0 0 0 0 0 0 0 PRESSAVG: 243500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243500 0 0 0 0 0 0 0 0 0 TIMING: 243500 CPU: 34581.7, 0.141526/step Wall: 34618.6, 0.141531/step, 10.0841 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 243500 239.9085 724.0865 298.3103 42.3215 -22717.4541 1520.8479 3.9416 0.0000 4356.1550 -15531.8828 313.9894 -15513.6431 -15513.8711 314.1607 PRESSURE: 243550 0 0 0 0 0 0 0 0 0 GPRESSURE: 243550 0 0 0 0 0 0 0 0 0 PRESSAVG: 243550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243550 0 0 0 0 0 0 0 0 0 ENERGY: 243550 242.3522 683.1332 312.8293 47.1786 -22797.1861 1571.5773 2.6063 0.0000 4405.4991 -15532.0102 317.5461 -15513.7399 -15513.6148 315.6918 PRESSURE: 243600 0 0 0 0 0 0 0 0 0 GPRESSURE: 243600 0 0 0 0 0 0 0 0 0 PRESSAVG: 243600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243600 0 0 0 0 0 0 0 0 0 ENERGY: 243600 215.7890 710.4828 301.2410 43.4568 -22907.3057 1686.9502 0.2956 0.0000 4415.4582 -15533.6321 318.2639 -15515.5789 -15514.2637 316.0078 PRESSURE: 243650 0 0 0 0 0 0 0 0 0 GPRESSURE: 243650 0 0 0 0 0 0 0 0 0 PRESSAVG: 243650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243650 0 0 0 0 0 0 0 0 0 ENERGY: 243650 267.8393 692.5483 315.2207 39.8026 -22843.9103 1611.8662 1.6657 0.0000 4382.0279 -15532.9394 315.8543 -15514.4832 -15514.2626 316.1428 PRESSURE: 243700 0 0 0 0 0 0 0 0 0 GPRESSURE: 243700 0 0 0 0 0 0 0 0 0 PRESSAVG: 243700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243700 0 0 0 0 0 0 0 0 0 ENERGY: 243700 245.3098 721.3317 288.6095 47.4642 -22838.6859 1619.3444 2.2286 0.0000 4380.9564 -15533.4414 315.7771 -15515.1012 -15514.2137 313.9889 PRESSURE: 243750 0 0 0 0 0 0 0 0 0 GPRESSURE: 243750 0 0 0 0 0 0 0 0 0 PRESSAVG: 243750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243750 0 0 0 0 0 0 0 0 0 ENERGY: 243750 254.8296 743.7335 289.6771 47.9001 -22916.2022 1692.8557 2.7174 0.0000 4354.0472 -15530.4416 313.8375 -15511.1360 -15513.5684 317.9280 PRESSURE: 243800 0 0 0 0 0 0 0 0 0 GPRESSURE: 243800 0 0 0 0 0 0 0 0 0 PRESSAVG: 243800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243800 0 0 0 0 0 0 0 0 0 ENERGY: 243800 243.4832 730.0036 297.0205 47.3823 -22981.4157 1689.1052 2.7763 0.0000 4437.9656 -15533.6790 319.8863 -15515.3726 -15513.9216 317.1108 PRESSURE: 243850 0 0 0 0 0 0 0 0 0 GPRESSURE: 243850 0 0 0 0 0 0 0 0 0 PRESSAVG: 243850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243850 0 0 0 0 0 0 0 0 0 ENERGY: 243850 263.3956 692.1526 302.5580 46.3810 -22770.8029 1531.7140 2.5409 0.0000 4399.9985 -15532.0624 317.1496 -15513.4400 -15513.8605 317.5889 PRESSURE: 243900 0 0 0 0 0 0 0 0 0 GPRESSURE: 243900 0 0 0 0 0 0 0 0 0 PRESSAVG: 243900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243900 0 0 0 0 0 0 0 0 0 ENERGY: 243900 236.0943 726.4437 306.3591 46.9957 -22762.0481 1535.0259 4.8086 0.0000 4373.5579 -15532.7629 315.2438 -15514.3348 -15513.8503 316.4253 PRESSURE: 243950 0 0 0 0 0 0 0 0 0 GPRESSURE: 243950 0 0 0 0 0 0 0 0 0 PRESSAVG: 243950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243950 0 0 0 0 0 0 0 0 0 ENERGY: 243950 237.9162 748.3101 295.3162 41.0609 -22723.9698 1546.6861 2.6632 0.0000 4320.8583 -15531.1588 311.4452 -15512.2275 -15513.9322 316.1145 PRESSURE: 244000 0 0 0 0 0 0 0 0 0 GPRESSURE: 244000 0 0 0 0 0 0 0 0 0 PRESSAVG: 244000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244000 0 0 0 0 0 0 0 0 0 TIMING: 244000 CPU: 34652.9, 0.14244/step Wall: 34689.8, 0.142423/step, 10.1278 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 244000 256.8515 720.6422 298.4023 35.8902 -22751.1984 1530.9858 5.5835 0.0000 4369.4393 -15533.4037 314.9469 -15515.2339 -15513.9202 312.1709 PRESSURE: 244050 0 0 0 0 0 0 0 0 0 GPRESSURE: 244050 0 0 0 0 0 0 0 0 0 PRESSAVG: 244050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244050 0 0 0 0 0 0 0 0 0 ENERGY: 244050 221.6021 724.7000 287.2089 39.6621 -22926.1322 1717.7820 2.7570 0.0000 4400.1030 -15532.3171 317.1571 -15513.6522 -15514.1351 313.9218 PRESSURE: 244100 0 0 0 0 0 0 0 0 0 GPRESSURE: 244100 0 0 0 0 0 0 0 0 0 PRESSAVG: 244100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244100 0 0 0 0 0 0 0 0 0 ENERGY: 244100 243.3840 720.8534 282.2043 41.3272 -22806.8007 1609.8628 1.2804 0.0000 4375.7668 -15532.1218 315.4030 -15513.5588 -15513.5941 318.2835 PRESSURE: 244150 0 0 0 0 0 0 0 0 0 GPRESSURE: 244150 0 0 0 0 0 0 0 0 0 PRESSAVG: 244150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244150 0 0 0 0 0 0 0 0 0 ENERGY: 244150 225.9710 758.8883 292.2000 45.7009 -22792.7820 1530.6402 5.4727 0.0000 4403.3456 -15530.5633 317.3909 -15511.3472 -15514.1684 314.7223 PRESSURE: 244200 0 0 0 0 0 0 0 0 0 GPRESSURE: 244200 0 0 0 0 0 0 0 0 0 PRESSAVG: 244200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244200 0 0 0 0 0 0 0 0 0 ENERGY: 244200 233.8588 710.8453 293.8757 48.2761 -22795.8091 1575.4076 3.0100 0.0000 4397.7785 -15532.7572 316.9896 -15514.2210 -15513.9882 316.9102 PRESSURE: 244250 0 0 0 0 0 0 0 0 0 GPRESSURE: 244250 0 0 0 0 0 0 0 0 0 PRESSAVG: 244250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244250 0 0 0 0 0 0 0 0 0 ENERGY: 244250 225.5320 675.1921 300.2412 40.3121 -22749.3633 1618.1185 2.4009 0.0000 4354.4949 -15533.0715 313.8697 -15514.7472 -15514.5389 313.7720 PRESSURE: 244300 0 0 0 0 0 0 0 0 0 GPRESSURE: 244300 0 0 0 0 0 0 0 0 0 PRESSAVG: 244300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244300 0 0 0 0 0 0 0 0 0 ENERGY: 244300 235.2289 722.1251 289.5807 42.4955 -22830.3257 1599.8651 4.8985 0.0000 4404.0783 -15532.0536 317.4437 -15513.4994 -15513.7837 314.7828 PRESSURE: 244350 0 0 0 0 0 0 0 0 0 GPRESSURE: 244350 0 0 0 0 0 0 0 0 0 PRESSAVG: 244350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244350 0 0 0 0 0 0 0 0 0 ENERGY: 244350 225.7462 710.8199 310.6931 39.7582 -22711.4542 1542.1341 6.0878 0.0000 4343.2153 -15532.9997 313.0567 -15514.8872 -15513.7700 313.8583 PRESSURE: 244400 0 0 0 0 0 0 0 0 0 GPRESSURE: 244400 0 0 0 0 0 0 0 0 0 PRESSAVG: 244400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244400 0 0 0 0 0 0 0 0 0 ENERGY: 244400 266.0648 684.5541 295.1427 38.2398 -22862.0420 1623.6921 3.5925 0.0000 4417.4593 -15533.2967 318.4082 -15515.0185 -15513.9928 315.3569 PRESSURE: 244450 0 0 0 0 0 0 0 0 0 GPRESSURE: 244450 0 0 0 0 0 0 0 0 0 PRESSAVG: 244450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244450 0 0 0 0 0 0 0 0 0 ENERGY: 244450 243.0977 685.7893 315.4646 43.5663 -22699.9940 1506.8419 7.8509 0.0000 4365.1398 -15532.2436 314.6370 -15514.0493 -15513.5989 314.1316 PRESSURE: 244500 0 0 0 0 0 0 0 0 0 GPRESSURE: 244500 0 0 0 0 0 0 0 0 0 PRESSAVG: 244500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244500 0 0 0 0 0 0 0 0 0 TIMING: 244500 CPU: 34723.8, 0.14186/step Wall: 34761.1, 0.142499/step, 10.1134 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 244500 237.2140 729.0296 306.9112 46.0352 -22717.3511 1575.5538 3.1208 0.0000 4287.7575 -15531.7291 309.0593 -15513.2853 -15514.1262 310.8815 PRESSURE: 244550 0 0 0 0 0 0 0 0 0 GPRESSURE: 244550 0 0 0 0 0 0 0 0 0 PRESSAVG: 244550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244550 0 0 0 0 0 0 0 0 0 ENERGY: 244550 231.4267 707.9318 300.1646 41.8725 -22724.4122 1545.4991 1.0634 0.0000 4363.9237 -15532.5303 314.5494 -15514.0879 -15514.3302 310.8621 PRESSURE: 244600 0 0 0 0 0 0 0 0 0 GPRESSURE: 244600 0 0 0 0 0 0 0 0 0 PRESSAVG: 244600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244600 0 0 0 0 0 0 0 0 0 ENERGY: 244600 229.9425 712.7401 297.4948 44.3426 -22800.1794 1588.0038 2.0713 0.0000 4393.1644 -15532.4198 316.6570 -15513.9225 -15514.1624 313.5571 PRESSURE: 244650 0 0 0 0 0 0 0 0 0 GPRESSURE: 244650 0 0 0 0 0 0 0 0 0 PRESSAVG: 244650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244650 0 0 0 0 0 0 0 0 0 ENERGY: 244650 234.6466 694.7220 302.9769 35.1409 -22727.7306 1540.5929 4.1300 0.0000 4382.9410 -15532.5802 315.9201 -15514.1047 -15514.2987 315.3838 PRESSURE: 244700 0 0 0 0 0 0 0 0 0 GPRESSURE: 244700 0 0 0 0 0 0 0 0 0 PRESSAVG: 244700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244700 0 0 0 0 0 0 0 0 0 ENERGY: 244700 231.9211 706.7644 307.5516 44.1437 -22734.4016 1602.8820 1.9177 0.0000 4307.5353 -15531.6858 310.4849 -15513.1376 -15513.5965 314.8444 PRESSURE: 244750 0 0 0 0 0 0 0 0 0 GPRESSURE: 244750 0 0 0 0 0 0 0 0 0 PRESSAVG: 244750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244750 0 0 0 0 0 0 0 0 0 ENERGY: 244750 229.0450 716.8162 298.4577 39.6131 -23028.7165 1781.1383 3.3126 0.0000 4429.3500 -15530.9837 319.2652 -15512.0971 -15513.8305 315.7127 PRESSURE: 244800 0 0 0 0 0 0 0 0 0 GPRESSURE: 244800 0 0 0 0 0 0 0 0 0 PRESSAVG: 244800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244800 0 0 0 0 0 0 0 0 0 ENERGY: 244800 232.7461 694.6924 304.7753 38.6557 -22832.5526 1657.4914 5.3084 0.0000 4366.6779 -15532.2054 314.7479 -15513.6098 -15513.9751 319.8079 PRESSURE: 244850 0 0 0 0 0 0 0 0 0 GPRESSURE: 244850 0 0 0 0 0 0 0 0 0 PRESSAVG: 244850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244850 0 0 0 0 0 0 0 0 0 ENERGY: 244850 246.4054 700.5588 299.3479 39.5891 -22883.0289 1700.2937 4.2742 0.0000 4359.7167 -15532.8431 314.2461 -15514.3778 -15514.1156 315.8365 PRESSURE: 244900 0 0 0 0 0 0 0 0 0 GPRESSURE: 244900 0 0 0 0 0 0 0 0 0 PRESSAVG: 244900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244900 0 0 0 0 0 0 0 0 0 ENERGY: 244900 246.6315 706.8006 290.5080 45.5781 -22663.4657 1577.5691 3.7027 0.0000 4261.7197 -15530.9559 307.1825 -15512.1026 -15513.4802 314.8565 PRESSURE: 244950 0 0 0 0 0 0 0 0 0 GPRESSURE: 244950 0 0 0 0 0 0 0 0 0 PRESSAVG: 244950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244950 0 0 0 0 0 0 0 0 0 ENERGY: 244950 212.4154 694.6470 291.7798 43.0520 -22675.3736 1543.4289 6.3536 0.0000 4351.6704 -15532.0266 313.6661 -15513.5133 -15513.7671 314.0736 PRESSURE: 245000 0 0 0 0 0 0 0 0 0 GPRESSURE: 245000 0 0 0 0 0 0 0 0 0 PRESSAVG: 245000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245000 0 0 0 0 0 0 0 0 0 TIMING: 245000 CPU: 34795.5, 0.143246/step Wall: 34832.7, 0.143226/step, 10.1452 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 245000 240.3627 728.4429 301.8371 37.9553 -22737.7414 1586.4842 3.2435 0.0000 4307.0798 -15532.3360 310.4521 -15513.8721 -15514.0107 313.7510 PRESSURE: 245050 0 0 0 0 0 0 0 0 0 GPRESSURE: 245050 0 0 0 0 0 0 0 0 0 PRESSAVG: 245050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245050 0 0 0 0 0 0 0 0 0 ENERGY: 245050 233.3493 686.2096 297.6781 37.9379 -22800.0234 1581.3316 5.3816 0.0000 4424.6971 -15533.4382 318.9299 -15515.3324 -15513.6245 314.0755 PRESSURE: 245100 0 0 0 0 0 0 0 0 0 GPRESSURE: 245100 0 0 0 0 0 0 0 0 0 PRESSAVG: 245100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245100 0 0 0 0 0 0 0 0 0 ENERGY: 245100 228.2648 696.4093 305.4163 50.1946 -22755.2298 1570.5804 4.6925 0.0000 4367.0997 -15532.5722 314.7783 -15514.2027 -15514.2636 313.6113 PRESSURE: 245150 0 0 0 0 0 0 0 0 0 GPRESSURE: 245150 0 0 0 0 0 0 0 0 0 PRESSAVG: 245150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245150 0 0 0 0 0 0 0 0 0 ENERGY: 245150 247.1182 724.1283 296.3217 38.2607 -22860.2550 1613.4916 4.9839 0.0000 4403.1192 -15532.8315 317.3745 -15514.6358 -15514.0027 315.6648 PRESSURE: 245200 0 0 0 0 0 0 0 0 0 GPRESSURE: 245200 0 0 0 0 0 0 0 0 0 PRESSAVG: 245200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245200 0 0 0 0 0 0 0 0 0 ENERGY: 245200 260.5296 710.2041 289.7202 43.7203 -22755.6668 1514.2920 9.0769 0.0000 4395.9320 -15532.1918 316.8565 -15514.0274 -15513.7508 313.9818 PRESSURE: 245250 0 0 0 0 0 0 0 0 0 GPRESSURE: 245250 0 0 0 0 0 0 0 0 0 PRESSAVG: 245250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245250 0 0 0 0 0 0 0 0 0 ENERGY: 245250 259.4894 691.8605 301.8523 38.6648 -22776.3650 1595.0040 1.5942 0.0000 4355.2857 -15532.6141 313.9267 -15514.3356 -15514.1916 312.5829 PRESSURE: 245300 0 0 0 0 0 0 0 0 0 GPRESSURE: 245300 0 0 0 0 0 0 0 0 0 PRESSAVG: 245300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245300 0 0 0 0 0 0 0 0 0 ENERGY: 245300 228.0719 739.3585 305.6181 39.6501 -22846.6174 1637.8361 1.9191 0.0000 4363.3239 -15530.8396 314.5061 -15512.0425 -15513.9779 314.6889 PRESSURE: 245350 0 0 0 0 0 0 0 0 0 GPRESSURE: 245350 0 0 0 0 0 0 0 0 0 PRESSAVG: 245350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245350 0 0 0 0 0 0 0 0 0 ENERGY: 245350 221.6400 677.9650 295.0400 43.7768 -22670.6849 1566.8295 4.0815 0.0000 4328.6125 -15532.7396 312.0041 -15514.6954 -15513.9891 313.0384 PRESSURE: 245400 0 0 0 0 0 0 0 0 0 GPRESSURE: 245400 0 0 0 0 0 0 0 0 0 PRESSAVG: 245400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245400 0 0 0 0 0 0 0 0 0 ENERGY: 245400 222.1871 712.2345 294.5591 41.4085 -22873.4166 1716.4578 6.5163 0.0000 4347.3261 -15532.7272 313.3530 -15514.3247 -15514.2662 312.0860 PRESSURE: 245450 0 0 0 0 0 0 0 0 0 GPRESSURE: 245450 0 0 0 0 0 0 0 0 0 PRESSAVG: 245450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245450 0 0 0 0 0 0 0 0 0 ENERGY: 245450 232.6507 708.4148 286.3386 41.0409 -22692.6241 1555.0588 4.3799 0.0000 4333.4258 -15531.3145 312.3511 -15512.7371 -15513.4633 313.5800 PRESSURE: 245500 0 0 0 0 0 0 0 0 0 GPRESSURE: 245500 0 0 0 0 0 0 0 0 0 PRESSAVG: 245500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245500 0 0 0 0 0 0 0 0 0 TIMING: 245500 CPU: 34866.5, 0.142038/step Wall: 34903.7, 0.142017/step, 10.0398 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 245500 231.3973 699.3027 288.9288 43.6627 -22895.3915 1726.5740 5.0344 0.0000 4367.4260 -15533.0657 314.8018 -15514.8337 -15514.1255 314.7349 PRESSURE: 245550 0 0 0 0 0 0 0 0 0 GPRESSURE: 245550 0 0 0 0 0 0 0 0 0 PRESSAVG: 245550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245550 0 0 0 0 0 0 0 0 0 ENERGY: 245550 232.3965 701.9099 296.4862 43.4686 -22773.6049 1605.2217 4.4198 0.0000 4356.6865 -15533.0157 314.0277 -15514.9951 -15513.6339 315.7787 PRESSURE: 245600 0 0 0 0 0 0 0 0 0 GPRESSURE: 245600 0 0 0 0 0 0 0 0 0 PRESSAVG: 245600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245600 0 0 0 0 0 0 0 0 0 ENERGY: 245600 231.0082 694.1813 307.8136 46.0103 -22831.6436 1675.6273 7.9532 0.0000 4337.2129 -15531.8369 312.6240 -15513.3213 -15514.0212 314.5442 PRESSURE: 245650 0 0 0 0 0 0 0 0 0 GPRESSURE: 245650 0 0 0 0 0 0 0 0 0 PRESSAVG: 245650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245650 0 0 0 0 0 0 0 0 0 ENERGY: 245650 241.7010 664.3258 295.4916 38.6202 -22766.9757 1581.5916 3.8408 0.0000 4407.9747 -15533.4301 317.7245 -15515.5698 -15514.3100 313.6915 PRESSURE: 245700 0 0 0 0 0 0 0 0 0 GPRESSURE: 245700 0 0 0 0 0 0 0 0 0 PRESSAVG: 245700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245700 0 0 0 0 0 0 0 0 0 ENERGY: 245700 237.2677 715.2295 281.9973 45.4962 -22763.1313 1547.2490 3.6519 0.0000 4399.4138 -15532.8261 317.1075 -15514.6508 -15514.1776 316.2295 PRESSURE: 245750 0 0 0 0 0 0 0 0 0 GPRESSURE: 245750 0 0 0 0 0 0 0 0 0 PRESSAVG: 245750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245750 0 0 0 0 0 0 0 0 0 ENERGY: 245750 225.1589 750.2685 292.8198 36.4536 -22690.9251 1493.1107 4.1670 0.0000 4357.2483 -15531.6982 314.0682 -15513.4105 -15513.7956 313.7650 PRESSURE: 245800 0 0 0 0 0 0 0 0 0 GPRESSURE: 245800 0 0 0 0 0 0 0 0 0 PRESSAVG: 245800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245800 0 0 0 0 0 0 0 0 0 ENERGY: 245800 260.3305 696.2355 298.9520 42.3339 -22835.8781 1588.1451 8.9919 0.0000 4408.4984 -15532.3907 317.7623 -15514.1299 -15514.1624 316.4952 PRESSURE: 245850 0 0 0 0 0 0 0 0 0 GPRESSURE: 245850 0 0 0 0 0 0 0 0 0 PRESSAVG: 245850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245850 0 0 0 0 0 0 0 0 0 ENERGY: 245850 229.7696 712.6347 299.5742 42.2282 -22846.3169 1706.3243 6.1337 0.0000 4317.4950 -15532.1572 311.2028 -15513.7940 -15514.1256 314.3248 PRESSURE: 245900 0 0 0 0 0 0 0 0 0 GPRESSURE: 245900 0 0 0 0 0 0 0 0 0 PRESSAVG: 245900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245900 0 0 0 0 0 0 0 0 0 ENERGY: 245900 229.8841 704.4758 298.9713 40.4087 -22742.1226 1526.8821 4.5948 0.0000 4403.9947 -15532.9111 317.4377 -15515.0205 -15513.9038 313.0791 PRESSURE: 245950 0 0 0 0 0 0 0 0 0 GPRESSURE: 245950 0 0 0 0 0 0 0 0 0 PRESSAVG: 245950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245950 0 0 0 0 0 0 0 0 0 ENERGY: 245950 242.1120 692.8654 293.6363 38.1670 -22720.6620 1515.8534 5.7019 0.0000 4400.9477 -15531.3784 317.2180 -15512.8550 -15513.9332 316.2544 PRESSURE: 246000 0 0 0 0 0 0 0 0 0 GPRESSURE: 246000 0 0 0 0 0 0 0 0 0 PRESSAVG: 246000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246000 0 0 0 0 0 0 0 0 0 TIMING: 246000 CPU: 34937.4, 0.141738/step Wall: 34974.5, 0.141717/step, 9.99894 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 246000 234.4381 702.1144 301.5193 42.2779 -22660.3531 1490.6030 1.7206 0.0000 4355.9916 -15531.6881 313.9776 -15513.3256 -15514.0333 314.9364 PRESSURE: 246050 0 0 0 0 0 0 0 0 0 GPRESSURE: 246050 0 0 0 0 0 0 0 0 0 PRESSAVG: 246050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246050 0 0 0 0 0 0 0 0 0 ENERGY: 246050 243.0746 711.3845 300.7846 44.4701 -22720.6582 1571.1317 3.8020 0.0000 4313.1663 -15532.8443 310.8908 -15514.6079 -15513.9440 313.0417 PRESSURE: 246100 0 0 0 0 0 0 0 0 0 GPRESSURE: 246100 0 0 0 0 0 0 0 0 0 PRESSAVG: 246100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246100 0 0 0 0 0 0 0 0 0 ENERGY: 246100 245.3026 733.9867 293.9850 41.0768 -22845.0666 1644.5788 5.3738 0.0000 4347.7558 -15533.0068 313.3840 -15514.7602 -15514.1644 313.9111 PRESSURE: 246150 0 0 0 0 0 0 0 0 0 GPRESSURE: 246150 0 0 0 0 0 0 0 0 0 PRESSAVG: 246150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246150 0 0 0 0 0 0 0 0 0 ENERGY: 246150 236.1988 725.9102 304.2116 43.9760 -22782.7210 1541.6748 5.6243 0.0000 4393.4851 -15531.6403 316.6801 -15512.9449 -15513.7502 314.9997 PRESSURE: 246200 0 0 0 0 0 0 0 0 0 GPRESSURE: 246200 0 0 0 0 0 0 0 0 0 PRESSAVG: 246200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246200 0 0 0 0 0 0 0 0 0 ENERGY: 246200 238.0463 726.2649 300.6217 44.8237 -22930.2491 1715.0551 4.9739 0.0000 4369.5070 -15530.9564 314.9518 -15511.9843 -15514.0682 317.9360 PRESSURE: 246250 0 0 0 0 0 0 0 0 0 GPRESSURE: 246250 0 0 0 0 0 0 0 0 0 PRESSAVG: 246250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246250 0 0 0 0 0 0 0 0 0 ENERGY: 246250 215.0070 699.7322 299.3528 38.4210 -22869.7298 1696.9559 1.3071 0.0000 4386.1807 -15532.7732 316.1536 -15514.1029 -15514.4652 318.8572 PRESSURE: 246300 0 0 0 0 0 0 0 0 0 GPRESSURE: 246300 0 0 0 0 0 0 0 0 0 PRESSAVG: 246300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246300 0 0 0 0 0 0 0 0 0 ENERGY: 246300 229.6839 730.5076 291.7534 44.0251 -22921.4367 1667.9077 1.6167 0.0000 4422.6704 -15533.2718 318.7838 -15514.9894 -15513.9214 317.0237 PRESSURE: 246350 0 0 0 0 0 0 0 0 0 GPRESSURE: 246350 0 0 0 0 0 0 0 0 0 PRESSAVG: 246350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246350 0 0 0 0 0 0 0 0 0 ENERGY: 246350 246.5306 710.0339 303.6553 42.1800 -22891.0156 1671.1232 1.7945 0.0000 4383.9621 -15531.7361 315.9937 -15513.0482 -15513.8963 316.6082 PRESSURE: 246400 0 0 0 0 0 0 0 0 0 GPRESSURE: 246400 0 0 0 0 0 0 0 0 0 PRESSAVG: 246400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246400 0 0 0 0 0 0 0 0 0 ENERGY: 246400 242.3764 694.1537 296.0289 43.8410 -22826.2881 1601.8473 2.2844 0.0000 4412.3612 -15533.3951 318.0407 -15515.0064 -15514.3317 317.5831 PRESSURE: 246450 0 0 0 0 0 0 0 0 0 GPRESSURE: 246450 0 0 0 0 0 0 0 0 0 PRESSAVG: 246450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246450 0 0 0 0 0 0 0 0 0 ENERGY: 246450 229.8354 713.3141 286.0573 46.0551 -22766.6370 1594.2238 5.9454 0.0000 4357.6294 -15533.5765 314.0957 -15515.4012 -15514.0777 315.1895 PRESSURE: 246500 0 0 0 0 0 0 0 0 0 GPRESSURE: 246500 0 0 0 0 0 0 0 0 0 PRESSAVG: 246500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246500 0 0 0 0 0 0 0 0 0 TIMING: 246500 CPU: 35008.6, 0.14247/step Wall: 35046.1, 0.143117/step, 10.0778 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 246500 243.9769 692.5824 293.8302 42.0006 -22850.3099 1628.8276 3.4496 0.0000 4412.9636 -15532.6790 318.0841 -15514.3044 -15513.8919 314.5678 PRESSURE: 246550 0 0 0 0 0 0 0 0 0 GPRESSURE: 246550 0 0 0 0 0 0 0 0 0 PRESSAVG: 246550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246550 0 0 0 0 0 0 0 0 0 ENERGY: 246550 256.4325 715.3539 301.7533 34.4261 -22777.5655 1606.3447 2.9027 0.0000 4327.9648 -15532.3875 311.9575 -15513.8622 -15514.2862 313.4879 PRESSURE: 246600 0 0 0 0 0 0 0 0 0 GPRESSURE: 246600 0 0 0 0 0 0 0 0 0 PRESSAVG: 246600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246600 0 0 0 0 0 0 0 0 0 ENERGY: 246600 236.5212 710.1949 309.3901 39.3436 -22684.4114 1544.5597 2.8709 0.0000 4309.7603 -15531.7707 310.6453 -15513.1104 -15513.8801 313.1186 PRESSURE: 246650 0 0 0 0 0 0 0 0 0 GPRESSURE: 246650 0 0 0 0 0 0 0 0 0 PRESSAVG: 246650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246650 0 0 0 0 0 0 0 0 0 ENERGY: 246650 253.2379 697.8331 289.8953 41.1946 -22703.3853 1577.6785 8.2683 0.0000 4303.1418 -15532.1358 310.1682 -15513.4037 -15514.0921 311.9760 PRESSURE: 246700 0 0 0 0 0 0 0 0 0 GPRESSURE: 246700 0 0 0 0 0 0 0 0 0 PRESSAVG: 246700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246700 0 0 0 0 0 0 0 0 0 ENERGY: 246700 246.4618 699.9734 279.6190 38.0873 -22831.3039 1679.4957 2.7140 0.0000 4353.1264 -15531.8262 313.7711 -15512.7877 -15513.9345 314.4061 PRESSURE: 246750 0 0 0 0 0 0 0 0 0 GPRESSURE: 246750 0 0 0 0 0 0 0 0 0 PRESSAVG: 246750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246750 0 0 0 0 0 0 0 0 0 ENERGY: 246750 228.3701 714.2727 302.3908 44.0587 -22683.5800 1537.7972 5.2930 0.0000 4318.8628 -15532.5347 311.3014 -15513.9903 -15513.5310 315.0680 PRESSURE: 246800 0 0 0 0 0 0 0 0 0 GPRESSURE: 246800 0 0 0 0 0 0 0 0 0 PRESSAVG: 246800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246800 0 0 0 0 0 0 0 0 0 ENERGY: 246800 226.2902 721.7825 286.3444 37.9776 -22811.1057 1619.2041 2.5998 0.0000 4382.9698 -15533.9372 315.9222 -15515.5015 -15514.2830 313.4208 PRESSURE: 246850 0 0 0 0 0 0 0 0 0 GPRESSURE: 246850 0 0 0 0 0 0 0 0 0 PRESSAVG: 246850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246850 0 0 0 0 0 0 0 0 0 ENERGY: 246850 239.0600 730.8191 294.6584 39.6260 -22871.1919 1646.6726 3.1964 0.0000 4385.1830 -15531.9763 316.0817 -15512.8370 -15513.8820 314.8420 PRESSURE: 246900 0 0 0 0 0 0 0 0 0 GPRESSURE: 246900 0 0 0 0 0 0 0 0 0 PRESSAVG: 246900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246900 0 0 0 0 0 0 0 0 0 ENERGY: 246900 244.8193 704.6013 299.5731 43.1588 -22834.4694 1621.1957 3.0865 0.0000 4384.4318 -15533.6029 316.0276 -15515.1273 -15514.0819 315.6887 PRESSURE: 246950 0 0 0 0 0 0 0 0 0 GPRESSURE: 246950 0 0 0 0 0 0 0 0 0 PRESSAVG: 246950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246950 0 0 0 0 0 0 0 0 0 ENERGY: 246950 218.3435 725.1399 292.1346 39.8437 -22765.7066 1565.5017 4.4801 0.0000 4386.3191 -15533.9441 316.1636 -15515.7647 -15514.1001 312.8593 PRESSURE: 247000 0 0 0 0 0 0 0 0 0 GPRESSURE: 247000 0 0 0 0 0 0 0 0 0 PRESSAVG: 247000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247000 0 0 0 0 0 0 0 0 0 TIMING: 247000 CPU: 35079.4, 0.141606/step Wall: 35116.9, 0.141584/step, 9.95023 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 247000 252.5540 686.7005 292.3253 39.3415 -22760.1275 1541.6038 5.3052 0.0000 4409.9563 -15532.3410 317.8674 -15513.6392 -15514.0391 312.8008 PRESSURE: 247050 0 0 0 0 0 0 0 0 0 GPRESSURE: 247050 0 0 0 0 0 0 0 0 0 PRESSAVG: 247050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247050 0 0 0 0 0 0 0 0 0 ENERGY: 247050 235.6966 684.7827 280.6076 32.4768 -22668.9466 1573.6045 7.8315 0.0000 4321.2091 -15532.7377 311.4705 -15514.3876 -15513.6651 314.4285 PRESSURE: 247100 0 0 0 0 0 0 0 0 0 GPRESSURE: 247100 0 0 0 0 0 0 0 0 0 PRESSAVG: 247100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247100 0 0 0 0 0 0 0 0 0 ENERGY: 247100 230.7458 653.3166 284.9040 40.7173 -22802.2326 1654.4969 5.5321 0.0000 4399.6664 -15532.8535 317.1257 -15514.6639 -15514.2202 312.8866 PRESSURE: 247150 0 0 0 0 0 0 0 0 0 GPRESSURE: 247150 0 0 0 0 0 0 0 0 0 PRESSAVG: 247150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247150 0 0 0 0 0 0 0 0 0 ENERGY: 247150 242.6041 683.1082 297.8682 47.1402 -22757.2456 1622.9917 4.5923 0.0000 4326.3578 -15532.5831 311.8416 -15514.4440 -15513.6782 313.8338 PRESSURE: 247200 0 0 0 0 0 0 0 0 0 GPRESSURE: 247200 0 0 0 0 0 0 0 0 0 PRESSAVG: 247200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247200 0 0 0 0 0 0 0 0 0 ENERGY: 247200 230.7882 723.5354 288.6845 42.6962 -22746.6875 1571.1243 3.1952 0.0000 4354.3715 -15532.2921 313.8608 -15514.0934 -15513.9344 316.3413 PRESSURE: 247250 0 0 0 0 0 0 0 0 0 GPRESSURE: 247250 0 0 0 0 0 0 0 0 0 PRESSAVG: 247250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247250 0 0 0 0 0 0 0 0 0 ENERGY: 247250 234.6829 707.7801 310.1159 36.8904 -22746.7283 1554.9727 6.1087 0.0000 4363.8259 -15532.3516 314.5423 -15514.0939 -15513.9730 314.7096 PRESSURE: 247300 0 0 0 0 0 0 0 0 0 GPRESSURE: 247300 0 0 0 0 0 0 0 0 0 PRESSAVG: 247300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247300 0 0 0 0 0 0 0 0 0 ENERGY: 247300 239.8947 700.1823 298.4322 42.9456 -22734.9917 1571.4139 6.2806 0.0000 4341.5490 -15534.2935 312.9366 -15516.6297 -15514.5907 310.8431 PRESSURE: 247350 0 0 0 0 0 0 0 0 0 GPRESSURE: 247350 0 0 0 0 0 0 0 0 0 PRESSAVG: 247350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247350 0 0 0 0 0 0 0 0 0 ENERGY: 247350 216.5979 751.2583 296.2662 36.7231 -22886.6167 1638.8241 6.7715 0.0000 4406.4936 -15533.6821 317.6178 -15515.5934 -15514.4396 312.8097 PRESSURE: 247400 0 0 0 0 0 0 0 0 0 GPRESSURE: 247400 0 0 0 0 0 0 0 0 0 PRESSAVG: 247400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247400 0 0 0 0 0 0 0 0 0 ENERGY: 247400 233.7688 696.8819 307.4745 46.5734 -22749.7051 1595.8402 4.3411 0.0000 4331.2923 -15533.5328 312.1973 -15515.6441 -15513.8238 313.4589 PRESSURE: 247450 0 0 0 0 0 0 0 0 0 GPRESSURE: 247450 0 0 0 0 0 0 0 0 0 PRESSAVG: 247450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247450 0 0 0 0 0 0 0 0 0 ENERGY: 247450 228.1473 693.7212 312.0461 36.4495 -22677.9657 1493.0066 7.0944 0.0000 4374.9926 -15532.5080 315.3472 -15514.0292 -15514.3087 313.5431 PRESSURE: 247500 0 0 0 0 0 0 0 0 0 GPRESSURE: 247500 0 0 0 0 0 0 0 0 0 PRESSAVG: 247500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247500 0 0 0 0 0 0 0 0 0 TIMING: 247500 CPU: 35150.3, 0.14172/step Wall: 35187.8, 0.141722/step, 9.9402 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 247500 231.8925 718.9376 303.5241 41.4518 -22756.6761 1571.1128 4.9940 0.0000 4353.7165 -15531.0467 313.8136 -15512.1954 -15514.1143 315.7829 PRESSURE: 247550 0 0 0 0 0 0 0 0 0 GPRESSURE: 247550 0 0 0 0 0 0 0 0 0 PRESSAVG: 247550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247550 0 0 0 0 0 0 0 0 0 ENERGY: 247550 230.6831 684.0414 303.2966 41.8531 -22728.0451 1566.1792 4.2287 0.0000 4365.1583 -15532.6047 314.6383 -15514.3779 -15513.8267 313.5903 PRESSURE: 247600 0 0 0 0 0 0 0 0 0 GPRESSURE: 247600 0 0 0 0 0 0 0 0 0 PRESSAVG: 247600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247600 0 0 0 0 0 0 0 0 0 ENERGY: 247600 233.7935 712.7650 288.1896 37.5501 -22816.8986 1645.5573 3.5502 0.0000 4363.2464 -15532.2464 314.5005 -15513.8519 -15513.9048 314.1267 PRESSURE: 247650 0 0 0 0 0 0 0 0 0 GPRESSURE: 247650 0 0 0 0 0 0 0 0 0 PRESSAVG: 247650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247650 0 0 0 0 0 0 0 0 0 ENERGY: 247650 240.7528 735.4394 305.1277 36.6544 -22794.1686 1565.4892 4.9701 0.0000 4372.9911 -15532.7440 315.2029 -15514.3889 -15514.3277 313.9888 PRESSURE: 247700 0 0 0 0 0 0 0 0 0 GPRESSURE: 247700 0 0 0 0 0 0 0 0 0 PRESSAVG: 247700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247700 0 0 0 0 0 0 0 0 0 ENERGY: 247700 235.5351 721.5492 306.4033 46.7894 -22870.8843 1607.8114 2.8589 0.0000 4417.0339 -15532.9031 318.3775 -15514.4593 -15514.0053 315.6343 PRESSURE: 247750 0 0 0 0 0 0 0 0 0 GPRESSURE: 247750 0 0 0 0 0 0 0 0 0 PRESSAVG: 247750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247750 0 0 0 0 0 0 0 0 0 ENERGY: 247750 213.1555 736.2232 311.0003 39.2481 -22772.3544 1549.2301 3.0575 0.0000 4387.4948 -15532.9449 316.2483 -15514.6690 -15514.0907 316.0519 PRESSURE: 247800 0 0 0 0 0 0 0 0 0 GPRESSURE: 247800 0 0 0 0 0 0 0 0 0 PRESSAVG: 247800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247800 0 0 0 0 0 0 0 0 0 ENERGY: 247800 247.2339 697.1293 310.0529 42.6022 -22770.2040 1540.7517 8.9853 0.0000 4391.1164 -15532.3322 316.5094 -15513.8299 -15514.2455 314.7072 PRESSURE: 247850 0 0 0 0 0 0 0 0 0 GPRESSURE: 247850 0 0 0 0 0 0 0 0 0 PRESSAVG: 247850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247850 0 0 0 0 0 0 0 0 0 ENERGY: 247850 237.6727 691.9608 303.0748 40.8252 -22701.2742 1564.8200 2.2914 0.0000 4329.2281 -15531.4011 312.0485 -15512.7351 -15513.9233 314.8003 PRESSURE: 247900 0 0 0 0 0 0 0 0 0 GPRESSURE: 247900 0 0 0 0 0 0 0 0 0 PRESSAVG: 247900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247900 0 0 0 0 0 0 0 0 0 ENERGY: 247900 233.1795 711.0582 309.9232 39.7769 -22687.4901 1505.8569 3.4791 0.0000 4351.8429 -15532.3734 313.6786 -15513.9100 -15514.1927 311.6130 PRESSURE: 247950 0 0 0 0 0 0 0 0 0 GPRESSURE: 247950 0 0 0 0 0 0 0 0 0 PRESSAVG: 247950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247950 0 0 0 0 0 0 0 0 0 ENERGY: 247950 243.5624 709.5142 296.8842 42.8965 -22715.7642 1503.4711 5.9537 0.0000 4380.6840 -15532.7979 315.7574 -15514.5818 -15513.6396 312.3009 PRESSURE: 248000 0 0 0 0 0 0 0 0 0 GPRESSURE: 248000 0 0 0 0 0 0 0 0 0 PRESSAVG: 248000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248000 0 0 0 0 0 0 0 0 0 TIMING: 248000 CPU: 35221.8, 0.143082/step Wall: 35259.3, 0.143064/step, 10.0145 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 248000 240.1217 748.0680 288.6488 44.8615 -22609.5621 1442.1082 6.7956 0.0000 4308.1541 -15530.8041 310.5295 -15511.9122 -15514.0362 312.2030 PRESSURE: 248050 0 0 0 0 0 0 0 0 0 GPRESSURE: 248050 0 0 0 0 0 0 0 0 0 PRESSAVG: 248050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248050 0 0 0 0 0 0 0 0 0 ENERGY: 248050 230.4589 711.2189 288.5812 40.4283 -22631.7938 1508.2322 6.3213 0.0000 4314.9950 -15531.5580 311.0226 -15512.6589 -15514.3339 311.7421 PRESSURE: 248100 0 0 0 0 0 0 0 0 0 GPRESSURE: 248100 0 0 0 0 0 0 0 0 0 PRESSAVG: 248100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248100 0 0 0 0 0 0 0 0 0 ENERGY: 248100 252.3057 706.0026 297.1881 39.3114 -22879.4842 1672.5627 5.4025 0.0000 4374.4217 -15532.2895 315.3060 -15513.6448 -15514.1080 313.4054 PRESSURE: 248150 0 0 0 0 0 0 0 0 0 GPRESSURE: 248150 0 0 0 0 0 0 0 0 0 PRESSAVG: 248150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248150 0 0 0 0 0 0 0 0 0 ENERGY: 248150 268.0715 709.9845 303.4927 50.4117 -22770.9225 1524.5986 5.8111 0.0000 4377.8789 -15530.6734 315.5552 -15511.5001 -15513.8381 315.5848 PRESSURE: 248200 0 0 0 0 0 0 0 0 0 GPRESSURE: 248200 0 0 0 0 0 0 0 0 0 PRESSAVG: 248200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248200 0 0 0 0 0 0 0 0 0 ENERGY: 248200 246.6958 727.8074 301.0352 39.8224 -22680.7083 1484.9907 5.9713 0.0000 4341.6543 -15532.7313 312.9442 -15513.9421 -15514.0842 313.2886 PRESSURE: 248250 0 0 0 0 0 0 0 0 0 GPRESSURE: 248250 0 0 0 0 0 0 0 0 0 PRESSAVG: 248250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248250 0 0 0 0 0 0 0 0 0 ENERGY: 248250 247.0833 685.8227 291.0576 39.9194 -22802.7658 1595.5961 6.4976 0.0000 4403.9068 -15532.8822 317.4313 -15514.0465 -15514.0487 313.8332 PRESSURE: 248300 0 0 0 0 0 0 0 0 0 GPRESSURE: 248300 0 0 0 0 0 0 0 0 0 PRESSAVG: 248300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248300 0 0 0 0 0 0 0 0 0 ENERGY: 248300 246.0937 733.7709 306.6720 42.7679 -22873.3290 1655.4813 4.5080 0.0000 4351.8011 -15532.2342 313.6756 -15513.4734 -15513.8015 314.6604 PRESSURE: 248350 0 0 0 0 0 0 0 0 0 GPRESSURE: 248350 0 0 0 0 0 0 0 0 0 PRESSAVG: 248350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248350 0 0 0 0 0 0 0 0 0 ENERGY: 248350 230.7348 698.3133 285.5813 41.9876 -22872.1176 1687.5550 4.4969 0.0000 4389.6127 -15533.8360 316.4010 -15515.3747 -15514.4160 315.0762 PRESSURE: 248400 0 0 0 0 0 0 0 0 0 GPRESSURE: 248400 0 0 0 0 0 0 0 0 0 PRESSAVG: 248400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248400 0 0 0 0 0 0 0 0 0 ENERGY: 248400 232.3690 708.6935 320.4767 50.1566 -22721.0510 1536.8652 5.8659 0.0000 4333.9941 -15532.6301 312.3920 -15513.9621 -15513.8875 311.6403 PRESSURE: 248450 0 0 0 0 0 0 0 0 0 GPRESSURE: 248450 0 0 0 0 0 0 0 0 0 PRESSAVG: 248450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248450 0 0 0 0 0 0 0 0 0 ENERGY: 248450 258.8559 701.7493 301.8974 43.8864 -22824.9750 1619.5019 5.0283 0.0000 4360.6264 -15533.4294 314.3117 -15515.1665 -15514.0414 311.6878 PRESSURE: 248500 0 0 0 0 0 0 0 0 0 GPRESSURE: 248500 0 0 0 0 0 0 0 0 0 PRESSAVG: 248500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248500 0 0 0 0 0 0 0 0 0 TIMING: 248500 CPU: 35293, 0.142376/step Wall: 35330.8, 0.14302/step, 9.99157 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 248500 242.4395 701.3250 307.3751 36.8150 -22798.1074 1599.6126 3.8202 0.0000 4374.1207 -15532.5993 315.2843 -15513.7574 -15514.3955 314.5306 PRESSURE: 248550 0 0 0 0 0 0 0 0 0 GPRESSURE: 248550 0 0 0 0 0 0 0 0 0 PRESSAVG: 248550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248550 0 0 0 0 0 0 0 0 0 ENERGY: 248550 228.6418 722.1921 296.2087 36.1773 -22742.6764 1631.9240 5.2010 0.0000 4289.3594 -15532.9722 309.1748 -15514.2110 -15514.1345 312.4269 PRESSURE: 248600 0 0 0 0 0 0 0 0 0 GPRESSURE: 248600 0 0 0 0 0 0 0 0 0 PRESSAVG: 248600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248600 0 0 0 0 0 0 0 0 0 ENERGY: 248600 254.2268 725.6820 290.0325 36.9235 -22761.8776 1531.2267 3.1368 0.0000 4387.6290 -15533.0203 316.2580 -15514.1582 -15514.4086 313.0180 PRESSURE: 248650 0 0 0 0 0 0 0 0 0 GPRESSURE: 248650 0 0 0 0 0 0 0 0 0 PRESSAVG: 248650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248650 0 0 0 0 0 0 0 0 0 ENERGY: 248650 247.8937 699.0223 297.8917 37.3644 -22785.5470 1581.9121 6.3910 0.0000 4381.3239 -15533.7479 315.8035 -15515.3283 -15514.1955 314.7249 PRESSURE: 248700 0 0 0 0 0 0 0 0 0 GPRESSURE: 248700 0 0 0 0 0 0 0 0 0 PRESSAVG: 248700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248700 0 0 0 0 0 0 0 0 0 ENERGY: 248700 240.1760 703.4637 285.2872 37.0791 -22775.0870 1648.0974 2.2858 0.0000 4326.4520 -15532.2457 311.8484 -15513.5393 -15513.6172 314.8436 PRESSURE: 248750 0 0 0 0 0 0 0 0 0 GPRESSURE: 248750 0 0 0 0 0 0 0 0 0 PRESSAVG: 248750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248750 0 0 0 0 0 0 0 0 0 ENERGY: 248750 245.6511 690.6136 293.6647 42.7613 -22778.9386 1633.4152 4.8973 0.0000 4335.9858 -15531.9494 312.5356 -15513.1086 -15514.1288 312.4899 PRESSURE: 248800 0 0 0 0 0 0 0 0 0 GPRESSURE: 248800 0 0 0 0 0 0 0 0 0 PRESSAVG: 248800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248800 0 0 0 0 0 0 0 0 0 ENERGY: 248800 224.7129 701.4715 296.4284 42.1637 -22887.8000 1684.5118 4.8667 0.0000 4400.9794 -15532.6656 317.2203 -15513.8500 -15514.2284 314.9150 PRESSURE: 248850 0 0 0 0 0 0 0 0 0 GPRESSURE: 248850 0 0 0 0 0 0 0 0 0 PRESSAVG: 248850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248850 0 0 0 0 0 0 0 0 0 ENERGY: 248850 218.8810 709.9713 293.1490 46.2032 -22850.3424 1619.6452 9.6722 0.0000 4419.4132 -15533.4073 318.5490 -15514.9012 -15513.9521 317.7916 PRESSURE: 248900 0 0 0 0 0 0 0 0 0 GPRESSURE: 248900 0 0 0 0 0 0 0 0 0 PRESSAVG: 248900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248900 0 0 0 0 0 0 0 0 0 ENERGY: 248900 240.8998 733.5407 306.8748 44.8370 -22609.5508 1491.4330 7.0185 0.0000 4253.0862 -15531.8610 306.5602 -15513.0417 -15513.5704 314.2290 PRESSURE: 248950 0 0 0 0 0 0 0 0 0 GPRESSURE: 248950 0 0 0 0 0 0 0 0 0 PRESSAVG: 248950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248950 0 0 0 0 0 0 0 0 0 ENERGY: 248950 245.8904 701.9327 300.5694 35.6762 -22812.9669 1646.1313 3.3763 0.0000 4346.6018 -15532.7890 313.3008 -15514.0398 -15514.0488 313.4267 PRESSURE: 249000 0 0 0 0 0 0 0 0 0 GPRESSURE: 249000 0 0 0 0 0 0 0 0 0 PRESSAVG: 249000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249000 0 0 0 0 0 0 0 0 0 TIMING: 249000 CPU: 35363.8, 0.141578/step Wall: 35401.6, 0.141558/step, 9.86973 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 249000 215.3840 670.1552 311.9314 42.5470 -22733.4492 1530.8235 5.3300 0.0000 4423.5318 -15533.7462 318.8459 -15515.5799 -15513.8217 312.9775 PRESSURE: 249050 0 0 0 0 0 0 0 0 0 GPRESSURE: 249050 0 0 0 0 0 0 0 0 0 PRESSAVG: 249050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249050 0 0 0 0 0 0 0 0 0 ENERGY: 249050 232.0235 694.1622 302.3793 57.4518 -22734.5907 1536.0571 2.7019 0.0000 4378.6169 -15531.1979 315.6084 -15512.3892 -15513.7268 313.7128 PRESSURE: 249100 0 0 0 0 0 0 0 0 0 GPRESSURE: 249100 0 0 0 0 0 0 0 0 0 PRESSAVG: 249100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249100 0 0 0 0 0 0 0 0 0 ENERGY: 249100 233.3139 707.3074 302.7446 42.2534 -22738.4611 1560.5379 5.3475 0.0000 4353.4312 -15533.5252 313.7931 -15515.4552 -15514.0386 315.7367 PRESSURE: 249150 0 0 0 0 0 0 0 0 0 GPRESSURE: 249150 0 0 0 0 0 0 0 0 0 PRESSAVG: 249150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249150 0 0 0 0 0 0 0 0 0 ENERGY: 249150 242.6502 717.8421 302.0503 47.5368 -22868.4090 1673.7794 2.6628 0.0000 4350.0410 -15531.8465 313.5487 -15513.1282 -15514.1539 311.9921 PRESSURE: 249200 0 0 0 0 0 0 0 0 0 GPRESSURE: 249200 0 0 0 0 0 0 0 0 0 PRESSAVG: 249200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249200 0 0 0 0 0 0 0 0 0 ENERGY: 249200 224.8620 710.4278 296.3984 37.1605 -22836.3692 1634.4407 4.6983 0.0000 4395.1369 -15533.2445 316.7992 -15514.8934 -15514.0849 316.3872 PRESSURE: 249250 0 0 0 0 0 0 0 0 0 GPRESSURE: 249250 0 0 0 0 0 0 0 0 0 PRESSAVG: 249250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249250 0 0 0 0 0 0 0 0 0 ENERGY: 249250 229.0925 699.6154 299.3024 45.4392 -22805.1235 1705.0757 1.5292 0.0000 4292.2587 -15532.8104 309.3838 -15514.1457 -15514.2858 313.4523 PRESSURE: 249300 0 0 0 0 0 0 0 0 0 GPRESSURE: 249300 0 0 0 0 0 0 0 0 0 PRESSAVG: 249300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249300 0 0 0 0 0 0 0 0 0 ENERGY: 249300 220.8620 719.3229 297.9105 36.5047 -22772.9069 1618.1412 3.6719 0.0000 4344.3664 -15532.1273 313.1397 -15513.6687 -15513.3888 313.8889 PRESSURE: 249350 0 0 0 0 0 0 0 0 0 GPRESSURE: 249350 0 0 0 0 0 0 0 0 0 PRESSAVG: 249350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249350 0 0 0 0 0 0 0 0 0 ENERGY: 249350 233.4379 706.3530 322.6384 39.6061 -22850.7909 1663.6084 1.7229 0.0000 4350.9899 -15532.4342 313.6171 -15514.2029 -15513.7508 314.5042 PRESSURE: 249400 0 0 0 0 0 0 0 0 0 GPRESSURE: 249400 0 0 0 0 0 0 0 0 0 PRESSAVG: 249400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249400 0 0 0 0 0 0 0 0 0 ENERGY: 249400 282.5517 668.6919 299.2433 44.6779 -22697.2052 1489.1990 1.6572 0.0000 4380.5499 -15530.6342 315.7478 -15511.8363 -15513.5033 316.2777 PRESSURE: 249450 0 0 0 0 0 0 0 0 0 GPRESSURE: 249450 0 0 0 0 0 0 0 0 0 PRESSAVG: 249450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249450 0 0 0 0 0 0 0 0 0 ENERGY: 249450 240.2809 725.9328 307.3627 40.7565 -22672.0541 1510.8081 2.6524 0.0000 4312.4559 -15531.8048 310.8396 -15513.6124 -15513.8268 313.7619 PRESSURE: 249500 0 0 0 0 0 0 0 0 0 GPRESSURE: 249500 0 0 0 0 0 0 0 0 0 PRESSAVG: 249500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249500 0 0 0 0 0 0 0 0 0 TIMING: 249500 CPU: 35434.5, 0.141367/step Wall: 35472.2, 0.141346/step, 9.83529 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 249500 217.7873 726.7563 323.8793 52.0562 -22722.0780 1571.9462 5.1219 0.0000 4293.5062 -15531.0246 309.4737 -15512.3820 -15513.9410 312.5422 PRESSURE: 249550 0 0 0 0 0 0 0 0 0 GPRESSURE: 249550 0 0 0 0 0 0 0 0 0 PRESSAVG: 249550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249550 0 0 0 0 0 0 0 0 0 ENERGY: 249550 252.6740 741.6445 314.9428 41.0982 -22913.5195 1634.6643 6.5590 0.0000 4390.5829 -15531.3539 316.4709 -15512.4092 -15514.3787 316.9467 PRESSURE: 249600 0 0 0 0 0 0 0 0 0 GPRESSURE: 249600 0 0 0 0 0 0 0 0 0 PRESSAVG: 249600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249600 0 0 0 0 0 0 0 0 0 ENERGY: 249600 237.9970 703.0314 300.8533 39.1471 -22759.8113 1483.2530 4.9486 0.0000 4457.7716 -15532.8093 321.3139 -15514.8149 -15514.1196 315.2830 PRESSURE: 249650 0 0 0 0 0 0 0 0 0 GPRESSURE: 249650 0 0 0 0 0 0 0 0 0 PRESSAVG: 249650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249650 0 0 0 0 0 0 0 0 0 ENERGY: 249650 233.6610 715.8043 306.1169 51.5659 -22820.2816 1611.5129 3.4311 0.0000 4367.1355 -15531.0540 314.7809 -15512.4081 -15514.1034 315.2119 PRESSURE: 249700 0 0 0 0 0 0 0 0 0 GPRESSURE: 249700 0 0 0 0 0 0 0 0 0 PRESSAVG: 249700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249700 0 0 0 0 0 0 0 0 0 ENERGY: 249700 235.0886 704.2941 306.5321 51.3211 -22740.2670 1535.6512 4.3862 0.0000 4372.0047 -15530.9890 315.1318 -15512.5051 -15513.7312 317.3273 PRESSURE: 249750 0 0 0 0 0 0 0 0 0 GPRESSURE: 249750 0 0 0 0 0 0 0 0 0 PRESSAVG: 249750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249750 0 0 0 0 0 0 0 0 0 ENERGY: 249750 246.6786 715.9518 301.1964 53.7604 -22752.9099 1541.4730 4.0423 0.0000 4357.6333 -15532.1741 314.0959 -15513.9560 -15514.3714 312.9957 PRESSURE: 249800 0 0 0 0 0 0 0 0 0 GPRESSURE: 249800 0 0 0 0 0 0 0 0 0 PRESSAVG: 249800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249800 0 0 0 0 0 0 0 0 0 ENERGY: 249800 233.3657 739.6720 300.8818 43.2954 -22755.2523 1550.3161 3.2817 0.0000 4352.7786 -15531.6610 313.7460 -15513.2642 -15514.2526 313.9151 PRESSURE: 249850 0 0 0 0 0 0 0 0 0 GPRESSURE: 249850 0 0 0 0 0 0 0 0 0 PRESSAVG: 249850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249850 0 0 0 0 0 0 0 0 0 ENERGY: 249850 220.8734 704.6364 307.8206 43.8146 -22873.1491 1608.3775 4.9900 0.0000 4450.4824 -15532.1541 320.7885 -15513.9313 -15514.2254 316.8749 PRESSURE: 249900 0 0 0 0 0 0 0 0 0 GPRESSURE: 249900 0 0 0 0 0 0 0 0 0 PRESSAVG: 249900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249900 0 0 0 0 0 0 0 0 0 ENERGY: 249900 244.5155 717.5881 292.4778 41.6130 -22773.1167 1590.0627 3.4009 0.0000 4351.3093 -15532.1494 313.6401 -15513.9561 -15514.1337 318.4195 PRESSURE: 249950 0 0 0 0 0 0 0 0 0 GPRESSURE: 249950 0 0 0 0 0 0 0 0 0 PRESSAVG: 249950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249950 0 0 0 0 0 0 0 0 0 ENERGY: 249950 209.8382 700.2755 310.9219 41.3768 -22736.9848 1558.7424 3.5299 0.0000 4380.0165 -15532.2837 315.7093 -15513.8254 -15514.3726 315.4595 PRESSURE: 250000 0 0 0 0 0 0 0 0 0 GPRESSURE: 250000 0 0 0 0 0 0 0 0 0 PRESSAVG: 250000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250000 0 0 0 0 0 0 0 0 0 TIMING: 250000 CPU: 35505.5, 0.14204/step Wall: 35543.3, 0.142026/step, 9.86293 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250000 225.9033 698.4674 297.3619 48.7811 -22736.9799 1585.3485 3.6756 0.0000 4344.6476 -15532.7944 313.1599 -15514.6226 -15513.7325 315.7494 PRESSURE: 250050 0 0 0 0 0 0 0 0 0 GPRESSURE: 250050 0 0 0 0 0 0 0 0 0 PRESSAVG: 250050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250050 0 0 0 0 0 0 0 0 0 ENERGY: 250050 232.1217 703.1943 289.6832 30.5599 -22870.7532 1664.9480 2.5742 0.0000 4415.7473 -15531.9246 318.2848 -15513.2487 -15514.4769 316.5247 PRESSURE: 250100 0 0 0 0 0 0 0 0 0 GPRESSURE: 250100 0 0 0 0 0 0 0 0 0 PRESSAVG: 250100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250100 0 0 0 0 0 0 0 0 0 ENERGY: 250100 266.9080 711.1319 303.8433 43.9688 -22941.0729 1707.8959 4.5864 0.0000 4371.3832 -15531.3555 315.0870 -15512.5762 -15513.9192 316.3464 PRESSURE: 250150 0 0 0 0 0 0 0 0 0 GPRESSURE: 250150 0 0 0 0 0 0 0 0 0 PRESSAVG: 250150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250150 0 0 0 0 0 0 0 0 0 ENERGY: 250150 244.6544 698.0498 307.6745 40.6470 -22749.7088 1582.0912 5.0825 0.0000 4339.9257 -15531.5836 312.8196 -15513.0117 -15513.9527 316.2689 PRESSURE: 250200 0 0 0 0 0 0 0 0 0 GPRESSURE: 250200 0 0 0 0 0 0 0 0 0 PRESSAVG: 250200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250200 0 0 0 0 0 0 0 0 0 ENERGY: 250200 241.0063 686.9800 291.2255 34.8357 -22847.2627 1610.8926 2.8673 0.0000 4445.9971 -15533.4583 320.4652 -15515.4552 -15514.2174 316.8604 PRESSURE: 250250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250250 0 0 0 0 0 0 0 0 0 PRESSAVG: 250250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250250 0 0 0 0 0 0 0 0 0 ENERGY: 250250 217.1453 738.5355 305.6255 42.5525 -22780.8346 1636.1685 10.1581 0.0000 4298.2195 -15532.4296 309.8134 -15514.1187 -15514.0634 314.0698 PRESSURE: 250300 0 0 0 0 0 0 0 0 0 GPRESSURE: 250300 0 0 0 0 0 0 0 0 0 PRESSAVG: 250300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250300 0 0 0 0 0 0 0 0 0 ENERGY: 250300 238.7764 716.8173 293.1378 40.1232 -22785.2724 1614.3815 1.0895 0.0000 4350.2840 -15530.6627 313.5662 -15511.7833 -15514.3546 311.8137 PRESSURE: 250350 0 0 0 0 0 0 0 0 0 GPRESSURE: 250350 0 0 0 0 0 0 0 0 0 PRESSAVG: 250350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250350 0 0 0 0 0 0 0 0 0 ENERGY: 250350 222.3891 708.3290 309.0143 39.4193 -22773.9931 1604.8782 2.7359 0.0000 4354.0325 -15533.1948 313.8364 -15515.2299 -15513.9217 312.6465 PRESSURE: 250400 0 0 0 0 0 0 0 0 0 GPRESSURE: 250400 0 0 0 0 0 0 0 0 0 PRESSAVG: 250400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250400 0 0 0 0 0 0 0 0 0 ENERGY: 250400 213.6044 691.7270 304.1527 36.2929 -22665.6475 1537.8195 5.8064 0.0000 4342.4322 -15533.8125 313.0003 -15516.1917 -15514.2142 313.1151 PRESSURE: 250450 0 0 0 0 0 0 0 0 0 GPRESSURE: 250450 0 0 0 0 0 0 0 0 0 PRESSAVG: 250450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250450 0 0 0 0 0 0 0 0 0 ENERGY: 250450 240.1001 709.5780 291.3713 47.2193 -22846.1953 1641.4757 8.2353 0.0000 4376.2088 -15532.0067 315.4349 -15513.4318 -15514.3381 313.0095 PRESSURE: 250500 0 0 0 0 0 0 0 0 0 GPRESSURE: 250500 0 0 0 0 0 0 0 0 0 PRESSAVG: 250500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250500 0 0 0 0 0 0 0 0 0 TIMING: 250500 CPU: 35576.2, 0.141522/step Wall: 35614.3, 0.142168/step, 9.85304 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 250500 240.7959 688.5327 304.5750 35.4470 -22678.9228 1556.0691 5.8251 0.0000 4314.2009 -15533.4770 310.9654 -15515.5438 -15513.9308 313.4000 PRESSURE: 250550 0 0 0 0 0 0 0 0 0 GPRESSURE: 250550 0 0 0 0 0 0 0 0 0 PRESSAVG: 250550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250550 0 0 0 0 0 0 0 0 0 ENERGY: 250550 220.1291 693.5141 301.1839 42.1436 -22793.7344 1604.0986 5.8488 0.0000 4393.3562 -15533.4601 316.6708 -15515.5021 -15514.1082 312.5842 PRESSURE: 250600 0 0 0 0 0 0 0 0 0 GPRESSURE: 250600 0 0 0 0 0 0 0 0 0 PRESSAVG: 250600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250600 0 0 0 0 0 0 0 0 0 ENERGY: 250600 236.0861 712.8651 300.3044 43.1854 -22944.0508 1669.8077 5.1883 0.0000 4443.2134 -15533.4003 320.2645 -15515.1728 -15514.2751 316.6009 PRESSURE: 250650 0 0 0 0 0 0 0 0 0 GPRESSURE: 250650 0 0 0 0 0 0 0 0 0 PRESSAVG: 250650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250650 0 0 0 0 0 0 0 0 0 ENERGY: 250650 241.4560 708.7782 309.9399 35.1975 -22828.3614 1649.2656 3.5782 0.0000 4348.2239 -15531.9222 313.4177 -15513.4722 -15513.7320 316.8731 PRESSURE: 250700 0 0 0 0 0 0 0 0 0 GPRESSURE: 250700 0 0 0 0 0 0 0 0 0 PRESSAVG: 250700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250700 0 0 0 0 0 0 0 0 0 ENERGY: 250700 230.8595 740.6700 297.3624 42.6555 -23000.5011 1723.0462 4.1731 0.0000 4428.6182 -15533.1161 319.2125 -15515.0602 -15514.3597 316.4878 PRESSURE: 250750 0 0 0 0 0 0 0 0 0 GPRESSURE: 250750 0 0 0 0 0 0 0 0 0 PRESSAVG: 250750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250750 0 0 0 0 0 0 0 0 0 ENERGY: 250750 224.9199 694.8774 306.4609 45.6399 -22707.8919 1512.8510 3.2880 0.0000 4387.6654 -15532.1892 316.2606 -15513.9392 -15514.3499 315.4832 PRESSURE: 250800 0 0 0 0 0 0 0 0 0 GPRESSURE: 250800 0 0 0 0 0 0 0 0 0 PRESSAVG: 250800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250800 0 0 0 0 0 0 0 0 0 ENERGY: 250800 234.1930 699.1298 299.3133 41.5648 -22915.2497 1662.6174 5.4147 0.0000 4439.8646 -15533.1522 320.0231 -15514.9920 -15514.7004 316.4365 PRESSURE: 250850 0 0 0 0 0 0 0 0 0 GPRESSURE: 250850 0 0 0 0 0 0 0 0 0 PRESSAVG: 250850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250850 0 0 0 0 0 0 0 0 0 ENERGY: 250850 226.0196 694.4793 304.0313 37.1910 -22829.3292 1613.8570 5.0286 0.0000 4415.6089 -15533.1135 318.2748 -15514.9685 -15514.5714 316.9362 PRESSURE: 250900 0 0 0 0 0 0 0 0 0 GPRESSURE: 250900 0 0 0 0 0 0 0 0 0 PRESSAVG: 250900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250900 0 0 0 0 0 0 0 0 0 ENERGY: 250900 231.8925 667.0906 299.6794 39.9669 -22722.9512 1601.8773 2.8434 0.0000 4346.7805 -15532.8206 313.3137 -15514.8460 -15514.1331 315.7220 PRESSURE: 250950 0 0 0 0 0 0 0 0 0 GPRESSURE: 250950 0 0 0 0 0 0 0 0 0 PRESSAVG: 250950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250950 0 0 0 0 0 0 0 0 0 ENERGY: 250950 223.8765 715.4371 294.3965 39.1661 -22856.8620 1698.9182 7.2979 0.0000 4345.6060 -15532.1637 313.2290 -15513.6647 -15514.6020 316.5970 PRESSURE: 251000 0 0 0 0 0 0 0 0 0 GPRESSURE: 251000 0 0 0 0 0 0 0 0 0 PRESSAVG: 251000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251000 0 0 0 0 0 0 0 0 0 TIMING: 251000 CPU: 35647.3, 0.142078/step Wall: 35685.4, 0.142058/step, 9.82567 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 251000 239.3587 697.0405 297.2365 40.4370 -22845.7226 1672.3235 6.2413 0.0000 4360.0430 -15533.0420 314.2696 -15515.0840 -15513.8787 315.9969 PRESSURE: 251050 0 0 0 0 0 0 0 0 0 GPRESSURE: 251050 0 0 0 0 0 0 0 0 0 PRESSAVG: 251050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251050 0 0 0 0 0 0 0 0 0 ENERGY: 251050 255.5995 693.7847 307.6044 46.2666 -22991.8386 1693.5741 6.5821 0.0000 4453.9234 -15534.5039 321.0365 -15516.8669 -15514.4206 316.7170 PRESSURE: 251100 0 0 0 0 0 0 0 0 0 GPRESSURE: 251100 0 0 0 0 0 0 0 0 0 PRESSAVG: 251100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251100 0 0 0 0 0 0 0 0 0 ENERGY: 251100 241.0643 698.8679 305.7379 46.5365 -22773.2245 1618.0660 6.2510 0.0000 4323.5563 -15533.1447 311.6397 -15515.1374 -15514.1870 315.4378 PRESSURE: 251150 0 0 0 0 0 0 0 0 0 GPRESSURE: 251150 0 0 0 0 0 0 0 0 0 PRESSAVG: 251150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251150 0 0 0 0 0 0 0 0 0 ENERGY: 251150 232.5403 731.7937 304.8231 41.9076 -22789.7111 1570.0816 4.5090 0.0000 4370.9954 -15533.0603 315.0591 -15515.1789 -15514.4507 312.7739 PRESSURE: 251200 0 0 0 0 0 0 0 0 0 GPRESSURE: 251200 0 0 0 0 0 0 0 0 0 PRESSAVG: 251200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251200 0 0 0 0 0 0 0 0 0 ENERGY: 251200 235.9306 687.1747 302.6121 42.4529 -22680.8173 1494.4324 4.0839 0.0000 4380.9888 -15533.1417 315.7794 -15515.3157 -15514.2788 312.3781 PRESSURE: 251250 0 0 0 0 0 0 0 0 0 GPRESSURE: 251250 0 0 0 0 0 0 0 0 0 PRESSAVG: 251250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251250 0 0 0 0 0 0 0 0 0 ENERGY: 251250 253.7427 720.2276 284.9845 39.8100 -22963.5537 1753.9730 5.6422 0.0000 4373.8253 -15531.3484 315.2631 -15512.8430 -15514.1710 313.4030 PRESSURE: 251300 0 0 0 0 0 0 0 0 0 GPRESSURE: 251300 0 0 0 0 0 0 0 0 0 PRESSAVG: 251300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251300 0 0 0 0 0 0 0 0 0 ENERGY: 251300 242.1934 725.0215 297.4419 43.3632 -22756.9778 1543.3184 5.8956 0.0000 4367.3656 -15532.3782 314.7974 -15514.3687 -15514.1601 315.7337 PRESSURE: 251350 0 0 0 0 0 0 0 0 0 GPRESSURE: 251350 0 0 0 0 0 0 0 0 0 PRESSAVG: 251350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251350 0 0 0 0 0 0 0 0 0 ENERGY: 251350 256.0679 666.1222 306.3019 50.6404 -22769.8371 1572.4458 3.7633 0.0000 4381.4769 -15533.0187 315.8146 -15515.2314 -15514.3360 313.6608 PRESSURE: 251400 0 0 0 0 0 0 0 0 0 GPRESSURE: 251400 0 0 0 0 0 0 0 0 0 PRESSAVG: 251400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251400 0 0 0 0 0 0 0 0 0 ENERGY: 251400 214.8122 707.4236 296.8702 46.0957 -22811.4665 1648.9678 2.2845 0.0000 4362.2695 -15532.7430 314.4301 -15514.8333 -15513.9452 315.6293 PRESSURE: 251450 0 0 0 0 0 0 0 0 0 GPRESSURE: 251450 0 0 0 0 0 0 0 0 0 PRESSAVG: 251450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251450 0 0 0 0 0 0 0 0 0 ENERGY: 251450 250.9614 709.0802 310.8572 46.5176 -22739.0582 1561.4719 4.8002 0.0000 4323.6772 -15531.6926 311.6484 -15513.3360 -15514.4571 313.6895 PRESSURE: 251500 0 0 0 0 0 0 0 0 0 GPRESSURE: 251500 0 0 0 0 0 0 0 0 0 PRESSAVG: 251500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251500 0 0 0 0 0 0 0 0 0 TIMING: 251500 CPU: 35718.1, 0.141582/step Wall: 35756.2, 0.141562/step, 9.77173 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 251500 228.8805 702.0931 291.0640 46.2139 -22777.3543 1559.2158 5.4300 0.0000 4411.1117 -15533.3453 317.9506 -15515.4877 -15514.7611 313.5923 PRESSURE: 251550 0 0 0 0 0 0 0 0 0 GPRESSURE: 251550 0 0 0 0 0 0 0 0 0 PRESSAVG: 251550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251550 0 0 0 0 0 0 0 0 0 ENERGY: 251550 245.3221 677.3257 313.4762 39.8788 -22823.6916 1634.3345 3.3482 0.0000 4376.5862 -15533.4199 315.4621 -15515.5342 -15514.7756 313.7445 PRESSURE: 251600 0 0 0 0 0 0 0 0 0 GPRESSURE: 251600 0 0 0 0 0 0 0 0 0 PRESSAVG: 251600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251600 0 0 0 0 0 0 0 0 0 ENERGY: 251600 225.6618 716.9622 303.6476 40.1073 -22723.1664 1576.3916 6.0201 0.0000 4322.3204 -15532.0554 311.5506 -15513.8473 -15514.0418 314.0014 PRESSURE: 251650 0 0 0 0 0 0 0 0 0 GPRESSURE: 251650 0 0 0 0 0 0 0 0 0 PRESSAVG: 251650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251650 0 0 0 0 0 0 0 0 0 ENERGY: 251650 240.8313 708.2110 301.5411 39.6129 -22742.1000 1563.0258 5.6580 0.0000 4351.2549 -15531.9650 313.6362 -15513.6724 -15514.2621 313.5302 PRESSURE: 251700 0 0 0 0 0 0 0 0 0 GPRESSURE: 251700 0 0 0 0 0 0 0 0 0 PRESSAVG: 251700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251700 0 0 0 0 0 0 0 0 0 ENERGY: 251700 196.8795 704.5518 307.0502 50.2795 -22745.6751 1594.0135 3.6264 0.0000 4355.5410 -15533.7332 313.9451 -15516.1745 -15514.3838 312.5531 PRESSURE: 251750 0 0 0 0 0 0 0 0 0 GPRESSURE: 251750 0 0 0 0 0 0 0 0 0 PRESSAVG: 251750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251750 0 0 0 0 0 0 0 0 0 ENERGY: 251750 227.1006 675.8364 302.5236 42.9983 -22693.9823 1541.2440 7.9647 0.0000 4363.7111 -15532.6036 314.5340 -15514.7676 -15514.3008 313.7733 PRESSURE: 251800 0 0 0 0 0 0 0 0 0 GPRESSURE: 251800 0 0 0 0 0 0 0 0 0 PRESSAVG: 251800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251800 0 0 0 0 0 0 0 0 0 ENERGY: 251800 236.8200 698.9426 321.1153 42.1518 -22860.2362 1713.9087 0.9151 0.0000 4314.5070 -15531.8756 310.9874 -15513.6925 -15514.4117 312.8677 PRESSURE: 251850 0 0 0 0 0 0 0 0 0 GPRESSURE: 251850 0 0 0 0 0 0 0 0 0 PRESSAVG: 251850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251850 0 0 0 0 0 0 0 0 0 ENERGY: 251850 216.6590 691.0301 308.8441 52.5580 -22845.2900 1618.1402 3.9512 0.0000 4420.9910 -15533.1163 318.6627 -15515.1852 -15514.8388 315.2613 PRESSURE: 251900 0 0 0 0 0 0 0 0 0 GPRESSURE: 251900 0 0 0 0 0 0 0 0 0 PRESSAVG: 251900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251900 0 0 0 0 0 0 0 0 0 ENERGY: 251900 252.3590 689.8606 307.7995 42.2796 -22712.7263 1522.1853 1.4505 0.0000 4364.1097 -15532.6821 314.5628 -15514.6272 -15514.3386 314.8298 PRESSURE: 251950 0 0 0 0 0 0 0 0 0 GPRESSURE: 251950 0 0 0 0 0 0 0 0 0 PRESSAVG: 251950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251950 0 0 0 0 0 0 0 0 0 ENERGY: 251950 241.5663 692.2233 313.4402 45.6172 -22719.6679 1469.5181 1.7259 0.0000 4421.0863 -15534.4906 318.6696 -15516.9570 -15514.7510 314.9188 PRESSURE: 252000 0 0 0 0 0 0 0 0 0 GPRESSURE: 252000 0 0 0 0 0 0 0 0 0 PRESSAVG: 252000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252000 0 0 0 0 0 0 0 0 0 TIMING: 252000 CPU: 35789.4, 0.142698/step Wall: 35827.5, 0.142691/step, 9.82984 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 252000 234.6637 719.9658 323.6009 46.2226 -22608.9891 1477.3945 4.1479 0.0000 4272.0422 -15530.9516 307.9266 -15512.3479 -15514.4902 310.2098 PRESSURE: 252050 0 0 0 0 0 0 0 0 0 GPRESSURE: 252050 0 0 0 0 0 0 0 0 0 PRESSAVG: 252050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252050 0 0 0 0 0 0 0 0 0 ENERGY: 252050 207.9034 697.6324 310.0654 44.7929 -22769.8883 1610.3367 1.6514 0.0000 4364.8149 -15532.6911 314.6136 -15514.6910 -15514.2436 310.0240 PRESSURE: 252100 0 0 0 0 0 0 0 0 0 GPRESSURE: 252100 0 0 0 0 0 0 0 0 0 PRESSAVG: 252100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252100 0 0 0 0 0 0 0 0 0 ENERGY: 252100 230.3491 674.3212 318.3944 41.0605 -22806.7265 1686.7470 2.2388 0.0000 4321.1814 -15532.4343 311.4685 -15514.5509 -15514.1318 314.2990 PRESSURE: 252150 0 0 0 0 0 0 0 0 0 GPRESSURE: 252150 0 0 0 0 0 0 0 0 0 PRESSAVG: 252150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252150 0 0 0 0 0 0 0 0 0 ENERGY: 252150 236.5885 692.2169 326.0974 47.5317 -22726.4096 1594.0064 2.7372 0.0000 4295.1547 -15532.0768 309.5925 -15514.1951 -15514.0403 312.3796 PRESSURE: 252200 0 0 0 0 0 0 0 0 0 GPRESSURE: 252200 0 0 0 0 0 0 0 0 0 PRESSAVG: 252200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252200 0 0 0 0 0 0 0 0 0 ENERGY: 252200 244.7510 675.9783 303.7256 48.3937 -22752.5831 1592.3845 5.9315 0.0000 4347.9704 -15533.4482 313.3994 -15515.9025 -15514.3533 312.7364 PRESSURE: 252250 0 0 0 0 0 0 0 0 0 GPRESSURE: 252250 0 0 0 0 0 0 0 0 0 PRESSAVG: 252250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252250 0 0 0 0 0 0 0 0 0 ENERGY: 252250 260.7593 717.6907 298.1337 42.5009 -22801.4234 1663.0689 10.5313 0.0000 4276.8286 -15531.9100 308.2716 -15513.7216 -15514.1771 311.9840 PRESSURE: 252300 0 0 0 0 0 0 0 0 0 GPRESSURE: 252300 0 0 0 0 0 0 0 0 0 PRESSAVG: 252300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252300 0 0 0 0 0 0 0 0 0 ENERGY: 252300 236.7880 711.8245 294.8714 35.8034 -22723.1522 1589.6688 6.2126 0.0000 4316.0979 -15531.8856 311.1021 -15513.7812 -15514.0473 311.0665 PRESSURE: 252350 0 0 0 0 0 0 0 0 0 GPRESSURE: 252350 0 0 0 0 0 0 0 0 0 PRESSAVG: 252350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252350 0 0 0 0 0 0 0 0 0 ENERGY: 252350 233.0794 727.7402 318.2558 37.3295 -22672.0291 1520.9872 4.9237 0.0000 4298.6270 -15531.0863 309.8428 -15512.8535 -15514.1680 312.0434 PRESSURE: 252400 0 0 0 0 0 0 0 0 0 GPRESSURE: 252400 0 0 0 0 0 0 0 0 0 PRESSAVG: 252400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252400 0 0 0 0 0 0 0 0 0 ENERGY: 252400 234.0722 704.0815 305.6385 44.2433 -22829.5968 1641.8962 3.2713 0.0000 4364.1651 -15532.2287 314.5668 -15513.9826 -15514.6215 312.3337 PRESSURE: 252450 0 0 0 0 0 0 0 0 0 GPRESSURE: 252450 0 0 0 0 0 0 0 0 0 PRESSAVG: 252450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252450 0 0 0 0 0 0 0 0 0 ENERGY: 252450 235.4500 715.9158 323.2341 44.7434 -22795.1624 1571.8478 3.9199 0.0000 4368.6617 -15531.3897 314.8909 -15512.8476 -15514.6508 313.7793 PRESSURE: 252500 0 0 0 0 0 0 0 0 0 GPRESSURE: 252500 0 0 0 0 0 0 0 0 0 PRESSAVG: 252500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252500 0 0 0 0 0 0 0 0 0 TIMING: 252500 CPU: 35860.6, 0.142344/step Wall: 35899, 0.142983/step, 9.83012 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 252500 252.6873 700.4952 304.1855 42.6321 -22864.9006 1648.1698 4.3467 0.0000 4380.0930 -15532.2910 315.7148 -15514.0005 -15514.4930 314.8458 PRESSURE: 252550 0 0 0 0 0 0 0 0 0 GPRESSURE: 252550 0 0 0 0 0 0 0 0 0 PRESSAVG: 252550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252550 0 0 0 0 0 0 0 0 0 ENERGY: 252550 246.4706 711.5221 308.3499 51.3786 -22710.8224 1574.5580 6.3594 0.0000 4281.3142 -15530.8696 308.5949 -15512.2904 -15514.2023 315.5046 PRESSURE: 252600 0 0 0 0 0 0 0 0 0 GPRESSURE: 252600 0 0 0 0 0 0 0 0 0 PRESSAVG: 252600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252600 0 0 0 0 0 0 0 0 0 ENERGY: 252600 256.2205 665.9257 287.7024 40.1165 -22818.7675 1630.5207 3.8366 0.0000 4400.7303 -15533.7150 317.2024 -15516.3196 -15513.8876 314.4279 PRESSURE: 252650 0 0 0 0 0 0 0 0 0 GPRESSURE: 252650 0 0 0 0 0 0 0 0 0 PRESSAVG: 252650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252650 0 0 0 0 0 0 0 0 0 ENERGY: 252650 245.6761 682.8760 311.9444 45.3027 -22907.8431 1726.4543 3.1507 0.0000 4360.0512 -15532.3877 314.2702 -15514.4737 -15514.4259 316.4871 PRESSURE: 252700 0 0 0 0 0 0 0 0 0 GPRESSURE: 252700 0 0 0 0 0 0 0 0 0 PRESSAVG: 252700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252700 0 0 0 0 0 0 0 0 0 ENERGY: 252700 224.0784 729.8886 291.5291 44.3820 -22821.9921 1646.2667 3.1612 0.0000 4351.7126 -15530.9735 313.6692 -15512.5145 -15514.3458 315.1312 PRESSURE: 252750 0 0 0 0 0 0 0 0 0 GPRESSURE: 252750 0 0 0 0 0 0 0 0 0 PRESSAVG: 252750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252750 0 0 0 0 0 0 0 0 0 ENERGY: 252750 248.2557 674.0301 301.5989 38.4694 -22739.0106 1530.4821 4.8443 0.0000 4407.4809 -15533.8493 317.6889 -15516.5039 -15514.4467 315.0483 PRESSURE: 252800 0 0 0 0 0 0 0 0 0 GPRESSURE: 252800 0 0 0 0 0 0 0 0 0 PRESSAVG: 252800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252800 0 0 0 0 0 0 0 0 0 ENERGY: 252800 227.2096 684.2525 305.1331 42.2723 -22912.4251 1720.3304 1.9988 0.0000 4396.6307 -15534.5977 316.9069 -15517.2636 -15514.8944 312.3994 PRESSURE: 252850 0 0 0 0 0 0 0 0 0 GPRESSURE: 252850 0 0 0 0 0 0 0 0 0 PRESSAVG: 252850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252850 0 0 0 0 0 0 0 0 0 ENERGY: 252850 228.8190 708.1940 294.2077 41.9780 -22732.6891 1618.1725 2.6873 0.0000 4306.6004 -15532.0303 310.4175 -15513.8681 -15514.3102 313.2823 PRESSURE: 252900 0 0 0 0 0 0 0 0 0 GPRESSURE: 252900 0 0 0 0 0 0 0 0 0 PRESSAVG: 252900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252900 0 0 0 0 0 0 0 0 0 ENERGY: 252900 223.6014 694.5533 302.3280 36.4581 -22710.2841 1587.2294 2.5573 0.0000 4330.7128 -15532.8439 312.1555 -15514.8405 -15514.6698 314.1804 PRESSURE: 252950 0 0 0 0 0 0 0 0 0 GPRESSURE: 252950 0 0 0 0 0 0 0 0 0 PRESSAVG: 252950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252950 0 0 0 0 0 0 0 0 0 ENERGY: 252950 225.8081 687.0074 301.2843 42.2060 -22647.9564 1475.2735 3.5649 0.0000 4380.7613 -15532.0509 315.7630 -15513.9708 -15514.1276 314.3099 PRESSURE: 253000 0 0 0 0 0 0 0 0 0 GPRESSURE: 253000 0 0 0 0 0 0 0 0 0 PRESSAVG: 253000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253000 0 0 0 0 0 0 0 0 0 TIMING: 253000 CPU: 35931.3, 0.141462/step Wall: 35969.7, 0.141443/step, 9.70456 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 253000 231.5920 684.3114 301.5486 45.8476 -22777.2881 1624.9482 2.4938 0.0000 4354.4959 -15532.0505 313.8698 -15513.8934 -15514.4343 313.5953 PRESSURE: 253050 0 0 0 0 0 0 0 0 0 GPRESSURE: 253050 0 0 0 0 0 0 0 0 0 PRESSAVG: 253050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253050 0 0 0 0 0 0 0 0 0 ENERGY: 253050 223.1934 731.7850 288.0651 40.6392 -22824.2415 1646.7594 6.5501 0.0000 4355.4201 -15531.8292 313.9364 -15513.3056 -15514.6236 313.6088 PRESSURE: 253100 0 0 0 0 0 0 0 0 0 GPRESSURE: 253100 0 0 0 0 0 0 0 0 0 PRESSAVG: 253100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253100 0 0 0 0 0 0 0 0 0 ENERGY: 253100 231.5438 706.5239 298.7118 45.7943 -22963.2581 1775.2601 5.4272 0.0000 4366.6253 -15533.3717 314.7441 -15515.3146 -15514.4319 315.4409 PRESSURE: 253150 0 0 0 0 0 0 0 0 0 GPRESSURE: 253150 0 0 0 0 0 0 0 0 0 PRESSAVG: 253150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253150 0 0 0 0 0 0 0 0 0 ENERGY: 253150 215.8838 690.3318 299.1420 39.4318 -22769.8117 1598.5849 2.7548 0.0000 4390.6697 -15533.0129 316.4772 -15515.0652 -15514.4002 315.6744 PRESSURE: 253200 0 0 0 0 0 0 0 0 0 GPRESSURE: 253200 0 0 0 0 0 0 0 0 0 PRESSAVG: 253200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253200 0 0 0 0 0 0 0 0 0 ENERGY: 253200 218.6125 712.1667 295.0145 41.3328 -22727.0987 1514.7798 4.0758 0.0000 4408.2775 -15532.8391 317.7464 -15515.0506 -15514.4078 316.6327 PRESSURE: 253250 0 0 0 0 0 0 0 0 0 GPRESSURE: 253250 0 0 0 0 0 0 0 0 0 PRESSAVG: 253250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253250 0 0 0 0 0 0 0 0 0 ENERGY: 253250 228.9759 701.4747 331.2598 37.5444 -22699.3313 1493.7263 4.8696 0.0000 4369.4729 -15532.0075 314.9493 -15514.0968 -15514.1657 314.4081 PRESSURE: 253300 0 0 0 0 0 0 0 0 0 GPRESSURE: 253300 0 0 0 0 0 0 0 0 0 PRESSAVG: 253300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253300 0 0 0 0 0 0 0 0 0 ENERGY: 253300 226.4453 714.7303 310.2387 45.1024 -22839.8056 1567.0774 5.6168 0.0000 4438.9474 -15531.6473 319.9570 -15513.2948 -15514.7599 315.8456 PRESSURE: 253350 0 0 0 0 0 0 0 0 0 GPRESSURE: 253350 0 0 0 0 0 0 0 0 0 PRESSAVG: 253350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253350 0 0 0 0 0 0 0 0 0 ENERGY: 253350 246.5287 708.1539 307.0121 45.5444 -22922.1090 1713.8915 0.8504 0.0000 4368.0198 -15532.1081 314.8446 -15513.6695 -15514.5768 317.4901 PRESSURE: 253400 0 0 0 0 0 0 0 0 0 GPRESSURE: 253400 0 0 0 0 0 0 0 0 0 PRESSAVG: 253400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253400 0 0 0 0 0 0 0 0 0 ENERGY: 253400 240.3422 718.3318 300.5066 45.6156 -22742.3900 1541.7545 7.8978 0.0000 4358.1072 -15529.8342 314.1301 -15510.6879 -15513.9081 316.9769 PRESSURE: 253450 0 0 0 0 0 0 0 0 0 GPRESSURE: 253450 0 0 0 0 0 0 0 0 0 PRESSAVG: 253450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253450 0 0 0 0 0 0 0 0 0 ENERGY: 253450 242.5077 711.2989 321.5581 44.5249 -22846.5120 1593.6520 7.6174 0.0000 4392.5695 -15532.7835 316.6141 -15514.7959 -15514.0935 315.7183 PRESSURE: 253500 0 0 0 0 0 0 0 0 0 GPRESSURE: 253500 0 0 0 0 0 0 0 0 0 PRESSAVG: 253500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253500 0 0 0 0 0 0 0 0 0 TIMING: 253500 CPU: 36002.4, 0.142122/step Wall: 36040.8, 0.142102/step, 9.73001 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 253500 241.0714 695.8727 316.5844 43.4084 -22765.3731 1566.5342 5.2189 0.0000 4363.0078 -15533.6752 314.4833 -15515.9043 -15514.5407 314.9941 PRESSURE: 253550 0 0 0 0 0 0 0 0 0 GPRESSURE: 253550 0 0 0 0 0 0 0 0 0 PRESSAVG: 253550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253550 0 0 0 0 0 0 0 0 0 ENERGY: 253550 247.2009 720.4749 304.4546 33.0503 -22860.6863 1646.9895 6.0025 0.0000 4369.9102 -15532.6033 314.9809 -15514.4750 -15514.0853 314.6855 PRESSURE: 253600 0 0 0 0 0 0 0 0 0 GPRESSURE: 253600 0 0 0 0 0 0 0 0 0 PRESSAVG: 253600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253600 0 0 0 0 0 0 0 0 0 ENERGY: 253600 257.4067 681.5851 317.9110 49.1807 -22740.0612 1564.2357 2.7629 0.0000 4335.1483 -15531.8308 312.4752 -15513.5525 -15513.9187 314.5884 PRESSURE: 253650 0 0 0 0 0 0 0 0 0 GPRESSURE: 253650 0 0 0 0 0 0 0 0 0 PRESSAVG: 253650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253650 0 0 0 0 0 0 0 0 0 ENERGY: 253650 220.9773 698.8882 300.7688 36.5502 -22858.8968 1635.8777 6.3958 0.0000 4426.3013 -15533.1375 319.0455 -15515.0850 -15514.5925 313.4028 PRESSURE: 253700 0 0 0 0 0 0 0 0 0 GPRESSURE: 253700 0 0 0 0 0 0 0 0 0 PRESSAVG: 253700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253700 0 0 0 0 0 0 0 0 0 ENERGY: 253700 260.6213 700.1914 306.3796 35.2298 -22861.2078 1637.7041 3.8583 0.0000 4383.8221 -15533.4012 315.9836 -15515.4085 -15514.6679 315.7395 PRESSURE: 253750 0 0 0 0 0 0 0 0 0 GPRESSURE: 253750 0 0 0 0 0 0 0 0 0 PRESSAVG: 253750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253750 0 0 0 0 0 0 0 0 0 ENERGY: 253750 242.4149 708.9169 308.9306 51.3244 -22751.0070 1555.4634 5.7106 0.0000 4346.8452 -15531.4009 313.3183 -15512.9729 -15513.7655 314.9687 PRESSURE: 253800 0 0 0 0 0 0 0 0 0 GPRESSURE: 253800 0 0 0 0 0 0 0 0 0 PRESSAVG: 253800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253800 0 0 0 0 0 0 0 0 0 ENERGY: 253800 236.6241 690.9648 305.4959 36.4750 -22622.7403 1464.7719 11.5431 0.0000 4342.8007 -15534.0648 313.0268 -15516.5620 -15514.2976 312.9041 PRESSURE: 253850 0 0 0 0 0 0 0 0 0 GPRESSURE: 253850 0 0 0 0 0 0 0 0 0 PRESSAVG: 253850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253850 0 0 0 0 0 0 0 0 0 ENERGY: 253850 257.6371 712.2563 288.9706 46.9636 -22822.3459 1547.3038 7.6431 0.0000 4427.2011 -15534.3704 319.1104 -15516.5834 -15514.8442 312.3132 PRESSURE: 253900 0 0 0 0 0 0 0 0 0 GPRESSURE: 253900 0 0 0 0 0 0 0 0 0 PRESSAVG: 253900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253900 0 0 0 0 0 0 0 0 0 ENERGY: 253900 230.6749 694.5634 305.6507 39.2633 -22667.1910 1590.2842 4.3167 0.0000 4269.9269 -15532.5110 307.7741 -15514.2346 -15514.2022 311.7144 PRESSURE: 253950 0 0 0 0 0 0 0 0 0 GPRESSURE: 253950 0 0 0 0 0 0 0 0 0 PRESSAVG: 253950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253950 0 0 0 0 0 0 0 0 0 ENERGY: 253950 267.0888 699.9096 308.6995 41.3473 -22745.7480 1515.7078 6.2543 0.0000 4374.8031 -15531.9376 315.3335 -15513.2776 -15514.6319 313.9204 PRESSURE: 254000 0 0 0 0 0 0 0 0 0 GPRESSURE: 254000 0 0 0 0 0 0 0 0 0 PRESSAVG: 254000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254000 0 0 0 0 0 0 0 0 0 TIMING: 254000 CPU: 36073.6, 0.142512/step Wall: 36112, 0.142493/step, 9.73702 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 254000 229.2216 683.6216 305.0611 47.5259 -22825.3791 1617.9224 3.5305 0.0000 4403.4978 -15534.9981 317.4018 -15517.0851 -15514.9132 315.8468 PRESSURE: 254050 0 0 0 0 0 0 0 0 0 GPRESSURE: 254050 0 0 0 0 0 0 0 0 0 PRESSAVG: 254050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254050 0 0 0 0 0 0 0 0 0 ENERGY: 254050 241.7353 677.1848 306.6124 47.1011 -22820.2358 1656.6420 6.8476 0.0000 4351.3354 -15532.7771 313.6420 -15514.3888 -15513.9402 315.5839 PRESSURE: 254100 0 0 0 0 0 0 0 0 0 GPRESSURE: 254100 0 0 0 0 0 0 0 0 0 PRESSAVG: 254100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254100 0 0 0 0 0 0 0 0 0 ENERGY: 254100 254.3468 710.3827 295.3940 38.2621 -22732.1531 1538.6405 5.5226 0.0000 4357.5048 -15532.0998 314.0867 -15513.6297 -15514.2236 315.9028 PRESSURE: 254150 0 0 0 0 0 0 0 0 0 GPRESSURE: 254150 0 0 0 0 0 0 0 0 0 PRESSAVG: 254150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254150 0 0 0 0 0 0 0 0 0 ENERGY: 254150 235.7095 727.0020 295.7851 40.2406 -22734.8661 1515.4322 4.9995 0.0000 4384.1099 -15531.5873 316.0044 -15512.9244 -15514.1974 313.0696 PRESSURE: 254200 0 0 0 0 0 0 0 0 0 GPRESSURE: 254200 0 0 0 0 0 0 0 0 0 PRESSAVG: 254200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254200 0 0 0 0 0 0 0 0 0 ENERGY: 254200 227.9827 713.0883 301.1377 36.1573 -22788.1960 1590.3444 4.2106 0.0000 4382.6786 -15532.5962 315.9012 -15513.8409 -15514.2467 316.3665 PRESSURE: 254250 0 0 0 0 0 0 0 0 0 GPRESSURE: 254250 0 0 0 0 0 0 0 0 0 PRESSAVG: 254250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254250 0 0 0 0 0 0 0 0 0 ENERGY: 254250 240.3527 690.3709 295.6130 37.9452 -22943.5687 1638.1870 1.7248 0.0000 4506.4013 -15532.9737 324.8191 -15514.2959 -15514.3903 319.5703 PRESSURE: 254300 0 0 0 0 0 0 0 0 0 GPRESSURE: 254300 0 0 0 0 0 0 0 0 0 PRESSAVG: 254300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254300 0 0 0 0 0 0 0 0 0 ENERGY: 254300 233.9930 692.0023 307.1444 39.9488 -22828.2411 1592.9067 6.5248 0.0000 4421.6962 -15534.0250 318.7136 -15516.0080 -15513.9269 320.0013 PRESSURE: 254350 0 0 0 0 0 0 0 0 0 GPRESSURE: 254350 0 0 0 0 0 0 0 0 0 PRESSAVG: 254350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254350 0 0 0 0 0 0 0 0 0 ENERGY: 254350 244.6925 726.4316 311.4346 45.1847 -22863.5858 1627.8221 3.6221 0.0000 4372.7241 -15531.6740 315.1837 -15512.8944 -15514.1199 317.9782 PRESSURE: 254400 0 0 0 0 0 0 0 0 0 GPRESSURE: 254400 0 0 0 0 0 0 0 0 0 PRESSAVG: 254400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254400 0 0 0 0 0 0 0 0 0 ENERGY: 254400 238.6275 694.2420 298.4804 44.8179 -22804.2132 1576.8922 6.8525 0.0000 4411.3374 -15532.9633 317.9669 -15514.6771 -15513.9937 318.1866 PRESSURE: 254450 0 0 0 0 0 0 0 0 0 GPRESSURE: 254450 0 0 0 0 0 0 0 0 0 PRESSAVG: 254450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254450 0 0 0 0 0 0 0 0 0 ENERGY: 254450 234.6397 751.3044 308.5685 38.9747 -22930.8336 1616.7639 4.0216 0.0000 4443.3385 -15533.2224 320.2735 -15515.0421 -15514.4057 316.7902 PRESSURE: 254500 0 0 0 0 0 0 0 0 0 GPRESSURE: 254500 0 0 0 0 0 0 0 0 0 PRESSAVG: 254500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254500 0 0 0 0 0 0 0 0 0 TIMING: 254500 CPU: 36145.1, 0.142966/step Wall: 36183.8, 0.143609/step, 9.79336 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 254500 225.9762 703.7133 309.7322 47.1866 -22780.7555 1513.5752 4.5474 0.0000 4441.8951 -15534.1293 320.1695 -15515.9815 -15514.3206 318.0100 PRESSURE: 254550 0 0 0 0 0 0 0 0 0 GPRESSURE: 254550 0 0 0 0 0 0 0 0 0 PRESSAVG: 254550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254550 0 0 0 0 0 0 0 0 0 ENERGY: 254550 237.6789 710.0875 297.1177 40.6258 -22894.2785 1648.8898 6.2005 0.0000 4420.3704 -15533.3079 318.6180 -15514.8973 -15514.1410 317.2169 PRESSURE: 254600 0 0 0 0 0 0 0 0 0 GPRESSURE: 254600 0 0 0 0 0 0 0 0 0 PRESSAVG: 254600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254600 0 0 0 0 0 0 0 0 0 ENERGY: 254600 246.9013 715.5585 298.8817 46.1906 -22792.8445 1596.7398 7.3260 0.0000 4348.9746 -15532.2720 313.4718 -15513.6223 -15513.6990 316.7071 PRESSURE: 254650 0 0 0 0 0 0 0 0 0 GPRESSURE: 254650 0 0 0 0 0 0 0 0 0 PRESSAVG: 254650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254650 0 0 0 0 0 0 0 0 0 ENERGY: 254650 212.0180 741.4648 296.1455 45.7380 -22740.3334 1538.3161 4.7430 0.0000 4369.0757 -15532.8324 314.9207 -15514.4655 -15514.2607 314.9460 PRESSURE: 254700 0 0 0 0 0 0 0 0 0 GPRESSURE: 254700 0 0 0 0 0 0 0 0 0 PRESSAVG: 254700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254700 0 0 0 0 0 0 0 0 0 ENERGY: 254700 228.5614 711.5181 310.2434 42.7085 -22807.2301 1699.4307 1.5680 0.0000 4280.3886 -15532.8112 308.5282 -15514.1736 -15514.1566 314.8801 PRESSURE: 254750 0 0 0 0 0 0 0 0 0 GPRESSURE: 254750 0 0 0 0 0 0 0 0 0 PRESSAVG: 254750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254750 0 0 0 0 0 0 0 0 0 ENERGY: 254750 246.5680 709.0713 321.2450 41.9922 -22707.8613 1452.9030 4.2324 0.0000 4399.3222 -15532.5272 317.1009 -15513.6767 -15514.3533 315.2864 PRESSURE: 254800 0 0 0 0 0 0 0 0 0 GPRESSURE: 254800 0 0 0 0 0 0 0 0 0 PRESSAVG: 254800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254800 0 0 0 0 0 0 0 0 0 ENERGY: 254800 244.9853 701.6768 304.4145 44.3441 -22723.2598 1509.0597 8.0906 0.0000 4377.4754 -15533.2132 315.5262 -15514.7446 -15514.3023 313.3522 PRESSURE: 254850 0 0 0 0 0 0 0 0 0 GPRESSURE: 254850 0 0 0 0 0 0 0 0 0 PRESSAVG: 254850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254850 0 0 0 0 0 0 0 0 0 ENERGY: 254850 237.0058 735.4979 310.6895 38.8154 -22985.9629 1698.2086 3.9790 0.0000 4429.6105 -15532.1562 319.2840 -15513.3501 -15514.3713 317.7396 PRESSURE: 254900 0 0 0 0 0 0 0 0 0 GPRESSURE: 254900 0 0 0 0 0 0 0 0 0 PRESSAVG: 254900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254900 0 0 0 0 0 0 0 0 0 ENERGY: 254900 232.2293 699.1768 316.5951 47.5967 -22841.1678 1681.0070 3.3392 0.0000 4329.0438 -15532.1799 312.0352 -15513.4584 -15513.9219 317.3760 PRESSURE: 254950 0 0 0 0 0 0 0 0 0 GPRESSURE: 254950 0 0 0 0 0 0 0 0 0 PRESSAVG: 254950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254950 0 0 0 0 0 0 0 0 0 ENERGY: 254950 224.7007 705.3374 305.3140 41.7679 -22659.3956 1497.6054 7.4869 0.0000 4345.1233 -15532.0601 313.1942 -15513.4434 -15513.4852 315.7379 PRESSURE: 255000 0 0 0 0 0 0 0 0 0 GPRESSURE: 255000 0 0 0 0 0 0 0 0 0 PRESSAVG: 255000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255000 0 0 0 0 0 0 0 0 0 TIMING: 255000 CPU: 36216.1, 0.142036/step Wall: 36254.8, 0.142016/step, 9.66496 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 255000 224.0062 680.8911 300.7607 32.1161 -22813.7738 1677.2136 4.5090 0.0000 4359.8495 -15534.4276 314.2557 -15516.1492 -15514.8088 311.3770 PRESSURE: 255050 0 0 0 0 0 0 0 0 0 GPRESSURE: 255050 0 0 0 0 0 0 0 0 0 PRESSAVG: 255050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255050 0 0 0 0 0 0 0 0 0 ENERGY: 255050 255.5125 724.0125 303.1558 44.0471 -22800.6172 1570.7576 4.7170 0.0000 4364.9645 -15533.4501 314.6244 -15515.0186 -15514.3578 313.6405 PRESSURE: 255100 0 0 0 0 0 0 0 0 0 GPRESSURE: 255100 0 0 0 0 0 0 0 0 0 PRESSAVG: 255100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255100 0 0 0 0 0 0 0 0 0 ENERGY: 255100 227.8506 709.1680 302.2774 41.5846 -22911.3975 1607.4306 2.5011 0.0000 4486.6890 -15533.8962 323.3982 -15515.5930 -15514.9331 314.9250 PRESSURE: 255150 0 0 0 0 0 0 0 0 0 GPRESSURE: 255150 0 0 0 0 0 0 0 0 0 PRESSAVG: 255150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255150 0 0 0 0 0 0 0 0 0 ENERGY: 255150 223.1718 718.9125 326.9503 47.1861 -22846.8472 1574.5262 4.1946 0.0000 4418.7489 -15533.1567 318.5011 -15515.0730 -15513.8774 318.9164 PRESSURE: 255200 0 0 0 0 0 0 0 0 0 GPRESSURE: 255200 0 0 0 0 0 0 0 0 0 PRESSAVG: 255200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255200 0 0 0 0 0 0 0 0 0 ENERGY: 255200 246.0468 732.4516 316.4420 39.9861 -22930.3725 1683.0710 2.8716 0.0000 4377.7351 -15531.7682 315.5449 -15512.9388 -15514.4295 318.1478 PRESSURE: 255250 0 0 0 0 0 0 0 0 0 GPRESSURE: 255250 0 0 0 0 0 0 0 0 0 PRESSAVG: 255250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255250 0 0 0 0 0 0 0 0 0 ENERGY: 255250 212.5353 744.7124 296.7446 43.8703 -22767.5719 1545.8938 2.1506 0.0000 4388.6780 -15532.9870 316.3336 -15514.7269 -15513.9851 314.4023 PRESSURE: 255300 0 0 0 0 0 0 0 0 0 GPRESSURE: 255300 0 0 0 0 0 0 0 0 0 PRESSAVG: 255300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255300 0 0 0 0 0 0 0 0 0 ENERGY: 255300 227.7285 685.2491 319.9327 42.3554 -22876.4766 1661.5275 3.3837 0.0000 4403.2275 -15533.0721 317.3824 -15514.7435 -15514.3999 314.7937 PRESSURE: 255350 0 0 0 0 0 0 0 0 0 GPRESSURE: 255350 0 0 0 0 0 0 0 0 0 PRESSAVG: 255350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255350 0 0 0 0 0 0 0 0 0 ENERGY: 255350 243.6984 720.7698 333.8935 40.2623 -22882.1663 1620.7064 3.0517 0.0000 4388.6327 -15531.1513 316.3304 -15512.0879 -15514.5759 318.0939 PRESSURE: 255400 0 0 0 0 0 0 0 0 0 GPRESSURE: 255400 0 0 0 0 0 0 0 0 0 PRESSAVG: 255400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255400 0 0 0 0 0 0 0 0 0 ENERGY: 255400 259.2196 681.8979 323.5247 42.4980 -22976.8262 1715.1276 8.5467 0.0000 4412.5574 -15533.4543 318.0548 -15515.1837 -15514.6705 317.0206 PRESSURE: 255450 0 0 0 0 0 0 0 0 0 GPRESSURE: 255450 0 0 0 0 0 0 0 0 0 PRESSAVG: 255450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255450 0 0 0 0 0 0 0 0 0 ENERGY: 255450 233.1266 719.7963 322.0041 42.7025 -22840.3965 1606.3171 6.0317 0.0000 4378.2615 -15532.1566 315.5828 -15513.9897 -15513.4292 318.2928 PRESSURE: 255500 0 0 0 0 0 0 0 0 0 GPRESSURE: 255500 0 0 0 0 0 0 0 0 0 PRESSAVG: 255500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255500 0 0 0 0 0 0 0 0 0 TIMING: 255500 CPU: 36287.6, 0.142874/step Wall: 36326.3, 0.142854/step, 9.70215 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 255500 245.6566 727.9517 320.4142 42.0313 -22742.4766 1557.2657 5.7031 0.0000 4312.3307 -15531.1232 310.8306 -15512.6722 -15513.6298 315.2540 PRESSURE: 255550 0 0 0 0 0 0 0 0 0 GPRESSURE: 255550 0 0 0 0 0 0 0 0 0 PRESSAVG: 255550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255550 0 0 0 0 0 0 0 0 0 ENERGY: 255550 251.8619 721.4145 313.0844 41.4109 -22916.9499 1660.8691 3.3756 0.0000 4391.8881 -15533.0453 316.5650 -15514.7711 -15514.9913 316.0980 PRESSURE: 255600 0 0 0 0 0 0 0 0 0 GPRESSURE: 255600 0 0 0 0 0 0 0 0 0 PRESSAVG: 255600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255600 0 0 0 0 0 0 0 0 0 ENERGY: 255600 233.7847 699.4785 296.6351 41.8947 -22798.9731 1588.0635 2.9870 0.0000 4402.5453 -15533.5842 317.3332 -15515.6522 -15514.5841 313.7168 PRESSURE: 255650 0 0 0 0 0 0 0 0 0 GPRESSURE: 255650 0 0 0 0 0 0 0 0 0 PRESSAVG: 255650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255650 0 0 0 0 0 0 0 0 0 ENERGY: 255650 268.2919 743.0816 307.7970 44.7694 -22826.0530 1575.2834 6.3147 0.0000 4348.9895 -15531.5256 313.4729 -15512.9822 -15514.3704 315.7101 PRESSURE: 255700 0 0 0 0 0 0 0 0 0 GPRESSURE: 255700 0 0 0 0 0 0 0 0 0 PRESSAVG: 255700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255700 0 0 0 0 0 0 0 0 0 ENERGY: 255700 241.7434 709.7823 299.9696 47.3099 -22930.4118 1634.6565 6.9531 0.0000 4456.4794 -15533.5177 321.2207 -15515.5546 -15514.4140 317.1967 PRESSURE: 255750 0 0 0 0 0 0 0 0 0 GPRESSURE: 255750 0 0 0 0 0 0 0 0 0 PRESSAVG: 255750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255750 0 0 0 0 0 0 0 0 0 ENERGY: 255750 230.0436 718.0783 319.4409 44.9698 -22914.6896 1617.1450 5.1743 0.0000 4446.5836 -15533.2540 320.5074 -15515.1810 -15514.5755 317.6460 PRESSURE: 255800 0 0 0 0 0 0 0 0 0 GPRESSURE: 255800 0 0 0 0 0 0 0 0 0 PRESSAVG: 255800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255800 0 0 0 0 0 0 0 0 0 ENERGY: 255800 244.8872 699.0674 292.5429 40.6270 -22811.1149 1625.2560 0.9084 0.0000 4375.5326 -15532.2933 315.3861 -15514.2197 -15513.8892 317.8308 PRESSURE: 255850 0 0 0 0 0 0 0 0 0 GPRESSURE: 255850 0 0 0 0 0 0 0 0 0 PRESSAVG: 255850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255850 0 0 0 0 0 0 0 0 0 ENERGY: 255850 207.6630 694.8354 304.9708 46.1628 -22618.5433 1443.8873 4.5093 0.0000 4382.7121 -15533.8025 315.9036 -15516.1599 -15514.8058 314.6211 PRESSURE: 255900 0 0 0 0 0 0 0 0 0 GPRESSURE: 255900 0 0 0 0 0 0 0 0 0 PRESSAVG: 255900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255900 0 0 0 0 0 0 0 0 0 ENERGY: 255900 232.9420 713.8888 318.8098 46.2589 -22792.8301 1632.9922 5.2111 0.0000 4310.5142 -15532.2132 310.6996 -15513.7921 -15514.6926 314.2511 PRESSURE: 255950 0 0 0 0 0 0 0 0 0 GPRESSURE: 255950 0 0 0 0 0 0 0 0 0 PRESSAVG: 255950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255950 0 0 0 0 0 0 0 0 0 ENERGY: 255950 219.5507 714.0937 305.5898 41.3666 -22794.9622 1593.5995 5.1700 0.0000 4382.9125 -15532.6794 315.9181 -15514.4434 -15514.4375 315.1961 PRESSURE: 256000 0 0 0 0 0 0 0 0 0 GPRESSURE: 256000 0 0 0 0 0 0 0 0 0 PRESSAVG: 256000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256000 0 0 0 0 0 0 0 0 0 TIMING: 256000 CPU: 36358.6, 0.14198/step Wall: 36397.2, 0.141972/step, 9.62251 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 256000 260.9311 691.1141 311.2974 45.0404 -22826.0535 1581.0940 4.7055 0.0000 4399.0469 -15532.8241 317.0810 -15514.5960 -15514.7090 317.5453 PRESSURE: 256050 0 0 0 0 0 0 0 0 0 GPRESSURE: 256050 0 0 0 0 0 0 0 0 0 PRESSAVG: 256050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256050 0 0 0 0 0 0 0 0 0 ENERGY: 256050 238.3716 712.3308 308.6570 39.1739 -22710.8957 1567.8645 5.4861 0.0000 4306.3670 -15532.6447 310.4007 -15514.7254 -15514.2941 313.4004 PRESSURE: 256100 0 0 0 0 0 0 0 0 0 GPRESSURE: 256100 0 0 0 0 0 0 0 0 0 PRESSAVG: 256100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256100 0 0 0 0 0 0 0 0 0 ENERGY: 256100 238.4831 692.8464 319.2735 39.1241 -22788.5753 1608.1970 2.2864 0.0000 4355.8742 -15532.4905 313.9692 -15514.4258 -15514.5527 312.5785 PRESSURE: 256150 0 0 0 0 0 0 0 0 0 GPRESSURE: 256150 0 0 0 0 0 0 0 0 0 PRESSAVG: 256150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256150 0 0 0 0 0 0 0 0 0 ENERGY: 256150 240.5964 703.0594 307.1216 43.8241 -22815.8868 1565.2662 4.3464 0.0000 4419.0637 -15532.6091 318.5238 -15514.6522 -15514.3007 314.8211 PRESSURE: 256200 0 0 0 0 0 0 0 0 0 GPRESSURE: 256200 0 0 0 0 0 0 0 0 0 PRESSAVG: 256200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256200 0 0 0 0 0 0 0 0 0 ENERGY: 256200 234.4244 703.7839 308.2378 44.3844 -22728.2439 1563.6692 1.6550 0.0000 4340.2265 -15531.8626 312.8413 -15513.6141 -15514.4660 317.2076 PRESSURE: 256250 0 0 0 0 0 0 0 0 0 GPRESSURE: 256250 0 0 0 0 0 0 0 0 0 PRESSAVG: 256250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256250 0 0 0 0 0 0 0 0 0 ENERGY: 256250 235.5002 694.1341 305.4175 38.6630 -22915.9262 1669.6064 3.0113 0.0000 4436.9596 -15532.6340 319.8137 -15514.4169 -15514.7898 316.9014 PRESSURE: 256300 0 0 0 0 0 0 0 0 0 GPRESSURE: 256300 0 0 0 0 0 0 0 0 0 PRESSAVG: 256300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256300 0 0 0 0 0 0 0 0 0 ENERGY: 256300 237.2034 707.0404 311.6808 46.6470 -22811.9152 1584.6315 3.3234 0.0000 4388.3223 -15533.0664 316.3080 -15515.4002 -15514.1185 316.5434 PRESSURE: 256350 0 0 0 0 0 0 0 0 0 GPRESSURE: 256350 0 0 0 0 0 0 0 0 0 PRESSAVG: 256350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256350 0 0 0 0 0 0 0 0 0 ENERGY: 256350 258.3479 713.1402 300.0460 53.1131 -22791.6143 1574.3838 4.3173 0.0000 4356.7192 -15531.5468 314.0301 -15513.3435 -15514.2988 314.2192 PRESSURE: 256400 0 0 0 0 0 0 0 0 0 GPRESSURE: 256400 0 0 0 0 0 0 0 0 0 PRESSAVG: 256400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256400 0 0 0 0 0 0 0 0 0 ENERGY: 256400 244.0417 719.6534 296.2949 38.7470 -22843.5906 1696.2555 2.2034 0.0000 4314.6430 -15531.7518 310.9972 -15513.5598 -15514.6889 315.8644 PRESSURE: 256450 0 0 0 0 0 0 0 0 0 GPRESSURE: 256450 0 0 0 0 0 0 0 0 0 PRESSAVG: 256450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256450 0 0 0 0 0 0 0 0 0 ENERGY: 256450 220.0416 706.7763 293.0622 41.3035 -22801.1456 1578.1791 3.5259 0.0000 4424.9865 -15533.2705 318.9507 -15515.7314 -15514.4708 315.7690 PRESSURE: 256500 0 0 0 0 0 0 0 0 0 GPRESSURE: 256500 0 0 0 0 0 0 0 0 0 PRESSAVG: 256500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256500 0 0 0 0 0 0 0 0 0 TIMING: 256500 CPU: 36429.8, 0.142546/step Wall: 36468.8, 0.143191/step, 9.68529 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 256500 223.1960 662.8762 306.8624 50.2288 -22785.9669 1593.7884 1.8520 0.0000 4413.6355 -15533.5277 318.1325 -15515.9681 -15514.7059 316.3525 PRESSURE: 256550 0 0 0 0 0 0 0 0 0 GPRESSURE: 256550 0 0 0 0 0 0 0 0 0 PRESSAVG: 256550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256550 0 0 0 0 0 0 0 0 0 ENERGY: 256550 239.9527 685.4629 315.3922 46.8810 -22648.8328 1574.6307 3.0845 0.0000 4250.9188 -15532.5102 306.4040 -15514.9105 -15514.5530 313.2930 PRESSURE: 256600 0 0 0 0 0 0 0 0 0 GPRESSURE: 256600 0 0 0 0 0 0 0 0 0 PRESSAVG: 256600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256600 0 0 0 0 0 0 0 0 0 ENERGY: 256600 211.1122 690.7751 306.0875 39.6297 -22681.9640 1563.4509 8.0222 0.0000 4330.5677 -15532.3187 312.1451 -15514.5419 -15514.4323 309.8664 PRESSURE: 256650 0 0 0 0 0 0 0 0 0 GPRESSURE: 256650 0 0 0 0 0 0 0 0 0 PRESSAVG: 256650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256650 0 0 0 0 0 0 0 0 0 ENERGY: 256650 234.4530 707.1382 302.5707 42.8747 -22676.3629 1613.2171 5.0932 0.0000 4238.6458 -15532.3702 305.5194 -15514.4825 -15514.5622 309.6040 PRESSURE: 256700 0 0 0 0 0 0 0 0 0 GPRESSURE: 256700 0 0 0 0 0 0 0 0 0 PRESSAVG: 256700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256700 0 0 0 0 0 0 0 0 0 ENERGY: 256700 225.5392 695.5316 294.3389 50.5717 -22721.5802 1605.6704 3.4828 0.0000 4313.2725 -15533.1731 310.8984 -15515.4772 -15514.8348 310.3239 PRESSURE: 256750 0 0 0 0 0 0 0 0 0 GPRESSURE: 256750 0 0 0 0 0 0 0 0 0 PRESSAVG: 256750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256750 0 0 0 0 0 0 0 0 0 ENERGY: 256750 264.6599 709.8394 306.5832 43.1649 -22991.3371 1776.1868 2.9899 0.0000 4355.5598 -15532.3533 313.9465 -15514.0902 -15514.3985 312.7846 PRESSURE: 256800 0 0 0 0 0 0 0 0 0 GPRESSURE: 256800 0 0 0 0 0 0 0 0 0 PRESSAVG: 256800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256800 0 0 0 0 0 0 0 0 0 ENERGY: 256800 228.1020 721.2842 303.5960 35.4867 -22799.2095 1580.7883 5.4860 0.0000 4391.6064 -15532.8599 316.5447 -15514.8512 -15514.5091 317.6754 PRESSURE: 256850 0 0 0 0 0 0 0 0 0 GPRESSURE: 256850 0 0 0 0 0 0 0 0 0 PRESSAVG: 256850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256850 0 0 0 0 0 0 0 0 0 ENERGY: 256850 228.8407 725.7361 294.4943 43.5804 -22741.1427 1606.7461 3.3175 0.0000 4306.7866 -15531.6410 310.4309 -15513.3444 -15514.0927 312.9483 PRESSURE: 256900 0 0 0 0 0 0 0 0 0 GPRESSURE: 256900 0 0 0 0 0 0 0 0 0 PRESSAVG: 256900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256900 0 0 0 0 0 0 0 0 0 ENERGY: 256900 216.2840 680.7049 288.9744 35.5462 -22879.3209 1703.1465 4.0266 0.0000 4416.0859 -15534.5525 318.3092 -15516.8832 -15514.8628 314.5784 PRESSURE: 256950 0 0 0 0 0 0 0 0 0 GPRESSURE: 256950 0 0 0 0 0 0 0 0 0 PRESSAVG: 256950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256950 0 0 0 0 0 0 0 0 0 ENERGY: 256950 249.7494 725.5193 288.8754 44.1674 -22815.3465 1602.9580 3.3970 0.0000 4369.1319 -15531.5480 314.9248 -15513.0709 -15514.4982 314.9466 PRESSURE: 257000 0 0 0 0 0 0 0 0 0 GPRESSURE: 257000 0 0 0 0 0 0 0 0 0 PRESSAVG: 257000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257000 0 0 0 0 0 0 0 0 0 TIMING: 257000 CPU: 36500.3, 0.140811/step Wall: 36539.2, 0.140789/step, 9.50329 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 257000 264.1834 707.6155 295.2723 47.2362 -22890.2347 1632.6030 4.9237 0.0000 4406.7953 -15531.6054 317.6395 -15513.0795 -15514.5163 317.0754 PRESSURE: 257050 0 0 0 0 0 0 0 0 0 GPRESSURE: 257050 0 0 0 0 0 0 0 0 0 PRESSAVG: 257050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257050 0 0 0 0 0 0 0 0 0 ENERGY: 257050 239.6722 684.2590 303.7076 51.1569 -22883.2049 1622.0920 3.2014 0.0000 4446.3872 -15532.7287 320.4933 -15514.7360 -15514.1828 318.4203 PRESSURE: 257100 0 0 0 0 0 0 0 0 0 GPRESSURE: 257100 0 0 0 0 0 0 0 0 0 PRESSAVG: 257100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257100 0 0 0 0 0 0 0 0 0 ENERGY: 257100 243.2114 712.4130 289.4848 43.1968 -22878.1842 1656.1643 3.5243 0.0000 4397.0584 -15533.1312 316.9377 -15515.3617 -15514.4524 317.1776 PRESSURE: 257150 0 0 0 0 0 0 0 0 0 GPRESSURE: 257150 0 0 0 0 0 0 0 0 0 PRESSAVG: 257150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257150 0 0 0 0 0 0 0 0 0 ENERGY: 257150 224.4757 724.1858 291.6830 43.1085 -22854.1313 1596.9240 1.5421 0.0000 4439.2662 -15532.9460 319.9800 -15514.9136 -15514.2495 319.2380 PRESSURE: 257200 0 0 0 0 0 0 0 0 0 GPRESSURE: 257200 0 0 0 0 0 0 0 0 0 PRESSAVG: 257200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257200 0 0 0 0 0 0 0 0 0 ENERGY: 257200 239.5020 711.2427 291.3325 49.9779 -22908.1622 1684.2535 3.9970 0.0000 4395.8109 -15532.0458 316.8478 -15513.3145 -15514.7307 316.8033 PRESSURE: 257250 0 0 0 0 0 0 0 0 0 GPRESSURE: 257250 0 0 0 0 0 0 0 0 0 PRESSAVG: 257250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257250 0 0 0 0 0 0 0 0 0 ENERGY: 257250 237.2624 712.2138 301.9894 44.0687 -22780.6861 1570.0993 5.6248 0.0000 4376.6588 -15532.7689 315.4673 -15514.3578 -15514.5724 316.2744 PRESSURE: 257300 0 0 0 0 0 0 0 0 0 GPRESSURE: 257300 0 0 0 0 0 0 0 0 0 PRESSAVG: 257300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257300 0 0 0 0 0 0 0 0 0 ENERGY: 257300 240.2231 721.2611 291.6335 36.7034 -22732.6689 1561.5308 4.5231 0.0000 4344.0535 -15532.7404 313.1171 -15514.4233 -15514.4682 311.6453 PRESSURE: 257350 0 0 0 0 0 0 0 0 0 GPRESSURE: 257350 0 0 0 0 0 0 0 0 0 PRESSAVG: 257350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257350 0 0 0 0 0 0 0 0 0 ENERGY: 257350 227.2832 735.5402 290.8174 40.8699 -22699.8132 1554.2319 3.4619 0.0000 4314.8405 -15532.7682 311.0115 -15514.4748 -15514.2985 313.6871 PRESSURE: 257400 0 0 0 0 0 0 0 0 0 GPRESSURE: 257400 0 0 0 0 0 0 0 0 0 PRESSAVG: 257400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257400 0 0 0 0 0 0 0 0 0 ENERGY: 257400 223.6805 704.9919 290.1185 37.1952 -22737.5973 1602.6454 3.1857 0.0000 4343.1871 -15532.5929 313.0547 -15514.2914 -15514.0414 312.9248 PRESSURE: 257450 0 0 0 0 0 0 0 0 0 GPRESSURE: 257450 0 0 0 0 0 0 0 0 0 PRESSAVG: 257450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257450 0 0 0 0 0 0 0 0 0 ENERGY: 257450 200.9906 720.1547 298.5762 32.8568 -22761.3519 1597.7053 0.8005 0.0000 4377.8450 -15532.4229 315.5528 -15513.9002 -15514.4109 315.8081 PRESSURE: 257500 0 0 0 0 0 0 0 0 0 GPRESSURE: 257500 0 0 0 0 0 0 0 0 0 PRESSAVG: 257500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257500 0 0 0 0 0 0 0 0 0 TIMING: 257500 CPU: 36571.6, 0.142692/step Wall: 36610.6, 0.142672/step, 9.61054 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 257500 252.6330 692.1288 295.4836 40.6612 -22754.4030 1545.5424 3.2638 0.0000 4389.5710 -15535.1190 316.3980 -15517.3202 -15514.8244 315.1283 PRESSURE: 257550 0 0 0 0 0 0 0 0 0 GPRESSURE: 257550 0 0 0 0 0 0 0 0 0 PRESSAVG: 257550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257550 0 0 0 0 0 0 0 0 0 ENERGY: 257550 245.2964 711.4897 284.7383 45.5577 -22808.7814 1613.8533 4.1910 0.0000 4371.8502 -15531.8048 315.1207 -15513.3957 -15513.7629 314.8068 PRESSURE: 257600 0 0 0 0 0 0 0 0 0 GPRESSURE: 257600 0 0 0 0 0 0 0 0 0 PRESSAVG: 257600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257600 0 0 0 0 0 0 0 0 0 ENERGY: 257600 235.0757 710.0083 305.1995 40.0979 -22654.3930 1494.5410 6.6787 0.0000 4332.1229 -15530.6690 312.2572 -15512.1172 -15513.8866 315.3023 PRESSURE: 257650 0 0 0 0 0 0 0 0 0 GPRESSURE: 257650 0 0 0 0 0 0 0 0 0 PRESSAVG: 257650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257650 0 0 0 0 0 0 0 0 0 ENERGY: 257650 236.6954 722.4498 300.6312 40.7689 -22766.8647 1558.3510 3.8462 0.0000 4371.6396 -15532.4826 315.1055 -15514.3375 -15514.4281 314.7414 PRESSURE: 257700 0 0 0 0 0 0 0 0 0 GPRESSURE: 257700 0 0 0 0 0 0 0 0 0 PRESSAVG: 257700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257700 0 0 0 0 0 0 0 0 0 ENERGY: 257700 247.7662 676.6425 300.0195 40.1807 -22658.5594 1505.6090 2.8160 0.0000 4351.6660 -15533.8595 313.6658 -15516.1066 -15514.8051 312.5608 PRESSURE: 257750 0 0 0 0 0 0 0 0 0 GPRESSURE: 257750 0 0 0 0 0 0 0 0 0 PRESSAVG: 257750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257750 0 0 0 0 0 0 0 0 0 ENERGY: 257750 237.6237 742.3460 288.5759 41.0683 -22762.6623 1570.4425 4.2084 0.0000 4345.9906 -15532.4067 313.2567 -15514.3034 -15514.1752 312.4337 PRESSURE: 257800 0 0 0 0 0 0 0 0 0 GPRESSURE: 257800 0 0 0 0 0 0 0 0 0 PRESSAVG: 257800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257800 0 0 0 0 0 0 0 0 0 ENERGY: 257800 230.4009 719.4866 288.6848 43.6995 -22759.4929 1599.5213 3.3485 0.0000 4341.9760 -15532.3752 312.9674 -15514.0652 -15514.3626 314.5724 PRESSURE: 257850 0 0 0 0 0 0 0 0 0 GPRESSURE: 257850 0 0 0 0 0 0 0 0 0 PRESSAVG: 257850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257850 0 0 0 0 0 0 0 0 0 ENERGY: 257850 249.6824 703.4912 286.1986 42.9992 -22759.5607 1488.2971 3.0807 0.0000 4452.4977 -15533.3137 320.9337 -15515.1271 -15514.7826 316.0838 PRESSURE: 257900 0 0 0 0 0 0 0 0 0 GPRESSURE: 257900 0 0 0 0 0 0 0 0 0 PRESSAVG: 257900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257900 0 0 0 0 0 0 0 0 0 ENERGY: 257900 220.0670 730.5215 310.6531 44.1046 -22848.2020 1592.4680 7.0333 0.0000 4410.2191 -15533.1356 317.8863 -15514.8541 -15514.8336 317.1281 PRESSURE: 257950 0 0 0 0 0 0 0 0 0 GPRESSURE: 257950 0 0 0 0 0 0 0 0 0 PRESSAVG: 257950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257950 0 0 0 0 0 0 0 0 0 ENERGY: 257950 254.1263 694.6211 307.9351 46.1774 -22825.9639 1608.0453 4.1657 0.0000 4376.9315 -15533.9615 315.4869 -15516.0234 -15514.6553 314.7986 PRESSURE: 258000 0 0 0 0 0 0 0 0 0 GPRESSURE: 258000 0 0 0 0 0 0 0 0 0 PRESSAVG: 258000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258000 0 0 0 0 0 0 0 0 0 TIMING: 258000 CPU: 36642.6, 0.142036/step Wall: 36681.6, 0.142017/step, 9.54672 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 258000 246.5521 675.4915 285.6694 39.6112 -22828.2734 1618.2362 2.3665 0.0000 4427.5230 -15532.8235 319.1336 -15514.5594 -15514.6767 315.0440 PRESSURE: 258050 0 0 0 0 0 0 0 0 0 GPRESSURE: 258050 0 0 0 0 0 0 0 0 0 PRESSAVG: 258050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258050 0 0 0 0 0 0 0 0 0 ENERGY: 258050 237.5062 699.1415 290.0701 44.0481 -22721.5823 1582.4216 1.7473 0.0000 4333.5324 -15533.1151 312.3588 -15515.1759 -15514.1722 314.6255 PRESSURE: 258100 0 0 0 0 0 0 0 0 0 GPRESSURE: 258100 0 0 0 0 0 0 0 0 0 PRESSAVG: 258100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258100 0 0 0 0 0 0 0 0 0 ENERGY: 258100 238.9813 694.8524 303.3055 44.1264 -22817.7939 1598.0338 6.7155 0.0000 4398.1532 -15533.6260 317.0166 -15515.6498 -15514.9489 313.8941 PRESSURE: 258150 0 0 0 0 0 0 0 0 0 GPRESSURE: 258150 0 0 0 0 0 0 0 0 0 PRESSAVG: 258150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258150 0 0 0 0 0 0 0 0 0 ENERGY: 258150 233.1006 716.8811 307.4525 39.8386 -22686.6743 1486.7588 6.3588 0.0000 4363.6111 -15532.6728 314.5268 -15514.2392 -15514.8206 314.6149 PRESSURE: 258200 0 0 0 0 0 0 0 0 0 GPRESSURE: 258200 0 0 0 0 0 0 0 0 0 PRESSAVG: 258200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258200 0 0 0 0 0 0 0 0 0 ENERGY: 258200 247.1919 705.2849 299.8661 35.6030 -22829.1691 1603.0144 3.9953 0.0000 4401.8238 -15532.3898 317.2812 -15513.9387 -15514.5487 314.4121 PRESSURE: 258250 0 0 0 0 0 0 0 0 0 GPRESSURE: 258250 0 0 0 0 0 0 0 0 0 PRESSAVG: 258250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258250 0 0 0 0 0 0 0 0 0 ENERGY: 258250 232.6989 696.0259 294.7923 43.9301 -22785.5068 1556.4177 10.5946 0.0000 4418.0502 -15532.9971 318.4508 -15514.6488 -15514.7430 314.9574 PRESSURE: 258300 0 0 0 0 0 0 0 0 0 GPRESSURE: 258300 0 0 0 0 0 0 0 0 0 PRESSAVG: 258300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258300 0 0 0 0 0 0 0 0 0 ENERGY: 258300 229.7880 705.2626 314.1004 41.0193 -22771.9500 1543.9337 6.6326 0.0000 4398.4992 -15532.7142 317.0415 -15514.4350 -15514.4395 315.8447 PRESSURE: 258350 0 0 0 0 0 0 0 0 0 GPRESSURE: 258350 0 0 0 0 0 0 0 0 0 PRESSAVG: 258350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258350 0 0 0 0 0 0 0 0 0 ENERGY: 258350 246.9514 720.5198 287.5522 47.5105 -22874.2322 1626.4776 5.5923 0.0000 4408.8423 -15530.7861 317.7871 -15511.6085 -15514.5766 316.9592 PRESSURE: 258400 0 0 0 0 0 0 0 0 0 GPRESSURE: 258400 0 0 0 0 0 0 0 0 0 PRESSAVG: 258400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258400 0 0 0 0 0 0 0 0 0 ENERGY: 258400 227.2537 720.5462 288.4927 42.9781 -22810.7969 1604.2794 10.4802 0.0000 4384.0094 -15532.7572 315.9971 -15514.2307 -15514.5532 316.7771 PRESSURE: 258450 0 0 0 0 0 0 0 0 0 GPRESSURE: 258450 0 0 0 0 0 0 0 0 0 PRESSAVG: 258450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258450 0 0 0 0 0 0 0 0 0 ENERGY: 258450 236.1400 677.1213 294.0508 39.5672 -22712.8840 1617.7591 2.4333 0.0000 4312.8003 -15533.0119 310.8644 -15514.7307 -15514.3726 315.2793 PRESSURE: 258500 0 0 0 0 0 0 0 0 0 GPRESSURE: 258500 0 0 0 0 0 0 0 0 0 PRESSAVG: 258500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258500 0 0 0 0 0 0 0 0 0 TIMING: 258500 CPU: 36713.8, 0.142336/step Wall: 36753.1, 0.142977/step, 9.59138 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 258500 224.1530 712.7912 301.5721 36.9148 -22839.1275 1718.7610 5.1078 0.0000 4308.2337 -15531.5941 310.5352 -15512.4317 -15514.5697 313.3866 PRESSURE: 258550 0 0 0 0 0 0 0 0 0 GPRESSURE: 258550 0 0 0 0 0 0 0 0 0 PRESSAVG: 258550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258550 0 0 0 0 0 0 0 0 0 ENERGY: 258550 218.3793 715.9753 285.5258 38.0572 -22713.4154 1555.0195 3.7433 0.0000 4363.5585 -15533.1565 314.5230 -15514.5827 -15514.4145 314.0329 PRESSURE: 258600 0 0 0 0 0 0 0 0 0 GPRESSURE: 258600 0 0 0 0 0 0 0 0 0 PRESSAVG: 258600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258600 0 0 0 0 0 0 0 0 0 ENERGY: 258600 219.6583 734.7057 290.9886 40.9933 -22702.7563 1533.5516 4.6337 0.0000 4345.9144 -15532.3106 313.2512 -15513.5822 -15514.4390 315.4150 PRESSURE: 258650 0 0 0 0 0 0 0 0 0 GPRESSURE: 258650 0 0 0 0 0 0 0 0 0 PRESSAVG: 258650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258650 0 0 0 0 0 0 0 0 0 ENERGY: 258650 242.7119 717.3747 293.3127 35.3432 -22690.2997 1523.9473 3.8083 0.0000 4341.5199 -15532.2816 312.9345 -15513.7204 -15514.2414 315.2144 PRESSURE: 258700 0 0 0 0 0 0 0 0 0 GPRESSURE: 258700 0 0 0 0 0 0 0 0 0 PRESSAVG: 258700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258700 0 0 0 0 0 0 0 0 0 ENERGY: 258700 221.7477 697.6237 296.6663 33.9847 -22801.9842 1666.3008 7.7081 0.0000 4343.9366 -15534.0162 313.1087 -15515.9448 -15514.4767 314.4846 PRESSURE: 258750 0 0 0 0 0 0 0 0 0 GPRESSURE: 258750 0 0 0 0 0 0 0 0 0 PRESSAVG: 258750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258750 0 0 0 0 0 0 0 0 0 ENERGY: 258750 234.4724 710.0454 284.2124 44.4104 -22714.1381 1557.1000 3.7309 0.0000 4347.4001 -15532.7664 313.3583 -15514.3472 -15514.2559 315.3594 PRESSURE: 258800 0 0 0 0 0 0 0 0 0 GPRESSURE: 258800 0 0 0 0 0 0 0 0 0 PRESSAVG: 258800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258800 0 0 0 0 0 0 0 0 0 ENERGY: 258800 234.2537 697.4703 305.7313 46.1088 -22867.0087 1656.2506 1.7402 0.0000 4391.8945 -15533.5593 316.5655 -15515.2440 -15514.6571 316.5873 PRESSURE: 258850 0 0 0 0 0 0 0 0 0 GPRESSURE: 258850 0 0 0 0 0 0 0 0 0 PRESSAVG: 258850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258850 0 0 0 0 0 0 0 0 0 ENERGY: 258850 267.2625 688.6356 294.6071 44.7916 -22846.5216 1676.6188 3.5774 0.0000 4338.8567 -15532.1720 312.7425 -15513.6167 -15514.6231 313.9675 PRESSURE: 258900 0 0 0 0 0 0 0 0 0 GPRESSURE: 258900 0 0 0 0 0 0 0 0 0 PRESSAVG: 258900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258900 0 0 0 0 0 0 0 0 0 ENERGY: 258900 238.8434 729.4600 284.2453 51.5013 -22692.3195 1469.6027 4.1295 0.0000 4381.2194 -15533.3179 315.7960 -15515.2594 -15514.5453 315.9915 PRESSURE: 258950 0 0 0 0 0 0 0 0 0 GPRESSURE: 258950 0 0 0 0 0 0 0 0 0 PRESSAVG: 258950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258950 0 0 0 0 0 0 0 0 0 ENERGY: 258950 230.9083 715.4301 294.3484 38.6432 -22809.4400 1614.2621 3.2639 0.0000 4380.5102 -15532.0738 315.7449 -15513.2992 -15514.9481 314.1218 PRESSURE: 259000 0 0 0 0 0 0 0 0 0 GPRESSURE: 259000 0 0 0 0 0 0 0 0 0 PRESSAVG: 259000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259000 0 0 0 0 0 0 0 0 0 TIMING: 259000 CPU: 36785, 0.142454/step Wall: 36824.3, 0.142433/step, 9.53512 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 259000 236.8556 712.0898 303.1803 45.3202 -22813.5039 1552.9334 4.0425 0.0000 4425.0325 -15534.0496 318.9540 -15515.5393 -15514.7569 318.0030 PRESSURE: 259050 0 0 0 0 0 0 0 0 0 GPRESSURE: 259050 0 0 0 0 0 0 0 0 0 PRESSAVG: 259050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259050 0 0 0 0 0 0 0 0 0 ENERGY: 259050 226.2347 735.3786 284.8396 39.7761 -22841.0378 1592.8974 9.7046 0.0000 4419.7020 -15532.5049 318.5698 -15513.6485 -15514.5264 315.3908 PRESSURE: 259100 0 0 0 0 0 0 0 0 0 GPRESSURE: 259100 0 0 0 0 0 0 0 0 0 PRESSAVG: 259100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259100 0 0 0 0 0 0 0 0 0 ENERGY: 259100 256.7752 722.0236 295.8762 46.8544 -22875.2158 1638.9354 2.5615 0.0000 4380.5363 -15531.6532 315.7468 -15512.0789 -15514.7924 319.0535 PRESSURE: 259150 0 0 0 0 0 0 0 0 0 GPRESSURE: 259150 0 0 0 0 0 0 0 0 0 PRESSAVG: 259150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259150 0 0 0 0 0 0 0 0 0 ENERGY: 259150 232.0823 744.4159 291.0102 54.4521 -22893.8961 1692.4603 4.0754 0.0000 4343.1434 -15532.2565 313.0515 -15513.0471 -15514.4406 317.5676 PRESSURE: 259200 0 0 0 0 0 0 0 0 0 GPRESSURE: 259200 0 0 0 0 0 0 0 0 0 PRESSAVG: 259200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259200 0 0 0 0 0 0 0 0 0 ENERGY: 259200 240.4292 735.0391 286.8486 42.0963 -22886.4593 1624.7613 6.7182 0.0000 4417.4685 -15533.0982 318.4088 -15513.9724 -15514.6957 315.6242 PRESSURE: 259250 0 0 0 0 0 0 0 0 0 GPRESSURE: 259250 0 0 0 0 0 0 0 0 0 PRESSAVG: 259250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259250 0 0 0 0 0 0 0 0 0 ENERGY: 259250 241.8299 721.6987 297.0016 44.0124 -22738.0865 1534.4538 6.2063 0.0000 4360.5668 -15532.3170 314.3074 -15513.1908 -15514.1686 316.9278 PRESSURE: 259300 0 0 0 0 0 0 0 0 0 GPRESSURE: 259300 0 0 0 0 0 0 0 0 0 PRESSAVG: 259300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259300 0 0 0 0 0 0 0 0 0 ENERGY: 259300 226.0907 721.1643 287.4116 43.4325 -22823.1250 1553.7318 4.4392 0.0000 4452.2501 -15534.6048 320.9159 -15516.1912 -15514.8752 313.5772 PRESSURE: 259350 0 0 0 0 0 0 0 0 0 GPRESSURE: 259350 0 0 0 0 0 0 0 0 0 PRESSAVG: 259350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259350 0 0 0 0 0 0 0 0 0 ENERGY: 259350 241.3534 750.9825 286.9810 42.3036 -22879.8244 1597.8426 5.3511 0.0000 4421.3576 -15533.6527 318.6892 -15514.8708 -15514.5052 314.1190 PRESSURE: 259400 0 0 0 0 0 0 0 0 0 GPRESSURE: 259400 0 0 0 0 0 0 0 0 0 PRESSAVG: 259400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259400 0 0 0 0 0 0 0 0 0 ENERGY: 259400 228.5811 765.3477 276.0419 34.3266 -22933.3061 1670.8967 6.8973 0.0000 4418.8354 -15532.3793 318.5074 -15512.8646 -15515.3239 317.7261 PRESSURE: 259450 0 0 0 0 0 0 0 0 0 GPRESSURE: 259450 0 0 0 0 0 0 0 0 0 PRESSAVG: 259450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259450 0 0 0 0 0 0 0 0 0 ENERGY: 259450 242.2992 711.6251 292.0425 40.2306 -22884.0477 1695.9327 5.1930 0.0000 4364.0048 -15532.7200 314.5552 -15513.6355 -15514.1491 316.0979 PRESSURE: 259500 0 0 0 0 0 0 0 0 0 GPRESSURE: 259500 0 0 0 0 0 0 0 0 0 PRESSAVG: 259500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259500 0 0 0 0 0 0 0 0 0 TIMING: 259500 CPU: 36856.3, 0.142562/step Wall: 36895.5, 0.142543/step, 9.52266 hours remaining, 23780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 259500 243.8815 720.1115 288.4275 36.0376 -22768.4772 1535.2975 3.9533 0.0000 4407.1498 -15533.6184 317.6651 -15514.9322 -15514.0819 316.1127 PRESSURE: 259550 0 0 0 0 0 0 0 0 0 GPRESSURE: 259550 0 0 0 0 0 0 0 0 0 PRESSAVG: 259550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259550 0 0 0 0 0 0 0 0 0 ENERGY: 259550 256.7342 740.3466 292.9628 36.7844 -22891.7311 1629.9654 4.3538 0.0000 4396.6734 -15533.9105 316.9099 -15514.9926 -15514.7992 316.9557 PRESSURE: 259600 0 0 0 0 0 0 0 0 0 GPRESSURE: 259600 0 0 0 0 0 0 0 0 0 PRESSAVG: 259600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259600 0 0 0 0 0 0 0 0 0 ENERGY: 259600 226.2271 746.4180 291.1486 46.4778 -22823.5447 1549.3584 6.7832 0.0000 4423.4307 -15533.7009 318.8386 -15514.7730 -15514.7762 315.2750 PRESSURE: 259650 0 0 0 0 0 0 0 0 0 GPRESSURE: 259650 0 0 0 0 0 0 0 0 0 PRESSAVG: 259650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259650 0 0 0 0 0 0 0 0 0 ENERGY: 259650 248.5097 719.9189 302.4070 40.6910 -22885.6869 1619.9175 2.1127 0.0000 4417.9160 -15534.2141 318.4411 -15515.4406 -15514.4450 318.5317 PRESSURE: 259700 0 0 0 0 0 0 0 0 0 GPRESSURE: 259700 0 0 0 0 0 0 0 0 0 PRESSAVG: 259700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259700 0 0 0 0 0 0 0 0 0 ENERGY: 259700 236.6978 767.2725 293.0274 37.7712 -22785.7958 1562.7816 4.9321 0.0000 4351.0447 -15532.2684 313.6210 -15512.8124 -15514.5644 315.6295 PRESSURE: 259750 0 0 0 0 0 0 0 0 0 GPRESSURE: 259750 0 0 0 0 0 0 0 0 0 PRESSAVG: 259750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259750 0 0 0 0 0 0 0 0 0 ENERGY: 259750 231.9723 745.7724 294.8422 36.7485 -22857.2195 1623.5615 3.0750 0.0000 4387.6079 -15533.6397 316.2565 -15514.8561 -15514.4858 314.8873 PRESSURE: 259800 0 0 0 0 0 0 0 0 0 GPRESSURE: 259800 0 0 0 0 0 0 0 0 0 PRESSAVG: 259800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259800 0 0 0 0 0 0 0 0 0 ENERGY: 259800 227.6026 751.0716 282.6399 36.1398 -22781.1817 1548.8154 3.3143 0.0000 4398.4905 -15533.1076 317.0409 -15514.1596 -15514.3175 316.8491 PRESSURE: 259850 0 0 0 0 0 0 0 0 0 GPRESSURE: 259850 0 0 0 0 0 0 0 0 0 PRESSAVG: 259850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259850 0 0 0 0 0 0 0 0 0 ENERGY: 259850 269.8837 739.0856 297.9401 42.7348 -22733.4230 1524.1695 3.3045 0.0000 4324.3713 -15531.9335 311.6984 -15512.6243 -15514.1774 314.2243 PRESSURE: 259900 0 0 0 0 0 0 0 0 0 GPRESSURE: 259900 0 0 0 0 0 0 0 0 0 PRESSAVG: 259900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259900 0 0 0 0 0 0 0 0 0 ENERGY: 259900 239.8264 713.4261 297.1781 37.0112 -22725.1038 1529.6145 2.5504 0.0000 4370.9049 -15534.5923 315.0525 -15516.2259 -15514.3869 313.9602 PRESSURE: 259950 0 0 0 0 0 0 0 0 0 GPRESSURE: 259950 0 0 0 0 0 0 0 0 0 PRESSAVG: 259950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259950 0 0 0 0 0 0 0 0 0 ENERGY: 259950 235.3856 733.9754 290.9533 35.8387 -22759.8286 1525.0788 2.4110 0.0000 4402.1941 -15533.9917 317.3079 -15515.0648 -15515.0397 315.5156 PRESSURE: 260000 0 0 0 0 0 0 0 0 0 GPRESSURE: 260000 0 0 0 0 0 0 0 0 0 PRESSAVG: 260000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260000 0 0 0 0 0 0 0 0 0 TIMING: 260000 CPU: 36927.5, 0.142348/step Wall: 36966.7, 0.142329/step, 9.48863 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 260000 245.9236 760.0507 299.6725 45.0385 -22894.4466 1648.9263 2.0134 0.0000 4359.0573 -15533.7643 314.1986 -15514.6169 -15514.6235 314.9302 PRESSURE: 260050 0 0 0 0 0 0 0 0 0 GPRESSURE: 260050 0 0 0 0 0 0 0 0 0 PRESSAVG: 260050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260050 0 0 0 0 0 0 0 0 0 ENERGY: 260050 214.7439 734.9122 296.7414 44.0636 -22885.1781 1682.0100 5.6480 0.0000 4373.4457 -15533.6133 315.2357 -15514.6601 -15514.2299 317.4585 PRESSURE: 260100 0 0 0 0 0 0 0 0 0 GPRESSURE: 260100 0 0 0 0 0 0 0 0 0 PRESSAVG: 260100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260100 0 0 0 0 0 0 0 0 0 ENERGY: 260100 234.4209 753.2232 291.1213 49.5710 -22939.0046 1704.5927 3.7442 0.0000 4369.0396 -15533.2917 314.9181 -15513.9845 -15514.6664 317.5488 PRESSURE: 260150 0 0 0 0 0 0 0 0 0 GPRESSURE: 260150 0 0 0 0 0 0 0 0 0 PRESSAVG: 260150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260150 0 0 0 0 0 0 0 0 0 ENERGY: 260150 256.4293 740.5305 300.4676 40.1640 -22907.4418 1684.8019 8.0737 0.0000 4343.1368 -15533.8380 313.0510 -15514.8021 -15514.6756 316.8581 PRESSURE: 260200 0 0 0 0 0 0 0 0 0 GPRESSURE: 260200 0 0 0 0 0 0 0 0 0 PRESSAVG: 260200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260200 0 0 0 0 0 0 0 0 0 ENERGY: 260200 256.4526 710.8071 293.8261 50.3133 -22910.1601 1654.2203 2.1768 0.0000 4407.4101 -15534.9539 317.6838 -15515.9983 -15514.6718 315.4503 PRESSURE: 260250 0 0 0 0 0 0 0 0 0 GPRESSURE: 260250 0 0 0 0 0 0 0 0 0 PRESSAVG: 260250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260250 0 0 0 0 0 0 0 0 0 ENERGY: 260250 249.6974 710.5540 292.9268 52.9264 -22855.3847 1596.0498 4.4834 0.0000 4414.0273 -15534.7197 318.1608 -15515.8543 -15514.6019 316.7235 PRESSURE: 260300 0 0 0 0 0 0 0 0 0 GPRESSURE: 260300 0 0 0 0 0 0 0 0 0 PRESSAVG: 260300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260300 0 0 0 0 0 0 0 0 0 ENERGY: 260300 242.0848 746.6965 297.3074 43.5627 -22773.4043 1609.0559 5.3655 0.0000 4296.7106 -15532.6209 309.7047 -15513.2718 -15514.1994 314.5074 PRESSURE: 260350 0 0 0 0 0 0 0 0 0 GPRESSURE: 260350 0 0 0 0 0 0 0 0 0 PRESSAVG: 260350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260350 0 0 0 0 0 0 0 0 0 ENERGY: 260350 252.3063 706.6382 279.3970 47.0898 -22773.9228 1548.2513 4.7233 0.0000 4401.7241 -15533.7927 317.2740 -15514.6234 -15515.0835 314.4273 PRESSURE: 260400 0 0 0 0 0 0 0 0 0 GPRESSURE: 260400 0 0 0 0 0 0 0 0 0 PRESSAVG: 260400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260400 0 0 0 0 0 0 0 0 0 ENERGY: 260400 248.4351 759.3152 293.0253 44.3702 -22672.5952 1433.6666 3.7060 0.0000 4358.1858 -15531.8911 314.1358 -15512.2802 -15514.2527 316.3728 PRESSURE: 260450 0 0 0 0 0 0 0 0 0 GPRESSURE: 260450 0 0 0 0 0 0 0 0 0 PRESSAVG: 260450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260450 0 0 0 0 0 0 0 0 0 ENERGY: 260450 225.8691 751.7854 312.2728 39.3000 -22927.9653 1611.6107 1.6478 0.0000 4451.0254 -15534.4542 320.8276 -15515.5707 -15514.5786 316.4195 PRESSURE: 260500 0 0 0 0 0 0 0 0 0 GPRESSURE: 260500 0 0 0 0 0 0 0 0 0 PRESSAVG: 260500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260500 0 0 0 0 0 0 0 0 0 TIMING: 260500 CPU: 36998.5, 0.141978/step Wall: 37038, 0.142625/step, 9.48855 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 260500 227.8737 736.1926 307.0849 46.1321 -22875.2772 1681.6550 1.6874 0.0000 4340.3976 -15534.2540 312.8536 -15515.3122 -15514.2634 315.5478 PRESSURE: 260550 0 0 0 0 0 0 0 0 0 GPRESSURE: 260550 0 0 0 0 0 0 0 0 0 PRESSAVG: 260550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260550 0 0 0 0 0 0 0 0 0 ENERGY: 260550 264.4268 725.0993 296.9221 35.1791 -22745.8814 1514.0634 5.1761 0.0000 4372.0924 -15532.9222 315.1381 -15513.8145 -15514.3055 315.3730 PRESSURE: 260600 0 0 0 0 0 0 0 0 0 GPRESSURE: 260600 0 0 0 0 0 0 0 0 0 PRESSAVG: 260600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260600 0 0 0 0 0 0 0 0 0 ENERGY: 260600 245.5648 736.7391 303.3805 50.2899 -22794.4669 1589.7768 3.4662 0.0000 4331.8102 -15533.4394 312.2346 -15514.2560 -15514.8980 316.7005 PRESSURE: 260650 0 0 0 0 0 0 0 0 0 GPRESSURE: 260650 0 0 0 0 0 0 0 0 0 PRESSAVG: 260650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260650 0 0 0 0 0 0 0 0 0 ENERGY: 260650 232.2070 727.7277 297.8023 40.3120 -22847.2311 1580.4876 2.8770 0.0000 4431.1563 -15534.6612 319.3954 -15515.7572 -15514.5760 317.7094 PRESSURE: 260700 0 0 0 0 0 0 0 0 0 GPRESSURE: 260700 0 0 0 0 0 0 0 0 0 PRESSAVG: 260700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260700 0 0 0 0 0 0 0 0 0 ENERGY: 260700 234.7052 762.6988 305.2250 49.0245 -22896.1882 1647.1246 5.6623 0.0000 4359.6105 -15532.1373 314.2385 -15512.5930 -15514.6331 314.8086 PRESSURE: 260750 0 0 0 0 0 0 0 0 0 GPRESSURE: 260750 0 0 0 0 0 0 0 0 0 PRESSAVG: 260750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260750 0 0 0 0 0 0 0 0 0 ENERGY: 260750 251.1084 719.6338 300.0068 42.0159 -22973.9859 1693.9583 9.9901 0.0000 4423.4243 -15533.8482 318.8381 -15514.7082 -15514.7549 313.9624 PRESSURE: 260800 0 0 0 0 0 0 0 0 0 GPRESSURE: 260800 0 0 0 0 0 0 0 0 0 PRESSAVG: 260800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260800 0 0 0 0 0 0 0 0 0 ENERGY: 260800 245.2964 733.7726 304.1961 45.3585 -22944.6862 1689.8066 4.7160 0.0000 4388.8406 -15532.6994 316.3454 -15513.1251 -15514.6811 317.8730 PRESSURE: 260850 0 0 0 0 0 0 0 0 0 GPRESSURE: 260850 0 0 0 0 0 0 0 0 0 PRESSAVG: 260850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260850 0 0 0 0 0 0 0 0 0 ENERGY: 260850 241.6320 774.8287 291.2159 44.3699 -22978.4523 1699.6841 1.9798 0.0000 4390.9456 -15533.7963 316.4971 -15514.2993 -15515.0619 316.2666 PRESSURE: 260900 0 0 0 0 0 0 0 0 0 GPRESSURE: 260900 0 0 0 0 0 0 0 0 0 PRESSAVG: 260900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260900 0 0 0 0 0 0 0 0 0 ENERGY: 260900 255.0248 719.9845 290.3214 42.3874 -22931.9749 1678.1845 4.6322 0.0000 4407.8325 -15533.6076 317.7143 -15514.1404 -15514.7571 319.3333 PRESSURE: 260950 0 0 0 0 0 0 0 0 0 GPRESSURE: 260950 0 0 0 0 0 0 0 0 0 PRESSAVG: 260950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260950 0 0 0 0 0 0 0 0 0 ENERGY: 260950 238.5029 762.5514 301.6851 41.8801 -22785.8015 1604.0392 2.8808 0.0000 4299.9854 -15534.2766 309.9407 -15515.1743 -15514.2241 313.7046 PRESSURE: 261000 0 0 0 0 0 0 0 0 0 GPRESSURE: 261000 0 0 0 0 0 0 0 0 0 PRESSAVG: 261000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261000 0 0 0 0 0 0 0 0 0 TIMING: 261000 CPU: 37069.7, 0.142494/step Wall: 37109.3, 0.142474/step, 9.45869 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 261000 222.6223 720.3454 290.3185 41.1012 -22653.7512 1536.8824 4.2613 0.0000 4304.5605 -15533.6597 310.2705 -15514.4909 -15514.2536 312.1063 PRESSURE: 261050 0 0 0 0 0 0 0 0 0 GPRESSURE: 261050 0 0 0 0 0 0 0 0 0 PRESSAVG: 261050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261050 0 0 0 0 0 0 0 0 0 ENERGY: 261050 233.9195 716.7203 286.1115 43.0937 -22667.4097 1522.8631 1.1144 0.0000 4328.3296 -15535.2576 311.9837 -15516.7184 -15514.2712 309.7565 PRESSURE: 261100 0 0 0 0 0 0 0 0 0 GPRESSURE: 261100 0 0 0 0 0 0 0 0 0 PRESSAVG: 261100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261100 0 0 0 0 0 0 0 0 0 ENERGY: 261100 251.4853 749.1600 304.9330 41.1727 -22803.2295 1585.6886 5.1531 0.0000 4332.8193 -15532.8174 312.3074 -15513.4352 -15514.6847 312.2494 PRESSURE: 261150 0 0 0 0 0 0 0 0 0 GPRESSURE: 261150 0 0 0 0 0 0 0 0 0 PRESSAVG: 261150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261150 0 0 0 0 0 0 0 0 0 ENERGY: 261150 236.2268 745.4148 307.4063 39.0087 -22901.7495 1653.1218 5.8974 0.0000 4381.4642 -15533.2094 315.8137 -15513.7285 -15514.8629 314.5506 PRESSURE: 261200 0 0 0 0 0 0 0 0 0 GPRESSURE: 261200 0 0 0 0 0 0 0 0 0 PRESSAVG: 261200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261200 0 0 0 0 0 0 0 0 0 ENERGY: 261200 247.7056 700.9787 303.8188 41.2768 -22923.5486 1654.9069 5.5051 0.0000 4434.6372 -15534.7194 319.6463 -15515.7043 -15515.1102 318.5183 PRESSURE: 261250 0 0 0 0 0 0 0 0 0 GPRESSURE: 261250 0 0 0 0 0 0 0 0 0 PRESSAVG: 261250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261250 0 0 0 0 0 0 0 0 0 ENERGY: 261250 236.5506 737.4980 308.9123 38.8785 -22843.7256 1653.0332 4.8946 0.0000 4329.9183 -15534.0399 312.0983 -15515.1351 -15514.2643 317.5291 PRESSURE: 261300 0 0 0 0 0 0 0 0 0 GPRESSURE: 261300 0 0 0 0 0 0 0 0 0 PRESSAVG: 261300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261300 0 0 0 0 0 0 0 0 0 ENERGY: 261300 237.1310 714.1404 306.6136 37.2909 -22768.2769 1578.6428 6.2282 0.0000 4353.5881 -15534.6420 313.8044 -15516.1314 -15514.4253 313.9530 PRESSURE: 261350 0 0 0 0 0 0 0 0 0 GPRESSURE: 261350 0 0 0 0 0 0 0 0 0 PRESSAVG: 261350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261350 0 0 0 0 0 0 0 0 0 ENERGY: 261350 236.4562 767.8330 312.9282 52.1034 -22933.1769 1689.6743 2.2266 0.0000 4339.3507 -15532.6045 312.7781 -15513.1631 -15514.8679 313.3310 PRESSURE: 261400 0 0 0 0 0 0 0 0 0 GPRESSURE: 261400 0 0 0 0 0 0 0 0 0 PRESSAVG: 261400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261400 0 0 0 0 0 0 0 0 0 ENERGY: 261400 264.2003 747.2506 298.8162 46.3567 -22941.3758 1714.6374 5.7221 0.0000 4332.0299 -15532.3627 312.2505 -15512.7974 -15514.6548 315.9871 PRESSURE: 261450 0 0 0 0 0 0 0 0 0 GPRESSURE: 261450 0 0 0 0 0 0 0 0 0 PRESSAVG: 261450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261450 0 0 0 0 0 0 0 0 0 ENERGY: 261450 244.1764 710.9990 304.4524 48.8953 -22857.9031 1620.9917 0.9187 0.0000 4393.5283 -15533.9413 316.6832 -15515.0683 -15514.4439 315.2050 PRESSURE: 261500 0 0 0 0 0 0 0 0 0 GPRESSURE: 261500 0 0 0 0 0 0 0 0 0 PRESSAVG: 261500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261500 0 0 0 0 0 0 0 0 0 TIMING: 261500 CPU: 37141, 0.142596/step Wall: 37180.6, 0.142579/step, 9.44583 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 261500 215.9451 718.2555 299.1623 45.9991 -22849.0559 1672.7286 2.4896 0.0000 4359.1503 -15535.3254 314.2053 -15516.9907 -15514.5188 313.0283 PRESSURE: 261550 0 0 0 0 0 0 0 0 0 GPRESSURE: 261550 0 0 0 0 0 0 0 0 0 PRESSAVG: 261550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261550 0 0 0 0 0 0 0 0 0 ENERGY: 261550 239.3974 780.7411 301.4695 40.9885 -22825.0239 1536.8268 3.2601 0.0000 4388.8479 -15533.4925 316.3459 -15514.5307 -15514.7589 314.3875 PRESSURE: 261600 0 0 0 0 0 0 0 0 0 GPRESSURE: 261600 0 0 0 0 0 0 0 0 0 PRESSAVG: 261600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261600 0 0 0 0 0 0 0 0 0 ENERGY: 261600 241.7329 752.4812 281.1556 49.2203 -22816.3086 1608.8097 5.1157 0.0000 4344.3126 -15533.4806 313.1358 -15514.2691 -15514.9235 312.8466 PRESSURE: 261650 0 0 0 0 0 0 0 0 0 GPRESSURE: 261650 0 0 0 0 0 0 0 0 0 PRESSAVG: 261650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261650 0 0 0 0 0 0 0 0 0 ENERGY: 261650 217.4496 749.7398 294.4952 45.6095 -22795.9512 1552.5862 2.1169 0.0000 4399.6333 -15534.3207 317.1233 -15515.5706 -15514.4996 314.6347 PRESSURE: 261700 0 0 0 0 0 0 0 0 0 GPRESSURE: 261700 0 0 0 0 0 0 0 0 0 PRESSAVG: 261700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261700 0 0 0 0 0 0 0 0 0 ENERGY: 261700 259.7266 759.5636 300.6355 34.6350 -22894.4374 1666.1722 2.4675 0.0000 4337.6481 -15533.5890 312.6554 -15514.0800 -15515.0905 314.6670 PRESSURE: 261750 0 0 0 0 0 0 0 0 0 GPRESSURE: 261750 0 0 0 0 0 0 0 0 0 PRESSAVG: 261750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261750 0 0 0 0 0 0 0 0 0 ENERGY: 261750 237.8521 753.6392 323.8275 42.1945 -22769.8814 1585.3402 7.1609 0.0000 4287.2175 -15532.6496 309.0204 -15513.2240 -15514.0134 313.0279 PRESSURE: 261800 0 0 0 0 0 0 0 0 0 GPRESSURE: 261800 0 0 0 0 0 0 0 0 0 PRESSAVG: 261800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261800 0 0 0 0 0 0 0 0 0 ENERGY: 261800 233.0386 736.3457 300.6803 41.5754 -22795.4561 1570.7550 3.0375 0.0000 4375.8168 -15534.2068 315.4066 -15515.2563 -15514.8091 312.5306 PRESSURE: 261850 0 0 0 0 0 0 0 0 0 GPRESSURE: 261850 0 0 0 0 0 0 0 0 0 PRESSAVG: 261850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261850 0 0 0 0 0 0 0 0 0 ENERGY: 261850 222.5858 712.1614 302.4347 48.9378 -22873.9957 1639.7891 4.5514 0.0000 4409.8223 -15533.7132 317.8577 -15514.5985 -15514.5742 313.6863 PRESSURE: 261900 0 0 0 0 0 0 0 0 0 GPRESSURE: 261900 0 0 0 0 0 0 0 0 0 PRESSAVG: 261900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261900 0 0 0 0 0 0 0 0 0 ENERGY: 261900 250.2274 769.2796 297.2296 46.6355 -22980.1416 1720.8822 3.2649 0.0000 4359.0656 -15533.5569 314.1992 -15514.2165 -15514.9780 315.1879 PRESSURE: 261950 0 0 0 0 0 0 0 0 0 GPRESSURE: 261950 0 0 0 0 0 0 0 0 0 PRESSAVG: 261950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261950 0 0 0 0 0 0 0 0 0 ENERGY: 261950 234.3853 753.9562 289.7445 49.1205 -22873.8962 1631.8520 9.2365 0.0000 4371.8581 -15533.7431 315.1213 -15514.7301 -15514.5721 313.5486 PRESSURE: 262000 0 0 0 0 0 0 0 0 0 GPRESSURE: 262000 0 0 0 0 0 0 0 0 0 PRESSAVG: 262000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262000 0 0 0 0 0 0 0 0 0 TIMING: 262000 CPU: 37211.7, 0.141321/step Wall: 37251.2, 0.141301/step, 9.34159 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 262000 230.4056 750.8904 306.4402 53.9615 -22845.6493 1623.5719 3.4019 0.0000 4344.2971 -15532.6809 313.1347 -15513.2362 -15514.6024 313.8328 PRESSURE: 262050 0 0 0 0 0 0 0 0 0 GPRESSURE: 262050 0 0 0 0 0 0 0 0 0 PRESSAVG: 262050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262050 0 0 0 0 0 0 0 0 0 ENERGY: 262050 255.7993 720.2725 302.8405 39.9809 -22791.9933 1593.4149 3.9810 0.0000 4340.0831 -15535.6210 312.8309 -15517.0346 -15514.8129 314.4768 PRESSURE: 262100 0 0 0 0 0 0 0 0 0 GPRESSURE: 262100 0 0 0 0 0 0 0 0 0 PRESSAVG: 262100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262100 0 0 0 0 0 0 0 0 0 ENERGY: 262100 244.8224 707.2191 288.5817 49.0855 -22910.1165 1638.6939 4.9121 0.0000 4440.9556 -15535.8461 320.1018 -15517.3772 -15514.7081 315.1918 PRESSURE: 262150 0 0 0 0 0 0 0 0 0 GPRESSURE: 262150 0 0 0 0 0 0 0 0 0 PRESSAVG: 262150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262150 0 0 0 0 0 0 0 0 0 ENERGY: 262150 229.9231 760.9022 290.6444 40.0114 -22875.7275 1640.8728 6.4901 0.0000 4374.1714 -15532.7120 315.2880 -15513.4503 -15514.0914 316.1219 PRESSURE: 262200 0 0 0 0 0 0 0 0 0 GPRESSURE: 262200 0 0 0 0 0 0 0 0 0 PRESSAVG: 262200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262200 0 0 0 0 0 0 0 0 0 ENERGY: 262200 224.6232 780.4602 326.5210 48.2629 -22950.1353 1707.5131 5.7315 0.0000 4324.9403 -15532.0829 311.7395 -15512.6234 -15514.6348 314.8490 PRESSURE: 262250 0 0 0 0 0 0 0 0 0 GPRESSURE: 262250 0 0 0 0 0 0 0 0 0 PRESSAVG: 262250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262250 0 0 0 0 0 0 0 0 0 ENERGY: 262250 242.8918 723.0219 308.7062 49.0218 -22906.6940 1705.6667 1.9110 0.0000 4340.8953 -15534.5793 312.8895 -15515.9519 -15514.4978 314.9781 PRESSURE: 262300 0 0 0 0 0 0 0 0 0 GPRESSURE: 262300 0 0 0 0 0 0 0 0 0 PRESSAVG: 262300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262300 0 0 0 0 0 0 0 0 0 ENERGY: 262300 248.0949 735.6375 297.2545 47.8359 -22908.4123 1648.0933 3.0053 0.0000 4395.4751 -15533.0159 316.8236 -15513.8128 -15514.7285 317.1013 PRESSURE: 262350 0 0 0 0 0 0 0 0 0 GPRESSURE: 262350 0 0 0 0 0 0 0 0 0 PRESSAVG: 262350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262350 0 0 0 0 0 0 0 0 0 ENERGY: 262350 252.4955 728.4221 309.8358 39.9767 -22825.4011 1587.2327 4.4306 0.0000 4369.6929 -15533.3147 314.9652 -15514.4138 -15514.4192 314.4460 PRESSURE: 262400 0 0 0 0 0 0 0 0 0 GPRESSURE: 262400 0 0 0 0 0 0 0 0 0 PRESSAVG: 262400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262400 0 0 0 0 0 0 0 0 0 ENERGY: 262400 238.4166 749.1139 292.6159 45.0806 -22812.1748 1614.3021 1.9802 0.0000 4337.4124 -15533.2532 312.6384 -15514.4976 -15514.1875 314.3616 PRESSURE: 262450 0 0 0 0 0 0 0 0 0 GPRESSURE: 262450 0 0 0 0 0 0 0 0 0 PRESSAVG: 262450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262450 0 0 0 0 0 0 0 0 0 ENERGY: 262450 222.9513 714.5313 284.6955 49.7841 -22848.0157 1610.7416 1.4322 0.0000 4428.8249 -15535.0548 319.2274 -15516.5328 -15514.6044 316.9124 PRESSURE: 262500 0 0 0 0 0 0 0 0 0 GPRESSURE: 262500 0 0 0 0 0 0 0 0 0 PRESSAVG: 262500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262500 0 0 0 0 0 0 0 0 0 TIMING: 262500 CPU: 37282.7, 0.14216/step Wall: 37322.6, 0.142801/step, 9.4209 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 262500 234.6385 724.8557 281.8931 49.0673 -22820.5735 1560.6288 6.3275 0.0000 4428.9778 -15534.1848 319.2384 -15515.1193 -15515.3271 316.4542 PRESSURE: 262550 0 0 0 0 0 0 0 0 0 GPRESSURE: 262550 0 0 0 0 0 0 0 0 0 PRESSAVG: 262550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262550 0 0 0 0 0 0 0 0 0 ENERGY: 262550 266.2832 720.3193 299.5286 46.6669 -22907.7352 1607.6873 4.7953 0.0000 4428.0453 -15534.4092 319.1712 -15515.2726 -15515.0745 315.7652 PRESSURE: 262600 0 0 0 0 0 0 0 0 0 GPRESSURE: 262600 0 0 0 0 0 0 0 0 0 PRESSAVG: 262600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262600 0 0 0 0 0 0 0 0 0 ENERGY: 262600 257.3853 764.0763 283.9317 40.4054 -22995.5657 1702.5768 1.2387 0.0000 4411.5680 -15534.3836 317.9835 -15514.9951 -15514.9074 317.9701 PRESSURE: 262650 0 0 0 0 0 0 0 0 0 GPRESSURE: 262650 0 0 0 0 0 0 0 0 0 PRESSAVG: 262650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262650 0 0 0 0 0 0 0 0 0 ENERGY: 262650 259.9539 766.3605 288.9643 47.4794 -22906.2780 1589.5552 1.3096 0.0000 4419.6623 -15532.9929 318.5670 -15513.3941 -15514.6857 317.6086 PRESSURE: 262700 0 0 0 0 0 0 0 0 0 GPRESSURE: 262700 0 0 0 0 0 0 0 0 0 PRESSAVG: 262700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262700 0 0 0 0 0 0 0 0 0 ENERGY: 262700 247.8131 729.0225 302.9892 40.0738 -22965.6437 1664.1969 2.7665 0.0000 4444.1924 -15534.5892 320.3351 -15515.5686 -15514.6720 316.8686 PRESSURE: 262750 0 0 0 0 0 0 0 0 0 GPRESSURE: 262750 0 0 0 0 0 0 0 0 0 PRESSAVG: 262750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262750 0 0 0 0 0 0 0 0 0 ENERGY: 262750 265.9953 720.6243 294.4369 38.7374 -22857.3358 1587.0917 2.2090 0.0000 4413.0031 -15535.2382 318.0870 -15516.3470 -15515.3309 317.7867 PRESSURE: 262800 0 0 0 0 0 0 0 0 0 GPRESSURE: 262800 0 0 0 0 0 0 0 0 0 PRESSAVG: 262800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262800 0 0 0 0 0 0 0 0 0 ENERGY: 262800 253.4069 755.5632 314.1927 40.1563 -22827.4436 1602.5537 1.7561 0.0000 4325.7938 -15534.0209 311.8010 -15515.0284 -15514.5513 315.3349 PRESSURE: 262850 0 0 0 0 0 0 0 0 0 GPRESSURE: 262850 0 0 0 0 0 0 0 0 0 PRESSAVG: 262850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262850 0 0 0 0 0 0 0 0 0 ENERGY: 262850 257.2419 748.8498 321.1427 44.2037 -22943.7921 1654.2342 2.0260 0.0000 4381.8517 -15534.2420 315.8416 -15515.3446 -15514.3324 316.2527 PRESSURE: 262900 0 0 0 0 0 0 0 0 0 GPRESSURE: 262900 0 0 0 0 0 0 0 0 0 PRESSAVG: 262900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262900 0 0 0 0 0 0 0 0 0 ENERGY: 262900 242.1311 756.7158 307.6201 43.0746 -22919.7921 1673.8279 3.5569 0.0000 4358.9850 -15533.8808 314.1934 -15514.9615 -15514.2398 315.5423 PRESSURE: 262950 0 0 0 0 0 0 0 0 0 GPRESSURE: 262950 0 0 0 0 0 0 0 0 0 PRESSAVG: 262950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262950 0 0 0 0 0 0 0 0 0 ENERGY: 262950 249.2532 758.6044 296.1273 40.4872 -22940.5573 1646.1051 5.9311 0.0000 4411.1855 -15532.8634 317.9560 -15513.5499 -15514.6462 317.6033 PRESSURE: 263000 0 0 0 0 0 0 0 0 0 GPRESSURE: 263000 0 0 0 0 0 0 0 0 0 PRESSAVG: 263000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263000 0 0 0 0 0 0 0 0 0 TIMING: 263000 CPU: 37353.8, 0.14211/step Wall: 37393.6, 0.142092/step, 9.35437 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 263000 259.2597 775.8110 301.7759 37.3028 -22883.4654 1649.0415 3.7347 0.0000 4323.7116 -15532.8283 311.6509 -15513.5000 -15514.7648 315.7511 PRESSURE: 263050 0 0 0 0 0 0 0 0 0 GPRESSURE: 263050 0 0 0 0 0 0 0 0 0 PRESSAVG: 263050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263050 0 0 0 0 0 0 0 0 0 ENERGY: 263050 220.0269 773.5852 291.9221 42.6322 -22817.5523 1538.5684 0.9333 0.0000 4415.7283 -15534.1559 318.2834 -15515.2649 -15514.6020 314.9415 PRESSURE: 263100 0 0 0 0 0 0 0 0 0 GPRESSURE: 263100 0 0 0 0 0 0 0 0 0 PRESSAVG: 263100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263100 0 0 0 0 0 0 0 0 0 ENERGY: 263100 234.6631 752.3794 302.2790 45.9530 -22675.3834 1450.2337 4.0289 0.0000 4352.0148 -15533.8315 313.6910 -15514.7487 -15515.0327 315.0244 PRESSURE: 263150 0 0 0 0 0 0 0 0 0 GPRESSURE: 263150 0 0 0 0 0 0 0 0 0 PRESSAVG: 263150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263150 0 0 0 0 0 0 0 0 0 ENERGY: 263150 253.6457 715.5580 294.7325 46.9421 -22748.0625 1598.2301 2.9995 0.0000 4302.7819 -15533.1727 310.1423 -15513.9545 -15514.5830 313.2895 PRESSURE: 263200 0 0 0 0 0 0 0 0 0 GPRESSURE: 263200 0 0 0 0 0 0 0 0 0 PRESSAVG: 263200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263200 0 0 0 0 0 0 0 0 0 ENERGY: 263200 222.1244 736.6570 305.8565 40.8462 -22710.2269 1497.6655 4.5171 0.0000 4367.5504 -15535.0097 314.8108 -15516.2460 -15514.9028 313.7871 PRESSURE: 263250 0 0 0 0 0 0 0 0 0 GPRESSURE: 263250 0 0 0 0 0 0 0 0 0 PRESSAVG: 263250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263250 0 0 0 0 0 0 0 0 0 ENERGY: 263250 241.0687 740.1650 292.0974 42.2675 -22906.8485 1643.9040 4.4058 0.0000 4408.4383 -15534.5017 317.7579 -15515.4391 -15514.9839 313.6549 PRESSURE: 263300 0 0 0 0 0 0 0 0 0 GPRESSURE: 263300 0 0 0 0 0 0 0 0 0 PRESSAVG: 263300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263300 0 0 0 0 0 0 0 0 0 ENERGY: 263300 265.8256 731.2395 292.8278 36.3244 -22980.9161 1719.2233 2.1135 0.0000 4399.2453 -15534.1166 317.0953 -15515.1866 -15514.6931 317.9386 PRESSURE: 263350 0 0 0 0 0 0 0 0 0 GPRESSURE: 263350 0 0 0 0 0 0 0 0 0 PRESSAVG: 263350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263350 0 0 0 0 0 0 0 0 0 ENERGY: 263350 220.0807 717.6212 293.7011 38.0406 -22969.0343 1745.7510 3.0397 0.0000 4415.9050 -15534.8949 318.2961 -15515.8314 -15515.3005 318.1224 PRESSURE: 263400 0 0 0 0 0 0 0 0 0 GPRESSURE: 263400 0 0 0 0 0 0 0 0 0 PRESSAVG: 263400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263400 0 0 0 0 0 0 0 0 0 ENERGY: 263400 262.2656 714.3383 289.7783 39.1738 -22765.1673 1581.9962 2.4740 0.0000 4340.9856 -15534.1554 312.8960 -15515.0610 -15514.8686 314.7180 PRESSURE: 263450 0 0 0 0 0 0 0 0 0 GPRESSURE: 263450 0 0 0 0 0 0 0 0 0 PRESSAVG: 263450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263450 0 0 0 0 0 0 0 0 0 ENERGY: 263450 251.8381 762.7254 308.4482 39.6870 -22738.6951 1498.9164 3.2896 0.0000 4340.9192 -15532.8712 312.8912 -15513.5598 -15514.7678 311.4721 PRESSURE: 263500 0 0 0 0 0 0 0 0 0 GPRESSURE: 263500 0 0 0 0 0 0 0 0 0 PRESSAVG: 263500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263500 0 0 0 0 0 0 0 0 0 TIMING: 263500 CPU: 37424.8, 0.141916/step Wall: 37464.6, 0.141897/step, 9.32181 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 263500 241.8984 747.0479 303.5355 43.6365 -22859.7877 1632.1720 5.2940 0.0000 4353.7520 -15532.4513 313.8162 -15512.9944 -15514.8168 312.6378 PRESSURE: 263550 0 0 0 0 0 0 0 0 0 GPRESSURE: 263550 0 0 0 0 0 0 0 0 0 PRESSAVG: 263550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263550 0 0 0 0 0 0 0 0 0 ENERGY: 263550 254.8917 734.1552 295.5928 43.5707 -22908.2855 1591.3579 5.8155 0.0000 4449.0710 -15533.8307 320.6867 -15514.7439 -15514.7738 316.5733 PRESSURE: 263600 0 0 0 0 0 0 0 0 0 GPRESSURE: 263600 0 0 0 0 0 0 0 0 0 PRESSAVG: 263600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263600 0 0 0 0 0 0 0 0 0 ENERGY: 263600 269.8054 680.6113 295.0670 47.1703 -22806.0124 1621.8579 5.3187 0.0000 4352.9153 -15533.2665 313.7559 -15514.0703 -15514.4304 314.7303 PRESSURE: 263650 0 0 0 0 0 0 0 0 0 GPRESSURE: 263650 0 0 0 0 0 0 0 0 0 PRESSAVG: 263650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263650 0 0 0 0 0 0 0 0 0 ENERGY: 263650 245.9171 701.1861 297.8875 38.4318 -22825.5727 1605.2284 3.9255 0.0000 4398.6639 -15534.3324 317.0534 -15515.3033 -15515.2198 315.3226 PRESSURE: 263700 0 0 0 0 0 0 0 0 0 GPRESSURE: 263700 0 0 0 0 0 0 0 0 0 PRESSAVG: 263700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263700 0 0 0 0 0 0 0 0 0 ENERGY: 263700 219.8916 727.1471 299.7033 44.6041 -22881.6999 1627.3195 6.0928 0.0000 4422.6305 -15534.3110 318.7809 -15515.6310 -15515.1222 315.1351 PRESSURE: 263750 0 0 0 0 0 0 0 0 0 GPRESSURE: 263750 0 0 0 0 0 0 0 0 0 PRESSAVG: 263750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263750 0 0 0 0 0 0 0 0 0 ENERGY: 263750 256.1289 767.4303 291.6440 46.3458 -22977.3642 1695.6205 2.4556 0.0000 4383.7312 -15534.0081 315.9771 -15515.1474 -15515.3027 315.9323 PRESSURE: 263800 0 0 0 0 0 0 0 0 0 GPRESSURE: 263800 0 0 0 0 0 0 0 0 0 PRESSAVG: 263800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263800 0 0 0 0 0 0 0 0 0 ENERGY: 263800 234.6958 695.0647 312.4628 44.9698 -22804.2650 1582.7728 7.2388 0.0000 4392.1185 -15534.9418 316.5816 -15516.6417 -15514.8749 316.4707 PRESSURE: 263850 0 0 0 0 0 0 0 0 0 GPRESSURE: 263850 0 0 0 0 0 0 0 0 0 PRESSAVG: 263850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263850 0 0 0 0 0 0 0 0 0 ENERGY: 263850 265.5153 711.9194 296.5851 47.9719 -22830.4973 1627.6638 7.1105 0.0000 4341.7763 -15531.9548 312.9530 -15512.4787 -15514.6526 314.3907 PRESSURE: 263900 0 0 0 0 0 0 0 0 0 GPRESSURE: 263900 0 0 0 0 0 0 0 0 0 PRESSAVG: 263900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263900 0 0 0 0 0 0 0 0 0 ENERGY: 263900 220.5212 724.6488 313.5411 46.7275 -22910.4639 1642.7989 5.0713 0.0000 4421.9206 -15535.2346 318.7297 -15516.6065 -15515.1609 316.1151 PRESSURE: 263950 0 0 0 0 0 0 0 0 0 GPRESSURE: 263950 0 0 0 0 0 0 0 0 0 PRESSAVG: 263950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263950 0 0 0 0 0 0 0 0 0 ENERGY: 263950 219.8709 706.0178 302.4001 38.7326 -22961.1097 1764.8995 2.3343 0.0000 4392.7193 -15534.1352 316.6249 -15515.2410 -15514.5816 316.7477 PRESSURE: 264000 0 0 0 0 0 0 0 0 0 GPRESSURE: 264000 0 0 0 0 0 0 0 0 0 PRESSAVG: 264000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264000 0 0 0 0 0 0 0 0 0 TIMING: 264000 CPU: 37495.8, 0.142082/step Wall: 37535.6, 0.142062/step, 9.31297 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 264000 242.6949 717.3867 300.8178 45.4247 -22738.8756 1515.8534 4.1092 0.0000 4379.3659 -15533.2230 315.6624 -15514.0232 -15514.8068 317.1325 PRESSURE: 264050 0 0 0 0 0 0 0 0 0 GPRESSURE: 264050 0 0 0 0 0 0 0 0 0 PRESSAVG: 264050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264050 0 0 0 0 0 0 0 0 0 ENERGY: 264050 235.8735 759.9769 298.9923 42.8272 -22880.3665 1638.0823 6.4576 0.0000 4363.5264 -15534.6303 314.5207 -15515.9455 -15515.1547 314.3352 PRESSURE: 264100 0 0 0 0 0 0 0 0 0 GPRESSURE: 264100 0 0 0 0 0 0 0 0 0 PRESSAVG: 264100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264100 0 0 0 0 0 0 0 0 0 ENERGY: 264100 217.3314 712.3349 310.6185 45.2921 -22826.8538 1675.0454 3.8149 0.0000 4328.6276 -15533.7889 312.0052 -15515.1868 -15514.4870 313.0100 PRESSURE: 264150 0 0 0 0 0 0 0 0 0 GPRESSURE: 264150 0 0 0 0 0 0 0 0 0 PRESSAVG: 264150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264150 0 0 0 0 0 0 0 0 0 ENERGY: 264150 232.9542 746.5622 313.0170 46.1405 -22874.6372 1642.9104 3.3745 0.0000 4356.5361 -15533.1422 314.0169 -15514.3273 -15514.7722 313.5196 PRESSURE: 264200 0 0 0 0 0 0 0 0 0 GPRESSURE: 264200 0 0 0 0 0 0 0 0 0 PRESSAVG: 264200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264200 0 0 0 0 0 0 0 0 0 ENERGY: 264200 242.2961 751.1364 289.8697 45.8647 -22899.2363 1719.0262 4.2973 0.0000 4313.4563 -15533.2895 310.9117 -15514.5504 -15514.5230 314.4827 PRESSURE: 264250 0 0 0 0 0 0 0 0 0 GPRESSURE: 264250 0 0 0 0 0 0 0 0 0 PRESSAVG: 264250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264250 0 0 0 0 0 0 0 0 0 ENERGY: 264250 236.4067 700.3664 296.5619 40.0361 -22751.0664 1521.4751 4.4151 0.0000 4417.0869 -15534.7183 318.3813 -15516.5343 -15515.3396 314.8678 PRESSURE: 264300 0 0 0 0 0 0 0 0 0 GPRESSURE: 264300 0 0 0 0 0 0 0 0 0 PRESSAVG: 264300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264300 0 0 0 0 0 0 0 0 0 ENERGY: 264300 219.4338 719.3829 313.1151 44.3502 -22723.8638 1538.6835 3.5986 0.0000 4352.8212 -15532.4784 313.7491 -15513.6076 -15514.8545 315.1138 PRESSURE: 264350 0 0 0 0 0 0 0 0 0 GPRESSURE: 264350 0 0 0 0 0 0 0 0 0 PRESSAVG: 264350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264350 0 0 0 0 0 0 0 0 0 ENERGY: 264350 243.0242 746.8650 297.1188 39.8292 -22915.0429 1624.7505 2.3849 0.0000 4426.8318 -15534.2386 319.0837 -15515.8885 -15514.6932 317.4768 PRESSURE: 264400 0 0 0 0 0 0 0 0 0 GPRESSURE: 264400 0 0 0 0 0 0 0 0 0 PRESSAVG: 264400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264400 0 0 0 0 0 0 0 0 0 ENERGY: 264400 225.2580 705.1123 294.2149 55.1534 -22952.0590 1735.4059 2.7843 0.0000 4401.0342 -15533.0960 317.2243 -15514.5227 -15514.5202 315.7952 PRESSURE: 264450 0 0 0 0 0 0 0 0 0 GPRESSURE: 264450 0 0 0 0 0 0 0 0 0 PRESSAVG: 264450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264450 0 0 0 0 0 0 0 0 0 ENERGY: 264450 225.0478 707.9765 318.7886 45.3972 -22762.3699 1581.1211 7.5275 0.0000 4342.3837 -15534.1275 312.9968 -15515.9715 -15515.0276 314.8257 PRESSURE: 264500 0 0 0 0 0 0 0 0 0 GPRESSURE: 264500 0 0 0 0 0 0 0 0 0 PRESSAVG: 264500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264500 0 0 0 0 0 0 0 0 0 TIMING: 264500 CPU: 37567.2, 0.142712/step Wall: 37607.3, 0.143371/step, 9.37886 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 264500 213.4804 747.4401 310.2107 42.0186 -22781.9401 1582.7375 1.3738 0.0000 4352.0811 -15532.5980 313.6957 -15513.8427 -15515.0069 312.9551 PRESSURE: 264550 0 0 0 0 0 0 0 0 0 GPRESSURE: 264550 0 0 0 0 0 0 0 0 0 PRESSAVG: 264550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264550 0 0 0 0 0 0 0 0 0 ENERGY: 264550 250.7365 727.9242 305.4271 38.2844 -22751.1414 1551.3756 1.1872 0.0000 4344.0671 -15532.1393 313.1181 -15513.5424 -15514.6720 313.5555 PRESSURE: 264600 0 0 0 0 0 0 0 0 0 GPRESSURE: 264600 0 0 0 0 0 0 0 0 0 PRESSAVG: 264600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264600 0 0 0 0 0 0 0 0 0 ENERGY: 264600 241.2608 734.7389 311.5584 52.5652 -22778.1409 1580.7187 3.6283 0.0000 4320.0802 -15533.5904 311.3891 -15515.2761 -15515.3332 314.3114 PRESSURE: 264650 0 0 0 0 0 0 0 0 0 GPRESSURE: 264650 0 0 0 0 0 0 0 0 0 PRESSAVG: 264650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264650 0 0 0 0 0 0 0 0 0 ENERGY: 264650 245.9605 720.5837 324.6140 41.5125 -22851.0590 1593.5429 6.8154 0.0000 4383.9091 -15534.1209 315.9899 -15515.9237 -15515.1150 316.0213 PRESSURE: 264700 0 0 0 0 0 0 0 0 0 GPRESSURE: 264700 0 0 0 0 0 0 0 0 0 PRESSAVG: 264700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264700 0 0 0 0 0 0 0 0 0 ENERGY: 264700 237.1901 729.7638 302.8695 46.1559 -22664.2428 1511.3254 1.9339 0.0000 4302.6666 -15532.3376 310.1340 -15513.5294 -15514.7548 314.0684 PRESSURE: 264750 0 0 0 0 0 0 0 0 0 GPRESSURE: 264750 0 0 0 0 0 0 0 0 0 PRESSAVG: 264750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264750 0 0 0 0 0 0 0 0 0 ENERGY: 264750 245.3197 721.6525 306.5360 33.5198 -22682.2274 1540.2589 2.0401 0.0000 4299.7303 -15533.1701 309.9223 -15514.4332 -15514.9075 311.8598 PRESSURE: 264800 0 0 0 0 0 0 0 0 0 GPRESSURE: 264800 0 0 0 0 0 0 0 0 0 PRESSAVG: 264800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264800 0 0 0 0 0 0 0 0 0 ENERGY: 264800 236.4226 732.7041 308.0909 38.5856 -22906.8266 1607.0950 1.3565 0.0000 4447.9296 -15534.6423 320.6045 -15516.3268 -15514.9644 315.2035 PRESSURE: 264850 0 0 0 0 0 0 0 0 0 GPRESSURE: 264850 0 0 0 0 0 0 0 0 0 PRESSAVG: 264850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264850 0 0 0 0 0 0 0 0 0 ENERGY: 264850 249.4611 686.9850 308.9773 44.7193 -22759.5771 1601.0825 1.3486 0.0000 4333.3943 -15533.6090 312.3488 -15515.0721 -15514.7792 314.0181 PRESSURE: 264900 0 0 0 0 0 0 0 0 0 GPRESSURE: 264900 0 0 0 0 0 0 0 0 0 PRESSAVG: 264900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264900 0 0 0 0 0 0 0 0 0 ENERGY: 264900 234.7047 730.7728 299.2873 40.2119 -22858.0439 1625.5785 3.3462 0.0000 4390.5035 -15533.6391 316.4652 -15515.2390 -15514.6063 315.8421 PRESSURE: 264950 0 0 0 0 0 0 0 0 0 GPRESSURE: 264950 0 0 0 0 0 0 0 0 0 PRESSAVG: 264950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264950 0 0 0 0 0 0 0 0 0 ENERGY: 264950 231.4519 706.4496 306.9910 43.7436 -22883.7711 1647.4781 5.1225 0.0000 4408.5492 -15533.9852 317.7659 -15515.5135 -15515.1394 315.0986 PRESSURE: 265000 0 0 0 0 0 0 0 0 0 GPRESSURE: 265000 0 0 0 0 0 0 0 0 0 PRESSAVG: 265000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265000 0 0 0 0 0 0 0 0 0 TIMING: 265000 CPU: 37638.5, 0.142782/step Wall: 37678.7, 0.142761/step, 9.31915 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 265000 228.0271 730.7740 317.6288 37.9148 -22666.6201 1468.3156 3.3330 0.0000 4348.0219 -15532.6050 313.4032 -15514.0967 -15514.2108 316.4568 PRESSURE: 265050 0 0 0 0 0 0 0 0 0 GPRESSURE: 265050 0 0 0 0 0 0 0 0 0 PRESSAVG: 265050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265050 0 0 0 0 0 0 0 0 0 ENERGY: 265050 219.7496 731.7443 308.9754 38.3519 -22693.9937 1529.0400 3.3536 0.0000 4329.7714 -15533.0075 312.0877 -15514.3305 -15514.8427 313.2430 PRESSURE: 265100 0 0 0 0 0 0 0 0 0 GPRESSURE: 265100 0 0 0 0 0 0 0 0 0 PRESSAVG: 265100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265100 0 0 0 0 0 0 0 0 0 ENERGY: 265100 233.0966 722.4284 305.8652 39.8402 -22809.2580 1589.9844 3.6442 0.0000 4381.5445 -15532.8544 315.8195 -15514.2906 -15514.4366 315.8669 PRESSURE: 265150 0 0 0 0 0 0 0 0 0 GPRESSURE: 265150 0 0 0 0 0 0 0 0 0 PRESSAVG: 265150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265150 0 0 0 0 0 0 0 0 0 ENERGY: 265150 257.8815 733.4252 312.2986 41.2440 -22803.5328 1562.0443 3.1472 0.0000 4360.4799 -15533.0122 314.3011 -15514.2937 -15514.9972 315.3688 PRESSURE: 265200 0 0 0 0 0 0 0 0 0 GPRESSURE: 265200 0 0 0 0 0 0 0 0 0 PRESSAVG: 265200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265200 0 0 0 0 0 0 0 0 0 ENERGY: 265200 231.5068 710.3662 329.1263 48.9550 -22889.4715 1649.1660 4.0831 0.0000 4382.0534 -15534.2148 315.8561 -15515.6746 -15515.0880 316.1378 PRESSURE: 265250 0 0 0 0 0 0 0 0 0 GPRESSURE: 265250 0 0 0 0 0 0 0 0 0 PRESSAVG: 265250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265250 0 0 0 0 0 0 0 0 0 ENERGY: 265250 254.1781 708.5585 322.7324 39.0508 -22806.8086 1586.0621 2.0001 0.0000 4360.7295 -15533.4971 314.3191 -15514.7546 -15514.5168 316.6629 PRESSURE: 265300 0 0 0 0 0 0 0 0 0 GPRESSURE: 265300 0 0 0 0 0 0 0 0 0 PRESSAVG: 265300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265300 0 0 0 0 0 0 0 0 0 ENERGY: 265300 242.9732 716.5359 306.8338 40.6992 -22846.7627 1670.9141 1.4425 0.0000 4334.4905 -15532.8735 312.4278 -15513.9147 -15514.6203 315.6902 PRESSURE: 265350 0 0 0 0 0 0 0 0 0 GPRESSURE: 265350 0 0 0 0 0 0 0 0 0 PRESSAVG: 265350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265350 0 0 0 0 0 0 0 0 0 ENERGY: 265350 256.6664 731.1193 300.3640 40.4217 -22799.4290 1614.9967 4.0780 0.0000 4319.3227 -15532.4602 311.3345 -15513.2804 -15514.5304 314.8253 PRESSURE: 265400 0 0 0 0 0 0 0 0 0 GPRESSURE: 265400 0 0 0 0 0 0 0 0 0 PRESSAVG: 265400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265400 0 0 0 0 0 0 0 0 0 ENERGY: 265400 236.2516 732.5527 293.7597 45.6228 -22856.1499 1628.1405 2.4200 0.0000 4383.4815 -15533.9211 315.9591 -15514.9260 -15514.9655 315.3369 PRESSURE: 265450 0 0 0 0 0 0 0 0 0 GPRESSURE: 265450 0 0 0 0 0 0 0 0 0 PRESSAVG: 265450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265450 0 0 0 0 0 0 0 0 0 ENERGY: 265450 230.1592 734.2687 297.9257 38.1368 -22841.4678 1644.3292 4.2305 0.0000 4359.2134 -15533.2044 314.2098 -15514.2126 -15514.4708 314.7258 PRESSURE: 265500 0 0 0 0 0 0 0 0 0 GPRESSURE: 265500 0 0 0 0 0 0 0 0 0 PRESSAVG: 265500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265500 0 0 0 0 0 0 0 0 0 TIMING: 265500 CPU: 37709.8, 0.142548/step Wall: 37750, 0.14253/step, 9.28425 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 265500 234.6221 766.4901 299.9010 46.2642 -22933.3716 1600.2841 6.2269 0.0000 4445.8951 -15533.6881 320.4578 -15514.8414 -15514.6818 316.2338 PRESSURE: 265550 0 0 0 0 0 0 0 0 0 GPRESSURE: 265550 0 0 0 0 0 0 0 0 0 PRESSAVG: 265550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265550 0 0 0 0 0 0 0 0 0 ENERGY: 265550 230.8511 767.5063 311.6323 48.5412 -22864.7947 1597.0135 3.8960 0.0000 4371.4267 -15533.9276 315.0902 -15515.1499 -15514.9180 317.3836 PRESSURE: 265600 0 0 0 0 0 0 0 0 0 GPRESSURE: 265600 0 0 0 0 0 0 0 0 0 PRESSAVG: 265600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265600 0 0 0 0 0 0 0 0 0 ENERGY: 265600 250.8092 736.1420 309.4663 39.7041 -22886.6355 1657.4973 2.5488 0.0000 4355.7819 -15534.6858 313.9625 -15516.1062 -15515.0144 314.3384 PRESSURE: 265650 0 0 0 0 0 0 0 0 0 GPRESSURE: 265650 0 0 0 0 0 0 0 0 0 PRESSAVG: 265650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265650 0 0 0 0 0 0 0 0 0 ENERGY: 265650 234.2010 718.6184 309.6459 39.0673 -22848.8364 1685.5159 3.0991 0.0000 4326.4477 -15532.2411 311.8481 -15512.9146 -15514.4219 315.9636 PRESSURE: 265700 0 0 0 0 0 0 0 0 0 GPRESSURE: 265700 0 0 0 0 0 0 0 0 0 PRESSAVG: 265700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265700 0 0 0 0 0 0 0 0 0 ENERGY: 265700 232.5491 773.0335 309.2938 38.5745 -22865.5163 1647.8413 2.6119 0.0000 4328.0731 -15533.5391 311.9653 -15514.5538 -15514.3281 312.8345 PRESSURE: 265750 0 0 0 0 0 0 0 0 0 GPRESSURE: 265750 0 0 0 0 0 0 0 0 0 PRESSAVG: 265750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265750 0 0 0 0 0 0 0 0 0 ENERGY: 265750 232.7981 728.8069 304.3738 32.5591 -22674.2867 1489.6257 4.2193 0.0000 4348.0140 -15533.8898 313.4026 -15515.1087 -15514.5284 312.3320 PRESSURE: 265800 0 0 0 0 0 0 0 0 0 GPRESSURE: 265800 0 0 0 0 0 0 0 0 0 PRESSAVG: 265800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265800 0 0 0 0 0 0 0 0 0 ENERGY: 265800 259.8795 738.5292 294.0699 31.9093 -22797.3927 1593.4961 0.8081 0.0000 4345.2568 -15533.4438 313.2038 -15514.4299 -15514.6179 312.9148 PRESSURE: 265850 0 0 0 0 0 0 0 0 0 GPRESSURE: 265850 0 0 0 0 0 0 0 0 0 PRESSAVG: 265850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265850 0 0 0 0 0 0 0 0 0 ENERGY: 265850 245.4428 725.4466 313.7109 46.4740 -22869.3023 1632.7356 4.4578 0.0000 4367.3448 -15533.6897 314.7959 -15514.7889 -15514.6515 314.8601 PRESSURE: 265900 0 0 0 0 0 0 0 0 0 GPRESSURE: 265900 0 0 0 0 0 0 0 0 0 PRESSAVG: 265900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265900 0 0 0 0 0 0 0 0 0 ENERGY: 265900 266.4482 695.8040 328.3286 41.3017 -22776.6585 1599.9103 5.8735 0.0000 4305.7459 -15533.2462 310.3559 -15514.2654 -15514.8327 311.7543 PRESSURE: 265950 0 0 0 0 0 0 0 0 0 GPRESSURE: 265950 0 0 0 0 0 0 0 0 0 PRESSAVG: 265950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265950 0 0 0 0 0 0 0 0 0 ENERGY: 265950 221.5029 754.6406 304.9173 42.6683 -22773.6904 1538.2998 4.0500 0.0000 4373.8933 -15533.7181 315.2680 -15515.1557 -15514.4456 312.6327 PRESSURE: 266000 0 0 0 0 0 0 0 0 0 GPRESSURE: 266000 0 0 0 0 0 0 0 0 0 PRESSAVG: 266000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266000 0 0 0 0 0 0 0 0 0 TIMING: 266000 CPU: 37780.8, 0.14203/step Wall: 37821, 0.142011/step, 9.23074 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 266000 253.9777 701.6995 312.2485 33.0210 -22826.1102 1581.1668 5.4508 0.0000 4404.6393 -15533.9066 317.4841 -15515.5885 -15514.5076 314.4187 PRESSURE: 266050 0 0 0 0 0 0 0 0 0 GPRESSURE: 266050 0 0 0 0 0 0 0 0 0 PRESSAVG: 266050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266050 0 0 0 0 0 0 0 0 0 ENERGY: 266050 227.8931 695.0389 324.7218 43.4177 -22836.2283 1598.4582 3.8420 0.0000 4408.7822 -15534.0745 317.7827 -15515.8600 -15514.4265 316.2528 PRESSURE: 266100 0 0 0 0 0 0 0 0 0 GPRESSURE: 266100 0 0 0 0 0 0 0 0 0 PRESSAVG: 266100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266100 0 0 0 0 0 0 0 0 0 ENERGY: 266100 248.2283 720.3698 317.9747 41.3868 -22796.3101 1592.6045 4.4238 0.0000 4338.5627 -15532.7595 312.7213 -15514.0588 -15514.4359 314.6633 PRESSURE: 266150 0 0 0 0 0 0 0 0 0 GPRESSURE: 266150 0 0 0 0 0 0 0 0 0 PRESSAVG: 266150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266150 0 0 0 0 0 0 0 0 0 ENERGY: 266150 245.4861 728.2084 300.7860 41.3212 -22879.5790 1703.0527 6.1309 0.0000 4321.5002 -15533.0934 311.4915 -15514.4866 -15514.3592 314.9733 PRESSURE: 266200 0 0 0 0 0 0 0 0 0 GPRESSURE: 266200 0 0 0 0 0 0 0 0 0 PRESSAVG: 266200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266200 0 0 0 0 0 0 0 0 0 ENERGY: 266200 245.0645 717.2422 309.4214 34.1065 -22773.3451 1587.7059 5.5620 0.0000 4342.4946 -15531.7479 313.0048 -15512.8353 -15514.5709 313.5162 PRESSURE: 266250 0 0 0 0 0 0 0 0 0 GPRESSURE: 266250 0 0 0 0 0 0 0 0 0 PRESSAVG: 266250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266250 0 0 0 0 0 0 0 0 0 ENERGY: 266250 230.8242 703.0885 316.9114 41.0022 -22825.9250 1595.1628 1.9456 0.0000 4402.7659 -15534.2243 317.3491 -15515.9917 -15514.9507 316.1672 PRESSURE: 266300 0 0 0 0 0 0 0 0 0 GPRESSURE: 266300 0 0 0 0 0 0 0 0 0 PRESSAVG: 266300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266300 0 0 0 0 0 0 0 0 0 ENERGY: 266300 238.8811 714.2387 295.6977 39.2629 -22782.2977 1586.3195 1.8258 0.0000 4372.7347 -15533.3373 315.1844 -15515.0151 -15514.4832 314.7427 PRESSURE: 266350 0 0 0 0 0 0 0 0 0 GPRESSURE: 266350 0 0 0 0 0 0 0 0 0 PRESSAVG: 266350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266350 0 0 0 0 0 0 0 0 0 ENERGY: 266350 248.6725 725.1131 308.7503 44.9332 -22749.0297 1568.3127 5.5360 0.0000 4315.1523 -15532.5597 311.0339 -15513.8403 -15514.4175 312.7782 PRESSURE: 266400 0 0 0 0 0 0 0 0 0 GPRESSURE: 266400 0 0 0 0 0 0 0 0 0 PRESSAVG: 266400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266400 0 0 0 0 0 0 0 0 0 ENERGY: 266400 262.1644 721.9527 312.8144 41.1303 -22748.4261 1586.4447 1.6738 0.0000 4291.1914 -15531.0545 309.3068 -15511.8878 -15514.7288 310.1998 PRESSURE: 266450 0 0 0 0 0 0 0 0 0 GPRESSURE: 266450 0 0 0 0 0 0 0 0 0 PRESSAVG: 266450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266450 0 0 0 0 0 0 0 0 0 ENERGY: 266450 235.0224 704.9649 310.7764 42.1138 -22811.0746 1627.8124 1.3220 0.0000 4354.5597 -15534.5030 313.8744 -15516.4593 -15514.8929 311.7757 PRESSURE: 266500 0 0 0 0 0 0 0 0 0 GPRESSURE: 266500 0 0 0 0 0 0 0 0 0 PRESSAVG: 266500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266500 0 0 0 0 0 0 0 0 0 TIMING: 266500 CPU: 37852, 0.142256/step Wall: 37892.4, 0.142902/step, 9.26881 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 266500 248.1976 724.6338 305.7726 42.6640 -22784.2232 1632.3723 4.5526 0.0000 4293.7027 -15532.3276 309.4879 -15513.5473 -15514.6221 312.6961 PRESSURE: 266550 0 0 0 0 0 0 0 0 0 GPRESSURE: 266550 0 0 0 0 0 0 0 0 0 PRESSAVG: 266550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266550 0 0 0 0 0 0 0 0 0 ENERGY: 266550 222.3427 712.5933 293.0249 40.3697 -22732.0053 1527.1980 2.5542 0.0000 4400.1602 -15533.7624 317.1613 -15515.4901 -15514.9796 313.7076 PRESSURE: 266600 0 0 0 0 0 0 0 0 0 GPRESSURE: 266600 0 0 0 0 0 0 0 0 0 PRESSAVG: 266600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266600 0 0 0 0 0 0 0 0 0 ENERGY: 266600 243.3842 745.4603 313.5571 37.1536 -22661.2389 1457.7503 3.9208 0.0000 4328.5103 -15531.5023 311.9968 -15512.6929 -15514.5317 311.7848 PRESSURE: 266650 0 0 0 0 0 0 0 0 0 GPRESSURE: 266650 0 0 0 0 0 0 0 0 0 PRESSAVG: 266650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266650 0 0 0 0 0 0 0 0 0 ENERGY: 266650 241.4658 688.4534 317.0186 43.3069 -22808.7281 1628.9851 3.7244 0.0000 4351.0691 -15534.7045 313.6228 -15516.9764 -15514.5446 312.5068 PRESSURE: 266700 0 0 0 0 0 0 0 0 0 GPRESSURE: 266700 0 0 0 0 0 0 0 0 0 PRESSAVG: 266700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266700 0 0 0 0 0 0 0 0 0 ENERGY: 266700 246.5383 754.5879 313.2957 43.0219 -22791.5870 1619.5616 3.5404 0.0000 4280.1179 -15530.9233 308.5087 -15512.1615 -15514.3313 312.5274 PRESSURE: 266750 0 0 0 0 0 0 0 0 0 GPRESSURE: 266750 0 0 0 0 0 0 0 0 0 PRESSAVG: 266750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266750 0 0 0 0 0 0 0 0 0 ENERGY: 266750 237.2032 756.1733 302.9594 38.9382 -22807.3876 1582.6107 1.0527 0.0000 4355.7906 -15532.6596 313.9631 -15514.5415 -15514.8099 313.6031 PRESSURE: 266800 0 0 0 0 0 0 0 0 0 GPRESSURE: 266800 0 0 0 0 0 0 0 0 0 PRESSAVG: 266800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266800 0 0 0 0 0 0 0 0 0 ENERGY: 266800 232.8370 681.1489 335.2711 46.7305 -22773.7223 1600.2043 3.1831 0.0000 4340.6641 -15533.6833 312.8728 -15515.7534 -15514.9168 311.4255 PRESSURE: 266850 0 0 0 0 0 0 0 0 0 GPRESSURE: 266850 0 0 0 0 0 0 0 0 0 PRESSAVG: 266850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266850 0 0 0 0 0 0 0 0 0 ENERGY: 266850 260.5880 699.7660 295.9205 43.2209 -22831.2979 1586.4330 3.6818 0.0000 4409.3666 -15532.3210 317.8249 -15513.9379 -15514.6206 314.8724 PRESSURE: 266900 0 0 0 0 0 0 0 0 0 GPRESSURE: 266900 0 0 0 0 0 0 0 0 0 PRESSAVG: 266900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266900 0 0 0 0 0 0 0 0 0 ENERGY: 266900 244.6131 710.1877 307.7629 38.8463 -22868.0605 1662.4966 4.4961 0.0000 4365.3370 -15534.3208 314.6512 -15516.6624 -15514.7408 315.1388 PRESSURE: 266950 0 0 0 0 0 0 0 0 0 GPRESSURE: 266950 0 0 0 0 0 0 0 0 0 PRESSAVG: 266950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266950 0 0 0 0 0 0 0 0 0 ENERGY: 266950 233.4187 708.3934 323.7757 48.6924 -22872.5934 1652.9042 4.7407 0.0000 4368.0005 -15532.6678 314.8432 -15514.4320 -15514.3293 316.5478 PRESSURE: 267000 0 0 0 0 0 0 0 0 0 GPRESSURE: 267000 0 0 0 0 0 0 0 0 0 PRESSAVG: 267000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267000 0 0 0 0 0 0 0 0 0 TIMING: 267000 CPU: 37922.9, 0.141912/step Wall: 37963.4, 0.141892/step, 9.18358 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 267000 232.8842 697.9988 298.0804 38.4796 -22838.2862 1664.3267 2.4104 0.0000 4372.0560 -15532.0500 315.1355 -15513.5540 -15514.4711 316.6315 PRESSURE: 267050 0 0 0 0 0 0 0 0 0 GPRESSURE: 267050 0 0 0 0 0 0 0 0 0 PRESSAVG: 267050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267050 0 0 0 0 0 0 0 0 0 ENERGY: 267050 227.7750 679.6110 322.1073 48.3913 -22813.0199 1639.9165 4.7881 0.0000 4357.4952 -15532.9354 314.0860 -15514.6917 -15514.6249 316.9494 PRESSURE: 267100 0 0 0 0 0 0 0 0 0 GPRESSURE: 267100 0 0 0 0 0 0 0 0 0 PRESSAVG: 267100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267100 0 0 0 0 0 0 0 0 0 ENERGY: 267100 236.2709 727.3490 301.0826 44.7722 -22857.2264 1657.9602 5.2399 0.0000 4352.2437 -15532.3079 313.7075 -15513.9955 -15514.3909 317.2285 PRESSURE: 267150 0 0 0 0 0 0 0 0 0 GPRESSURE: 267150 0 0 0 0 0 0 0 0 0 PRESSAVG: 267150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267150 0 0 0 0 0 0 0 0 0 ENERGY: 267150 231.2791 722.3032 312.9176 43.7778 -22885.5510 1660.4066 7.0096 0.0000 4373.5790 -15534.2780 315.2453 -15516.4724 -15514.4294 316.3123 PRESSURE: 267200 0 0 0 0 0 0 0 0 0 GPRESSURE: 267200 0 0 0 0 0 0 0 0 0 PRESSAVG: 267200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267200 0 0 0 0 0 0 0 0 0 ENERGY: 267200 237.5036 730.5219 302.9876 43.8348 -22771.6943 1564.6055 2.1047 0.0000 4358.7503 -15531.3860 314.1765 -15512.7352 -15514.4184 315.9734 PRESSURE: 267250 0 0 0 0 0 0 0 0 0 GPRESSURE: 267250 0 0 0 0 0 0 0 0 0 PRESSAVG: 267250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267250 0 0 0 0 0 0 0 0 0 ENERGY: 267250 232.7921 731.9020 310.7775 48.7881 -22871.9913 1672.3508 4.2724 0.0000 4340.2763 -15530.8322 312.8449 -15511.7362 -15514.8810 314.6515 PRESSURE: 267300 0 0 0 0 0 0 0 0 0 GPRESSURE: 267300 0 0 0 0 0 0 0 0 0 PRESSAVG: 267300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267300 0 0 0 0 0 0 0 0 0 ENERGY: 267300 249.0820 687.6811 307.9597 40.8637 -22927.7275 1657.7079 6.0453 0.0000 4444.6635 -15533.7242 320.3690 -15515.3187 -15514.8769 315.5328 PRESSURE: 267350 0 0 0 0 0 0 0 0 0 GPRESSURE: 267350 0 0 0 0 0 0 0 0 0 PRESSAVG: 267350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267350 0 0 0 0 0 0 0 0 0 ENERGY: 267350 214.5842 764.0353 303.4455 45.0657 -22817.6327 1635.2444 5.3919 0.0000 4317.9592 -15531.9065 311.2363 -15512.9886 -15514.3151 317.1511 PRESSURE: 267400 0 0 0 0 0 0 0 0 0 GPRESSURE: 267400 0 0 0 0 0 0 0 0 0 PRESSAVG: 267400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267400 0 0 0 0 0 0 0 0 0 ENERGY: 267400 229.6092 696.6212 328.0080 47.6709 -22775.7114 1634.4850 5.5105 0.0000 4300.7751 -15533.0315 309.9976 -15514.4783 -15514.3763 315.6676 PRESSURE: 267450 0 0 0 0 0 0 0 0 0 GPRESSURE: 267450 0 0 0 0 0 0 0 0 0 PRESSAVG: 267450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267450 0 0 0 0 0 0 0 0 0 ENERGY: 267450 245.7813 705.4019 299.1016 45.4996 -22808.5301 1608.5360 1.6720 0.0000 4369.1957 -15533.3421 314.9294 -15515.0169 -15514.2460 311.5605 PRESSURE: 267500 0 0 0 0 0 0 0 0 0 GPRESSURE: 267500 0 0 0 0 0 0 0 0 0 PRESSAVG: 267500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267500 0 0 0 0 0 0 0 0 0 TIMING: 267500 CPU: 37994, 0.142252/step Wall: 38034.5, 0.142246/step, 9.18674 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 267500 233.2238 733.2416 289.1100 45.9550 -22847.4893 1653.4902 4.4542 0.0000 4355.5286 -15532.4859 313.9442 -15513.6355 -15515.2984 314.1972 PRESSURE: 267550 0 0 0 0 0 0 0 0 0 GPRESSURE: 267550 0 0 0 0 0 0 0 0 0 PRESSAVG: 267550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267550 0 0 0 0 0 0 0 0 0 ENERGY: 267550 242.4248 705.4652 296.1862 39.2830 -22884.6666 1633.9598 3.2790 0.0000 4429.6356 -15534.4329 319.2858 -15516.4554 -15514.5169 314.3055 PRESSURE: 267600 0 0 0 0 0 0 0 0 0 GPRESSURE: 267600 0 0 0 0 0 0 0 0 0 PRESSAVG: 267600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267600 0 0 0 0 0 0 0 0 0 ENERGY: 267600 236.9923 712.0645 310.0479 41.3433 -22811.1285 1627.7916 2.2696 0.0000 4348.0244 -15532.5949 313.4033 -15514.1930 -15514.5502 316.9123 PRESSURE: 267650 0 0 0 0 0 0 0 0 0 GPRESSURE: 267650 0 0 0 0 0 0 0 0 0 PRESSAVG: 267650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267650 0 0 0 0 0 0 0 0 0 ENERGY: 267650 231.8753 713.9765 295.9275 39.8403 -22835.6917 1658.4825 3.3061 0.0000 4360.0329 -15532.2506 314.2689 -15513.7774 -15514.6011 313.3035 PRESSURE: 267700 0 0 0 0 0 0 0 0 0 GPRESSURE: 267700 0 0 0 0 0 0 0 0 0 PRESSAVG: 267700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267700 0 0 0 0 0 0 0 0 0 ENERGY: 267700 229.1303 679.3057 299.7684 44.2038 -22707.6608 1561.3732 3.1587 0.0000 4357.4877 -15533.2330 314.0854 -15515.1666 -15514.5403 315.1248 PRESSURE: 267750 0 0 0 0 0 0 0 0 0 GPRESSURE: 267750 0 0 0 0 0 0 0 0 0 PRESSAVG: 267750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267750 0 0 0 0 0 0 0 0 0 ENERGY: 267750 229.0232 705.2663 291.2283 39.5075 -22737.7981 1540.4204 2.6896 0.0000 4396.4665 -15533.1962 316.8950 -15514.8414 -15514.9034 314.1308 PRESSURE: 267800 0 0 0 0 0 0 0 0 0 GPRESSURE: 267800 0 0 0 0 0 0 0 0 0 PRESSAVG: 267800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267800 0 0 0 0 0 0 0 0 0 ENERGY: 267800 233.6637 740.3648 298.2304 34.9072 -22801.2777 1569.9195 6.2480 0.0000 4384.7996 -15533.1445 316.0541 -15514.8084 -15514.2366 315.2797 PRESSURE: 267850 0 0 0 0 0 0 0 0 0 GPRESSURE: 267850 0 0 0 0 0 0 0 0 0 PRESSAVG: 267850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267850 0 0 0 0 0 0 0 0 0 ENERGY: 267850 258.0310 705.6130 292.6730 35.8878 -22746.5590 1566.0799 5.4073 0.0000 4350.6758 -15532.1912 313.5944 -15513.4618 -15514.7809 315.4127 PRESSURE: 267900 0 0 0 0 0 0 0 0 0 GPRESSURE: 267900 0 0 0 0 0 0 0 0 0 PRESSAVG: 267900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267900 0 0 0 0 0 0 0 0 0 ENERGY: 267900 224.3154 690.0610 294.4393 47.5637 -22934.0223 1662.6065 2.9059 0.0000 4477.4209 -15534.7095 322.7302 -15516.7011 -15515.1271 315.2469 PRESSURE: 267950 0 0 0 0 0 0 0 0 0 GPRESSURE: 267950 0 0 0 0 0 0 0 0 0 PRESSAVG: 267950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267950 0 0 0 0 0 0 0 0 0 ENERGY: 267950 231.6311 710.2450 284.3343 50.4023 -22932.3415 1684.8158 2.3713 0.0000 4436.1801 -15532.3616 319.7576 -15513.6052 -15514.4987 316.8261 PRESSURE: 268000 0 0 0 0 0 0 0 0 0 GPRESSURE: 268000 0 0 0 0 0 0 0 0 0 PRESSAVG: 268000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268000 0 0 0 0 0 0 0 0 0 TIMING: 268000 CPU: 38065.1, 0.142196/step Wall: 38105.6, 0.142178/step, 9.16259 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 268000 213.8149 712.8358 314.9641 39.0057 -22814.7078 1601.4948 3.0817 0.0000 4394.5188 -15534.9920 316.7546 -15517.3053 -15514.7874 314.6309 PRESSURE: 268050 0 0 0 0 0 0 0 0 0 GPRESSURE: 268050 0 0 0 0 0 0 0 0 0 PRESSAVG: 268050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268050 0 0 0 0 0 0 0 0 0 ENERGY: 268050 244.4369 705.0090 312.4768 34.9036 -22928.9739 1747.5610 4.3943 0.0000 4347.0521 -15533.1402 313.3333 -15514.6092 -15514.8582 312.4754 PRESSURE: 268100 0 0 0 0 0 0 0 0 0 GPRESSURE: 268100 0 0 0 0 0 0 0 0 0 PRESSAVG: 268100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268100 0 0 0 0 0 0 0 0 0 ENERGY: 268100 231.7542 713.0581 307.2271 35.9500 -22791.2547 1581.5483 9.3469 0.0000 4379.1448 -15533.2252 315.6465 -15514.7407 -15514.6246 314.6823 PRESSURE: 268150 0 0 0 0 0 0 0 0 0 GPRESSURE: 268150 0 0 0 0 0 0 0 0 0 PRESSAVG: 268150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268150 0 0 0 0 0 0 0 0 0 ENERGY: 268150 220.7003 726.0955 293.0669 38.2748 -22746.2886 1597.8248 4.8220 0.0000 4332.3995 -15533.1048 312.2771 -15514.4935 -15514.6476 314.2197 PRESSURE: 268200 0 0 0 0 0 0 0 0 0 GPRESSURE: 268200 0 0 0 0 0 0 0 0 0 PRESSAVG: 268200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268200 0 0 0 0 0 0 0 0 0 ENERGY: 268200 226.4611 726.8793 296.8597 37.6073 -22863.1948 1749.5340 1.0200 0.0000 4290.9516 -15533.8819 309.2896 -15515.5528 -15514.8701 313.3160 PRESSURE: 268250 0 0 0 0 0 0 0 0 0 GPRESSURE: 268250 0 0 0 0 0 0 0 0 0 PRESSAVG: 268250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268250 0 0 0 0 0 0 0 0 0 ENERGY: 268250 255.6749 702.7683 289.4440 42.3943 -22718.2111 1535.6235 3.9077 0.0000 4354.4169 -15533.9815 313.8641 -15515.7771 -15514.8663 312.0673 PRESSURE: 268300 0 0 0 0 0 0 0 0 0 GPRESSURE: 268300 0 0 0 0 0 0 0 0 0 PRESSAVG: 268300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268300 0 0 0 0 0 0 0 0 0 ENERGY: 268300 224.7529 708.4476 288.7620 42.3601 -22891.9184 1693.3268 1.9353 0.0000 4399.2589 -15533.0749 317.0963 -15514.3503 -15514.8511 312.9527 PRESSURE: 268350 0 0 0 0 0 0 0 0 0 GPRESSURE: 268350 0 0 0 0 0 0 0 0 0 PRESSAVG: 268350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268350 0 0 0 0 0 0 0 0 0 ENERGY: 268350 238.3536 688.3433 291.6700 38.0014 -22607.9283 1480.3869 3.4047 0.0000 4334.6408 -15533.1276 312.4387 -15514.7344 -15514.2054 315.6171 PRESSURE: 268400 0 0 0 0 0 0 0 0 0 GPRESSURE: 268400 0 0 0 0 0 0 0 0 0 PRESSAVG: 268400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268400 0 0 0 0 0 0 0 0 0 ENERGY: 268400 241.4100 711.6205 291.9961 42.9810 -22722.1674 1554.5598 3.7298 0.0000 4343.3239 -15532.5464 313.0645 -15514.0185 -15514.5001 311.8819 PRESSURE: 268450 0 0 0 0 0 0 0 0 0 GPRESSURE: 268450 0 0 0 0 0 0 0 0 0 PRESSAVG: 268450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268450 0 0 0 0 0 0 0 0 0 ENERGY: 268450 235.1162 712.6660 291.7534 38.6233 -22810.7586 1638.8339 4.7030 0.0000 4354.6320 -15534.4307 313.8796 -15516.5769 -15514.8136 314.2097 PRESSURE: 268500 0 0 0 0 0 0 0 0 0 GPRESSURE: 268500 0 0 0 0 0 0 0 0 0 PRESSAVG: 268500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268500 0 0 0 0 0 0 0 0 0 TIMING: 268500 CPU: 38136.4, 0.142528/step Wall: 38177.2, 0.14317/step, 9.20661 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 268500 238.9265 669.3792 303.6091 39.4028 -22612.6104 1465.6132 5.0152 0.0000 4356.6836 -15533.9808 314.0275 -15516.1164 -15514.3350 311.2983 PRESSURE: 268550 0 0 0 0 0 0 0 0 0 GPRESSURE: 268550 0 0 0 0 0 0 0 0 0 PRESSAVG: 268550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268550 0 0 0 0 0 0 0 0 0 ENERGY: 268550 227.9208 722.1363 299.6168 39.9115 -22942.7581 1730.6011 2.9688 0.0000 4386.8780 -15532.7248 316.2039 -15514.1825 -15514.9009 315.1665 PRESSURE: 268600 0 0 0 0 0 0 0 0 0 GPRESSURE: 268600 0 0 0 0 0 0 0 0 0 PRESSAVG: 268600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268600 0 0 0 0 0 0 0 0 0 ENERGY: 268600 235.4403 686.7839 290.6129 33.3378 -22725.2711 1593.0145 3.7958 0.0000 4349.3119 -15532.9739 313.4961 -15514.9046 -15514.4323 316.4323 PRESSURE: 268650 0 0 0 0 0 0 0 0 0 GPRESSURE: 268650 0 0 0 0 0 0 0 0 0 PRESSAVG: 268650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268650 0 0 0 0 0 0 0 0 0 ENERGY: 268650 218.2371 736.5362 318.7468 48.7452 -22763.3732 1566.3363 2.0625 0.0000 4339.1652 -15533.5438 312.7648 -15515.7742 -15514.7321 312.5262 PRESSURE: 268700 0 0 0 0 0 0 0 0 0 GPRESSURE: 268700 0 0 0 0 0 0 0 0 0 PRESSAVG: 268700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268700 0 0 0 0 0 0 0 0 0 ENERGY: 268700 210.7960 727.5504 297.0529 42.6116 -22815.7407 1673.0000 5.1773 0.0000 4326.4550 -15533.0976 311.8486 -15515.1283 -15514.7806 312.5499 PRESSURE: 268750 0 0 0 0 0 0 0 0 0 GPRESSURE: 268750 0 0 0 0 0 0 0 0 0 PRESSAVG: 268750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268750 0 0 0 0 0 0 0 0 0 ENERGY: 268750 213.5663 714.3850 304.1327 36.8804 -22682.7638 1502.9488 4.8998 0.0000 4372.8958 -15533.0551 315.1961 -15515.1995 -15514.4164 311.8547 PRESSURE: 268800 0 0 0 0 0 0 0 0 0 GPRESSURE: 268800 0 0 0 0 0 0 0 0 0 PRESSAVG: 268800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268800 0 0 0 0 0 0 0 0 0 ENERGY: 268800 232.5738 723.7272 305.1968 45.6453 -22674.2517 1563.8586 2.5409 0.0000 4269.3972 -15531.3118 307.7359 -15512.9491 -15514.4963 311.4058 PRESSURE: 268850 0 0 0 0 0 0 0 0 0 GPRESSURE: 268850 0 0 0 0 0 0 0 0 0 PRESSAVG: 268850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268850 0 0 0 0 0 0 0 0 0 ENERGY: 268850 204.9700 691.3374 310.3526 45.5072 -22749.4914 1666.3712 3.3076 0.0000 4295.5219 -15532.1235 309.6190 -15513.8491 -15514.4479 312.2762 PRESSURE: 268900 0 0 0 0 0 0 0 0 0 GPRESSURE: 268900 0 0 0 0 0 0 0 0 0 PRESSAVG: 268900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268900 0 0 0 0 0 0 0 0 0 ENERGY: 268900 236.3533 723.2136 298.8063 34.4229 -22704.0975 1586.8586 2.9264 0.0000 4289.6191 -15531.8973 309.1935 -15513.7299 -15514.1119 312.7883 PRESSURE: 268950 0 0 0 0 0 0 0 0 0 GPRESSURE: 268950 0 0 0 0 0 0 0 0 0 PRESSAVG: 268950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268950 0 0 0 0 0 0 0 0 0 ENERGY: 268950 227.4537 676.7862 315.2869 42.0167 -22811.5725 1607.8526 3.9823 0.0000 4404.0730 -15534.1212 317.4433 -15516.6068 -15515.1019 311.5558 PRESSURE: 269000 0 0 0 0 0 0 0 0 0 GPRESSURE: 269000 0 0 0 0 0 0 0 0 0 PRESSAVG: 269000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269000 0 0 0 0 0 0 0 0 0 TIMING: 269000 CPU: 38207.5, 0.142286/step Wall: 38248.3, 0.142266/step, 9.12874 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 269000 236.9059 674.8771 290.4825 44.9008 -22706.2937 1504.9730 5.9536 0.0000 4414.1096 -15534.0911 318.1667 -15516.4074 -15515.1251 312.6727 PRESSURE: 269050 0 0 0 0 0 0 0 0 0 GPRESSURE: 269050 0 0 0 0 0 0 0 0 0 PRESSAVG: 269050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269050 0 0 0 0 0 0 0 0 0 ENERGY: 269050 231.0737 686.4272 322.2599 44.8145 -22845.6560 1647.0353 6.7611 0.0000 4372.7835 -15534.5006 315.1880 -15516.9655 -15514.9733 314.4499 PRESSURE: 269100 0 0 0 0 0 0 0 0 0 GPRESSURE: 269100 0 0 0 0 0 0 0 0 0 PRESSAVG: 269100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269100 0 0 0 0 0 0 0 0 0 ENERGY: 269100 228.2154 688.3585 300.9061 35.0287 -22703.0615 1586.4865 4.1471 0.0000 4327.2648 -15532.6544 311.9070 -15514.5697 -15514.5738 311.9113 PRESSURE: 269150 0 0 0 0 0 0 0 0 0 GPRESSURE: 269150 0 0 0 0 0 0 0 0 0 PRESSAVG: 269150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269150 0 0 0 0 0 0 0 0 0 ENERGY: 269150 229.8934 715.6158 304.9279 38.1731 -22585.0049 1424.2984 2.9809 0.0000 4336.1264 -15532.9889 312.5457 -15515.0918 -15514.5279 311.7054 PRESSURE: 269200 0 0 0 0 0 0 0 0 0 GPRESSURE: 269200 0 0 0 0 0 0 0 0 0 PRESSAVG: 269200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269200 0 0 0 0 0 0 0 0 0 ENERGY: 269200 236.4452 715.8519 310.9226 44.6474 -22823.0193 1653.0117 3.0762 0.0000 4327.4849 -15531.5794 311.9229 -15512.9752 -15514.9623 311.7662 PRESSURE: 269250 0 0 0 0 0 0 0 0 0 GPRESSURE: 269250 0 0 0 0 0 0 0 0 0 PRESSAVG: 269250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269250 0 0 0 0 0 0 0 0 0 ENERGY: 269250 228.6620 636.9403 298.6197 41.0650 -22745.6897 1564.2440 4.6373 0.0000 4438.2452 -15533.2762 319.9064 -15515.5114 -15514.6388 314.5621 PRESSURE: 269300 0 0 0 0 0 0 0 0 0 GPRESSURE: 269300 0 0 0 0 0 0 0 0 0 PRESSAVG: 269300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269300 0 0 0 0 0 0 0 0 0 ENERGY: 269300 224.0564 682.4214 305.1965 35.9852 -22771.1836 1649.5099 2.2440 0.0000 4339.2747 -15532.4955 312.7727 -15514.6452 -15514.4983 314.3073 PRESSURE: 269350 0 0 0 0 0 0 0 0 0 GPRESSURE: 269350 0 0 0 0 0 0 0 0 0 PRESSAVG: 269350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269350 0 0 0 0 0 0 0 0 0 ENERGY: 269350 214.7955 688.1487 303.5768 39.5109 -22762.3555 1647.9094 1.7558 0.0000 4334.1433 -15532.5151 312.4028 -15514.5895 -15514.7931 314.1400 PRESSURE: 269400 0 0 0 0 0 0 0 0 0 GPRESSURE: 269400 0 0 0 0 0 0 0 0 0 PRESSAVG: 269400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269400 0 0 0 0 0 0 0 0 0 ENERGY: 269400 233.5876 668.4728 305.0914 42.3035 -22892.8248 1628.7167 2.8169 0.0000 4477.4992 -15534.3368 322.7358 -15517.0307 -15514.7585 315.6763 PRESSURE: 269450 0 0 0 0 0 0 0 0 0 GPRESSURE: 269450 0 0 0 0 0 0 0 0 0 PRESSAVG: 269450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269450 0 0 0 0 0 0 0 0 0 ENERGY: 269450 235.3372 699.0773 299.6844 53.7062 -22832.1583 1628.5184 4.7334 0.0000 4379.5645 -15531.5368 315.6767 -15513.2526 -15514.6464 317.3971 PRESSURE: 269500 0 0 0 0 0 0 0 0 0 GPRESSURE: 269500 0 0 0 0 0 0 0 0 0 PRESSAVG: 269500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269500 0 0 0 0 0 0 0 0 0 TIMING: 269500 CPU: 38278.7, 0.14222/step Wall: 38319.4, 0.1422/step, 9.10477 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 269500 230.4979 703.2593 280.6448 41.0776 -22639.9648 1565.3526 7.7098 0.0000 4279.2157 -15532.2070 308.4436 -15514.2747 -15514.4143 315.2723 PRESSURE: 269550 0 0 0 0 0 0 0 0 0 GPRESSURE: 269550 0 0 0 0 0 0 0 0 0 PRESSAVG: 269550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269550 0 0 0 0 0 0 0 0 0 ENERGY: 269550 209.1801 675.6577 297.9020 43.5857 -22808.5136 1634.1648 3.8646 0.0000 4410.7318 -15533.4270 317.9233 -15515.8690 -15514.8924 314.4036 PRESSURE: 269600 0 0 0 0 0 0 0 0 0 GPRESSURE: 269600 0 0 0 0 0 0 0 0 0 PRESSAVG: 269600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269600 0 0 0 0 0 0 0 0 0 ENERGY: 269600 225.1988 670.9928 315.8573 41.2946 -22806.0460 1633.7936 3.4396 0.0000 4382.1499 -15533.3196 315.8631 -15515.7036 -15515.0887 316.2524 PRESSURE: 269650 0 0 0 0 0 0 0 0 0 GPRESSURE: 269650 0 0 0 0 0 0 0 0 0 PRESSAVG: 269650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269650 0 0 0 0 0 0 0 0 0 ENERGY: 269650 232.8416 697.2192 304.2041 43.9846 -22834.1497 1674.4483 2.0878 0.0000 4347.7730 -15531.5911 313.3852 -15513.3979 -15514.4859 316.0406 PRESSURE: 269700 0 0 0 0 0 0 0 0 0 GPRESSURE: 269700 0 0 0 0 0 0 0 0 0 PRESSAVG: 269700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269700 0 0 0 0 0 0 0 0 0 ENERGY: 269700 217.4701 677.5445 295.6962 40.6482 -22709.9144 1565.8148 9.2597 0.0000 4371.2137 -15532.2673 315.0748 -15514.3697 -15514.6791 315.4249 PRESSURE: 269750 0 0 0 0 0 0 0 0 0 GPRESSURE: 269750 0 0 0 0 0 0 0 0 0 PRESSAVG: 269750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269750 0 0 0 0 0 0 0 0 0 ENERGY: 269750 220.4214 686.2700 279.0467 44.4428 -22630.6754 1502.6615 5.1017 0.0000 4359.6683 -15533.0630 314.2426 -15515.5684 -15514.7123 311.4121 PRESSURE: 269800 0 0 0 0 0 0 0 0 0 GPRESSURE: 269800 0 0 0 0 0 0 0 0 0 PRESSAVG: 269800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269800 0 0 0 0 0 0 0 0 0 ENERGY: 269800 225.8773 675.0375 283.0747 32.3775 -22605.8083 1543.2890 2.4093 0.0000 4312.6681 -15531.0749 310.8549 -15512.9656 -15514.3871 311.7489 PRESSURE: 269850 0 0 0 0 0 0 0 0 0 GPRESSURE: 269850 0 0 0 0 0 0 0 0 0 PRESSAVG: 269850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269850 0 0 0 0 0 0 0 0 0 ENERGY: 269850 227.3654 674.8540 296.5273 38.4355 -22667.4897 1562.8728 4.7171 0.0000 4329.8554 -15532.8622 312.0937 -15515.3947 -15514.9676 310.5351 PRESSURE: 269900 0 0 0 0 0 0 0 0 0 GPRESSURE: 269900 0 0 0 0 0 0 0 0 0 PRESSAVG: 269900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269900 0 0 0 0 0 0 0 0 0 ENERGY: 269900 215.8283 690.0258 300.4092 45.3045 -22682.8949 1530.0901 5.7216 0.0000 4362.1309 -15533.3844 314.4201 -15516.1458 -15514.2925 311.7933 PRESSURE: 269950 0 0 0 0 0 0 0 0 0 GPRESSURE: 269950 0 0 0 0 0 0 0 0 0 PRESSAVG: 269950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269950 0 0 0 0 0 0 0 0 0 ENERGY: 269950 248.3223 690.7148 300.4028 42.1747 -22620.2221 1517.5488 2.8740 0.0000 4287.7385 -15530.4462 309.0580 -15512.4435 -15514.2714 311.7600 PRESSURE: 270000 0 0 0 0 0 0 0 0 0 GPRESSURE: 270000 0 0 0 0 0 0 0 0 0 PRESSAVG: 270000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270000 0 0 0 0 0 0 0 0 0 TIMING: 270000 CPU: 38349.6, 0.141796/step Wall: 38390.3, 0.141776/step, 9.05794 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 270000 234.8205 694.3102 297.4343 41.3527 -22882.8314 1757.0804 3.9279 0.0000 4322.3023 -15531.6031 311.5493 -15513.7374 -15514.5836 313.4809 PRESSURE: 270050 0 0 0 0 0 0 0 0 0 GPRESSURE: 270050 0 0 0 0 0 0 0 0 0 PRESSAVG: 270050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270050 0 0 0 0 0 0 0 0 0 ENERGY: 270050 221.4013 679.3260 287.2734 41.0022 -22633.8188 1567.9976 4.2358 0.0000 4299.4843 -15533.0981 309.9046 -15515.9071 -15514.3620 314.4656 PRESSURE: 270100 0 0 0 0 0 0 0 0 0 GPRESSURE: 270100 0 0 0 0 0 0 0 0 0 PRESSAVG: 270100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270100 0 0 0 0 0 0 0 0 0 ENERGY: 270100 215.1815 692.1496 309.1900 39.6437 -22722.5394 1649.3607 7.1859 0.0000 4277.6518 -15532.1763 308.3309 -15514.5420 -15514.5242 311.6546 PRESSURE: 270150 0 0 0 0 0 0 0 0 0 GPRESSURE: 270150 0 0 0 0 0 0 0 0 0 PRESSAVG: 270150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270150 0 0 0 0 0 0 0 0 0 ENERGY: 270150 213.2137 646.5573 298.9258 42.8315 -22590.9864 1516.7466 2.4531 0.0000 4336.9462 -15533.3122 312.6048 -15516.0854 -15514.6568 312.7781 PRESSURE: 270200 0 0 0 0 0 0 0 0 0 GPRESSURE: 270200 0 0 0 0 0 0 0 0 0 PRESSAVG: 270200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270200 0 0 0 0 0 0 0 0 0 ENERGY: 270200 254.8640 670.7477 303.8201 38.0680 -22725.9895 1561.1948 5.4777 0.0000 4359.1157 -15532.7015 314.2028 -15515.0815 -15514.7335 311.9507 PRESSURE: 270250 0 0 0 0 0 0 0 0 0 GPRESSURE: 270250 0 0 0 0 0 0 0 0 0 PRESSAVG: 270250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270250 0 0 0 0 0 0 0 0 0 ENERGY: 270250 237.8221 719.8072 299.4502 38.4785 -22816.1456 1585.4891 3.4721 0.0000 4399.9364 -15531.6901 317.1451 -15513.7844 -15514.3995 313.8179 PRESSURE: 270300 0 0 0 0 0 0 0 0 0 GPRESSURE: 270300 0 0 0 0 0 0 0 0 0 PRESSAVG: 270300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270300 0 0 0 0 0 0 0 0 0 ENERGY: 270300 249.1783 694.2251 304.8893 41.2342 -22885.7654 1713.2703 3.8315 0.0000 4347.4596 -15531.6772 313.3626 -15513.4924 -15514.8613 315.6875 PRESSURE: 270350 0 0 0 0 0 0 0 0 0 GPRESSURE: 270350 0 0 0 0 0 0 0 0 0 PRESSAVG: 270350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270350 0 0 0 0 0 0 0 0 0 ENERGY: 270350 226.8340 705.5718 296.2715 42.5147 -22825.7817 1652.1076 4.4305 0.0000 4365.3193 -15532.7325 314.6499 -15514.9163 -15514.8778 313.8706 PRESSURE: 270400 0 0 0 0 0 0 0 0 0 GPRESSURE: 270400 0 0 0 0 0 0 0 0 0 PRESSAVG: 270400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270400 0 0 0 0 0 0 0 0 0 ENERGY: 270400 238.2829 681.0609 293.8012 46.6843 -22794.4146 1672.1767 3.8688 0.0000 4326.1868 -15532.3529 311.8293 -15514.4509 -15514.3903 312.9974 PRESSURE: 270450 0 0 0 0 0 0 0 0 0 GPRESSURE: 270450 0 0 0 0 0 0 0 0 0 PRESSAVG: 270450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270450 0 0 0 0 0 0 0 0 0 ENERGY: 270450 228.6750 691.7006 307.3691 46.2236 -22789.5269 1600.9321 5.5862 0.0000 4376.2066 -15532.8337 315.4347 -15515.1493 -15514.5502 314.8205 PRESSURE: 270500 0 0 0 0 0 0 0 0 0 GPRESSURE: 270500 0 0 0 0 0 0 0 0 0 PRESSAVG: 270500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270500 0 0 0 0 0 0 0 0 0 TIMING: 270500 CPU: 38420.6, 0.141998/step Wall: 38461.6, 0.142643/step, 9.09346 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 270500 208.3567 668.9078 297.3331 42.3746 -22772.3261 1616.5962 2.3810 0.0000 4402.1295 -15534.2472 317.3032 -15517.0264 -15514.5635 314.1864 PRESSURE: 270550 0 0 0 0 0 0 0 0 0 GPRESSURE: 270550 0 0 0 0 0 0 0 0 0 PRESSAVG: 270550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270550 0 0 0 0 0 0 0 0 0 ENERGY: 270550 227.1044 710.3246 317.2449 48.7537 -22682.2457 1537.1800 3.0646 0.0000 4307.8801 -15530.6934 310.5098 -15512.4180 -15514.4429 313.3941 PRESSURE: 270600 0 0 0 0 0 0 0 0 0 GPRESSURE: 270600 0 0 0 0 0 0 0 0 0 PRESSAVG: 270600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270600 0 0 0 0 0 0 0 0 0 ENERGY: 270600 229.5058 684.6794 300.2755 40.6055 -22730.7421 1610.6224 5.9861 0.0000 4326.8062 -15532.2613 311.8739 -15514.5521 -15514.5471 311.5655 PRESSURE: 270650 0 0 0 0 0 0 0 0 0 GPRESSURE: 270650 0 0 0 0 0 0 0 0 0 PRESSAVG: 270650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270650 0 0 0 0 0 0 0 0 0 ENERGY: 270650 242.6313 690.0249 303.9945 43.9338 -22721.5875 1575.2637 5.0702 0.0000 4330.7410 -15529.9281 312.1576 -15511.7726 -15514.2878 314.6141 PRESSURE: 270700 0 0 0 0 0 0 0 0 0 GPRESSURE: 270700 0 0 0 0 0 0 0 0 0 PRESSAVG: 270700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270700 0 0 0 0 0 0 0 0 0 ENERGY: 270700 229.0960 696.6247 306.0265 43.5745 -22640.5018 1504.5262 1.3599 0.0000 4328.0357 -15531.2582 311.9626 -15513.7881 -15514.3120 314.2391 PRESSURE: 270750 0 0 0 0 0 0 0 0 0 GPRESSURE: 270750 0 0 0 0 0 0 0 0 0 PRESSAVG: 270750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270750 0 0 0 0 0 0 0 0 0 ENERGY: 270750 213.2165 703.0982 294.4640 44.8368 -22714.4961 1623.7461 6.4687 0.0000 4297.8719 -15530.7939 309.7884 -15512.9857 -15514.3393 313.3522 PRESSURE: 270800 0 0 0 0 0 0 0 0 0 GPRESSURE: 270800 0 0 0 0 0 0 0 0 0 PRESSAVG: 270800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270800 0 0 0 0 0 0 0 0 0 ENERGY: 270800 214.9288 690.8725 287.1391 37.8117 -22722.2293 1569.0973 3.0821 0.0000 4387.3775 -15531.9204 316.2399 -15514.4558 -15514.5557 314.7501 PRESSURE: 270850 0 0 0 0 0 0 0 0 0 GPRESSURE: 270850 0 0 0 0 0 0 0 0 0 PRESSAVG: 270850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270850 0 0 0 0 0 0 0 0 0 ENERGY: 270850 207.7707 711.4479 294.2971 53.8103 -22746.5045 1623.8968 4.5834 0.0000 4318.7539 -15531.9444 311.2935 -15514.4760 -15514.5837 313.3036 PRESSURE: 270900 0 0 0 0 0 0 0 0 0 GPRESSURE: 270900 0 0 0 0 0 0 0 0 0 PRESSAVG: 270900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270900 0 0 0 0 0 0 0 0 0 ENERGY: 270900 229.6994 681.3031 303.3959 39.2151 -22666.2040 1541.5303 4.3387 0.0000 4334.0839 -15532.6376 312.3985 -15515.2637 -15514.8538 312.6127 PRESSURE: 270950 0 0 0 0 0 0 0 0 0 GPRESSURE: 270950 0 0 0 0 0 0 0 0 0 PRESSAVG: 270950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270950 0 0 0 0 0 0 0 0 0 ENERGY: 270950 215.1460 706.6090 279.7723 38.0179 -22650.6491 1552.0684 6.1152 0.0000 4319.9489 -15532.9715 311.3797 -15515.5943 -15514.8807 310.5204 PRESSURE: 271000 0 0 0 0 0 0 0 0 0 GPRESSURE: 271000 0 0 0 0 0 0 0 0 0 PRESSAVG: 271000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271000 0 0 0 0 0 0 0 0 0 TIMING: 271000 CPU: 38491.6, 0.142104/step Wall: 38532.6, 0.142084/step, 9.03814 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 271000 232.7016 693.7947 292.2915 41.9823 -22677.5904 1536.8912 5.7997 0.0000 4340.9543 -15533.1750 312.8937 -15515.7292 -15514.5564 311.4449 PRESSURE: 271050 0 0 0 0 0 0 0 0 0 GPRESSURE: 271050 0 0 0 0 0 0 0 0 0 PRESSAVG: 271050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271050 0 0 0 0 0 0 0 0 0 ENERGY: 271050 217.5829 694.6484 299.2596 41.4487 -22729.9525 1654.5268 6.8903 0.0000 4284.1814 -15531.4145 308.8016 -15513.4111 -15514.3754 312.1828 PRESSURE: 271100 0 0 0 0 0 0 0 0 0 GPRESSURE: 271100 0 0 0 0 0 0 0 0 0 PRESSAVG: 271100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271100 0 0 0 0 0 0 0 0 0 ENERGY: 271100 212.4574 684.9710 309.2193 37.6019 -22785.6500 1690.1632 2.6037 0.0000 4315.1787 -15533.4548 311.0358 -15516.0109 -15514.7447 312.8087 PRESSURE: 271150 0 0 0 0 0 0 0 0 0 GPRESSURE: 271150 0 0 0 0 0 0 0 0 0 PRESSAVG: 271150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271150 0 0 0 0 0 0 0 0 0 ENERGY: 271150 210.0573 703.0270 291.9305 38.7321 -22748.7264 1619.5936 5.8226 0.0000 4347.6666 -15531.8966 313.3775 -15513.7231 -15514.6900 313.0153 PRESSURE: 271200 0 0 0 0 0 0 0 0 0 GPRESSURE: 271200 0 0 0 0 0 0 0 0 0 PRESSAVG: 271200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271200 0 0 0 0 0 0 0 0 0 ENERGY: 271200 211.9300 684.8438 294.0380 33.6454 -22687.7285 1580.8826 3.9176 0.0000 4346.4339 -15532.0371 313.2887 -15514.1418 -15514.4686 313.2369 PRESSURE: 271250 0 0 0 0 0 0 0 0 0 GPRESSURE: 271250 0 0 0 0 0 0 0 0 0 PRESSAVG: 271250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271250 0 0 0 0 0 0 0 0 0 ENERGY: 271250 224.8146 677.7991 289.1287 34.9634 -22705.9043 1587.4354 2.8134 0.0000 4355.0136 -15533.9360 313.9071 -15516.5119 -15514.6833 312.4033 PRESSURE: 271300 0 0 0 0 0 0 0 0 0 GPRESSURE: 271300 0 0 0 0 0 0 0 0 0 PRESSAVG: 271300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271300 0 0 0 0 0 0 0 0 0 ENERGY: 271300 233.3473 688.1309 284.5506 41.3527 -22732.5882 1616.8649 4.2775 0.0000 4331.5713 -15532.4930 312.2174 -15514.5052 -15515.1640 312.1950 PRESSURE: 271350 0 0 0 0 0 0 0 0 0 GPRESSURE: 271350 0 0 0 0 0 0 0 0 0 PRESSAVG: 271350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271350 0 0 0 0 0 0 0 0 0 ENERGY: 271350 236.9683 700.9082 294.1551 42.0980 -22942.2277 1763.6215 4.7445 0.0000 4367.4226 -15532.3096 314.8015 -15514.0062 -15514.6423 314.7282 PRESSURE: 271400 0 0 0 0 0 0 0 0 0 GPRESSURE: 271400 0 0 0 0 0 0 0 0 0 PRESSAVG: 271400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271400 0 0 0 0 0 0 0 0 0 ENERGY: 271400 241.1264 712.1975 292.3529 42.1902 -22707.4736 1576.3671 3.1035 0.0000 4309.4391 -15530.6970 310.6221 -15512.3224 -15513.7874 314.6276 PRESSURE: 271450 0 0 0 0 0 0 0 0 0 GPRESSURE: 271450 0 0 0 0 0 0 0 0 0 PRESSAVG: 271450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271450 0 0 0 0 0 0 0 0 0 ENERGY: 271450 205.8150 718.1492 294.9657 42.1854 -22792.5660 1601.2259 3.8192 0.0000 4393.6970 -15532.7085 316.6954 -15515.2493 -15514.6774 312.7700 PRESSURE: 271500 0 0 0 0 0 0 0 0 0 GPRESSURE: 271500 0 0 0 0 0 0 0 0 0 PRESSAVG: 271500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271500 0 0 0 0 0 0 0 0 0 TIMING: 271500 CPU: 38562.2, 0.141129/step Wall: 38603.2, 0.141109/step, 8.95648 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 271500 252.6301 686.5641 296.5802 43.6212 -22808.3548 1636.6004 4.0572 0.0000 4357.0298 -15531.2718 314.0524 -15513.2752 -15514.6796 315.0490 PRESSURE: 271550 0 0 0 0 0 0 0 0 0 GPRESSURE: 271550 0 0 0 0 0 0 0 0 0 PRESSAVG: 271550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271550 0 0 0 0 0 0 0 0 0 ENERGY: 271550 239.1285 705.0194 319.3718 42.5451 -22743.4476 1615.3061 5.7850 0.0000 4285.4680 -15530.8237 308.8943 -15512.9480 -15514.1054 313.0384 PRESSURE: 271600 0 0 0 0 0 0 0 0 0 GPRESSURE: 271600 0 0 0 0 0 0 0 0 0 PRESSAVG: 271600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271600 0 0 0 0 0 0 0 0 0 ENERGY: 271600 232.7340 699.5133 296.0845 52.0499 -22834.7815 1671.9464 1.9651 0.0000 4349.3365 -15531.1519 313.4979 -15513.2466 -15514.5546 312.7858 PRESSURE: 271650 0 0 0 0 0 0 0 0 0 GPRESSURE: 271650 0 0 0 0 0 0 0 0 0 PRESSAVG: 271650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271650 0 0 0 0 0 0 0 0 0 ENERGY: 271650 230.4078 696.0612 310.6519 40.6008 -22835.8303 1632.2131 3.9402 0.0000 4389.3028 -15532.6526 316.3787 -15515.4106 -15514.4573 314.2383 PRESSURE: 271700 0 0 0 0 0 0 0 0 0 GPRESSURE: 271700 0 0 0 0 0 0 0 0 0 PRESSAVG: 271700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271700 0 0 0 0 0 0 0 0 0 ENERGY: 271700 207.3978 672.0564 294.9975 44.2371 -22798.0228 1668.3871 1.5041 0.0000 4375.6605 -15533.7823 315.3953 -15516.9854 -15515.0998 313.4347 PRESSURE: 271750 0 0 0 0 0 0 0 0 0 GPRESSURE: 271750 0 0 0 0 0 0 0 0 0 PRESSAVG: 271750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271750 0 0 0 0 0 0 0 0 0 ENERGY: 271750 236.4838 691.0126 315.7408 40.2232 -22904.0486 1680.8077 1.7896 0.0000 4405.4506 -15532.5402 317.5426 -15515.2857 -15514.8638 312.8971 PRESSURE: 271800 0 0 0 0 0 0 0 0 0 GPRESSURE: 271800 0 0 0 0 0 0 0 0 0 PRESSAVG: 271800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271800 0 0 0 0 0 0 0 0 0 ENERGY: 271800 228.6320 669.5060 316.9248 45.9165 -22833.4584 1638.3899 4.1353 0.0000 4397.4003 -15532.5535 316.9623 -15515.3156 -15514.7951 315.7863 PRESSURE: 271850 0 0 0 0 0 0 0 0 0 GPRESSURE: 271850 0 0 0 0 0 0 0 0 0 PRESSAVG: 271850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271850 0 0 0 0 0 0 0 0 0 ENERGY: 271850 229.2798 731.2397 315.7201 36.0406 -22735.9245 1553.5988 7.1423 0.0000 4331.7745 -15531.1287 312.2321 -15513.3625 -15514.8059 312.4985 PRESSURE: 271900 0 0 0 0 0 0 0 0 0 GPRESSURE: 271900 0 0 0 0 0 0 0 0 0 PRESSAVG: 271900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271900 0 0 0 0 0 0 0 0 0 ENERGY: 271900 210.4193 718.6307 319.9393 40.3651 -22768.4433 1621.8954 2.3009 0.0000 4322.9493 -15531.9431 311.5959 -15514.2259 -15514.9877 312.6278 PRESSURE: 271950 0 0 0 0 0 0 0 0 0 GPRESSURE: 271950 0 0 0 0 0 0 0 0 0 PRESSAVG: 271950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271950 0 0 0 0 0 0 0 0 0 ENERGY: 271950 242.8241 708.7679 304.9153 43.9962 -22778.3691 1592.8002 4.6561 0.0000 4347.9929 -15532.4165 313.4011 -15514.8009 -15514.9673 314.1113 PRESSURE: 272000 0 0 0 0 0 0 0 0 0 GPRESSURE: 272000 0 0 0 0 0 0 0 0 0 PRESSAVG: 272000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272000 0 0 0 0 0 0 0 0 0 TIMING: 272000 CPU: 38632.8, 0.141303/step Wall: 38673.8, 0.141281/step, 8.94777 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 272000 210.2720 699.2731 303.2726 44.3230 -22816.9493 1630.1138 3.1381 0.0000 4393.2695 -15533.2872 316.6646 -15516.0553 -15514.2813 315.1916 PRESSURE: 272050 0 0 0 0 0 0 0 0 0 GPRESSURE: 272050 0 0 0 0 0 0 0 0 0 PRESSAVG: 272050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272050 0 0 0 0 0 0 0 0 0 ENERGY: 272050 249.7704 710.3872 300.9662 42.7408 -22751.0936 1602.4179 1.9607 0.0000 4311.7008 -15531.1495 310.7852 -15513.0850 -15514.4347 313.9392 PRESSURE: 272100 0 0 0 0 0 0 0 0 0 GPRESSURE: 272100 0 0 0 0 0 0 0 0 0 PRESSAVG: 272100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272100 0 0 0 0 0 0 0 0 0 ENERGY: 272100 230.6642 693.9639 313.1482 39.3922 -22735.8401 1637.9130 4.1854 0.0000 4284.8784 -15531.6949 308.8518 -15513.7471 -15514.5415 312.2705 PRESSURE: 272150 0 0 0 0 0 0 0 0 0 GPRESSURE: 272150 0 0 0 0 0 0 0 0 0 PRESSAVG: 272150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272150 0 0 0 0 0 0 0 0 0 ENERGY: 272150 238.9175 685.0562 302.9941 33.5870 -22717.6422 1576.2872 4.9148 0.0000 4343.2071 -15532.6782 313.0561 -15514.9875 -15514.5547 310.8071 PRESSURE: 272200 0 0 0 0 0 0 0 0 0 GPRESSURE: 272200 0 0 0 0 0 0 0 0 0 PRESSAVG: 272200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272200 0 0 0 0 0 0 0 0 0 ENERGY: 272200 208.0748 690.7489 304.8456 44.2075 -22693.4582 1509.6648 1.9280 0.0000 4400.4698 -15533.5188 317.1836 -15516.2624 -15514.7991 311.7698 PRESSURE: 272250 0 0 0 0 0 0 0 0 0 GPRESSURE: 272250 0 0 0 0 0 0 0 0 0 PRESSAVG: 272250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272250 0 0 0 0 0 0 0 0 0 ENERGY: 272250 221.6688 681.2334 301.6757 42.1804 -22868.5139 1699.8036 3.5038 0.0000 4385.2512 -15533.1970 316.0866 -15515.6967 -15514.8211 313.7436 PRESSURE: 272300 0 0 0 0 0 0 0 0 0 GPRESSURE: 272300 0 0 0 0 0 0 0 0 0 PRESSAVG: 272300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272300 0 0 0 0 0 0 0 0 0 ENERGY: 272300 232.6832 689.3732 298.6676 40.3973 -22776.4445 1587.6626 7.5220 0.0000 4387.5411 -15532.5976 316.2517 -15514.7216 -15515.1825 314.0736 PRESSURE: 272350 0 0 0 0 0 0 0 0 0 GPRESSURE: 272350 0 0 0 0 0 0 0 0 0 PRESSAVG: 272350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272350 0 0 0 0 0 0 0 0 0 ENERGY: 272350 210.0107 698.5817 309.3551 40.0148 -22801.2093 1601.0226 4.0942 0.0000 4404.5749 -15533.5552 317.4795 -15516.1566 -15514.4351 316.3533 PRESSURE: 272400 0 0 0 0 0 0 0 0 0 GPRESSURE: 272400 0 0 0 0 0 0 0 0 0 PRESSAVG: 272400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272400 0 0 0 0 0 0 0 0 0 ENERGY: 272400 253.4337 707.4139 297.2296 43.6775 -22878.9398 1685.6740 2.6395 0.0000 4357.0253 -15531.8462 314.0521 -15513.5850 -15514.5702 315.7173 PRESSURE: 272450 0 0 0 0 0 0 0 0 0 GPRESSURE: 272450 0 0 0 0 0 0 0 0 0 PRESSAVG: 272450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272450 0 0 0 0 0 0 0 0 0 ENERGY: 272450 207.5761 708.0197 307.0546 42.7738 -22738.9903 1636.1477 4.0497 0.0000 4300.2029 -15533.1658 309.9564 -15515.4584 -15514.2688 311.8761 PRESSURE: 272500 0 0 0 0 0 0 0 0 0 GPRESSURE: 272500 0 0 0 0 0 0 0 0 0 PRESSAVG: 272500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272500 0 0 0 0 0 0 0 0 0 TIMING: 272500 CPU: 38703.8, 0.142012/step Wall: 38745.2, 0.142634/step, 9.01371 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 272500 236.6156 714.8430 316.8471 46.1445 -22854.0355 1647.3707 6.9514 0.0000 4353.0084 -15532.2547 313.7626 -15514.1727 -15514.3491 314.0451 PRESSURE: 272550 0 0 0 0 0 0 0 0 0 GPRESSURE: 272550 0 0 0 0 0 0 0 0 0 PRESSAVG: 272550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272550 0 0 0 0 0 0 0 0 0 ENERGY: 272550 226.7591 719.8318 294.1570 47.0805 -22778.6324 1556.7089 3.9003 0.0000 4397.6399 -15532.5547 316.9796 -15514.6688 -15514.3554 314.9351 PRESSURE: 272600 0 0 0 0 0 0 0 0 0 GPRESSURE: 272600 0 0 0 0 0 0 0 0 0 PRESSAVG: 272600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272600 0 0 0 0 0 0 0 0 0 ENERGY: 272600 250.7095 705.5678 294.1635 47.8997 -22813.4243 1569.5166 3.2684 0.0000 4409.7461 -15532.5527 317.8522 -15514.3079 -15514.5118 315.1713 PRESSURE: 272650 0 0 0 0 0 0 0 0 0 GPRESSURE: 272650 0 0 0 0 0 0 0 0 0 PRESSAVG: 272650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272650 0 0 0 0 0 0 0 0 0 ENERGY: 272650 244.2849 730.2545 296.2046 40.1506 -22764.3532 1578.8013 5.4573 0.0000 4337.0656 -15532.1345 312.6134 -15513.7213 -15514.2301 314.1832 PRESSURE: 272700 0 0 0 0 0 0 0 0 0 GPRESSURE: 272700 0 0 0 0 0 0 0 0 0 PRESSAVG: 272700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272700 0 0 0 0 0 0 0 0 0 ENERGY: 272700 228.4378 734.3045 288.6513 41.5395 -22703.8180 1576.8953 5.3302 0.0000 4296.7542 -15531.9050 309.7078 -15513.4249 -15514.3021 312.2073 PRESSURE: 272750 0 0 0 0 0 0 0 0 0 GPRESSURE: 272750 0 0 0 0 0 0 0 0 0 PRESSAVG: 272750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272750 0 0 0 0 0 0 0 0 0 ENERGY: 272750 236.9526 705.3124 308.6676 37.5932 -22759.2568 1622.3540 4.0331 0.0000 4312.2528 -15532.0911 310.8249 -15513.8339 -15514.4849 312.7843 PRESSURE: 272800 0 0 0 0 0 0 0 0 0 GPRESSURE: 272800 0 0 0 0 0 0 0 0 0 PRESSAVG: 272800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272800 0 0 0 0 0 0 0 0 0 ENERGY: 272800 236.5816 730.5927 298.1029 35.0717 -22741.1552 1584.3924 4.2046 0.0000 4321.4362 -15530.7731 311.4869 -15512.2844 -15513.9611 313.4890 PRESSURE: 272850 0 0 0 0 0 0 0 0 0 GPRESSURE: 272850 0 0 0 0 0 0 0 0 0 PRESSAVG: 272850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272850 0 0 0 0 0 0 0 0 0 ENERGY: 272850 233.9107 714.8805 300.8882 42.0542 -22807.0758 1681.1721 3.0259 0.0000 4299.4649 -15531.6793 309.9032 -15513.3920 -15514.5478 314.2114 PRESSURE: 272900 0 0 0 0 0 0 0 0 0 GPRESSURE: 272900 0 0 0 0 0 0 0 0 0 PRESSAVG: 272900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272900 0 0 0 0 0 0 0 0 0 ENERGY: 272900 232.8062 689.3993 294.6241 35.6571 -22802.9131 1624.9352 3.7909 0.0000 4389.3879 -15532.3124 316.3848 -15514.1566 -15514.5076 314.3588 PRESSURE: 272950 0 0 0 0 0 0 0 0 0 GPRESSURE: 272950 0 0 0 0 0 0 0 0 0 PRESSAVG: 272950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272950 0 0 0 0 0 0 0 0 0 ENERGY: 272950 229.7822 731.9505 296.2009 36.7440 -22735.5589 1569.2358 1.4645 0.0000 4338.3009 -15531.8801 312.7025 -15513.6333 -15514.3805 313.8800 PRESSURE: 273000 0 0 0 0 0 0 0 0 0 GPRESSURE: 273000 0 0 0 0 0 0 0 0 0 PRESSAVG: 273000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273000 0 0 0 0 0 0 0 0 0 TIMING: 273000 CPU: 38774.5, 0.141255/step Wall: 38815.8, 0.141234/step, 8.90557 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 273000 234.5780 743.8776 288.0455 40.9181 -22844.6699 1641.6494 2.4761 0.0000 4361.4885 -15531.6367 314.3738 -15513.0932 -15515.0127 313.1428 PRESSURE: 273050 0 0 0 0 0 0 0 0 0 GPRESSURE: 273050 0 0 0 0 0 0 0 0 0 PRESSAVG: 273050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273050 0 0 0 0 0 0 0 0 0 ENERGY: 273050 224.4261 723.0986 297.2368 48.6062 -22845.9534 1684.3936 6.0150 0.0000 4330.2288 -15531.9485 312.1206 -15513.6402 -15514.2142 317.9973 PRESSURE: 273100 0 0 0 0 0 0 0 0 0 GPRESSURE: 273100 0 0 0 0 0 0 0 0 0 PRESSAVG: 273100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273100 0 0 0 0 0 0 0 0 0 ENERGY: 273100 233.0967 732.6458 300.6232 44.8448 -22787.9909 1568.6666 7.1850 0.0000 4368.6399 -15532.2889 314.8893 -15514.0943 -15514.5548 314.2748 PRESSURE: 273150 0 0 0 0 0 0 0 0 0 GPRESSURE: 273150 0 0 0 0 0 0 0 0 0 PRESSAVG: 273150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273150 0 0 0 0 0 0 0 0 0 ENERGY: 273150 222.4240 723.9053 296.4584 46.5367 -22738.4778 1547.8269 11.3622 0.0000 4358.3886 -15531.5759 314.1504 -15513.3868 -15514.0934 314.9595 PRESSURE: 273200 0 0 0 0 0 0 0 0 0 GPRESSURE: 273200 0 0 0 0 0 0 0 0 0 PRESSAVG: 273200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273200 0 0 0 0 0 0 0 0 0 ENERGY: 273200 238.6660 691.8010 292.0060 40.9782 -22764.2172 1636.2896 8.1434 0.0000 4324.3271 -15532.0060 311.6952 -15513.9050 -15514.2862 312.4140 PRESSURE: 273250 0 0 0 0 0 0 0 0 0 GPRESSURE: 273250 0 0 0 0 0 0 0 0 0 PRESSAVG: 273250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273250 0 0 0 0 0 0 0 0 0 ENERGY: 273250 235.4913 675.0308 303.1503 39.1556 -22707.8565 1597.8513 2.0205 0.0000 4324.1014 -15531.0552 311.6790 -15512.6243 -15514.5194 314.2132 PRESSURE: 273300 0 0 0 0 0 0 0 0 0 GPRESSURE: 273300 0 0 0 0 0 0 0 0 0 PRESSAVG: 273300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273300 0 0 0 0 0 0 0 0 0 ENERGY: 273300 225.0583 717.1779 294.3486 47.3889 -22758.9029 1582.7488 2.7440 0.0000 4355.3628 -15534.0736 313.9323 -15516.4790 -15514.9395 311.0780 PRESSURE: 273350 0 0 0 0 0 0 0 0 0 GPRESSURE: 273350 0 0 0 0 0 0 0 0 0 PRESSAVG: 273350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273350 0 0 0 0 0 0 0 0 0 ENERGY: 273350 232.5474 713.0077 291.8479 44.6580 -22903.5442 1696.9064 5.8779 0.0000 4384.9897 -15533.7091 316.0678 -15515.8943 -15514.1931 313.1663 PRESSURE: 273400 0 0 0 0 0 0 0 0 0 GPRESSURE: 273400 0 0 0 0 0 0 0 0 0 PRESSAVG: 273400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273400 0 0 0 0 0 0 0 0 0 ENERGY: 273400 210.7786 721.0354 299.5477 37.0296 -22854.1922 1679.8974 4.2621 0.0000 4369.1977 -15532.4436 314.9295 -15514.0835 -15514.3060 317.3309 PRESSURE: 273450 0 0 0 0 0 0 0 0 0 GPRESSURE: 273450 0 0 0 0 0 0 0 0 0 PRESSAVG: 273450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273450 0 0 0 0 0 0 0 0 0 ENERGY: 273450 205.3966 703.8558 300.7556 39.0427 -22791.2639 1648.2388 5.6961 0.0000 4355.6404 -15532.6379 313.9523 -15514.3861 -15514.1391 314.3555 PRESSURE: 273500 0 0 0 0 0 0 0 0 0 GPRESSURE: 273500 0 0 0 0 0 0 0 0 0 PRESSAVG: 273500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273500 0 0 0 0 0 0 0 0 0 TIMING: 273500 CPU: 38845.3, 0.141602/step Wall: 38886.6, 0.141582/step, 8.90787 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 273500 213.5791 708.0545 294.8172 44.5401 -22875.8919 1742.4538 3.1245 0.0000 4336.9342 -15532.3885 312.6040 -15513.9412 -15514.2521 315.4231 PRESSURE: 273550 0 0 0 0 0 0 0 0 0 GPRESSURE: 273550 0 0 0 0 0 0 0 0 0 PRESSAVG: 273550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273550 0 0 0 0 0 0 0 0 0 ENERGY: 273550 237.3288 691.1168 294.5746 40.4538 -22776.8094 1615.3917 4.1172 0.0000 4360.4807 -15533.3459 314.3012 -15515.5500 -15514.2246 314.5844 PRESSURE: 273600 0 0 0 0 0 0 0 0 0 GPRESSURE: 273600 0 0 0 0 0 0 0 0 0 PRESSAVG: 273600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273600 0 0 0 0 0 0 0 0 0 ENERGY: 273600 225.4980 687.5361 293.9873 39.8474 -22617.2176 1521.1167 6.7176 0.0000 4309.3633 -15533.1511 310.6167 -15515.3625 -15514.1859 312.3841 PRESSURE: 273650 0 0 0 0 0 0 0 0 0 GPRESSURE: 273650 0 0 0 0 0 0 0 0 0 PRESSAVG: 273650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273650 0 0 0 0 0 0 0 0 0 ENERGY: 273650 219.6889 730.9635 303.1749 47.1457 -22681.4408 1520.7610 4.9958 0.0000 4323.2574 -15531.4535 311.6181 -15513.1773 -15514.4500 310.3865 PRESSURE: 273700 0 0 0 0 0 0 0 0 0 GPRESSURE: 273700 0 0 0 0 0 0 0 0 0 PRESSAVG: 273700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273700 0 0 0 0 0 0 0 0 0 ENERGY: 273700 217.0865 692.7753 309.2765 39.9967 -22714.6593 1572.4218 3.7821 0.0000 4345.6659 -15533.6545 313.2333 -15516.1292 -15514.5981 312.2834 PRESSURE: 273750 0 0 0 0 0 0 0 0 0 GPRESSURE: 273750 0 0 0 0 0 0 0 0 0 PRESSAVG: 273750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273750 0 0 0 0 0 0 0 0 0 ENERGY: 273750 229.2910 711.6900 290.3563 40.2592 -22678.9429 1568.4359 2.6288 0.0000 4304.0760 -15532.2057 310.2356 -15514.1175 -15514.8367 310.1253 PRESSURE: 273800 0 0 0 0 0 0 0 0 0 GPRESSURE: 273800 0 0 0 0 0 0 0 0 0 PRESSAVG: 273800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273800 0 0 0 0 0 0 0 0 0 ENERGY: 273800 230.5598 720.9864 304.9230 47.0163 -22689.5961 1584.1585 6.4504 0.0000 4263.9181 -15531.5837 307.3410 -15513.3145 -15514.2618 311.1851 PRESSURE: 273850 0 0 0 0 0 0 0 0 0 GPRESSURE: 273850 0 0 0 0 0 0 0 0 0 PRESSAVG: 273850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273850 0 0 0 0 0 0 0 0 0 ENERGY: 273850 220.8625 700.3595 304.6573 40.9826 -22765.5521 1563.9884 5.6400 0.0000 4397.0070 -15532.0548 316.9340 -15513.8239 -15514.7019 311.6554 PRESSURE: 273900 0 0 0 0 0 0 0 0 0 GPRESSURE: 273900 0 0 0 0 0 0 0 0 0 PRESSAVG: 273900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273900 0 0 0 0 0 0 0 0 0 ENERGY: 273900 229.6359 686.1927 297.4933 48.3385 -22748.1134 1571.0434 2.8479 0.0000 4379.4602 -15533.1015 315.6692 -15515.2342 -15514.8026 314.9741 PRESSURE: 273950 0 0 0 0 0 0 0 0 0 GPRESSURE: 273950 0 0 0 0 0 0 0 0 0 PRESSAVG: 273950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273950 0 0 0 0 0 0 0 0 0 ENERGY: 273950 230.1268 692.1746 295.2817 38.7912 -22708.5231 1605.3862 3.1603 0.0000 4310.4474 -15533.1549 310.6948 -15515.3488 -15514.2925 312.6614 PRESSURE: 274000 0 0 0 0 0 0 0 0 0 GPRESSURE: 274000 0 0 0 0 0 0 0 0 0 PRESSAVG: 274000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274000 0 0 0 0 0 0 0 0 0 TIMING: 274000 CPU: 38915.8, 0.141087/step Wall: 38957.1, 0.141066/step, 8.85583 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 274000 232.2569 650.2043 300.0052 43.6152 -22853.9845 1663.5208 2.4061 0.0000 4428.4279 -15533.5480 319.1988 -15515.8367 -15514.5256 314.2875 PRESSURE: 274050 0 0 0 0 0 0 0 0 0 GPRESSURE: 274050 0 0 0 0 0 0 0 0 0 PRESSAVG: 274050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274050 0 0 0 0 0 0 0 0 0 ENERGY: 274050 220.2021 675.5805 317.1402 37.2017 -22759.6947 1604.3098 3.3262 0.0000 4368.7874 -15533.1469 314.8999 -15515.3027 -15514.5267 313.1419 PRESSURE: 274100 0 0 0 0 0 0 0 0 0 GPRESSURE: 274100 0 0 0 0 0 0 0 0 0 PRESSAVG: 274100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274100 0 0 0 0 0 0 0 0 0 ENERGY: 274100 217.4063 715.8589 303.9923 47.4874 -22687.7248 1530.6412 2.0806 0.0000 4338.2346 -15532.0235 312.6977 -15514.1564 -15513.9099 316.6926 PRESSURE: 274150 0 0 0 0 0 0 0 0 0 GPRESSURE: 274150 0 0 0 0 0 0 0 0 0 PRESSAVG: 274150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274150 0 0 0 0 0 0 0 0 0 ENERGY: 274150 221.0252 675.6634 300.5678 42.5582 -22685.5156 1502.1400 3.5096 0.0000 4406.5291 -15533.5223 317.6203 -15516.1393 -15514.5039 313.1382 PRESSURE: 274200 0 0 0 0 0 0 0 0 0 GPRESSURE: 274200 0 0 0 0 0 0 0 0 0 PRESSAVG: 274200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274200 0 0 0 0 0 0 0 0 0 ENERGY: 274200 236.2584 695.6697 290.7214 40.1985 -22684.7177 1535.2590 4.4279 0.0000 4350.1290 -15532.0537 313.5550 -15514.0669 -15514.2904 312.3907 PRESSURE: 274250 0 0 0 0 0 0 0 0 0 GPRESSURE: 274250 0 0 0 0 0 0 0 0 0 PRESSAVG: 274250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274250 0 0 0 0 0 0 0 0 0 ENERGY: 274250 227.8922 673.5694 310.3790 46.5118 -22677.5973 1528.2528 4.4821 0.0000 4353.2833 -15533.2266 313.7824 -15515.5017 -15514.5177 315.5300 PRESSURE: 274300 0 0 0 0 0 0 0 0 0 GPRESSURE: 274300 0 0 0 0 0 0 0 0 0 PRESSAVG: 274300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274300 0 0 0 0 0 0 0 0 0 ENERGY: 274300 245.9542 687.0307 292.7192 43.3006 -22789.5985 1614.6934 3.4317 0.0000 4370.3302 -15532.1385 315.0111 -15513.9230 -15514.7756 311.1081 PRESSURE: 274350 0 0 0 0 0 0 0 0 0 GPRESSURE: 274350 0 0 0 0 0 0 0 0 0 PRESSAVG: 274350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274350 0 0 0 0 0 0 0 0 0 ENERGY: 274350 229.0297 684.9920 311.8075 39.6377 -22695.3857 1554.2090 7.0504 0.0000 4335.5264 -15533.1330 312.5025 -15515.2283 -15514.5995 313.2092 PRESSURE: 274400 0 0 0 0 0 0 0 0 0 GPRESSURE: 274400 0 0 0 0 0 0 0 0 0 PRESSAVG: 274400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274400 0 0 0 0 0 0 0 0 0 ENERGY: 274400 236.9759 717.7538 286.7355 41.6516 -22732.1494 1586.4120 5.6778 0.0000 4323.7006 -15533.2422 311.6501 -15515.3852 -15514.7389 311.6795 PRESSURE: 274450 0 0 0 0 0 0 0 0 0 GPRESSURE: 274450 0 0 0 0 0 0 0 0 0 PRESSAVG: 274450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274450 0 0 0 0 0 0 0 0 0 ENERGY: 274450 218.5457 719.1305 310.3924 42.7139 -22862.6397 1693.6287 7.8434 0.0000 4337.9579 -15532.4271 312.6778 -15514.1887 -15514.9445 314.0015 PRESSURE: 274500 0 0 0 0 0 0 0 0 0 GPRESSURE: 274500 0 0 0 0 0 0 0 0 0 PRESSAVG: 274500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274500 0 0 0 0 0 0 0 0 0 TIMING: 274500 CPU: 38987.1, 0.142512/step Wall: 39028.7, 0.143155/step, 8.9671 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 274500 234.5392 732.4903 302.7702 40.8507 -22792.6188 1566.0313 1.8394 0.0000 4382.0766 -15532.0211 315.8578 -15513.6669 -15514.4465 315.8069 PRESSURE: 274550 0 0 0 0 0 0 0 0 0 GPRESSURE: 274550 0 0 0 0 0 0 0 0 0 PRESSAVG: 274550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274550 0 0 0 0 0 0 0 0 0 ENERGY: 274550 255.8951 718.3599 290.4892 36.5162 -22706.0305 1560.0795 8.8540 0.0000 4304.3984 -15531.4383 310.2588 -15512.7175 -15514.7004 314.1943 PRESSURE: 274600 0 0 0 0 0 0 0 0 0 GPRESSURE: 274600 0 0 0 0 0 0 0 0 0 PRESSAVG: 274600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274600 0 0 0 0 0 0 0 0 0 ENERGY: 274600 259.1557 661.4243 315.0286 40.4630 -22877.2852 1661.2863 8.8567 0.0000 4397.5350 -15533.5356 316.9720 -15515.4429 -15514.5863 314.9039 PRESSURE: 274650 0 0 0 0 0 0 0 0 0 GPRESSURE: 274650 0 0 0 0 0 0 0 0 0 PRESSAVG: 274650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274650 0 0 0 0 0 0 0 0 0 ENERGY: 274650 224.7319 700.4670 311.4372 37.9484 -22740.2938 1624.6675 3.8533 0.0000 4304.1292 -15533.0592 310.2394 -15514.8959 -15514.2977 313.2861 PRESSURE: 274700 0 0 0 0 0 0 0 0 0 GPRESSURE: 274700 0 0 0 0 0 0 0 0 0 PRESSAVG: 274700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274700 0 0 0 0 0 0 0 0 0 ENERGY: 274700 237.8649 694.5077 311.1913 39.6125 -22714.9274 1614.6347 4.7114 0.0000 4280.1454 -15532.2594 308.5107 -15514.0499 -15513.9082 311.5909 PRESSURE: 274750 0 0 0 0 0 0 0 0 0 GPRESSURE: 274750 0 0 0 0 0 0 0 0 0 PRESSAVG: 274750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274750 0 0 0 0 0 0 0 0 0 ENERGY: 274750 250.8163 714.7620 325.5561 43.0664 -22789.8273 1530.5923 5.0660 0.0000 4387.3444 -15532.6239 316.2375 -15514.1482 -15514.9561 313.8941 PRESSURE: 274800 0 0 0 0 0 0 0 0 0 GPRESSURE: 274800 0 0 0 0 0 0 0 0 0 PRESSAVG: 274800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274800 0 0 0 0 0 0 0 0 0 ENERGY: 274800 243.5589 717.1469 303.8470 40.9401 -22738.7269 1594.3529 4.4474 0.0000 4302.1275 -15532.3062 310.0951 -15513.7371 -15514.2241 312.9693 PRESSURE: 274850 0 0 0 0 0 0 0 0 0 GPRESSURE: 274850 0 0 0 0 0 0 0 0 0 PRESSAVG: 274850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274850 0 0 0 0 0 0 0 0 0 ENERGY: 274850 253.5096 718.4365 291.7839 41.2872 -22843.9512 1640.5511 4.8092 0.0000 4360.4325 -15533.1412 314.2977 -15514.6408 -15514.6055 313.6708 PRESSURE: 274900 0 0 0 0 0 0 0 0 0 GPRESSURE: 274900 0 0 0 0 0 0 0 0 0 PRESSAVG: 274900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274900 0 0 0 0 0 0 0 0 0 ENERGY: 274900 244.1451 717.3483 290.0423 34.3562 -22760.4488 1571.8858 6.9539 0.0000 4363.3747 -15532.3426 314.5098 -15513.7356 -15514.0966 314.6705 PRESSURE: 274950 0 0 0 0 0 0 0 0 0 GPRESSURE: 274950 0 0 0 0 0 0 0 0 0 PRESSAVG: 274950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274950 0 0 0 0 0 0 0 0 0 ENERGY: 274950 246.4921 693.1631 284.5194 40.5399 -22843.7135 1655.0623 4.7540 0.0000 4387.0800 -15532.1027 316.2184 -15513.5178 -15514.3060 316.1586 PRESSURE: 275000 0 0 0 0 0 0 0 0 0 GPRESSURE: 275000 0 0 0 0 0 0 0 0 0 PRESSAVG: 275000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275000 0 0 0 0 0 0 0 0 0 TIMING: 275000 CPU: 39058.3, 0.142394/step Wall: 39099.9, 0.142374/step, 8.89838 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 275000 248.0559 682.6167 300.2305 41.2900 -22865.0854 1614.1562 3.7237 0.0000 4442.0462 -15532.9662 320.1804 -15514.5571 -15514.5996 317.9676 PRESSURE: 275050 0 0 0 0 0 0 0 0 0 GPRESSURE: 275050 0 0 0 0 0 0 0 0 0 PRESSAVG: 275050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275050 0 0 0 0 0 0 0 0 0 ENERGY: 275050 263.9884 695.5046 299.9709 45.8854 -22745.9199 1549.2116 5.4428 0.0000 4353.3926 -15532.5236 313.7903 -15514.1656 -15514.3007 315.2195 PRESSURE: 275100 0 0 0 0 0 0 0 0 0 GPRESSURE: 275100 0 0 0 0 0 0 0 0 0 PRESSAVG: 275100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275100 0 0 0 0 0 0 0 0 0 ENERGY: 275100 206.9921 745.8406 309.4841 43.6739 -22780.7261 1591.7960 10.0892 0.0000 4341.2337 -15531.6165 312.9139 -15513.0601 -15514.1736 315.1000 PRESSURE: 275150 0 0 0 0 0 0 0 0 0 GPRESSURE: 275150 0 0 0 0 0 0 0 0 0 PRESSAVG: 275150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275150 0 0 0 0 0 0 0 0 0 ENERGY: 275150 243.8098 700.5125 302.0454 47.3333 -22954.9682 1727.0229 6.4682 0.0000 4394.5944 -15533.1816 316.7601 -15514.8302 -15514.8949 314.6829 PRESSURE: 275200 0 0 0 0 0 0 0 0 0 GPRESSURE: 275200 0 0 0 0 0 0 0 0 0 PRESSAVG: 275200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275200 0 0 0 0 0 0 0 0 0 ENERGY: 275200 251.5904 716.9610 313.1922 39.7108 -22787.4125 1628.0314 3.8865 0.0000 4302.0727 -15531.9675 310.0912 -15513.2241 -15514.3948 313.9815 PRESSURE: 275250 0 0 0 0 0 0 0 0 0 GPRESSURE: 275250 0 0 0 0 0 0 0 0 0 PRESSAVG: 275250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275250 0 0 0 0 0 0 0 0 0 ENERGY: 275250 234.6860 677.5165 305.4048 45.5683 -22699.0981 1538.7674 3.9660 0.0000 4359.3024 -15533.8866 314.2163 -15515.8703 -15514.3746 313.5697 PRESSURE: 275300 0 0 0 0 0 0 0 0 0 GPRESSURE: 275300 0 0 0 0 0 0 0 0 0 PRESSAVG: 275300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275300 0 0 0 0 0 0 0 0 0 ENERGY: 275300 219.6739 723.5054 317.6202 39.6289 -22656.4383 1526.1829 4.0355 0.0000 4293.3880 -15532.4034 309.4652 -15513.9318 -15514.1442 312.6272 PRESSURE: 275350 0 0 0 0 0 0 0 0 0 GPRESSURE: 275350 0 0 0 0 0 0 0 0 0 PRESSAVG: 275350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275350 0 0 0 0 0 0 0 0 0 ENERGY: 275350 232.9441 729.5681 292.0937 34.3511 -22844.8532 1628.9999 5.6981 0.0000 4389.1496 -15532.0488 316.3676 -15513.4362 -15514.5987 316.4787 PRESSURE: 275400 0 0 0 0 0 0 0 0 0 GPRESSURE: 275400 0 0 0 0 0 0 0 0 0 PRESSAVG: 275400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275400 0 0 0 0 0 0 0 0 0 ENERGY: 275400 245.3392 699.3589 309.7207 37.1617 -22855.8951 1616.0325 2.5119 0.0000 4412.6006 -15533.1696 318.0580 -15514.7787 -15514.6314 316.1180 PRESSURE: 275450 0 0 0 0 0 0 0 0 0 GPRESSURE: 275450 0 0 0 0 0 0 0 0 0 PRESSAVG: 275450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275450 0 0 0 0 0 0 0 0 0 ENERGY: 275450 249.1035 706.0485 313.9581 45.9105 -22711.5299 1522.7016 3.5719 0.0000 4338.4104 -15531.8253 312.7104 -15513.3164 -15514.3188 315.2920 PRESSURE: 275500 0 0 0 0 0 0 0 0 0 GPRESSURE: 275500 0 0 0 0 0 0 0 0 0 PRESSAVG: 275500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275500 0 0 0 0 0 0 0 0 0 TIMING: 275500 CPU: 39129.3, 0.141992/step Wall: 39170.8, 0.141973/step, 8.85358 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 275500 238.2123 696.9463 310.6247 45.7010 -22781.9799 1555.7121 5.4628 0.0000 4394.8135 -15534.5073 316.7759 -15516.6920 -15514.6144 314.7812 PRESSURE: 275550 0 0 0 0 0 0 0 0 0 GPRESSURE: 275550 0 0 0 0 0 0 0 0 0 PRESSAVG: 275550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275550 0 0 0 0 0 0 0 0 0 ENERGY: 275550 227.3520 705.9704 291.9300 41.3062 -22855.0716 1649.9923 1.4564 0.0000 4404.1083 -15532.9561 317.4458 -15514.5236 -15514.3515 316.8284 PRESSURE: 275600 0 0 0 0 0 0 0 0 0 GPRESSURE: 275600 0 0 0 0 0 0 0 0 0 PRESSAVG: 275600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275600 0 0 0 0 0 0 0 0 0 ENERGY: 275600 243.0396 688.8303 315.5520 49.9722 -22664.6575 1496.4304 4.9783 0.0000 4333.3147 -15532.5401 312.3431 -15514.0821 -15514.5688 313.5853 PRESSURE: 275650 0 0 0 0 0 0 0 0 0 GPRESSURE: 275650 0 0 0 0 0 0 0 0 0 PRESSAVG: 275650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275650 0 0 0 0 0 0 0 0 0 ENERGY: 275650 229.6157 708.0714 293.2330 36.3781 -23018.1028 1774.5770 6.5167 0.0000 4435.2678 -15534.4431 319.6918 -15516.1499 -15514.8398 313.3033 PRESSURE: 275700 0 0 0 0 0 0 0 0 0 GPRESSURE: 275700 0 0 0 0 0 0 0 0 0 PRESSAVG: 275700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275700 0 0 0 0 0 0 0 0 0 ENERGY: 275700 251.3752 684.6710 302.0174 41.3653 -22936.6575 1704.5728 4.8937 0.0000 4414.2877 -15533.4743 318.1796 -15514.9865 -15513.9113 316.6843 PRESSURE: 275750 0 0 0 0 0 0 0 0 0 GPRESSURE: 275750 0 0 0 0 0 0 0 0 0 PRESSAVG: 275750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275750 0 0 0 0 0 0 0 0 0 ENERGY: 275750 239.7595 736.6023 310.2710 39.7362 -22850.7944 1589.5795 3.5885 0.0000 4398.9516 -15532.3058 317.0741 -15513.8498 -15514.0473 316.4043 PRESSURE: 275800 0 0 0 0 0 0 0 0 0 GPRESSURE: 275800 0 0 0 0 0 0 0 0 0 PRESSAVG: 275800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275800 0 0 0 0 0 0 0 0 0 ENERGY: 275800 227.5206 715.2962 298.5549 44.0610 -22864.4581 1632.0054 5.8300 0.0000 4408.9360 -15532.2540 317.7938 -15513.9217 -15514.2221 317.8218 PRESSURE: 275850 0 0 0 0 0 0 0 0 0 GPRESSURE: 275850 0 0 0 0 0 0 0 0 0 PRESSAVG: 275850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275850 0 0 0 0 0 0 0 0 0 ENERGY: 275850 219.8694 725.2471 295.5318 37.3322 -22836.1236 1659.1548 2.8543 0.0000 4363.8264 -15532.3076 314.5423 -15514.1190 -15514.1332 319.0038 PRESSURE: 275900 0 0 0 0 0 0 0 0 0 GPRESSURE: 275900 0 0 0 0 0 0 0 0 0 PRESSAVG: 275900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275900 0 0 0 0 0 0 0 0 0 ENERGY: 275900 247.7588 706.3709 308.5006 43.1280 -22841.9927 1640.5465 1.7509 0.0000 4361.3730 -15532.5639 314.3655 -15514.2788 -15514.6357 315.4430 PRESSURE: 275950 0 0 0 0 0 0 0 0 0 GPRESSURE: 275950 0 0 0 0 0 0 0 0 0 PRESSAVG: 275950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275950 0 0 0 0 0 0 0 0 0 ENERGY: 275950 232.6604 734.4385 291.6996 37.8550 -22698.6595 1517.8545 3.0951 0.0000 4349.2805 -15531.7759 313.4939 -15513.4426 -15514.3493 314.2580 PRESSURE: 276000 0 0 0 0 0 0 0 0 0 GPRESSURE: 276000 0 0 0 0 0 0 0 0 0 PRESSAVG: 276000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276000 0 0 0 0 0 0 0 0 0 TIMING: 276000 CPU: 39200.5, 0.142404/step Wall: 39242, 0.142383/step, 8.8594 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 276000 252.4410 738.8550 311.7855 39.5805 -22689.8885 1539.9835 4.0652 0.0000 4272.2452 -15530.9325 307.9412 -15512.6002 -15513.6940 313.5524 PRESSURE: 276050 0 0 0 0 0 0 0 0 0 GPRESSURE: 276050 0 0 0 0 0 0 0 0 0 PRESSAVG: 276050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276050 0 0 0 0 0 0 0 0 0 ENERGY: 276050 230.3595 716.4770 290.3524 34.4900 -22725.5131 1568.5191 4.3172 0.0000 4347.8436 -15533.1543 313.3903 -15515.4050 -15514.2574 311.0297 PRESSURE: 276100 0 0 0 0 0 0 0 0 0 GPRESSURE: 276100 0 0 0 0 0 0 0 0 0 PRESSAVG: 276100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276100 0 0 0 0 0 0 0 0 0 ENERGY: 276100 230.2993 705.7306 298.5539 35.9035 -22712.0377 1556.2118 7.8883 0.0000 4344.3584 -15533.0918 313.1391 -15515.2484 -15514.5233 314.7556 PRESSURE: 276150 0 0 0 0 0 0 0 0 0 GPRESSURE: 276150 0 0 0 0 0 0 0 0 0 PRESSAVG: 276150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276150 0 0 0 0 0 0 0 0 0 ENERGY: 276150 238.0090 660.0029 290.5720 36.8643 -22845.5559 1732.5049 3.9770 0.0000 4351.7428 -15531.8830 313.6714 -15513.5752 -15514.5729 313.2242 PRESSURE: 276200 0 0 0 0 0 0 0 0 0 GPRESSURE: 276200 0 0 0 0 0 0 0 0 0 PRESSAVG: 276200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276200 0 0 0 0 0 0 0 0 0 ENERGY: 276200 219.9175 672.9235 295.0930 42.2902 -22806.8986 1679.0686 4.8160 0.0000 4359.9392 -15532.8506 314.2622 -15514.9635 -15514.5095 313.6375 PRESSURE: 276250 0 0 0 0 0 0 0 0 0 GPRESSURE: 276250 0 0 0 0 0 0 0 0 0 PRESSAVG: 276250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276250 0 0 0 0 0 0 0 0 0 ENERGY: 276250 221.2294 702.3154 293.6029 42.1698 -22705.2112 1573.0321 2.0857 0.0000 4338.6417 -15532.1340 312.7270 -15514.2742 -15514.1276 314.0672 PRESSURE: 276300 0 0 0 0 0 0 0 0 0 GPRESSURE: 276300 0 0 0 0 0 0 0 0 0 PRESSAVG: 276300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276300 0 0 0 0 0 0 0 0 0 ENERGY: 276300 251.6250 727.7867 292.7116 42.8729 -22674.2108 1559.5794 13.2741 0.0000 4254.9797 -15531.3815 306.6967 -15513.2179 -15514.1029 311.8210 PRESSURE: 276350 0 0 0 0 0 0 0 0 0 GPRESSURE: 276350 0 0 0 0 0 0 0 0 0 PRESSAVG: 276350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276350 0 0 0 0 0 0 0 0 0 ENERGY: 276350 235.2860 688.7609 290.5277 40.0327 -22861.5825 1679.5356 8.0109 0.0000 4387.1232 -15532.3055 316.2216 -15514.4431 -15514.0748 314.3078 PRESSURE: 276400 0 0 0 0 0 0 0 0 0 GPRESSURE: 276400 0 0 0 0 0 0 0 0 0 PRESSAVG: 276400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276400 0 0 0 0 0 0 0 0 0 ENERGY: 276400 231.7729 670.7349 295.2244 39.8833 -22689.8368 1516.0412 6.7428 0.0000 4396.0897 -15533.3477 316.8679 -15515.9077 -15514.7552 314.9069 PRESSURE: 276450 0 0 0 0 0 0 0 0 0 GPRESSURE: 276450 0 0 0 0 0 0 0 0 0 PRESSAVG: 276450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276450 0 0 0 0 0 0 0 0 0 ENERGY: 276450 221.2883 691.7472 279.1765 44.7531 -22759.8812 1616.0414 6.8131 0.0000 4367.1838 -15532.8778 314.7843 -15515.4079 -15514.1188 312.4058 PRESSURE: 276500 0 0 0 0 0 0 0 0 0 GPRESSURE: 276500 0 0 0 0 0 0 0 0 0 PRESSAVG: 276500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276500 0 0 0 0 0 0 0 0 0 TIMING: 276500 CPU: 39271.3, 0.141692/step Wall: 39313.2, 0.14234/step, 8.83692 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 276500 206.6996 725.5350 291.4153 47.5818 -22817.4699 1682.2541 4.7376 0.0000 4328.1667 -15531.0798 311.9720 -15513.0005 -15514.3922 314.4340 PRESSURE: 276550 0 0 0 0 0 0 0 0 0 GPRESSURE: 276550 0 0 0 0 0 0 0 0 0 PRESSAVG: 276550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276550 0 0 0 0 0 0 0 0 0 ENERGY: 276550 237.7505 648.5025 296.8057 38.2068 -22667.2579 1524.6307 1.9807 0.0000 4385.9985 -15533.3826 316.1405 -15515.7925 -15515.1208 312.5639 PRESSURE: 276600 0 0 0 0 0 0 0 0 0 GPRESSURE: 276600 0 0 0 0 0 0 0 0 0 PRESSAVG: 276600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276600 0 0 0 0 0 0 0 0 0 ENERGY: 276600 212.7996 684.5932 300.9324 42.3578 -22731.1246 1593.1254 6.5780 0.0000 4357.9290 -15532.8091 314.1173 -15515.1995 -15514.1562 313.9733 PRESSURE: 276650 0 0 0 0 0 0 0 0 0 GPRESSURE: 276650 0 0 0 0 0 0 0 0 0 PRESSAVG: 276650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276650 0 0 0 0 0 0 0 0 0 ENERGY: 276650 227.6429 702.1473 302.7394 46.5219 -22703.1411 1543.4584 2.2339 0.0000 4345.5256 -15532.8717 313.2232 -15515.2034 -15514.4881 313.3054 PRESSURE: 276700 0 0 0 0 0 0 0 0 0 GPRESSURE: 276700 0 0 0 0 0 0 0 0 0 PRESSAVG: 276700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276700 0 0 0 0 0 0 0 0 0 ENERGY: 276700 210.0118 736.9989 295.5708 46.8852 -22736.2688 1560.0945 2.1671 0.0000 4353.7883 -15530.7521 313.8188 -15512.7289 -15513.5670 313.6031 PRESSURE: 276750 0 0 0 0 0 0 0 0 0 GPRESSURE: 276750 0 0 0 0 0 0 0 0 0 PRESSAVG: 276750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276750 0 0 0 0 0 0 0 0 0 ENERGY: 276750 231.5425 679.2156 320.3647 47.0424 -22767.4848 1596.1104 1.8266 0.0000 4359.5377 -15531.8448 314.2332 -15514.0304 -15514.3544 313.7557 PRESSURE: 276800 0 0 0 0 0 0 0 0 0 GPRESSURE: 276800 0 0 0 0 0 0 0 0 0 PRESSAVG: 276800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276800 0 0 0 0 0 0 0 0 0 ENERGY: 276800 230.7627 715.3978 297.6230 39.6861 -22819.6402 1622.2090 6.2445 0.0000 4375.3493 -15532.3678 315.3729 -15514.5717 -15514.8384 312.5421 PRESSURE: 276850 0 0 0 0 0 0 0 0 0 GPRESSURE: 276850 0 0 0 0 0 0 0 0 0 PRESSAVG: 276850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276850 0 0 0 0 0 0 0 0 0 ENERGY: 276850 211.0596 702.8356 310.9929 42.8568 -22740.2147 1589.7957 6.6751 0.0000 4343.3732 -15532.6258 313.0681 -15514.7110 -15514.6496 313.7756 PRESSURE: 276900 0 0 0 0 0 0 0 0 0 GPRESSURE: 276900 0 0 0 0 0 0 0 0 0 PRESSAVG: 276900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276900 0 0 0 0 0 0 0 0 0 ENERGY: 276900 226.6067 675.5212 284.5519 42.6596 -22772.0179 1573.3240 4.3147 0.0000 4430.8629 -15534.1769 319.3743 -15516.6463 -15514.6716 314.5893 PRESSURE: 276950 0 0 0 0 0 0 0 0 0 GPRESSURE: 276950 0 0 0 0 0 0 0 0 0 PRESSAVG: 276950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276950 0 0 0 0 0 0 0 0 0 ENERGY: 276950 222.9807 701.8449 299.0734 44.6064 -22766.0700 1660.2773 5.8667 0.0000 4301.1889 -15530.2317 310.0275 -15511.5835 -15513.9058 314.3317 PRESSURE: 277000 0 0 0 0 0 0 0 0 0 GPRESSURE: 277000 0 0 0 0 0 0 0 0 0 PRESSAVG: 277000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277000 0 0 0 0 0 0 0 0 0 TIMING: 277000 CPU: 39342.6, 0.142676/step Wall: 39384.5, 0.14267/step, 8.83762 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 277000 226.5923 687.7821 293.8854 39.7836 -22866.6916 1718.0112 3.8219 0.0000 4363.3714 -15533.4436 314.5095 -15515.6927 -15514.4438 316.0375 PRESSURE: 277050 0 0 0 0 0 0 0 0 0 GPRESSURE: 277050 0 0 0 0 0 0 0 0 0 PRESSAVG: 277050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277050 0 0 0 0 0 0 0 0 0 ENERGY: 277050 225.1615 703.1511 303.2693 41.3543 -22761.6208 1552.8811 4.8594 0.0000 4398.1111 -15532.8330 317.0136 -15515.0619 -15514.2712 315.9929 PRESSURE: 277100 0 0 0 0 0 0 0 0 0 GPRESSURE: 277100 0 0 0 0 0 0 0 0 0 PRESSAVG: 277100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277100 0 0 0 0 0 0 0 0 0 ENERGY: 277100 219.4560 709.5573 317.3247 38.9930 -22771.0359 1543.6055 5.2604 0.0000 4404.0850 -15532.7539 317.4442 -15514.8674 -15514.5808 314.5642 PRESSURE: 277150 0 0 0 0 0 0 0 0 0 GPRESSURE: 277150 0 0 0 0 0 0 0 0 0 PRESSAVG: 277150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277150 0 0 0 0 0 0 0 0 0 ENERGY: 277150 228.5344 697.3613 322.8846 42.6427 -22775.9619 1600.4909 6.8768 0.0000 4344.2504 -15532.9209 313.1313 -15515.1471 -15514.2954 314.3426 PRESSURE: 277200 0 0 0 0 0 0 0 0 0 GPRESSURE: 277200 0 0 0 0 0 0 0 0 0 PRESSAVG: 277200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277200 0 0 0 0 0 0 0 0 0 ENERGY: 277200 236.1704 705.8749 316.0200 41.0066 -22709.5710 1539.0226 4.5647 0.0000 4333.8221 -15533.0897 312.3796 -15515.1623 -15514.8257 310.8787 PRESSURE: 277250 0 0 0 0 0 0 0 0 0 GPRESSURE: 277250 0 0 0 0 0 0 0 0 0 PRESSAVG: 277250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277250 0 0 0 0 0 0 0 0 0 ENERGY: 277250 229.9118 700.3307 285.9717 41.3399 -22801.1067 1587.9764 5.4259 0.0000 4416.5584 -15533.5919 318.3432 -15515.5661 -15514.5632 314.1159 PRESSURE: 277300 0 0 0 0 0 0 0 0 0 GPRESSURE: 277300 0 0 0 0 0 0 0 0 0 PRESSAVG: 277300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277300 0 0 0 0 0 0 0 0 0 ENERGY: 277300 243.9475 714.3602 293.5088 45.0352 -22791.7226 1586.1546 4.9138 0.0000 4372.0374 -15531.7652 315.1342 -15513.6914 -15513.6362 315.8343 PRESSURE: 277350 0 0 0 0 0 0 0 0 0 GPRESSURE: 277350 0 0 0 0 0 0 0 0 0 PRESSAVG: 277350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277350 0 0 0 0 0 0 0 0 0 ENERGY: 277350 229.3276 687.4992 306.9544 45.9291 -22877.3309 1684.3934 4.7535 0.0000 4384.6723 -15533.8014 316.0449 -15515.9566 -15514.4835 314.6992 PRESSURE: 277400 0 0 0 0 0 0 0 0 0 GPRESSURE: 277400 0 0 0 0 0 0 0 0 0 PRESSAVG: 277400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277400 0 0 0 0 0 0 0 0 0 ENERGY: 277400 230.0446 722.7280 285.8612 39.8870 -22729.5675 1512.2270 5.2041 0.0000 4400.0997 -15533.5159 317.1569 -15515.8849 -15514.0116 314.8003 PRESSURE: 277450 0 0 0 0 0 0 0 0 0 GPRESSURE: 277450 0 0 0 0 0 0 0 0 0 PRESSAVG: 277450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277450 0 0 0 0 0 0 0 0 0 ENERGY: 277450 236.4352 725.3074 292.7068 39.2985 -22817.0963 1647.1127 3.4877 0.0000 4340.1978 -15532.5502 312.8392 -15514.2357 -15514.8094 315.7545 PRESSURE: 277500 0 0 0 0 0 0 0 0 0 GPRESSURE: 277500 0 0 0 0 0 0 0 0 0 PRESSAVG: 277500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277500 0 0 0 0 0 0 0 0 0 TIMING: 277500 CPU: 39413.6, 0.14194/step Wall: 39455.5, 0.141919/step, 8.77137 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 277500 216.2094 710.5135 311.7441 36.7326 -22715.8067 1595.4407 4.8971 0.0000 4308.4262 -15531.8430 310.5491 -15513.4528 -15514.1840 312.7338 PRESSURE: 277550 0 0 0 0 0 0 0 0 0 GPRESSURE: 277550 0 0 0 0 0 0 0 0 0 PRESSAVG: 277550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277550 0 0 0 0 0 0 0 0 0 ENERGY: 277550 233.5649 694.7483 299.3481 39.4496 -22798.4794 1616.2665 5.6228 0.0000 4376.1180 -15533.3613 315.4283 -15515.4222 -15514.4519 314.9785 PRESSURE: 277600 0 0 0 0 0 0 0 0 0 GPRESSURE: 277600 0 0 0 0 0 0 0 0 0 PRESSAVG: 277600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277600 0 0 0 0 0 0 0 0 0 ENERGY: 277600 217.2486 706.2054 279.7770 40.4962 -22823.6145 1712.9085 6.0397 0.0000 4328.6620 -15532.2772 312.0077 -15513.7818 -15514.4774 314.4515 PRESSURE: 277650 0 0 0 0 0 0 0 0 0 GPRESSURE: 277650 0 0 0 0 0 0 0 0 0 PRESSAVG: 277650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277650 0 0 0 0 0 0 0 0 0 ENERGY: 277650 242.8511 701.2050 304.4057 36.5123 -22800.2634 1578.9964 6.1261 0.0000 4397.6785 -15532.4883 316.9824 -15514.1865 -15514.3666 313.9478 PRESSURE: 277700 0 0 0 0 0 0 0 0 0 GPRESSURE: 277700 0 0 0 0 0 0 0 0 0 PRESSAVG: 277700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277700 0 0 0 0 0 0 0 0 0 ENERGY: 277700 211.8322 719.5167 298.1252 42.6347 -22718.2078 1562.9779 3.6996 0.0000 4347.0860 -15532.3353 313.3357 -15514.0285 -15514.3397 313.9036 PRESSURE: 277750 0 0 0 0 0 0 0 0 0 GPRESSURE: 277750 0 0 0 0 0 0 0 0 0 PRESSAVG: 277750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277750 0 0 0 0 0 0 0 0 0 ENERGY: 277750 212.9452 704.4072 298.2461 42.7597 -22710.3144 1589.5853 3.8061 0.0000 4324.8309 -15533.7340 311.7316 -15516.0941 -15514.1791 311.3475 PRESSURE: 277800 0 0 0 0 0 0 0 0 0 GPRESSURE: 277800 0 0 0 0 0 0 0 0 0 PRESSAVG: 277800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277800 0 0 0 0 0 0 0 0 0 ENERGY: 277800 233.9763 732.2129 320.2639 42.8783 -22873.6729 1721.6725 4.9239 0.0000 4287.0960 -15530.6491 309.0117 -15511.7754 -15514.3497 311.6174 PRESSURE: 277850 0 0 0 0 0 0 0 0 0 GPRESSURE: 277850 0 0 0 0 0 0 0 0 0 PRESSAVG: 277850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277850 0 0 0 0 0 0 0 0 0 ENERGY: 277850 238.3540 700.5719 311.5625 38.2477 -22816.2141 1646.6437 4.5062 0.0000 4343.8435 -15532.4846 313.1020 -15514.3967 -15514.3922 314.7820 PRESSURE: 277900 0 0 0 0 0 0 0 0 0 GPRESSURE: 277900 0 0 0 0 0 0 0 0 0 PRESSAVG: 277900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277900 0 0 0 0 0 0 0 0 0 ENERGY: 277900 228.4536 725.5833 299.1074 46.3686 -22781.1964 1603.4158 3.5777 0.0000 4341.8494 -15532.8405 312.9582 -15515.0798 -15513.9629 314.9835 PRESSURE: 277950 0 0 0 0 0 0 0 0 0 GPRESSURE: 277950 0 0 0 0 0 0 0 0 0 PRESSAVG: 277950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277950 0 0 0 0 0 0 0 0 0 ENERGY: 277950 220.1114 722.9591 315.4416 42.6362 -22699.3140 1497.0727 3.4695 0.0000 4365.5858 -15532.0377 314.6692 -15513.6900 -15514.8608 311.5352 PRESSURE: 278000 0 0 0 0 0 0 0 0 0 GPRESSURE: 278000 0 0 0 0 0 0 0 0 0 PRESSAVG: 278000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278000 0 0 0 0 0 0 0 0 0 TIMING: 278000 CPU: 39484.8, 0.142338/step Wall: 39526.7, 0.142323/step, 8.77661 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 278000 248.3321 702.7051 314.8817 44.0004 -22909.0846 1742.3206 5.4680 0.0000 4318.1386 -15533.2382 311.2492 -15514.8350 -15514.6612 311.9532 PRESSURE: 278050 0 0 0 0 0 0 0 0 0 GPRESSURE: 278050 0 0 0 0 0 0 0 0 0 PRESSAVG: 278050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278050 0 0 0 0 0 0 0 0 0 ENERGY: 278050 237.4173 728.2124 307.6567 34.8900 -22878.4462 1663.7537 5.3548 0.0000 4369.3702 -15531.7912 314.9419 -15512.9973 -15514.1726 315.0574 PRESSURE: 278100 0 0 0 0 0 0 0 0 0 GPRESSURE: 278100 0 0 0 0 0 0 0 0 0 PRESSAVG: 278100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278100 0 0 0 0 0 0 0 0 0 ENERGY: 278100 235.1453 717.6470 317.3467 44.2083 -22896.1682 1657.0197 4.7782 0.0000 4387.8686 -15532.1544 316.2753 -15513.5680 -15513.9230 317.5185 PRESSURE: 278150 0 0 0 0 0 0 0 0 0 GPRESSURE: 278150 0 0 0 0 0 0 0 0 0 PRESSAVG: 278150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278150 0 0 0 0 0 0 0 0 0 ENERGY: 278150 225.2295 746.1984 307.6500 41.6113 -22835.7112 1640.5215 5.3350 0.0000 4337.7631 -15531.4024 312.6637 -15512.7824 -15513.9247 316.8908 PRESSURE: 278200 0 0 0 0 0 0 0 0 0 GPRESSURE: 278200 0 0 0 0 0 0 0 0 0 PRESSAVG: 278200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278200 0 0 0 0 0 0 0 0 0 ENERGY: 278200 229.4350 711.1651 289.3467 34.5976 -22848.6347 1670.2653 7.0550 0.0000 4373.8639 -15532.9060 315.2658 -15514.7138 -15514.2596 313.1542 PRESSURE: 278250 0 0 0 0 0 0 0 0 0 GPRESSURE: 278250 0 0 0 0 0 0 0 0 0 PRESSAVG: 278250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278250 0 0 0 0 0 0 0 0 0 ENERGY: 278250 260.2571 735.1098 294.7986 38.6635 -22746.9098 1559.9859 5.8752 0.0000 4320.8595 -15531.3603 311.4453 -15512.6274 -15514.4555 314.3378 PRESSURE: 278300 0 0 0 0 0 0 0 0 0 GPRESSURE: 278300 0 0 0 0 0 0 0 0 0 PRESSAVG: 278300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278300 0 0 0 0 0 0 0 0 0 ENERGY: 278300 238.1035 745.0928 289.5159 49.3842 -22734.6835 1518.7799 2.8122 0.0000 4358.2373 -15532.7578 314.1395 -15514.5547 -15514.6344 312.4188 PRESSURE: 278350 0 0 0 0 0 0 0 0 0 GPRESSURE: 278350 0 0 0 0 0 0 0 0 0 PRESSAVG: 278350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278350 0 0 0 0 0 0 0 0 0 ENERGY: 278350 243.9788 726.9497 303.1704 46.7674 -22868.0129 1601.4041 3.2969 0.0000 4408.5047 -15533.9409 317.7627 -15516.0414 -15514.4942 315.3875 PRESSURE: 278400 0 0 0 0 0 0 0 0 0 GPRESSURE: 278400 0 0 0 0 0 0 0 0 0 PRESSAVG: 278400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278400 0 0 0 0 0 0 0 0 0 ENERGY: 278400 241.9806 716.1088 298.0304 47.7153 -22794.6959 1604.7917 2.1485 0.0000 4350.1327 -15533.7880 313.5553 -15515.7329 -15514.5645 314.8197 PRESSURE: 278450 0 0 0 0 0 0 0 0 0 GPRESSURE: 278450 0 0 0 0 0 0 0 0 0 PRESSAVG: 278450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278450 0 0 0 0 0 0 0 0 0 ENERGY: 278450 239.3986 751.2780 309.9414 44.9856 -22979.9260 1660.0456 2.8124 0.0000 4439.8303 -15531.6340 320.0207 -15512.8783 -15514.1817 316.1166 PRESSURE: 278500 0 0 0 0 0 0 0 0 0 GPRESSURE: 278500 0 0 0 0 0 0 0 0 0 PRESSAVG: 278500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278500 0 0 0 0 0 0 0 0 0 TIMING: 278500 CPU: 39555.8, 0.142052/step Wall: 39598, 0.142696/step, 8.77974 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 278500 253.5206 724.2660 297.4166 45.9653 -22996.6888 1752.8929 7.2751 0.0000 4382.8628 -15532.4894 315.9145 -15513.8733 -15514.4359 319.6483 PRESSURE: 278550 0 0 0 0 0 0 0 0 0 GPRESSURE: 278550 0 0 0 0 0 0 0 0 0 PRESSAVG: 278550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278550 0 0 0 0 0 0 0 0 0 ENERGY: 278550 241.8934 709.4031 306.7096 47.3062 -22916.7118 1663.0996 1.9312 0.0000 4413.1131 -15533.2556 318.0949 -15514.9818 -15514.5718 313.8839 PRESSURE: 278600 0 0 0 0 0 0 0 0 0 GPRESSURE: 278600 0 0 0 0 0 0 0 0 0 PRESSAVG: 278600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278600 0 0 0 0 0 0 0 0 0 ENERGY: 278600 240.0817 741.0602 287.3682 46.9170 -22905.6574 1644.5062 5.3277 0.0000 4409.3726 -15531.0237 317.8253 -15512.0353 -15514.4809 317.8007 PRESSURE: 278650 0 0 0 0 0 0 0 0 0 GPRESSURE: 278650 0 0 0 0 0 0 0 0 0 PRESSAVG: 278650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278650 0 0 0 0 0 0 0 0 0 ENERGY: 278650 254.2746 755.6009 289.5532 46.8675 -22918.5820 1660.8981 4.5406 0.0000 4373.7357 -15533.1114 315.2566 -15514.6296 -15514.6053 315.4364 PRESSURE: 278700 0 0 0 0 0 0 0 0 0 GPRESSURE: 278700 0 0 0 0 0 0 0 0 0 PRESSAVG: 278700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278700 0 0 0 0 0 0 0 0 0 ENERGY: 278700 245.8990 708.6105 296.9692 38.7982 -22675.6817 1499.4138 7.5967 0.0000 4345.2603 -15533.1339 313.2041 -15514.7982 -15514.0370 314.4447 PRESSURE: 278750 0 0 0 0 0 0 0 0 0 GPRESSURE: 278750 0 0 0 0 0 0 0 0 0 PRESSAVG: 278750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278750 0 0 0 0 0 0 0 0 0 ENERGY: 278750 228.5003 715.7906 286.0639 40.5090 -22774.4444 1622.0953 4.7132 0.0000 4344.4469 -15532.3252 313.1455 -15513.6653 -15514.4863 316.2609 PRESSURE: 278800 0 0 0 0 0 0 0 0 0 GPRESSURE: 278800 0 0 0 0 0 0 0 0 0 PRESSAVG: 278800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278800 0 0 0 0 0 0 0 0 0 ENERGY: 278800 250.6856 709.3660 282.8047 43.5775 -22641.4500 1550.5768 0.7302 0.0000 4271.4407 -15532.2683 307.8832 -15513.6648 -15514.1564 313.2042 PRESSURE: 278850 0 0 0 0 0 0 0 0 0 GPRESSURE: 278850 0 0 0 0 0 0 0 0 0 PRESSAVG: 278850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278850 0 0 0 0 0 0 0 0 0 ENERGY: 278850 239.9313 702.8790 284.6193 38.5524 -22676.0687 1544.4937 2.7093 0.0000 4330.4482 -15532.4357 312.1365 -15513.9375 -15514.4034 313.5478 PRESSURE: 278900 0 0 0 0 0 0 0 0 0 GPRESSURE: 278900 0 0 0 0 0 0 0 0 0 PRESSAVG: 278900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278900 0 0 0 0 0 0 0 0 0 ENERGY: 278900 229.6131 751.7226 291.6455 38.1768 -22812.3831 1604.0737 1.4657 0.0000 4362.4398 -15533.2458 314.4424 -15514.7079 -15514.6798 312.6665 PRESSURE: 278950 0 0 0 0 0 0 0 0 0 GPRESSURE: 278950 0 0 0 0 0 0 0 0 0 PRESSAVG: 278950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278950 0 0 0 0 0 0 0 0 0 ENERGY: 278950 245.3545 730.9429 306.6433 37.1349 -22823.6427 1618.9662 3.1055 0.0000 4348.3370 -15533.1583 313.4259 -15514.5431 -15514.1221 315.4032 PRESSURE: 279000 0 0 0 0 0 0 0 0 0 GPRESSURE: 279000 0 0 0 0 0 0 0 0 0 PRESSAVG: 279000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279000 0 0 0 0 0 0 0 0 0 TIMING: 279000 CPU: 39627, 0.142304/step Wall: 39669.2, 0.142283/step, 8.73458 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 279000 243.2667 747.8427 299.3494 32.8545 -22761.1586 1570.6007 4.6324 0.0000 4330.9448 -15531.6675 312.1722 -15512.6274 -15514.3499 314.7931 PRESSURE: 279050 0 0 0 0 0 0 0 0 0 GPRESSURE: 279050 0 0 0 0 0 0 0 0 0 PRESSAVG: 279050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279050 0 0 0 0 0 0 0 0 0 ENERGY: 279050 243.7152 719.4120 265.9736 38.7403 -22891.6045 1671.6191 3.5038 0.0000 4415.5646 -15533.0761 318.2716 -15514.2377 -15514.6619 315.3975 PRESSURE: 279100 0 0 0 0 0 0 0 0 0 GPRESSURE: 279100 0 0 0 0 0 0 0 0 0 PRESSAVG: 279100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279100 0 0 0 0 0 0 0 0 0 ENERGY: 279100 237.4065 723.9027 292.0354 46.8161 -22687.1420 1526.2952 4.1503 0.0000 4323.9379 -15532.5980 311.6672 -15513.9188 -15513.8983 314.0878 PRESSURE: 279150 0 0 0 0 0 0 0 0 0 GPRESSURE: 279150 0 0 0 0 0 0 0 0 0 PRESSAVG: 279150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279150 0 0 0 0 0 0 0 0 0 ENERGY: 279150 241.1735 720.9215 279.8470 45.0896 -22795.5695 1651.8445 4.2422 0.0000 4319.5471 -15532.9039 311.3507 -15514.2375 -15513.8886 315.2641 PRESSURE: 279200 0 0 0 0 0 0 0 0 0 GPRESSURE: 279200 0 0 0 0 0 0 0 0 0 PRESSAVG: 279200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279200 0 0 0 0 0 0 0 0 0 ENERGY: 279200 255.2475 696.5299 299.5684 33.5816 -22838.5696 1586.7899 1.7942 0.0000 4432.6283 -15532.4297 319.5015 -15513.4712 -15514.7403 315.1986 PRESSURE: 279250 0 0 0 0 0 0 0 0 0 GPRESSURE: 279250 0 0 0 0 0 0 0 0 0 PRESSAVG: 279250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279250 0 0 0 0 0 0 0 0 0 ENERGY: 279250 227.5499 708.4539 304.0728 47.2306 -22726.7325 1548.0827 5.6365 0.0000 4352.7527 -15532.9534 313.7442 -15514.2632 -15514.5671 316.2267 PRESSURE: 279300 0 0 0 0 0 0 0 0 0 GPRESSURE: 279300 0 0 0 0 0 0 0 0 0 PRESSAVG: 279300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279300 0 0 0 0 0 0 0 0 0 ENERGY: 279300 241.7036 726.5842 286.0674 45.2058 -22876.9689 1666.3588 3.6392 0.0000 4374.9759 -15532.4340 315.3460 -15513.5760 -15514.1750 314.9757 PRESSURE: 279350 0 0 0 0 0 0 0 0 0 GPRESSURE: 279350 0 0 0 0 0 0 0 0 0 PRESSAVG: 279350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279350 0 0 0 0 0 0 0 0 0 ENERGY: 279350 251.4890 707.4161 305.3338 34.1544 -22867.7708 1628.3763 4.2655 0.0000 4403.4273 -15533.3085 317.3968 -15514.6617 -15514.5902 315.4748 PRESSURE: 279400 0 0 0 0 0 0 0 0 0 GPRESSURE: 279400 0 0 0 0 0 0 0 0 0 PRESSAVG: 279400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279400 0 0 0 0 0 0 0 0 0 ENERGY: 279400 263.7158 727.1965 296.0183 44.7165 -22789.1532 1598.8537 11.2258 0.0000 4315.0731 -15532.3534 311.0282 -15513.2994 -15514.4723 316.0220 PRESSURE: 279450 0 0 0 0 0 0 0 0 0 GPRESSURE: 279450 0 0 0 0 0 0 0 0 0 PRESSAVG: 279450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279450 0 0 0 0 0 0 0 0 0 ENERGY: 279450 269.6358 712.8148 305.3988 37.7049 -22978.7259 1758.1241 5.2207 0.0000 4355.3692 -15534.4576 313.9328 -15515.9085 -15514.7895 312.4860 PRESSURE: 279500 0 0 0 0 0 0 0 0 0 GPRESSURE: 279500 0 0 0 0 0 0 0 0 0 PRESSAVG: 279500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279500 0 0 0 0 0 0 0 0 0 TIMING: 279500 CPU: 39698.2, 0.142452/step Wall: 39740.4, 0.142432/step, 8.72394 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 279500 254.9274 679.6763 279.2798 36.1996 -22856.3177 1705.9635 5.4129 0.0000 4361.2830 -15533.5752 314.3590 -15514.8878 -15514.6167 316.5277 PRESSURE: 279550 0 0 0 0 0 0 0 0 0 GPRESSURE: 279550 0 0 0 0 0 0 0 0 0 PRESSAVG: 279550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279550 0 0 0 0 0 0 0 0 0 ENERGY: 279550 243.8979 731.1801 290.9085 41.6665 -22877.4066 1685.0115 8.0049 0.0000 4344.6454 -15532.0919 313.1598 -15512.9359 -15514.5244 315.1962 PRESSURE: 279600 0 0 0 0 0 0 0 0 0 GPRESSURE: 279600 0 0 0 0 0 0 0 0 0 PRESSAVG: 279600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279600 0 0 0 0 0 0 0 0 0 ENERGY: 279600 254.3791 729.0633 286.8117 39.0452 -22949.5420 1722.0883 3.9677 0.0000 4380.6579 -15533.5287 315.7555 -15514.8331 -15514.8040 315.5846 PRESSURE: 279650 0 0 0 0 0 0 0 0 0 GPRESSURE: 279650 0 0 0 0 0 0 0 0 0 PRESSAVG: 279650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279650 0 0 0 0 0 0 0 0 0 ENERGY: 279650 246.5121 715.4010 294.8538 39.8387 -22748.6962 1543.1145 7.9186 0.0000 4368.2805 -15532.7770 314.8634 -15514.0408 -15514.0579 315.5124 PRESSURE: 279700 0 0 0 0 0 0 0 0 0 GPRESSURE: 279700 0 0 0 0 0 0 0 0 0 PRESSAVG: 279700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279700 0 0 0 0 0 0 0 0 0 ENERGY: 279700 252.9973 697.3434 300.0106 41.5216 -22749.8920 1559.4119 6.3915 0.0000 4359.3278 -15532.8879 314.2181 -15513.9629 -15514.3929 313.8878 PRESSURE: 279750 0 0 0 0 0 0 0 0 0 GPRESSURE: 279750 0 0 0 0 0 0 0 0 0 PRESSAVG: 279750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279750 0 0 0 0 0 0 0 0 0 ENERGY: 279750 233.8763 707.0951 282.8449 36.9383 -22746.6781 1576.6880 3.6988 0.0000 4371.9646 -15533.5720 315.1289 -15515.1346 -15514.2256 313.5268 PRESSURE: 279800 0 0 0 0 0 0 0 0 0 GPRESSURE: 279800 0 0 0 0 0 0 0 0 0 PRESSAVG: 279800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279800 0 0 0 0 0 0 0 0 0 ENERGY: 279800 240.2432 713.6532 302.6060 44.5672 -22849.5438 1699.6237 6.6745 0.0000 4308.2760 -15533.9000 310.5383 -15515.4214 -15514.4449 313.0029 PRESSURE: 279850 0 0 0 0 0 0 0 0 0 GPRESSURE: 279850 0 0 0 0 0 0 0 0 0 PRESSAVG: 279850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279850 0 0 0 0 0 0 0 0 0 ENERGY: 279850 233.4133 704.4773 287.9090 41.3167 -22733.9761 1610.3304 5.0046 0.0000 4318.3378 -15533.1870 311.2635 -15514.3699 -15514.4197 312.0129 PRESSURE: 279900 0 0 0 0 0 0 0 0 0 GPRESSURE: 279900 0 0 0 0 0 0 0 0 0 PRESSAVG: 279900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279900 0 0 0 0 0 0 0 0 0 ENERGY: 279900 233.8634 702.7071 291.3566 35.8926 -22814.6702 1665.7903 3.1250 0.0000 4348.0596 -15533.8756 313.4059 -15514.9698 -15514.6707 311.9976 PRESSURE: 279950 0 0 0 0 0 0 0 0 0 GPRESSURE: 279950 0 0 0 0 0 0 0 0 0 PRESSAVG: 279950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279950 0 0 0 0 0 0 0 0 0 ENERGY: 279950 264.1452 705.6593 306.1173 39.6294 -22855.6948 1659.3409 5.2230 0.0000 4343.1583 -15532.4215 313.0526 -15513.2964 -15514.0396 313.5549 PRESSURE: 280000 0 0 0 0 0 0 0 0 0 GPRESSURE: 280000 0 0 0 0 0 0 0 0 0 PRESSAVG: 280000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280000 0 0 0 0 0 0 0 0 0 TIMING: 280000 CPU: 39768.9, 0.141526/step Wall: 39811.1, 0.141506/step, 8.6476 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 280000 236.8261 698.2443 279.0629 32.1852 -22687.3374 1553.5147 5.6270 0.0000 4346.4539 -15535.4234 313.2901 -15517.4364 -15514.3498 312.9517 PRESSURE: 280050 0 0 0 0 0 0 0 0 0 GPRESSURE: 280050 0 0 0 0 0 0 0 0 0 PRESSAVG: 280050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280050 0 0 0 0 0 0 0 0 0 ENERGY: 280050 247.6752 705.4953 298.6935 41.0543 -22623.4123 1464.5777 6.3248 0.0000 4326.7373 -15532.8543 311.8690 -15514.3456 -15513.8553 315.1841 PRESSURE: 280100 0 0 0 0 0 0 0 0 0 GPRESSURE: 280100 0 0 0 0 0 0 0 0 0 PRESSAVG: 280100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280100 0 0 0 0 0 0 0 0 0 ENERGY: 280100 259.4495 708.2490 298.5616 41.5069 -22972.9759 1726.1416 5.0051 0.0000 4402.7975 -15531.2648 317.3514 -15512.0248 -15514.3106 315.9755 PRESSURE: 280150 0 0 0 0 0 0 0 0 0 GPRESSURE: 280150 0 0 0 0 0 0 0 0 0 PRESSAVG: 280150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280150 0 0 0 0 0 0 0 0 0 ENERGY: 280150 227.3508 702.8274 293.2729 40.9853 -22906.1347 1679.5117 4.8792 0.0000 4422.6298 -15534.6777 318.7809 -15516.5967 -15514.7125 316.8191 PRESSURE: 280200 0 0 0 0 0 0 0 0 0 GPRESSURE: 280200 0 0 0 0 0 0 0 0 0 PRESSAVG: 280200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280200 0 0 0 0 0 0 0 0 0 ENERGY: 280200 235.0783 744.9691 293.6867 45.1358 -22794.1033 1579.5147 4.8411 0.0000 4359.0971 -15531.7806 314.2015 -15512.8212 -15514.6025 315.8677 PRESSURE: 280250 0 0 0 0 0 0 0 0 0 GPRESSURE: 280250 0 0 0 0 0 0 0 0 0 PRESSAVG: 280250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280250 0 0 0 0 0 0 0 0 0 ENERGY: 280250 243.5431 717.1077 311.6544 48.1128 -22758.1114 1574.9891 2.7565 0.0000 4327.6385 -15532.3093 311.9339 -15513.7056 -15514.4321 315.1405 PRESSURE: 280300 0 0 0 0 0 0 0 0 0 GPRESSURE: 280300 0 0 0 0 0 0 0 0 0 PRESSAVG: 280300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280300 0 0 0 0 0 0 0 0 0 ENERGY: 280300 232.0924 711.8763 307.1121 40.5753 -22863.5084 1673.6200 6.8415 0.0000 4358.1276 -15533.2634 314.1316 -15514.8324 -15514.4800 313.0704 PRESSURE: 280350 0 0 0 0 0 0 0 0 0 GPRESSURE: 280350 0 0 0 0 0 0 0 0 0 PRESSAVG: 280350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280350 0 0 0 0 0 0 0 0 0 ENERGY: 280350 223.2379 690.8293 293.0380 38.9604 -22853.4208 1631.6624 4.1800 0.0000 4436.8938 -15534.6190 319.8090 -15516.5265 -15514.5990 316.8098 PRESSURE: 280400 0 0 0 0 0 0 0 0 0 GPRESSURE: 280400 0 0 0 0 0 0 0 0 0 PRESSAVG: 280400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280400 0 0 0 0 0 0 0 0 0 ENERGY: 280400 224.0974 710.2858 300.9972 38.9337 -22840.4229 1679.0937 5.5707 0.0000 4349.0200 -15532.4244 313.4751 -15513.6496 -15514.5235 314.3147 PRESSURE: 280450 0 0 0 0 0 0 0 0 0 GPRESSURE: 280450 0 0 0 0 0 0 0 0 0 PRESSAVG: 280450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280450 0 0 0 0 0 0 0 0 0 ENERGY: 280450 246.9762 719.3348 309.2489 39.0864 -22854.3872 1646.7464 4.6005 0.0000 4356.6533 -15531.7405 314.0253 -15512.5054 -15514.4053 316.8656 PRESSURE: 280500 0 0 0 0 0 0 0 0 0 GPRESSURE: 280500 0 0 0 0 0 0 0 0 0 PRESSAVG: 280500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280500 0 0 0 0 0 0 0 0 0 TIMING: 280500 CPU: 39839.8, 0.141774/step Wall: 39882.3, 0.142416/step, 8.6834 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 280500 250.1139 747.2964 297.5805 40.0990 -22850.0586 1616.1298 2.5839 0.0000 4363.8692 -15532.3860 314.5454 -15513.4914 -15514.3251 315.4287 PRESSURE: 280550 0 0 0 0 0 0 0 0 0 GPRESSURE: 280550 0 0 0 0 0 0 0 0 0 PRESSAVG: 280550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280550 0 0 0 0 0 0 0 0 0 ENERGY: 280550 227.7751 703.3773 306.6679 41.7559 -22727.4599 1608.5499 2.0213 0.0000 4304.0902 -15533.2223 310.2366 -15514.6613 -15514.1061 314.8310 PRESSURE: 280600 0 0 0 0 0 0 0 0 0 GPRESSURE: 280600 0 0 0 0 0 0 0 0 0 PRESSAVG: 280600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280600 0 0 0 0 0 0 0 0 0 ENERGY: 280600 234.2480 721.4464 305.8791 37.1119 -22759.5740 1562.4932 5.3886 0.0000 4360.5496 -15532.4572 314.3061 -15513.6966 -15514.0146 312.5442 PRESSURE: 280650 0 0 0 0 0 0 0 0 0 GPRESSURE: 280650 0 0 0 0 0 0 0 0 0 PRESSAVG: 280650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280650 0 0 0 0 0 0 0 0 0 ENERGY: 280650 239.1648 737.4985 284.7726 36.4075 -22790.5318 1638.6615 2.0942 0.0000 4319.1562 -15532.7765 311.3225 -15513.9635 -15514.4270 314.5149 PRESSURE: 280700 0 0 0 0 0 0 0 0 0 GPRESSURE: 280700 0 0 0 0 0 0 0 0 0 PRESSAVG: 280700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280700 0 0 0 0 0 0 0 0 0 ENERGY: 280700 238.4657 734.7310 305.4388 39.4090 -22748.1335 1588.7265 4.9110 0.0000 4304.4483 -15532.0031 310.2624 -15513.2889 -15514.0729 313.0502 PRESSURE: 280750 0 0 0 0 0 0 0 0 0 GPRESSURE: 280750 0 0 0 0 0 0 0 0 0 PRESSAVG: 280750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280750 0 0 0 0 0 0 0 0 0 ENERGY: 280750 231.5759 729.1605 298.5240 32.7529 -22708.6602 1605.8779 6.7647 0.0000 4270.5517 -15533.4525 307.8191 -15515.0170 -15514.5465 309.4046 PRESSURE: 280800 0 0 0 0 0 0 0 0 0 GPRESSURE: 280800 0 0 0 0 0 0 0 0 0 PRESSAVG: 280800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280800 0 0 0 0 0 0 0 0 0 ENERGY: 280800 236.9595 744.9807 283.8794 35.7147 -22741.7863 1611.4725 4.3144 0.0000 4292.2399 -15532.2253 309.3824 -15513.3474 -15514.3315 311.3833 PRESSURE: 280850 0 0 0 0 0 0 0 0 0 GPRESSURE: 280850 0 0 0 0 0 0 0 0 0 PRESSAVG: 280850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280850 0 0 0 0 0 0 0 0 0 ENERGY: 280850 251.3769 687.6567 313.4742 35.5909 -22760.3626 1619.4508 5.0954 0.0000 4316.4410 -15531.2766 311.1268 -15511.9913 -15514.2793 313.9506 PRESSURE: 280900 0 0 0 0 0 0 0 0 0 GPRESSURE: 280900 0 0 0 0 0 0 0 0 0 PRESSAVG: 280900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280900 0 0 0 0 0 0 0 0 0 ENERGY: 280900 228.8934 722.4566 300.4511 46.4267 -22702.9452 1601.6044 3.6040 0.0000 4265.9822 -15533.5267 307.4898 -15515.0574 -15514.3318 313.7777 PRESSURE: 280950 0 0 0 0 0 0 0 0 0 GPRESSURE: 280950 0 0 0 0 0 0 0 0 0 PRESSAVG: 280950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280950 0 0 0 0 0 0 0 0 0 ENERGY: 280950 246.7980 728.6820 296.0103 41.0731 -22833.3820 1620.4352 4.6735 0.0000 4361.9894 -15533.7203 314.4099 -15515.1281 -15514.8223 313.0808 PRESSURE: 281000 0 0 0 0 0 0 0 0 0 GPRESSURE: 281000 0 0 0 0 0 0 0 0 0 PRESSAVG: 281000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281000 0 0 0 0 0 0 0 0 0 TIMING: 281000 CPU: 39910.3, 0.140943/step Wall: 39952.8, 0.140922/step, 8.57276 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 281000 239.6748 710.7440 304.1761 35.0545 -22929.2141 1666.7389 4.8869 0.0000 4433.1018 -15534.8370 319.5357 -15516.5180 -15514.6252 315.7096 PRESSURE: 281050 0 0 0 0 0 0 0 0 0 GPRESSURE: 281050 0 0 0 0 0 0 0 0 0 PRESSAVG: 281050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281050 0 0 0 0 0 0 0 0 0 ENERGY: 281050 233.2280 716.0103 293.2333 38.4874 -22722.3901 1570.3740 5.3352 0.0000 4332.3364 -15533.3854 312.2726 -15514.8334 -15514.2996 312.0600 PRESSURE: 281100 0 0 0 0 0 0 0 0 0 GPRESSURE: 281100 0 0 0 0 0 0 0 0 0 PRESSAVG: 281100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281100 0 0 0 0 0 0 0 0 0 ENERGY: 281100 247.6501 739.2044 297.1050 38.1158 -22725.3245 1588.5857 3.8679 0.0000 4279.0748 -15531.7209 308.4335 -15512.5175 -15514.4024 312.7460 PRESSURE: 281150 0 0 0 0 0 0 0 0 0 GPRESSURE: 281150 0 0 0 0 0 0 0 0 0 PRESSAVG: 281150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281150 0 0 0 0 0 0 0 0 0 ENERGY: 281150 233.2434 734.6521 298.9164 36.1640 -22819.8975 1626.0162 4.3934 0.0000 4353.7539 -15532.7581 313.8163 -15513.8127 -15514.4245 315.9137 PRESSURE: 281200 0 0 0 0 0 0 0 0 0 GPRESSURE: 281200 0 0 0 0 0 0 0 0 0 PRESSAVG: 281200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281200 0 0 0 0 0 0 0 0 0 ENERGY: 281200 237.5469 687.1319 298.8716 48.0008 -22676.4853 1521.7193 4.9952 0.0000 4344.3002 -15533.9194 313.1349 -15515.1879 -15514.8549 313.8989 PRESSURE: 281250 0 0 0 0 0 0 0 0 0 GPRESSURE: 281250 0 0 0 0 0 0 0 0 0 PRESSAVG: 281250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281250 0 0 0 0 0 0 0 0 0 ENERGY: 281250 225.3137 673.6985 305.4516 40.3593 -22900.8241 1735.1968 3.2926 0.0000 4383.6034 -15533.9082 315.9679 -15515.0363 -15514.6498 315.5915 PRESSURE: 281300 0 0 0 0 0 0 0 0 0 GPRESSURE: 281300 0 0 0 0 0 0 0 0 0 PRESSAVG: 281300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281300 0 0 0 0 0 0 0 0 0 ENERGY: 281300 234.2496 724.1557 301.3023 43.0705 -22782.9323 1593.0589 3.5788 0.0000 4351.5798 -15531.9366 313.6596 -15512.7365 -15514.2144 313.2086 PRESSURE: 281350 0 0 0 0 0 0 0 0 0 GPRESSURE: 281350 0 0 0 0 0 0 0 0 0 PRESSAVG: 281350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281350 0 0 0 0 0 0 0 0 0 ENERGY: 281350 216.8278 701.1719 294.9282 46.8478 -22654.8236 1501.9345 3.2452 0.0000 4356.3940 -15533.4742 314.0066 -15514.9558 -15514.4659 314.1034 PRESSURE: 281400 0 0 0 0 0 0 0 0 0 GPRESSURE: 281400 0 0 0 0 0 0 0 0 0 PRESSAVG: 281400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281400 0 0 0 0 0 0 0 0 0 ENERGY: 281400 239.8038 711.6981 296.6304 45.2060 -22845.8812 1621.2528 4.2801 0.0000 4394.1603 -15532.8497 316.7288 -15514.1273 -15514.5108 313.0290 PRESSURE: 281450 0 0 0 0 0 0 0 0 0 GPRESSURE: 281450 0 0 0 0 0 0 0 0 0 PRESSAVG: 281450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281450 0 0 0 0 0 0 0 0 0 ENERGY: 281450 244.6206 710.1683 296.2082 50.4763 -22844.9350 1575.4021 4.5998 0.0000 4429.4444 -15534.0154 319.2720 -15515.7648 -15514.7419 315.7148 PRESSURE: 281500 0 0 0 0 0 0 0 0 0 GPRESSURE: 281500 0 0 0 0 0 0 0 0 0 PRESSAVG: 281500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281500 0 0 0 0 0 0 0 0 0 TIMING: 281500 CPU: 39981, 0.141417/step Wall: 40023.5, 0.141416/step, 8.58317 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 281500 246.9515 746.8766 308.3856 40.8556 -22780.6567 1568.7963 3.2912 0.0000 4332.9203 -15532.5797 312.3146 -15514.1199 -15514.3549 314.0455 PRESSURE: 281550 0 0 0 0 0 0 0 0 0 GPRESSURE: 281550 0 0 0 0 0 0 0 0 0 PRESSAVG: 281550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281550 0 0 0 0 0 0 0 0 0 ENERGY: 281550 245.9155 724.3822 290.9835 36.8132 -22802.6246 1623.8288 3.1843 0.0000 4345.2997 -15532.2174 313.2069 -15513.5440 -15514.6205 314.5681 PRESSURE: 281600 0 0 0 0 0 0 0 0 0 GPRESSURE: 281600 0 0 0 0 0 0 0 0 0 PRESSAVG: 281600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281600 0 0 0 0 0 0 0 0 0 ENERGY: 281600 228.5756 685.5485 297.3829 37.7876 -22837.8673 1654.6716 5.8076 0.0000 4393.8353 -15534.2581 316.7054 -15515.9895 -15514.7404 313.5465 PRESSURE: 281650 0 0 0 0 0 0 0 0 0 GPRESSURE: 281650 0 0 0 0 0 0 0 0 0 PRESSAVG: 281650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281650 0 0 0 0 0 0 0 0 0 ENERGY: 281650 255.9184 686.1231 296.8410 37.5032 -22720.5494 1574.3629 3.1487 0.0000 4333.9981 -15532.6540 312.3923 -15514.0827 -15514.5238 313.5000 PRESSURE: 281700 0 0 0 0 0 0 0 0 0 GPRESSURE: 281700 0 0 0 0 0 0 0 0 0 PRESSAVG: 281700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281700 0 0 0 0 0 0 0 0 0 ENERGY: 281700 229.5320 706.4113 298.6267 37.9973 -22804.8250 1596.5340 3.2656 0.0000 4399.2220 -15533.2362 317.0936 -15514.7320 -15514.7964 314.2124 PRESSURE: 281750 0 0 0 0 0 0 0 0 0 GPRESSURE: 281750 0 0 0 0 0 0 0 0 0 PRESSAVG: 281750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281750 0 0 0 0 0 0 0 0 0 ENERGY: 281750 225.6992 701.7139 296.5322 36.0560 -22921.3460 1710.5919 3.4858 0.0000 4414.6271 -15532.6398 318.2040 -15514.0288 -15514.3502 317.1859 PRESSURE: 281800 0 0 0 0 0 0 0 0 0 GPRESSURE: 281800 0 0 0 0 0 0 0 0 0 PRESSAVG: 281800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281800 0 0 0 0 0 0 0 0 0 ENERGY: 281800 250.9517 700.1534 302.8670 45.1143 -22677.3003 1553.9688 6.7615 0.0000 4285.2205 -15532.2631 308.8765 -15513.7444 -15514.0673 312.5739 PRESSURE: 281850 0 0 0 0 0 0 0 0 0 GPRESSURE: 281850 0 0 0 0 0 0 0 0 0 PRESSAVG: 281850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281850 0 0 0 0 0 0 0 0 0 ENERGY: 281850 234.4361 694.2305 312.1956 38.6186 -22855.2205 1652.3954 4.6431 0.0000 4385.2348 -15533.4663 316.0854 -15515.0830 -15514.7675 312.8242 PRESSURE: 281900 0 0 0 0 0 0 0 0 0 GPRESSURE: 281900 0 0 0 0 0 0 0 0 0 PRESSAVG: 281900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281900 0 0 0 0 0 0 0 0 0 ENERGY: 281900 233.7464 740.6307 296.3905 39.9033 -22714.2377 1560.6299 3.5467 0.0000 4307.8210 -15531.5692 310.5055 -15512.8310 -15514.0075 312.8590 PRESSURE: 281950 0 0 0 0 0 0 0 0 0 GPRESSURE: 281950 0 0 0 0 0 0 0 0 0 PRESSAVG: 281950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281950 0 0 0 0 0 0 0 0 0 ENERGY: 281950 244.1288 715.2925 301.1583 39.4678 -22734.3205 1539.3081 3.9937 0.0000 4358.3843 -15532.5870 314.1501 -15514.1496 -15514.6566 312.9689 PRESSURE: 282000 0 0 0 0 0 0 0 0 0 GPRESSURE: 282000 0 0 0 0 0 0 0 0 0 PRESSAVG: 282000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282000 0 0 0 0 0 0 0 0 0 TIMING: 282000 CPU: 40051.8, 0.14162/step Wall: 40094.3, 0.141603/step, 8.57484 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 282000 238.7958 707.3623 297.7372 43.7109 -22720.7759 1581.8234 2.2840 0.0000 4317.4686 -15531.5936 311.2009 -15513.2816 -15514.0166 313.6717 PRESSURE: 282050 0 0 0 0 0 0 0 0 0 GPRESSURE: 282050 0 0 0 0 0 0 0 0 0 PRESSAVG: 282050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282050 0 0 0 0 0 0 0 0 0 ENERGY: 282050 243.9834 724.8764 295.6881 43.2395 -22687.4536 1602.9695 3.0431 0.0000 4242.4370 -15531.2166 305.7927 -15512.7675 -15514.1245 310.7892 PRESSURE: 282100 0 0 0 0 0 0 0 0 0 GPRESSURE: 282100 0 0 0 0 0 0 0 0 0 PRESSAVG: 282100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282100 0 0 0 0 0 0 0 0 0 ENERGY: 282100 242.6997 698.8474 312.8130 33.0964 -22866.8738 1637.9749 3.6181 0.0000 4403.8456 -15533.9787 317.4269 -15515.9173 -15514.8264 311.8980 PRESSURE: 282150 0 0 0 0 0 0 0 0 0 GPRESSURE: 282150 0 0 0 0 0 0 0 0 0 PRESSAVG: 282150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282150 0 0 0 0 0 0 0 0 0 ENERGY: 282150 249.5703 702.3711 293.7679 42.7675 -22857.1740 1603.7466 4.9484 0.0000 4427.0941 -15532.9081 319.1026 -15514.3512 -15515.0227 314.9344 PRESSURE: 282200 0 0 0 0 0 0 0 0 0 GPRESSURE: 282200 0 0 0 0 0 0 0 0 0 PRESSAVG: 282200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282200 0 0 0 0 0 0 0 0 0 ENERGY: 282200 223.3661 743.8650 303.0733 45.6135 -22862.3396 1645.3330 9.7854 0.0000 4360.1639 -15531.1392 314.2783 -15512.1970 -15514.4495 316.1463 PRESSURE: 282250 0 0 0 0 0 0 0 0 0 GPRESSURE: 282250 0 0 0 0 0 0 0 0 0 PRESSAVG: 282250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282250 0 0 0 0 0 0 0 0 0 ENERGY: 282250 239.4903 715.3895 298.7108 34.8927 -22701.6086 1530.7932 1.6363 0.0000 4348.8974 -15531.7983 313.4663 -15513.1602 -15514.1842 314.0429 PRESSURE: 282300 0 0 0 0 0 0 0 0 0 GPRESSURE: 282300 0 0 0 0 0 0 0 0 0 PRESSAVG: 282300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282300 0 0 0 0 0 0 0 0 0 ENERGY: 282300 221.6368 701.4850 310.7796 41.3827 -22632.4462 1487.7664 2.7660 0.0000 4333.5687 -15533.0610 312.3614 -15514.9148 -15514.5511 312.6310 PRESSURE: 282350 0 0 0 0 0 0 0 0 0 GPRESSURE: 282350 0 0 0 0 0 0 0 0 0 PRESSAVG: 282350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282350 0 0 0 0 0 0 0 0 0 ENERGY: 282350 244.6235 714.9836 303.1444 34.8098 -22730.8654 1647.8670 4.9899 0.0000 4248.6605 -15531.7867 306.2412 -15513.2390 -15514.4640 309.6287 PRESSURE: 282400 0 0 0 0 0 0 0 0 0 GPRESSURE: 282400 0 0 0 0 0 0 0 0 0 PRESSAVG: 282400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282400 0 0 0 0 0 0 0 0 0 ENERGY: 282400 241.6060 678.0823 320.7560 40.0174 -22729.3028 1575.4776 2.5505 0.0000 4338.2845 -15532.5284 312.7013 -15514.2072 -15514.0292 313.4292 PRESSURE: 282450 0 0 0 0 0 0 0 0 0 GPRESSURE: 282450 0 0 0 0 0 0 0 0 0 PRESSAVG: 282450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282450 0 0 0 0 0 0 0 0 0 ENERGY: 282450 236.6115 705.3122 314.1282 39.2071 -22761.7274 1622.3926 2.9332 0.0000 4308.7074 -15532.4351 310.5694 -15514.1099 -15514.4435 314.2652 PRESSURE: 282500 0 0 0 0 0 0 0 0 0 GPRESSURE: 282500 0 0 0 0 0 0 0 0 0 PRESSAVG: 282500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282500 0 0 0 0 0 0 0 0 0 TIMING: 282500 CPU: 40123, 0.142394/step Wall: 40165.8, 0.143035/step, 8.6417 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 282500 224.3815 729.3606 307.3620 48.9015 -22789.7720 1566.9584 2.7199 0.0000 4376.2213 -15533.8667 315.4358 -15515.7475 -15514.4418 312.6620 PRESSURE: 282550 0 0 0 0 0 0 0 0 0 GPRESSURE: 282550 0 0 0 0 0 0 0 0 0 PRESSAVG: 282550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282550 0 0 0 0 0 0 0 0 0 ENERGY: 282550 211.1078 751.6150 289.9606 34.8985 -22903.3941 1657.3833 5.9956 0.0000 4420.0261 -15532.4074 318.5932 -15513.5589 -15514.6062 316.5021 PRESSURE: 282600 0 0 0 0 0 0 0 0 0 GPRESSURE: 282600 0 0 0 0 0 0 0 0 0 PRESSAVG: 282600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282600 0 0 0 0 0 0 0 0 0 ENERGY: 282600 245.2127 656.0258 307.5142 42.3326 -22825.2662 1577.6850 3.5267 0.0000 4459.1111 -15533.8580 321.4104 -15515.7987 -15514.3095 318.3995 PRESSURE: 282650 0 0 0 0 0 0 0 0 0 GPRESSURE: 282650 0 0 0 0 0 0 0 0 0 PRESSAVG: 282650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282650 0 0 0 0 0 0 0 0 0 ENERGY: 282650 235.9905 706.4616 299.4649 44.7256 -22691.5191 1490.6731 2.8380 0.0000 4379.5532 -15531.8123 315.6759 -15513.2469 -15514.0105 317.3804 PRESSURE: 282700 0 0 0 0 0 0 0 0 0 GPRESSURE: 282700 0 0 0 0 0 0 0 0 0 PRESSAVG: 282700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282700 0 0 0 0 0 0 0 0 0 ENERGY: 282700 235.5307 721.4406 297.8054 40.5848 -22902.7818 1693.6958 2.9443 0.0000 4377.9348 -15532.8455 315.5593 -15514.5461 -15514.7656 314.7876 PRESSURE: 282750 0 0 0 0 0 0 0 0 0 GPRESSURE: 282750 0 0 0 0 0 0 0 0 0 PRESSAVG: 282750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282750 0 0 0 0 0 0 0 0 0 ENERGY: 282750 241.5817 715.7919 296.8697 37.1491 -22681.0853 1581.6939 3.4316 0.0000 4273.5817 -15530.9857 308.0375 -15512.3300 -15513.9745 314.0359 PRESSURE: 282800 0 0 0 0 0 0 0 0 0 GPRESSURE: 282800 0 0 0 0 0 0 0 0 0 PRESSAVG: 282800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282800 0 0 0 0 0 0 0 0 0 ENERGY: 282800 234.9662 706.0232 296.0362 39.9864 -22769.0642 1621.7018 6.8054 0.0000 4330.5469 -15532.9980 312.1436 -15514.8504 -15514.6409 312.7938 PRESSURE: 282850 0 0 0 0 0 0 0 0 0 GPRESSURE: 282850 0 0 0 0 0 0 0 0 0 PRESSAVG: 282850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282850 0 0 0 0 0 0 0 0 0 ENERGY: 282850 220.0761 674.8046 311.0141 51.2129 -22872.5455 1709.2930 6.4190 0.0000 4366.6070 -15533.1188 314.7428 -15514.7663 -15514.6518 314.4954 PRESSURE: 282900 0 0 0 0 0 0 0 0 0 GPRESSURE: 282900 0 0 0 0 0 0 0 0 0 PRESSAVG: 282900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282900 0 0 0 0 0 0 0 0 0 ENERGY: 282900 230.1678 716.4483 289.7932 44.4070 -22860.0362 1618.9048 3.7655 0.0000 4422.9896 -15533.5599 318.8068 -15515.4746 -15515.0679 314.1844 PRESSURE: 282950 0 0 0 0 0 0 0 0 0 GPRESSURE: 282950 0 0 0 0 0 0 0 0 0 PRESSAVG: 282950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282950 0 0 0 0 0 0 0 0 0 ENERGY: 282950 224.2607 694.9202 283.8791 43.4883 -22812.3561 1661.5382 8.5158 0.0000 4363.6752 -15532.0787 314.5314 -15513.7192 -15514.4514 316.0454 PRESSURE: 283000 0 0 0 0 0 0 0 0 0 GPRESSURE: 283000 0 0 0 0 0 0 0 0 0 PRESSAVG: 283000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283000 0 0 0 0 0 0 0 0 0 TIMING: 283000 CPU: 40194, 0.141926/step Wall: 40236.8, 0.141912/step, 8.55412 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 283000 213.5682 718.1284 294.4585 43.9155 -22644.0965 1534.5042 5.3484 0.0000 4301.4319 -15532.7415 310.0450 -15514.7224 -15514.2894 313.8266 PRESSURE: 283050 0 0 0 0 0 0 0 0 0 GPRESSURE: 283050 0 0 0 0 0 0 0 0 0 PRESSAVG: 283050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283050 0 0 0 0 0 0 0 0 0 ENERGY: 283050 219.5179 706.5230 298.7402 37.7054 -22835.1495 1695.1933 3.0790 0.0000 4341.4232 -15532.9674 312.9275 -15514.7186 -15515.2586 312.8851 PRESSURE: 283100 0 0 0 0 0 0 0 0 0 GPRESSURE: 283100 0 0 0 0 0 0 0 0 0 PRESSAVG: 283100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283100 0 0 0 0 0 0 0 0 0 ENERGY: 283100 236.6047 696.8995 301.1442 43.8230 -22764.4211 1575.4546 4.0559 0.0000 4373.7137 -15532.7254 315.2550 -15514.6028 -15514.5232 313.5361 PRESSURE: 283150 0 0 0 0 0 0 0 0 0 GPRESSURE: 283150 0 0 0 0 0 0 0 0 0 PRESSAVG: 283150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283150 0 0 0 0 0 0 0 0 0 ENERGY: 283150 220.3184 705.3285 300.3344 42.1799 -22830.2214 1676.3217 5.7866 0.0000 4347.0004 -15532.9515 313.3295 -15514.8135 -15514.5365 314.3716 PRESSURE: 283200 0 0 0 0 0 0 0 0 0 GPRESSURE: 283200 0 0 0 0 0 0 0 0 0 PRESSAVG: 283200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283200 0 0 0 0 0 0 0 0 0 ENERGY: 283200 235.6250 730.5727 304.9806 37.5731 -22679.9276 1537.5984 2.0897 0.0000 4299.3547 -15532.1335 309.8953 -15513.7680 -15514.5339 312.7684 PRESSURE: 283250 0 0 0 0 0 0 0 0 0 GPRESSURE: 283250 0 0 0 0 0 0 0 0 0 PRESSAVG: 283250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283250 0 0 0 0 0 0 0 0 0 ENERGY: 283250 248.6995 666.6263 285.7592 47.4712 -22791.9788 1644.2362 4.4821 0.0000 4360.9383 -15533.7659 314.3342 -15515.5966 -15514.9312 313.5063 PRESSURE: 283300 0 0 0 0 0 0 0 0 0 GPRESSURE: 283300 0 0 0 0 0 0 0 0 0 PRESSAVG: 283300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283300 0 0 0 0 0 0 0 0 0 ENERGY: 283300 237.7869 714.0462 299.6137 35.9678 -22804.1916 1612.2712 4.3654 0.0000 4367.5518 -15532.5886 314.8109 -15514.0162 -15514.3793 313.7106 PRESSURE: 283350 0 0 0 0 0 0 0 0 0 GPRESSURE: 283350 0 0 0 0 0 0 0 0 0 PRESSAVG: 283350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283350 0 0 0 0 0 0 0 0 0 ENERGY: 283350 231.5398 699.6145 310.7507 45.0851 -22907.3659 1638.6606 5.8324 0.0000 4441.8833 -15533.9996 320.1686 -15515.7345 -15514.9207 316.0239 PRESSURE: 283400 0 0 0 0 0 0 0 0 0 GPRESSURE: 283400 0 0 0 0 0 0 0 0 0 PRESSAVG: 283400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283400 0 0 0 0 0 0 0 0 0 ENERGY: 283400 215.4462 686.9933 305.1144 43.1897 -22905.9527 1709.7881 3.0624 0.0000 4407.0942 -15535.2645 317.6611 -15517.2750 -15515.5991 314.1508 PRESSURE: 283450 0 0 0 0 0 0 0 0 0 GPRESSURE: 283450 0 0 0 0 0 0 0 0 0 PRESSAVG: 283450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283450 0 0 0 0 0 0 0 0 0 ENERGY: 283450 229.8751 686.2957 300.2511 44.0024 -22830.3019 1659.3057 4.9052 0.0000 4372.4183 -15533.2485 315.1616 -15514.9373 -15514.5596 313.7888 PRESSURE: 283500 0 0 0 0 0 0 0 0 0 GPRESSURE: 283500 0 0 0 0 0 0 0 0 0 PRESSAVG: 283500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283500 0 0 0 0 0 0 0 0 0 TIMING: 283500 CPU: 40264.6, 0.141151/step Wall: 40307.3, 0.141134/step, 8.48765 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 283500 226.0976 688.8218 304.0291 43.7074 -22741.0807 1581.1993 3.9811 0.0000 4359.7689 -15533.4756 314.2499 -15515.2232 -15514.1534 313.1524 PRESSURE: 283550 0 0 0 0 0 0 0 0 0 GPRESSURE: 283550 0 0 0 0 0 0 0 0 0 PRESSAVG: 283550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283550 0 0 0 0 0 0 0 0 0 ENERGY: 283550 251.6805 688.1593 294.4505 39.4877 -22722.5027 1546.7462 2.1359 0.0000 4365.9807 -15533.8619 314.6976 -15515.7349 -15514.4693 312.8479 PRESSURE: 283600 0 0 0 0 0 0 0 0 0 GPRESSURE: 283600 0 0 0 0 0 0 0 0 0 PRESSAVG: 283600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283600 0 0 0 0 0 0 0 0 0 ENERGY: 283600 232.5495 710.0951 302.5310 44.1650 -22776.8253 1585.9445 3.7081 0.0000 4365.3453 -15532.4869 314.6518 -15514.2036 -15513.9745 313.8186 PRESSURE: 283650 0 0 0 0 0 0 0 0 0 GPRESSURE: 283650 0 0 0 0 0 0 0 0 0 PRESSAVG: 283650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283650 0 0 0 0 0 0 0 0 0 ENERGY: 283650 262.1047 688.6286 284.2087 31.3625 -22898.7289 1642.8759 3.3392 0.0000 4453.3426 -15532.8666 320.9946 -15514.3813 -15514.7142 315.2287 PRESSURE: 283700 0 0 0 0 0 0 0 0 0 GPRESSURE: 283700 0 0 0 0 0 0 0 0 0 PRESSAVG: 283700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283700 0 0 0 0 0 0 0 0 0 ENERGY: 283700 231.2229 699.7786 299.2853 41.9210 -22786.0158 1596.5769 1.7394 0.0000 4382.7343 -15532.7574 315.9052 -15514.4603 -15514.3473 316.4704 PRESSURE: 283750 0 0 0 0 0 0 0 0 0 GPRESSURE: 283750 0 0 0 0 0 0 0 0 0 PRESSAVG: 283750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283750 0 0 0 0 0 0 0 0 0 ENERGY: 283750 232.4212 686.4163 311.5210 39.1123 -22708.7916 1549.9732 6.1400 0.0000 4350.0382 -15533.1695 313.5485 -15515.2026 -15514.5073 315.0195 PRESSURE: 283800 0 0 0 0 0 0 0 0 0 GPRESSURE: 283800 0 0 0 0 0 0 0 0 0 PRESSAVG: 283800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283800 0 0 0 0 0 0 0 0 0 ENERGY: 283800 237.4441 711.9140 308.4803 48.5994 -22914.9233 1687.6179 4.5874 0.0000 4384.0022 -15532.2780 315.9966 -15513.8638 -15514.5103 314.5552 PRESSURE: 283850 0 0 0 0 0 0 0 0 0 GPRESSURE: 283850 0 0 0 0 0 0 0 0 0 PRESSAVG: 283850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283850 0 0 0 0 0 0 0 0 0 ENERGY: 283850 218.2839 721.6284 301.6801 36.2703 -22825.2417 1587.7295 3.4014 0.0000 4423.1990 -15533.0490 318.8219 -15514.8131 -15514.4452 318.7616 PRESSURE: 283900 0 0 0 0 0 0 0 0 0 GPRESSURE: 283900 0 0 0 0 0 0 0 0 0 PRESSAVG: 283900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283900 0 0 0 0 0 0 0 0 0 ENERGY: 283900 247.3749 722.1730 307.3006 47.6713 -22873.2201 1629.9184 7.1199 0.0000 4379.1171 -15532.5450 315.6445 -15514.0611 -15514.7240 316.5117 PRESSURE: 283950 0 0 0 0 0 0 0 0 0 GPRESSURE: 283950 0 0 0 0 0 0 0 0 0 PRESSAVG: 283950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283950 0 0 0 0 0 0 0 0 0 ENERGY: 283950 249.2277 721.7251 298.4895 40.4180 -22850.7253 1636.6963 6.1858 0.0000 4366.5930 -15531.3898 314.7418 -15512.6176 -15514.2179 316.0117 PRESSURE: 284000 0 0 0 0 0 0 0 0 0 GPRESSURE: 284000 0 0 0 0 0 0 0 0 0 PRESSAVG: 284000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284000 0 0 0 0 0 0 0 0 0 TIMING: 284000 CPU: 40335.4, 0.141738/step Wall: 40378.2, 0.141726/step, 8.50358 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 284000 243.8045 729.3353 298.5925 40.7656 -22851.8761 1654.9800 4.6817 0.0000 4347.6412 -15532.0752 313.3757 -15513.2869 -15514.8885 316.4218 PRESSURE: 284050 0 0 0 0 0 0 0 0 0 GPRESSURE: 284050 0 0 0 0 0 0 0 0 0 PRESSAVG: 284050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284050 0 0 0 0 0 0 0 0 0 ENERGY: 284050 252.1662 696.7884 306.0107 39.2677 -22928.7640 1687.4045 2.9148 0.0000 4411.4723 -15532.7393 317.9766 -15513.8103 -15515.0769 316.8622 PRESSURE: 284100 0 0 0 0 0 0 0 0 0 GPRESSURE: 284100 0 0 0 0 0 0 0 0 0 PRESSAVG: 284100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284100 0 0 0 0 0 0 0 0 0 ENERGY: 284100 225.6421 704.7058 300.4454 36.3920 -22874.6909 1670.7520 3.7137 0.0000 4400.4989 -15532.5410 317.1857 -15513.8177 -15514.4882 320.1369 PRESSURE: 284150 0 0 0 0 0 0 0 0 0 GPRESSURE: 284150 0 0 0 0 0 0 0 0 0 PRESSAVG: 284150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284150 0 0 0 0 0 0 0 0 0 ENERGY: 284150 257.0318 734.5694 297.5987 37.3176 -22909.4402 1656.9872 1.0304 0.0000 4393.8775 -15531.0277 316.7084 -15511.8866 -15514.4136 318.8506 PRESSURE: 284200 0 0 0 0 0 0 0 0 0 GPRESSURE: 284200 0 0 0 0 0 0 0 0 0 PRESSAVG: 284200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284200 0 0 0 0 0 0 0 0 0 ENERGY: 284200 225.1787 691.3705 308.5207 39.5592 -22848.4131 1659.0738 3.5350 0.0000 4386.8708 -15534.3045 316.2034 -15516.4640 -15514.2726 316.8703 PRESSURE: 284250 0 0 0 0 0 0 0 0 0 GPRESSURE: 284250 0 0 0 0 0 0 0 0 0 PRESSAVG: 284250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284250 0 0 0 0 0 0 0 0 0 ENERGY: 284250 241.5647 685.0383 308.5352 40.9601 -22730.6010 1647.6043 2.2928 0.0000 4272.8247 -15531.7811 307.9830 -15513.4499 -15514.0530 315.1211 PRESSURE: 284300 0 0 0 0 0 0 0 0 0 GPRESSURE: 284300 0 0 0 0 0 0 0 0 0 PRESSAVG: 284300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284300 0 0 0 0 0 0 0 0 0 ENERGY: 284300 267.2946 684.2442 293.6193 51.4688 -22812.6094 1609.9070 4.7264 0.0000 4369.6806 -15531.6685 314.9643 -15512.9888 -15515.1410 314.5732 PRESSURE: 284350 0 0 0 0 0 0 0 0 0 GPRESSURE: 284350 0 0 0 0 0 0 0 0 0 PRESSAVG: 284350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284350 0 0 0 0 0 0 0 0 0 ENERGY: 284350 218.6538 686.1439 291.6797 43.2479 -22600.6650 1464.0424 5.9126 0.0000 4357.6845 -15533.3003 314.0996 -15515.5153 -15514.2397 312.9510 PRESSURE: 284400 0 0 0 0 0 0 0 0 0 GPRESSURE: 284400 0 0 0 0 0 0 0 0 0 PRESSAVG: 284400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284400 0 0 0 0 0 0 0 0 0 ENERGY: 284400 236.6125 702.1940 310.6630 41.5411 -22692.3443 1518.6492 5.7813 0.0000 4345.1784 -15531.7249 313.1982 -15513.4405 -15514.2006 311.9383 PRESSURE: 284450 0 0 0 0 0 0 0 0 0 GPRESSURE: 284450 0 0 0 0 0 0 0 0 0 PRESSAVG: 284450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284450 0 0 0 0 0 0 0 0 0 ENERGY: 284450 241.9181 716.7241 308.4229 39.5772 -22632.8388 1471.8055 6.9849 0.0000 4314.8259 -15532.5801 311.0104 -15514.4215 -15514.6946 312.7351 PRESSURE: 284500 0 0 0 0 0 0 0 0 0 GPRESSURE: 284500 0 0 0 0 0 0 0 0 0 PRESSAVG: 284500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284500 0 0 0 0 0 0 0 0 0 TIMING: 284500 CPU: 40406.6, 0.14242/step Wall: 40449.7, 0.14307/step, 8.56432 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 284500 243.0105 680.3572 301.7653 47.4445 -22659.6327 1560.5510 4.6716 0.0000 4289.2154 -15532.6173 309.1644 -15514.3076 -15514.7823 311.5100 PRESSURE: 284550 0 0 0 0 0 0 0 0 0 GPRESSURE: 284550 0 0 0 0 0 0 0 0 0 PRESSAVG: 284550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284550 0 0 0 0 0 0 0 0 0 ENERGY: 284550 237.5674 733.6108 316.0144 44.7287 -22866.3730 1646.7148 2.4881 0.0000 4354.0301 -15531.2187 313.8362 -15512.5160 -15514.2702 314.3797 PRESSURE: 284600 0 0 0 0 0 0 0 0 0 GPRESSURE: 284600 0 0 0 0 0 0 0 0 0 PRESSAVG: 284600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284600 0 0 0 0 0 0 0 0 0 ENERGY: 284600 230.4901 709.2073 313.1645 32.9840 -22820.8603 1554.0275 5.9799 0.0000 4441.4547 -15533.5523 320.1377 -15515.4696 -15514.8142 316.7406 PRESSURE: 284650 0 0 0 0 0 0 0 0 0 GPRESSURE: 284650 0 0 0 0 0 0 0 0 0 PRESSAVG: 284650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284650 0 0 0 0 0 0 0 0 0 ENERGY: 284650 239.9642 700.0940 295.2786 36.9141 -22938.1428 1660.5963 6.2354 0.0000 4465.8913 -15533.1689 321.8991 -15515.0269 -15514.3306 316.2783 PRESSURE: 284700 0 0 0 0 0 0 0 0 0 GPRESSURE: 284700 0 0 0 0 0 0 0 0 0 PRESSAVG: 284700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284700 0 0 0 0 0 0 0 0 0 ENERGY: 284700 238.0054 725.0264 292.2984 44.6577 -22821.5180 1578.4823 4.8428 0.0000 4405.5041 -15532.7008 317.5464 -15514.5039 -15514.1554 314.6350 PRESSURE: 284750 0 0 0 0 0 0 0 0 0 GPRESSURE: 284750 0 0 0 0 0 0 0 0 0 PRESSAVG: 284750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284750 0 0 0 0 0 0 0 0 0 ENERGY: 284750 218.7202 707.5045 293.2478 52.5184 -22821.7446 1651.9730 5.0258 0.0000 4360.2101 -15532.5448 314.2817 -15514.2091 -15514.3779 315.9369 PRESSURE: 284800 0 0 0 0 0 0 0 0 0 GPRESSURE: 284800 0 0 0 0 0 0 0 0 0 PRESSAVG: 284800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284800 0 0 0 0 0 0 0 0 0 ENERGY: 284800 244.3596 724.5120 299.3910 54.9773 -22887.5928 1673.2401 6.0850 0.0000 4353.2239 -15531.8038 313.7781 -15513.1777 -15514.5845 315.2514 PRESSURE: 284850 0 0 0 0 0 0 0 0 0 GPRESSURE: 284850 0 0 0 0 0 0 0 0 0 PRESSAVG: 284850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284850 0 0 0 0 0 0 0 0 0 ENERGY: 284850 223.7541 731.2592 293.3692 51.4057 -22747.0670 1561.7219 5.2049 0.0000 4347.5080 -15532.8440 313.3661 -15514.5649 -15514.2450 317.9044 PRESSURE: 284900 0 0 0 0 0 0 0 0 0 GPRESSURE: 284900 0 0 0 0 0 0 0 0 0 PRESSAVG: 284900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284900 0 0 0 0 0 0 0 0 0 ENERGY: 284900 261.8545 716.0103 290.3483 38.6034 -22881.4949 1632.1434 2.7333 0.0000 4407.5783 -15532.2234 317.6960 -15513.6069 -15514.8419 316.8362 PRESSURE: 284950 0 0 0 0 0 0 0 0 0 GPRESSURE: 284950 0 0 0 0 0 0 0 0 0 PRESSAVG: 284950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284950 0 0 0 0 0 0 0 0 0 ENERGY: 284950 254.1390 721.4029 296.2226 44.8030 -22768.6884 1562.9942 3.5717 0.0000 4352.7833 -15532.7717 313.7464 -15514.4320 -15514.8558 314.4159 PRESSURE: 285000 0 0 0 0 0 0 0 0 0 GPRESSURE: 285000 0 0 0 0 0 0 0 0 0 PRESSAVG: 285000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285000 0 0 0 0 0 0 0 0 0 TIMING: 285000 CPU: 40477.3, 0.141291/step Wall: 40520.4, 0.14127/step, 8.43698 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 285000 242.0345 716.8503 304.7624 44.8848 -22905.1312 1679.6165 3.1874 0.0000 4381.7891 -15532.0063 315.8371 -15513.2575 -15514.6547 315.8384 PRESSURE: 285050 0 0 0 0 0 0 0 0 0 GPRESSURE: 285050 0 0 0 0 0 0 0 0 0 PRESSAVG: 285050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285050 0 0 0 0 0 0 0 0 0 ENERGY: 285050 255.6639 690.1152 318.5174 38.0607 -22808.9969 1591.5406 5.1914 0.0000 4378.4269 -15531.4808 315.5947 -15512.7838 -15514.2976 316.6806 PRESSURE: 285100 0 0 0 0 0 0 0 0 0 GPRESSURE: 285100 0 0 0 0 0 0 0 0 0 PRESSAVG: 285100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285100 0 0 0 0 0 0 0 0 0 ENERGY: 285100 239.2137 726.1221 301.0927 42.5588 -22777.2692 1574.0819 10.0219 0.0000 4351.5043 -15532.6737 313.6542 -15514.2856 -15514.4921 314.9916 PRESSURE: 285150 0 0 0 0 0 0 0 0 0 GPRESSURE: 285150 0 0 0 0 0 0 0 0 0 PRESSAVG: 285150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285150 0 0 0 0 0 0 0 0 0 ENERGY: 285150 248.9548 674.7136 293.3919 43.0741 -22745.0971 1552.8767 2.7128 0.0000 4396.1399 -15533.2334 316.8715 -15515.0143 -15514.4163 313.5982 PRESSURE: 285200 0 0 0 0 0 0 0 0 0 GPRESSURE: 285200 0 0 0 0 0 0 0 0 0 PRESSAVG: 285200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285200 0 0 0 0 0 0 0 0 0 ENERGY: 285200 244.9512 739.4120 310.1418 33.4895 -22934.7204 1647.0119 5.3850 0.0000 4422.2978 -15532.0313 318.7569 -15513.2978 -15514.8800 315.0892 PRESSURE: 285250 0 0 0 0 0 0 0 0 0 GPRESSURE: 285250 0 0 0 0 0 0 0 0 0 PRESSAVG: 285250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285250 0 0 0 0 0 0 0 0 0 ENERGY: 285250 231.5523 707.0582 314.4076 49.4204 -22929.2562 1640.8090 2.7063 0.0000 4449.5873 -15533.7151 320.7239 -15515.7083 -15514.6450 316.4623 PRESSURE: 285300 0 0 0 0 0 0 0 0 0 GPRESSURE: 285300 0 0 0 0 0 0 0 0 0 PRESSAVG: 285300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285300 0 0 0 0 0 0 0 0 0 ENERGY: 285300 240.0635 705.9693 311.2264 36.5203 -22837.0284 1541.1994 2.1681 0.0000 4464.8981 -15534.9833 321.8275 -15517.4195 -15514.5471 314.5733 PRESSURE: 285350 0 0 0 0 0 0 0 0 0 GPRESSURE: 285350 0 0 0 0 0 0 0 0 0 PRESSAVG: 285350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285350 0 0 0 0 0 0 0 0 0 ENERGY: 285350 239.3122 720.0860 308.1279 39.8228 -22847.4414 1672.9469 2.6927 0.0000 4333.1525 -15531.3002 312.3314 -15512.4901 -15514.2007 315.4053 PRESSURE: 285400 0 0 0 0 0 0 0 0 0 GPRESSURE: 285400 0 0 0 0 0 0 0 0 0 PRESSAVG: 285400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285400 0 0 0 0 0 0 0 0 0 ENERGY: 285400 211.7484 702.0181 295.8330 36.5445 -22773.8479 1555.8752 1.3156 0.0000 4436.9818 -15533.5312 319.8153 -15515.5527 -15514.4902 316.4019 PRESSURE: 285450 0 0 0 0 0 0 0 0 0 GPRESSURE: 285450 0 0 0 0 0 0 0 0 0 PRESSAVG: 285450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285450 0 0 0 0 0 0 0 0 0 ENERGY: 285450 218.7631 682.4930 301.7208 37.8311 -22931.6375 1684.3837 3.8467 0.0000 4468.1759 -15534.4231 322.0638 -15516.7157 -15514.7970 319.8942 PRESSURE: 285500 0 0 0 0 0 0 0 0 0 GPRESSURE: 285500 0 0 0 0 0 0 0 0 0 PRESSAVG: 285500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285500 0 0 0 0 0 0 0 0 0 TIMING: 285500 CPU: 40548.4, 0.142284/step Wall: 40591.5, 0.142281/step, 8.47758 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 285500 225.0380 738.0047 301.9156 46.3103 -22752.6960 1585.5381 2.2507 0.0000 4322.2812 -15531.3574 311.5478 -15512.7932 -15514.3012 314.9567 PRESSURE: 285550 0 0 0 0 0 0 0 0 0 GPRESSURE: 285550 0 0 0 0 0 0 0 0 0 PRESSAVG: 285550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285550 0 0 0 0 0 0 0 0 0 ENERGY: 285550 229.0042 738.8143 289.3576 44.4792 -22710.0445 1524.9477 2.4711 0.0000 4349.5050 -15531.4653 313.5101 -15512.8593 -15514.2658 312.8606 PRESSURE: 285600 0 0 0 0 0 0 0 0 0 GPRESSURE: 285600 0 0 0 0 0 0 0 0 0 PRESSAVG: 285600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285600 0 0 0 0 0 0 0 0 0 ENERGY: 285600 247.8314 751.0643 297.0602 42.9311 -22902.7499 1623.9620 3.9558 0.0000 4403.0703 -15532.8748 317.3710 -15514.2352 -15514.8971 315.8480 PRESSURE: 285650 0 0 0 0 0 0 0 0 0 GPRESSURE: 285650 0 0 0 0 0 0 0 0 0 PRESSAVG: 285650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285650 0 0 0 0 0 0 0 0 0 ENERGY: 285650 227.1760 725.8342 286.2863 45.0463 -22843.0060 1621.4530 2.5421 0.0000 4402.7730 -15531.8950 317.3496 -15512.9463 -15514.2495 316.8288 PRESSURE: 285700 0 0 0 0 0 0 0 0 0 GPRESSURE: 285700 0 0 0 0 0 0 0 0 0 PRESSAVG: 285700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285700 0 0 0 0 0 0 0 0 0 ENERGY: 285700 248.3930 732.5235 291.9814 31.0847 -22801.2902 1589.0355 5.6631 0.0000 4369.1969 -15533.4122 314.9294 -15515.1229 -15514.3072 315.2146 PRESSURE: 285750 0 0 0 0 0 0 0 0 0 GPRESSURE: 285750 0 0 0 0 0 0 0 0 0 PRESSAVG: 285750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285750 0 0 0 0 0 0 0 0 0 ENERGY: 285750 232.5381 720.8908 302.7724 48.5535 -22777.9284 1614.0806 8.4403 0.0000 4317.8304 -15532.8223 311.2270 -15514.4958 -15514.1584 312.6578 PRESSURE: 285800 0 0 0 0 0 0 0 0 0 GPRESSURE: 285800 0 0 0 0 0 0 0 0 0 PRESSAVG: 285800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285800 0 0 0 0 0 0 0 0 0 ENERGY: 285800 242.4447 728.2497 300.0115 44.3725 -22769.6528 1538.1632 5.2825 0.0000 4378.1877 -15532.9411 315.5775 -15514.7516 -15514.3829 313.7228 PRESSURE: 285850 0 0 0 0 0 0 0 0 0 GPRESSURE: 285850 0 0 0 0 0 0 0 0 0 PRESSAVG: 285850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285850 0 0 0 0 0 0 0 0 0 ENERGY: 285850 234.3270 701.3642 295.2542 43.0596 -22809.1348 1606.1248 3.9024 0.0000 4391.5075 -15533.5952 316.5376 -15515.6426 -15514.3903 315.9114 PRESSURE: 285900 0 0 0 0 0 0 0 0 0 GPRESSURE: 285900 0 0 0 0 0 0 0 0 0 PRESSAVG: 285900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285900 0 0 0 0 0 0 0 0 0 ENERGY: 285900 221.7487 709.4900 295.6951 41.6118 -22804.5450 1633.3837 7.1304 0.0000 4362.6559 -15532.8294 314.4580 -15514.6067 -15514.6989 314.6159 PRESSURE: 285950 0 0 0 0 0 0 0 0 0 GPRESSURE: 285950 0 0 0 0 0 0 0 0 0 PRESSAVG: 285950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285950 0 0 0 0 0 0 0 0 0 ENERGY: 285950 241.2691 696.3370 289.9094 40.2519 -22741.7083 1567.6667 2.8858 0.0000 4370.2426 -15533.1457 315.0048 -15515.4535 -15514.2366 314.1852 PRESSURE: 286000 0 0 0 0 0 0 0 0 0 GPRESSURE: 286000 0 0 0 0 0 0 0 0 0 PRESSAVG: 286000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286000 0 0 0 0 0 0 0 0 0 TIMING: 286000 CPU: 40619.6, 0.142436/step Wall: 40662.7, 0.142419/step, 8.46604 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 286000 234.2262 719.4247 287.8436 40.5755 -22731.2119 1598.7126 0.9959 0.0000 4317.9115 -15531.5220 311.2328 -15513.4762 -15513.9357 314.0844 PRESSURE: 286050 0 0 0 0 0 0 0 0 0 GPRESSURE: 286050 0 0 0 0 0 0 0 0 0 PRESSAVG: 286050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286050 0 0 0 0 0 0 0 0 0 ENERGY: 286050 227.1927 717.5788 308.5184 45.0000 -22690.8720 1540.9549 2.8737 0.0000 4317.6557 -15531.0977 311.2144 -15512.9839 -15514.3777 313.5023 PRESSURE: 286100 0 0 0 0 0 0 0 0 0 GPRESSURE: 286100 0 0 0 0 0 0 0 0 0 PRESSAVG: 286100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286100 0 0 0 0 0 0 0 0 0 ENERGY: 286100 233.8288 686.3490 298.9889 47.4953 -22665.1117 1533.9594 2.3883 0.0000 4330.0204 -15532.0817 312.1056 -15514.4078 -15514.2906 314.3534 PRESSURE: 286150 0 0 0 0 0 0 0 0 0 GPRESSURE: 286150 0 0 0 0 0 0 0 0 0 PRESSAVG: 286150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286150 0 0 0 0 0 0 0 0 0 ENERGY: 286150 224.0139 697.4394 300.8055 40.8187 -22648.3990 1551.6515 2.5286 0.0000 4298.3213 -15532.8201 309.8208 -15515.4789 -15514.1826 311.8377 PRESSURE: 286200 0 0 0 0 0 0 0 0 0 GPRESSURE: 286200 0 0 0 0 0 0 0 0 0 PRESSAVG: 286200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286200 0 0 0 0 0 0 0 0 0 ENERGY: 286200 237.9553 683.4735 308.2367 42.0393 -22847.6559 1666.8945 4.2354 0.0000 4371.6447 -15533.1765 315.1059 -15515.5037 -15514.5631 314.5734 PRESSURE: 286250 0 0 0 0 0 0 0 0 0 GPRESSURE: 286250 0 0 0 0 0 0 0 0 0 PRESSAVG: 286250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286250 0 0 0 0 0 0 0 0 0 ENERGY: 286250 224.7441 687.7710 314.5462 43.3837 -22841.0899 1627.1032 8.2935 0.0000 4401.4170 -15533.8312 317.2518 -15516.2075 -15514.3899 316.4926 PRESSURE: 286300 0 0 0 0 0 0 0 0 0 GPRESSURE: 286300 0 0 0 0 0 0 0 0 0 PRESSAVG: 286300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286300 0 0 0 0 0 0 0 0 0 ENERGY: 286300 229.8167 706.6569 311.8128 38.7914 -22846.6946 1634.6675 6.5523 0.0000 4384.9222 -15533.4748 316.0629 -15515.3767 -15514.6996 314.9734 PRESSURE: 286350 0 0 0 0 0 0 0 0 0 GPRESSURE: 286350 0 0 0 0 0 0 0 0 0 PRESSAVG: 286350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286350 0 0 0 0 0 0 0 0 0 ENERGY: 286350 247.1573 706.7323 300.7310 43.8853 -22802.8381 1596.3721 3.8050 0.0000 4370.5407 -15533.6145 315.0263 -15515.6949 -15514.5041 314.3996 PRESSURE: 286400 0 0 0 0 0 0 0 0 0 GPRESSURE: 286400 0 0 0 0 0 0 0 0 0 PRESSAVG: 286400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286400 0 0 0 0 0 0 0 0 0 ENERGY: 286400 232.1544 695.9466 302.0260 40.3058 -22822.9040 1562.5093 6.6177 0.0000 4448.7620 -15534.5823 320.6645 -15516.7721 -15514.6702 315.8578 PRESSURE: 286450 0 0 0 0 0 0 0 0 0 GPRESSURE: 286450 0 0 0 0 0 0 0 0 0 PRESSAVG: 286450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286450 0 0 0 0 0 0 0 0 0 ENERGY: 286450 228.5313 685.9700 285.0259 36.0497 -22797.4487 1659.8726 1.4896 0.0000 4366.9464 -15533.5632 314.7672 -15515.4419 -15513.9668 315.4231 PRESSURE: 286500 0 0 0 0 0 0 0 0 0 GPRESSURE: 286500 0 0 0 0 0 0 0 0 0 PRESSAVG: 286500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286500 0 0 0 0 0 0 0 0 0 TIMING: 286500 CPU: 40690.9, 0.142584/step Wall: 40734.3, 0.143227/step, 8.49417 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 286500 220.3657 711.6222 296.9515 43.7425 -22813.1698 1612.9145 3.9320 0.0000 4391.9016 -15531.7399 316.5660 -15513.1322 -15514.2485 314.7869 PRESSURE: 286550 0 0 0 0 0 0 0 0 0 GPRESSURE: 286550 0 0 0 0 0 0 0 0 0 PRESSAVG: 286550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286550 0 0 0 0 0 0 0 0 0 ENERGY: 286550 251.2881 696.5497 303.8793 34.6848 -22744.3020 1586.2509 3.8621 0.0000 4335.6061 -15532.1809 312.5082 -15513.6503 -15514.3172 317.0538 PRESSURE: 286600 0 0 0 0 0 0 0 0 0 GPRESSURE: 286600 0 0 0 0 0 0 0 0 0 PRESSAVG: 286600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286600 0 0 0 0 0 0 0 0 0 ENERGY: 286600 257.6728 702.2310 309.4729 47.3882 -22856.9142 1644.0972 3.4117 0.0000 4359.1337 -15533.5066 314.2041 -15515.1565 -15514.8198 315.6182 PRESSURE: 286650 0 0 0 0 0 0 0 0 0 GPRESSURE: 286650 0 0 0 0 0 0 0 0 0 PRESSAVG: 286650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286650 0 0 0 0 0 0 0 0 0 ENERGY: 286650 241.8636 714.6661 302.9489 38.4505 -22823.1502 1553.7383 4.9500 0.0000 4433.0081 -15533.5247 319.5289 -15515.3239 -15514.2706 315.1077 PRESSURE: 286700 0 0 0 0 0 0 0 0 0 GPRESSURE: 286700 0 0 0 0 0 0 0 0 0 PRESSAVG: 286700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286700 0 0 0 0 0 0 0 0 0 ENERGY: 286700 247.9699 713.8122 299.3231 33.8832 -22796.7908 1609.5934 2.3664 0.0000 4357.2304 -15532.6123 314.0669 -15514.4353 -15513.8123 316.8363 PRESSURE: 286750 0 0 0 0 0 0 0 0 0 GPRESSURE: 286750 0 0 0 0 0 0 0 0 0 PRESSAVG: 286750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286750 0 0 0 0 0 0 0 0 0 ENERGY: 286750 228.1555 727.1977 283.4736 47.3647 -22614.3818 1504.4406 2.9287 0.0000 4289.6223 -15531.1986 309.1937 -15512.7383 -15513.8376 314.0573 PRESSURE: 286800 0 0 0 0 0 0 0 0 0 GPRESSURE: 286800 0 0 0 0 0 0 0 0 0 PRESSAVG: 286800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286800 0 0 0 0 0 0 0 0 0 ENERGY: 286800 206.8160 730.9575 318.2764 41.2941 -22773.2840 1597.2136 6.3532 0.0000 4338.9678 -15533.4055 312.7505 -15515.5528 -15514.8341 312.2855 PRESSURE: 286850 0 0 0 0 0 0 0 0 0 GPRESSURE: 286850 0 0 0 0 0 0 0 0 0 PRESSAVG: 286850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286850 0 0 0 0 0 0 0 0 0 ENERGY: 286850 242.0535 674.3150 303.7905 41.8964 -22891.9482 1685.6146 4.4285 0.0000 4406.6128 -15533.2370 317.6264 -15515.0339 -15515.0527 315.4688 PRESSURE: 286900 0 0 0 0 0 0 0 0 0 GPRESSURE: 286900 0 0 0 0 0 0 0 0 0 PRESSAVG: 286900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286900 0 0 0 0 0 0 0 0 0 ENERGY: 286900 256.4706 699.5805 291.1130 41.1670 -22687.0301 1554.7525 8.3451 0.0000 4303.1434 -15532.4580 310.1683 -15514.1423 -15514.2862 314.0054 PRESSURE: 286950 0 0 0 0 0 0 0 0 0 GPRESSURE: 286950 0 0 0 0 0 0 0 0 0 PRESSAVG: 286950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286950 0 0 0 0 0 0 0 0 0 ENERGY: 286950 232.6070 689.2239 290.7006 39.0314 -22815.6379 1677.5412 2.1417 0.0000 4352.0533 -15532.3389 313.6937 -15514.0069 -15514.3540 314.2251 PRESSURE: 287000 0 0 0 0 0 0 0 0 0 GPRESSURE: 287000 0 0 0 0 0 0 0 0 0 PRESSAVG: 287000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287000 0 0 0 0 0 0 0 0 0 TIMING: 287000 CPU: 40761.9, 0.14185/step Wall: 40805.3, 0.141831/step, 8.39167 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 287000 235.8189 718.2688 294.0617 40.9240 -22739.3719 1649.5131 4.9874 0.0000 4264.4330 -15531.3650 307.3781 -15512.7904 -15514.2364 312.7273 PRESSURE: 287050 0 0 0 0 0 0 0 0 0 GPRESSURE: 287050 0 0 0 0 0 0 0 0 0 PRESSAVG: 287050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287050 0 0 0 0 0 0 0 0 0 ENERGY: 287050 225.5486 705.9613 287.3182 38.3574 -22694.6831 1547.8885 3.4782 0.0000 4352.2653 -15533.8655 313.7090 -15515.8266 -15514.7872 309.8504 PRESSURE: 287100 0 0 0 0 0 0 0 0 0 GPRESSURE: 287100 0 0 0 0 0 0 0 0 0 PRESSAVG: 287100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287100 0 0 0 0 0 0 0 0 0 ENERGY: 287100 236.4156 678.7981 298.8591 46.9699 -22877.2036 1655.0062 4.9002 0.0000 4421.5453 -15534.7092 318.7027 -15516.5798 -15515.0186 312.5631 PRESSURE: 287150 0 0 0 0 0 0 0 0 0 GPRESSURE: 287150 0 0 0 0 0 0 0 0 0 PRESSAVG: 287150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287150 0 0 0 0 0 0 0 0 0 ENERGY: 287150 257.1020 694.8139 289.0520 41.7003 -22848.8914 1667.1791 7.6279 0.0000 4359.7130 -15531.7031 314.2458 -15512.7207 -15514.1605 316.2260 PRESSURE: 287200 0 0 0 0 0 0 0 0 0 GPRESSURE: 287200 0 0 0 0 0 0 0 0 0 PRESSAVG: 287200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287200 0 0 0 0 0 0 0 0 0 ENERGY: 287200 213.0195 698.8705 297.2904 39.4006 -22806.2429 1633.2692 4.9785 0.0000 4385.7041 -15533.7101 316.1193 -15515.5660 -15514.1230 314.7346 PRESSURE: 287250 0 0 0 0 0 0 0 0 0 GPRESSURE: 287250 0 0 0 0 0 0 0 0 0 PRESSAVG: 287250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287250 0 0 0 0 0 0 0 0 0 ENERGY: 287250 217.0883 714.4904 301.1937 42.1458 -22859.0810 1667.0811 3.1265 0.0000 4380.2503 -15533.7050 315.7262 -15515.8378 -15513.7832 316.0107 PRESSURE: 287300 0 0 0 0 0 0 0 0 0 GPRESSURE: 287300 0 0 0 0 0 0 0 0 0 PRESSAVG: 287300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287300 0 0 0 0 0 0 0 0 0 ENERGY: 287300 249.0494 674.4839 304.0068 38.5108 -22693.7498 1580.9775 1.7028 0.0000 4312.1299 -15532.8887 310.8161 -15514.5539 -15514.9496 312.6715 PRESSURE: 287350 0 0 0 0 0 0 0 0 0 GPRESSURE: 287350 0 0 0 0 0 0 0 0 0 PRESSAVG: 287350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287350 0 0 0 0 0 0 0 0 0 ENERGY: 287350 246.2820 679.1812 292.3774 45.6670 -22758.4772 1567.6334 1.9959 0.0000 4392.3241 -15533.0160 316.5964 -15514.8931 -15514.1549 312.2884 PRESSURE: 287400 0 0 0 0 0 0 0 0 0 GPRESSURE: 287400 0 0 0 0 0 0 0 0 0 PRESSAVG: 287400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287400 0 0 0 0 0 0 0 0 0 ENERGY: 287400 234.5558 707.7325 314.1887 44.9186 -22935.5470 1687.1260 5.8884 0.0000 4408.3671 -15532.7698 317.7528 -15514.4793 -15514.5014 315.8770 PRESSURE: 287450 0 0 0 0 0 0 0 0 0 GPRESSURE: 287450 0 0 0 0 0 0 0 0 0 PRESSAVG: 287450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287450 0 0 0 0 0 0 0 0 0 ENERGY: 287450 250.2429 712.5730 308.9796 38.4553 -22891.6174 1677.9124 4.2415 0.0000 4367.3448 -15531.8679 314.7959 -15513.3433 -15514.4565 314.5019 PRESSURE: 287500 0 0 0 0 0 0 0 0 0 GPRESSURE: 287500 0 0 0 0 0 0 0 0 0 PRESSAVG: 287500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287500 0 0 0 0 0 0 0 0 0 TIMING: 287500 CPU: 40832.7, 0.141738/step Wall: 40876.1, 0.141718/step, 8.36528 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 287500 242.3070 700.8586 317.6647 36.4783 -22809.1354 1629.9169 8.1138 0.0000 4341.5831 -15532.2130 312.9391 -15513.7781 -15514.4247 313.7460 PRESSURE: 287550 0 0 0 0 0 0 0 0 0 GPRESSURE: 287550 0 0 0 0 0 0 0 0 0 PRESSAVG: 287550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287550 0 0 0 0 0 0 0 0 0 ENERGY: 287550 239.4148 696.8011 311.4021 44.6182 -22761.6375 1613.9738 5.4932 0.0000 4318.1161 -15531.8181 311.2476 -15513.3725 -15514.2356 312.2784 PRESSURE: 287600 0 0 0 0 0 0 0 0 0 GPRESSURE: 287600 0 0 0 0 0 0 0 0 0 PRESSAVG: 287600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287600 0 0 0 0 0 0 0 0 0 ENERGY: 287600 236.4495 735.7943 309.1431 35.5485 -22829.6574 1640.0597 8.1494 0.0000 4331.9929 -15532.5201 312.2478 -15514.1394 -15514.4929 314.5341 PRESSURE: 287650 0 0 0 0 0 0 0 0 0 GPRESSURE: 287650 0 0 0 0 0 0 0 0 0 PRESSAVG: 287650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287650 0 0 0 0 0 0 0 0 0 ENERGY: 287650 229.6725 723.2228 308.1788 39.4478 -22819.8351 1696.8898 5.3125 0.0000 4283.6456 -15533.4654 308.7629 -15515.4544 -15514.2272 313.4481 PRESSURE: 287700 0 0 0 0 0 0 0 0 0 GPRESSURE: 287700 0 0 0 0 0 0 0 0 0 PRESSAVG: 287700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287700 0 0 0 0 0 0 0 0 0 ENERGY: 287700 217.4911 664.2897 308.6210 41.2911 -22695.7609 1572.4601 3.3422 0.0000 4354.8418 -15533.4239 313.8947 -15515.2996 -15514.4762 312.4896 PRESSURE: 287750 0 0 0 0 0 0 0 0 0 GPRESSURE: 287750 0 0 0 0 0 0 0 0 0 PRESSAVG: 287750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287750 0 0 0 0 0 0 0 0 0 ENERGY: 287750 235.2423 712.9173 308.7696 49.4167 -22827.7600 1650.8456 3.8553 0.0000 4333.8893 -15532.8240 312.3845 -15514.4577 -15514.6840 313.6653 PRESSURE: 287800 0 0 0 0 0 0 0 0 0 GPRESSURE: 287800 0 0 0 0 0 0 0 0 0 PRESSAVG: 287800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287800 0 0 0 0 0 0 0 0 0 ENERGY: 287800 210.3795 726.5267 321.7985 39.9241 -22784.7227 1603.2020 3.4671 0.0000 4347.0106 -15532.4142 313.3303 -15514.2549 -15513.8871 314.9744 PRESSURE: 287850 0 0 0 0 0 0 0 0 0 GPRESSURE: 287850 0 0 0 0 0 0 0 0 0 PRESSAVG: 287850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287850 0 0 0 0 0 0 0 0 0 ENERGY: 287850 227.1469 717.6682 307.1911 34.4887 -22832.9952 1662.6257 4.3532 0.0000 4347.0049 -15532.5165 313.3299 -15514.3578 -15514.3255 315.1501 PRESSURE: 287900 0 0 0 0 0 0 0 0 0 GPRESSURE: 287900 0 0 0 0 0 0 0 0 0 PRESSAVG: 287900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287900 0 0 0 0 0 0 0 0 0 ENERGY: 287900 250.2810 712.6818 302.8318 40.7502 -22813.5053 1615.6335 6.5644 0.0000 4352.8944 -15531.8681 313.7544 -15513.4907 -15514.4676 314.8432 PRESSURE: 287950 0 0 0 0 0 0 0 0 0 GPRESSURE: 287950 0 0 0 0 0 0 0 0 0 PRESSAVG: 287950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287950 0 0 0 0 0 0 0 0 0 ENERGY: 287950 238.1870 682.3215 303.4582 37.9546 -22804.7403 1635.9208 1.6885 0.0000 4371.8387 -15533.3709 315.1199 -15515.5121 -15514.5239 314.3199 PRESSURE: 288000 0 0 0 0 0 0 0 0 0 GPRESSURE: 288000 0 0 0 0 0 0 0 0 0 PRESSAVG: 288000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288000 0 0 0 0 0 0 0 0 0 TIMING: 288000 CPU: 40903.4, 0.141385/step Wall: 40946.8, 0.141363/step, 8.32474 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 288000 246.2120 695.4039 306.4387 35.4909 -22805.6079 1652.0793 0.6777 0.0000 4336.8501 -15532.4552 312.5979 -15514.2076 -15514.7196 313.4746 PRESSURE: 288050 0 0 0 0 0 0 0 0 0 GPRESSURE: 288050 0 0 0 0 0 0 0 0 0 PRESSAVG: 288050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288050 0 0 0 0 0 0 0 0 0 ENERGY: 288050 232.8213 699.8618 308.7283 42.6670 -22759.3163 1616.7974 3.8989 0.0000 4322.3451 -15532.1965 311.5524 -15514.2533 -15513.8626 314.2324 PRESSURE: 288100 0 0 0 0 0 0 0 0 0 GPRESSURE: 288100 0 0 0 0 0 0 0 0 0 PRESSAVG: 288100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288100 0 0 0 0 0 0 0 0 0 ENERGY: 288100 220.4912 704.8026 319.1801 38.6419 -22784.6371 1632.0214 1.9894 0.0000 4334.9051 -15532.6054 312.4577 -15514.7485 -15514.4274 313.1141 PRESSURE: 288150 0 0 0 0 0 0 0 0 0 GPRESSURE: 288150 0 0 0 0 0 0 0 0 0 PRESSAVG: 288150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288150 0 0 0 0 0 0 0 0 0 ENERGY: 288150 234.0399 684.7092 314.0851 42.2308 -22713.6059 1513.9458 4.1582 0.0000 4386.6881 -15533.7489 316.1902 -15516.3944 -15514.5449 312.8502 PRESSURE: 288200 0 0 0 0 0 0 0 0 0 GPRESSURE: 288200 0 0 0 0 0 0 0 0 0 PRESSAVG: 288200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288200 0 0 0 0 0 0 0 0 0 ENERGY: 288200 221.9772 695.5074 318.2962 33.9509 -22733.1411 1654.0563 10.6480 0.0000 4265.7734 -15532.9318 307.4747 -15515.2112 -15514.6276 311.0632 PRESSURE: 288250 0 0 0 0 0 0 0 0 0 GPRESSURE: 288250 0 0 0 0 0 0 0 0 0 PRESSAVG: 288250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288250 0 0 0 0 0 0 0 0 0 ENERGY: 288250 229.7913 704.1675 310.3347 43.9369 -22845.7734 1607.4238 2.0672 0.0000 4416.2255 -15531.8264 318.3192 -15513.8012 -15514.5913 313.4100 PRESSURE: 288300 0 0 0 0 0 0 0 0 0 GPRESSURE: 288300 0 0 0 0 0 0 0 0 0 PRESSAVG: 288300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288300 0 0 0 0 0 0 0 0 0 ENERGY: 288300 224.2105 705.9995 307.1441 44.5317 -22869.7559 1724.4592 2.7515 0.0000 4327.8186 -15532.8408 311.9469 -15515.0174 -15514.5913 314.0805 PRESSURE: 288350 0 0 0 0 0 0 0 0 0 GPRESSURE: 288350 0 0 0 0 0 0 0 0 0 PRESSAVG: 288350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288350 0 0 0 0 0 0 0 0 0 ENERGY: 288350 205.9878 726.6450 290.9467 42.8724 -22790.9008 1574.8947 6.8067 0.0000 4410.2281 -15532.5193 317.8869 -15514.5951 -15514.4139 314.7175 PRESSURE: 288400 0 0 0 0 0 0 0 0 0 GPRESSURE: 288400 0 0 0 0 0 0 0 0 0 PRESSAVG: 288400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288400 0 0 0 0 0 0 0 0 0 ENERGY: 288400 222.2574 700.4090 298.3053 28.7071 -22850.5205 1689.9649 4.2431 0.0000 4374.3742 -15532.2594 315.3026 -15514.2787 -15514.4923 315.8497 PRESSURE: 288450 0 0 0 0 0 0 0 0 0 GPRESSURE: 288450 0 0 0 0 0 0 0 0 0 PRESSAVG: 288450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288450 0 0 0 0 0 0 0 0 0 ENERGY: 288450 218.0970 672.8066 313.7696 37.3613 -22938.7501 1714.7313 4.0641 0.0000 4444.3027 -15533.6174 320.3430 -15515.9786 -15514.5703 316.3647 PRESSURE: 288500 0 0 0 0 0 0 0 0 0 GPRESSURE: 288500 0 0 0 0 0 0 0 0 0 PRESSAVG: 288500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288500 0 0 0 0 0 0 0 0 0 TIMING: 288500 CPU: 40974.3, 0.141764/step Wall: 41018, 0.142411/step, 8.36664 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 288500 215.9311 746.3336 311.6930 39.6744 -22774.7151 1667.3619 4.1096 0.0000 4258.6269 -15530.9846 306.9596 -15512.6670 -15514.0766 314.3600 PRESSURE: 288550 0 0 0 0 0 0 0 0 0 GPRESSURE: 288550 0 0 0 0 0 0 0 0 0 PRESSAVG: 288550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288550 0 0 0 0 0 0 0 0 0 ENERGY: 288550 241.1244 704.3710 314.6274 40.1826 -22798.1176 1609.5612 3.6151 0.0000 4352.4897 -15532.1462 313.7252 -15514.0086 -15514.6292 314.9017 PRESSURE: 288600 0 0 0 0 0 0 0 0 0 GPRESSURE: 288600 0 0 0 0 0 0 0 0 0 PRESSAVG: 288600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288600 0 0 0 0 0 0 0 0 0 ENERGY: 288600 241.3530 707.9664 308.5574 40.8028 -22903.2617 1641.1167 4.2336 0.0000 4425.1827 -15534.0490 318.9649 -15516.3665 -15514.7417 315.8851 PRESSURE: 288650 0 0 0 0 0 0 0 0 0 GPRESSURE: 288650 0 0 0 0 0 0 0 0 0 PRESSAVG: 288650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288650 0 0 0 0 0 0 0 0 0 ENERGY: 288650 244.6404 708.3491 318.6666 37.8754 -22853.1182 1634.4971 2.2405 0.0000 4373.7788 -15533.0703 315.2597 -15515.3470 -15514.1173 314.4410 PRESSURE: 288700 0 0 0 0 0 0 0 0 0 GPRESSURE: 288700 0 0 0 0 0 0 0 0 0 PRESSAVG: 288700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288700 0 0 0 0 0 0 0 0 0 ENERGY: 288700 216.6962 704.7435 323.5480 38.9434 -22646.9772 1478.0630 4.6940 0.0000 4347.7216 -15532.5675 313.3815 -15514.6842 -15514.3991 311.5441 PRESSURE: 288750 0 0 0 0 0 0 0 0 0 GPRESSURE: 288750 0 0 0 0 0 0 0 0 0 PRESSAVG: 288750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288750 0 0 0 0 0 0 0 0 0 ENERGY: 288750 211.4889 707.9845 301.9884 40.7477 -22889.5698 1731.2580 6.9157 0.0000 4355.3318 -15533.8549 313.9301 -15515.9708 -15514.8472 313.1428 PRESSURE: 288800 0 0 0 0 0 0 0 0 0 GPRESSURE: 288800 0 0 0 0 0 0 0 0 0 PRESSAVG: 288800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288800 0 0 0 0 0 0 0 0 0 ENERGY: 288800 266.4508 739.3776 315.6551 39.9472 -22905.4033 1676.9052 8.4791 0.0000 4327.8567 -15530.7316 311.9497 -15511.7189 -15514.6919 315.1806 PRESSURE: 288850 0 0 0 0 0 0 0 0 0 GPRESSURE: 288850 0 0 0 0 0 0 0 0 0 PRESSAVG: 288850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288850 0 0 0 0 0 0 0 0 0 ENERGY: 288850 221.6809 740.8269 310.5551 40.3504 -22932.8450 1727.9735 4.8140 0.0000 4354.5954 -15532.0489 313.8770 -15513.4162 -15514.5107 313.6767 PRESSURE: 288900 0 0 0 0 0 0 0 0 0 GPRESSURE: 288900 0 0 0 0 0 0 0 0 0 PRESSAVG: 288900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288900 0 0 0 0 0 0 0 0 0 ENERGY: 288900 241.2166 709.5517 310.5700 52.1241 -22711.8684 1529.4419 5.8318 0.0000 4329.1473 -15533.9851 312.0427 -15516.1714 -15514.2788 313.8710 PRESSURE: 288950 0 0 0 0 0 0 0 0 0 GPRESSURE: 288950 0 0 0 0 0 0 0 0 0 PRESSAVG: 288950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288950 0 0 0 0 0 0 0 0 0 ENERGY: 288950 241.5174 672.0494 307.5754 48.3356 -22942.8694 1722.7261 8.4363 0.0000 4408.8780 -15533.3510 317.7896 -15515.1411 -15514.6959 313.5343 PRESSURE: 289000 0 0 0 0 0 0 0 0 0 GPRESSURE: 289000 0 0 0 0 0 0 0 0 0 PRESSAVG: 289000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289000 0 0 0 0 0 0 0 0 0 TIMING: 289000 CPU: 41044.8, 0.140963/step Wall: 41088.5, 0.140947/step, 8.26104 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 289000 241.5801 708.2801 302.0265 40.5108 -22869.2695 1663.3281 5.8723 0.0000 4375.4149 -15532.2568 315.3776 -15513.7483 -15514.3749 316.4108 PRESSURE: 289050 0 0 0 0 0 0 0 0 0 GPRESSURE: 289050 0 0 0 0 0 0 0 0 0 PRESSAVG: 289050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289050 0 0 0 0 0 0 0 0 0 ENERGY: 289050 224.7247 725.8428 303.0445 39.5094 -22742.8542 1562.6927 2.8369 0.0000 4352.0252 -15532.1780 313.6917 -15513.5600 -15514.1344 314.5401 PRESSURE: 289100 0 0 0 0 0 0 0 0 0 GPRESSURE: 289100 0 0 0 0 0 0 0 0 0 PRESSAVG: 289100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289100 0 0 0 0 0 0 0 0 0 ENERGY: 289100 247.4949 689.9157 315.5043 35.3681 -22772.0660 1586.1561 7.4711 0.0000 4357.2679 -15532.8879 314.0696 -15514.3640 -15514.8022 315.0564 PRESSURE: 289150 0 0 0 0 0 0 0 0 0 GPRESSURE: 289150 0 0 0 0 0 0 0 0 0 PRESSAVG: 289150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289150 0 0 0 0 0 0 0 0 0 ENERGY: 289150 219.7900 737.5225 306.9791 42.8251 -22814.8460 1621.0742 6.0962 0.0000 4348.1437 -15532.4152 313.4119 -15514.0364 -15514.2214 314.6219 PRESSURE: 289200 0 0 0 0 0 0 0 0 0 GPRESSURE: 289200 0 0 0 0 0 0 0 0 0 PRESSAVG: 289200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289200 0 0 0 0 0 0 0 0 0 ENERGY: 289200 237.6051 690.0218 305.2539 37.4204 -22814.9259 1590.4631 6.1974 0.0000 4413.5731 -15534.3911 318.1281 -15516.6410 -15514.0459 315.2181 PRESSURE: 289250 0 0 0 0 0 0 0 0 0 GPRESSURE: 289250 0 0 0 0 0 0 0 0 0 PRESSAVG: 289250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289250 0 0 0 0 0 0 0 0 0 ENERGY: 289250 237.6607 712.0323 300.7241 44.8301 -22865.6501 1623.7404 3.7250 0.0000 4410.1864 -15532.7510 317.8839 -15514.3338 -15514.1893 316.0724 PRESSURE: 289300 0 0 0 0 0 0 0 0 0 GPRESSURE: 289300 0 0 0 0 0 0 0 0 0 PRESSAVG: 289300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289300 0 0 0 0 0 0 0 0 0 ENERGY: 289300 266.2376 689.1843 293.4463 39.6118 -22926.6537 1684.8660 6.5466 0.0000 4413.8200 -15532.9411 318.1459 -15514.4844 -15514.7013 317.2046 PRESSURE: 289350 0 0 0 0 0 0 0 0 0 GPRESSURE: 289350 0 0 0 0 0 0 0 0 0 PRESSAVG: 289350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289350 0 0 0 0 0 0 0 0 0 ENERGY: 289350 242.1937 726.3953 314.1693 40.4690 -22819.1675 1608.0018 5.4106 0.0000 4349.7599 -15532.7680 313.5284 -15514.1205 -15514.3527 314.6699 PRESSURE: 289400 0 0 0 0 0 0 0 0 0 GPRESSURE: 289400 0 0 0 0 0 0 0 0 0 PRESSAVG: 289400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289400 0 0 0 0 0 0 0 0 0 ENERGY: 289400 209.2277 722.0307 307.4918 34.9737 -22681.3058 1504.5249 4.1782 0.0000 4364.7251 -15534.1537 314.6071 -15516.1556 -15514.4472 311.8316 PRESSURE: 289450 0 0 0 0 0 0 0 0 0 GPRESSURE: 289450 0 0 0 0 0 0 0 0 0 PRESSAVG: 289450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289450 0 0 0 0 0 0 0 0 0 ENERGY: 289450 212.7004 686.1374 303.0517 43.9998 -22775.6881 1611.5199 4.3422 0.0000 4380.6781 -15533.2585 315.7570 -15514.7287 -15514.6872 314.4306 PRESSURE: 289500 0 0 0 0 0 0 0 0 0 GPRESSURE: 289500 0 0 0 0 0 0 0 0 0 PRESSAVG: 289500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289500 0 0 0 0 0 0 0 0 0 TIMING: 289500 CPU: 41115.7, 0.141906/step Wall: 41159.4, 0.141885/step, 8.29633 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 289500 248.3995 703.3491 308.3883 42.6624 -22741.6895 1557.0085 0.9837 0.0000 4349.0156 -15531.8823 313.4748 -15512.9595 -15514.2725 316.2289 PRESSURE: 289550 0 0 0 0 0 0 0 0 0 GPRESSURE: 289550 0 0 0 0 0 0 0 0 0 PRESSAVG: 289550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289550 0 0 0 0 0 0 0 0 0 ENERGY: 289550 244.5309 722.1070 313.0495 36.0274 -22685.8531 1472.4528 5.1063 0.0000 4360.6570 -15531.9222 314.3139 -15513.1729 -15513.9317 315.9901 PRESSURE: 289600 0 0 0 0 0 0 0 0 0 GPRESSURE: 289600 0 0 0 0 0 0 0 0 0 PRESSAVG: 289600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289600 0 0 0 0 0 0 0 0 0 ENERGY: 289600 227.5525 686.9590 314.0606 38.1103 -22741.2623 1581.2456 2.6236 0.0000 4357.2226 -15533.4881 314.0663 -15514.9182 -15514.6867 314.3323 PRESSURE: 289650 0 0 0 0 0 0 0 0 0 GPRESSURE: 289650 0 0 0 0 0 0 0 0 0 PRESSAVG: 289650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289650 0 0 0 0 0 0 0 0 0 ENERGY: 289650 254.8244 680.9298 322.3650 38.7783 -22847.6500 1591.3359 6.3006 0.0000 4419.3488 -15533.7672 318.5444 -15515.2600 -15514.4677 317.5764 PRESSURE: 289700 0 0 0 0 0 0 0 0 0 GPRESSURE: 289700 0 0 0 0 0 0 0 0 0 PRESSAVG: 289700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289700 0 0 0 0 0 0 0 0 0 ENERGY: 289700 233.2237 722.5220 304.7543 42.1851 -22797.9304 1594.4635 3.2795 0.0000 4363.9031 -15533.5992 314.5479 -15515.1660 -15514.2741 314.7563 PRESSURE: 289750 0 0 0 0 0 0 0 0 0 GPRESSURE: 289750 0 0 0 0 0 0 0 0 0 PRESSAVG: 289750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289750 0 0 0 0 0 0 0 0 0 ENERGY: 289750 223.5928 694.3690 294.3416 32.1324 -22695.6356 1560.1852 3.8087 0.0000 4352.0830 -15535.1228 313.6959 -15517.1893 -15514.2920 313.4414 PRESSURE: 289800 0 0 0 0 0 0 0 0 0 GPRESSURE: 289800 0 0 0 0 0 0 0 0 0 PRESSAVG: 289800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289800 0 0 0 0 0 0 0 0 0 ENERGY: 289800 239.0280 701.2633 304.2213 37.2018 -22872.4030 1671.5241 5.2970 0.0000 4380.5942 -15533.2732 315.7510 -15514.9234 -15514.0984 315.5621 PRESSURE: 289850 0 0 0 0 0 0 0 0 0 GPRESSURE: 289850 0 0 0 0 0 0 0 0 0 PRESSAVG: 289850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289850 0 0 0 0 0 0 0 0 0 ENERGY: 289850 218.4642 722.6341 329.0735 50.1932 -22835.8936 1659.0599 2.4927 0.0000 4322.1283 -15531.8477 311.5368 -15513.1371 -15513.9424 315.8390 PRESSURE: 289900 0 0 0 0 0 0 0 0 0 GPRESSURE: 289900 0 0 0 0 0 0 0 0 0 PRESSAVG: 289900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289900 0 0 0 0 0 0 0 0 0 ENERGY: 289900 227.7245 700.3621 317.0214 39.9127 -22702.9307 1583.5405 3.4222 0.0000 4297.9654 -15532.9819 309.7951 -15514.4573 -15513.9533 312.9843 PRESSURE: 289950 0 0 0 0 0 0 0 0 0 GPRESSURE: 289950 0 0 0 0 0 0 0 0 0 PRESSAVG: 289950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289950 0 0 0 0 0 0 0 0 0 ENERGY: 289950 244.6145 722.6673 311.7404 35.3191 -22660.3970 1532.3972 4.1719 0.0000 4277.5174 -15531.9692 308.3212 -15513.0416 -15513.6788 312.4577 PRESSURE: 290000 0 0 0 0 0 0 0 0 0 GPRESSURE: 290000 0 0 0 0 0 0 0 0 0 PRESSAVG: 290000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290000 0 0 0 0 0 0 0 0 0 TIMING: 290000 CPU: 41186.9, 0.142342/step Wall: 41230.6, 0.142322/step, 8.30212 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 290000 246.7075 716.3354 311.2705 36.6197 -22769.2893 1557.1907 6.3727 0.0000 4362.2650 -15532.5278 314.4298 -15513.7953 -15514.1128 313.1853 PRESSURE: 290050 0 0 0 0 0 0 0 0 0 GPRESSURE: 290050 0 0 0 0 0 0 0 0 0 PRESSAVG: 290050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290050 0 0 0 0 0 0 0 0 0 ENERGY: 290050 240.6549 688.1425 287.5590 38.1793 -22826.1586 1639.5552 2.9585 0.0000 4395.4488 -15533.6602 316.8217 -15515.0397 -15514.2378 314.2418 PRESSURE: 290100 0 0 0 0 0 0 0 0 0 GPRESSURE: 290100 0 0 0 0 0 0 0 0 0 PRESSAVG: 290100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290100 0 0 0 0 0 0 0 0 0 ENERGY: 290100 233.4062 709.0331 287.5471 36.6396 -22745.5315 1599.3876 6.9408 0.0000 4338.9833 -15533.5938 312.7517 -15515.0537 -15514.0772 315.1263 PRESSURE: 290150 0 0 0 0 0 0 0 0 0 GPRESSURE: 290150 0 0 0 0 0 0 0 0 0 PRESSAVG: 290150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290150 0 0 0 0 0 0 0 0 0 ENERGY: 290150 213.9200 690.8966 297.1827 37.9668 -22680.7031 1517.5433 7.3094 0.0000 4381.7970 -15534.0875 315.8376 -15515.8775 -15514.2065 313.2209 PRESSURE: 290200 0 0 0 0 0 0 0 0 0 GPRESSURE: 290200 0 0 0 0 0 0 0 0 0 PRESSAVG: 290200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290200 0 0 0 0 0 0 0 0 0 ENERGY: 290200 266.1060 697.6681 298.7016 35.4807 -22749.9179 1571.0038 2.1177 0.0000 4346.7290 -15532.1109 313.3100 -15513.4462 -15513.8018 314.1417 PRESSURE: 290250 0 0 0 0 0 0 0 0 0 GPRESSURE: 290250 0 0 0 0 0 0 0 0 0 PRESSAVG: 290250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290250 0 0 0 0 0 0 0 0 0 ENERGY: 290250 232.1250 685.9142 297.9269 36.7774 -22610.0391 1475.4550 6.8267 0.0000 4341.4323 -15533.5816 312.9282 -15515.2866 -15513.9011 312.5946 PRESSURE: 290300 0 0 0 0 0 0 0 0 0 GPRESSURE: 290300 0 0 0 0 0 0 0 0 0 PRESSAVG: 290300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290300 0 0 0 0 0 0 0 0 0 ENERGY: 290300 236.3681 717.0129 280.9015 33.6113 -22701.3136 1615.4204 5.2438 0.0000 4279.9534 -15532.8022 308.4968 -15514.1166 -15514.1751 312.1549 PRESSURE: 290350 0 0 0 0 0 0 0 0 0 GPRESSURE: 290350 0 0 0 0 0 0 0 0 0 PRESSAVG: 290350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290350 0 0 0 0 0 0 0 0 0 ENERGY: 290350 232.8252 733.9390 315.1503 39.1576 -22727.7847 1533.0732 1.9521 0.0000 4339.7248 -15531.9625 312.8051 -15513.3484 -15514.1019 309.3781 PRESSURE: 290400 0 0 0 0 0 0 0 0 0 GPRESSURE: 290400 0 0 0 0 0 0 0 0 0 PRESSAVG: 290400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290400 0 0 0 0 0 0 0 0 0 ENERGY: 290400 253.7353 693.2358 309.2621 42.2446 -22785.7152 1636.6823 5.4232 0.0000 4312.2552 -15532.8765 310.8251 -15514.4701 -15513.4672 314.0662 PRESSURE: 290450 0 0 0 0 0 0 0 0 0 GPRESSURE: 290450 0 0 0 0 0 0 0 0 0 PRESSAVG: 290450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290450 0 0 0 0 0 0 0 0 0 ENERGY: 290450 232.7515 716.7780 297.1296 37.7989 -22697.4970 1558.9482 3.9269 0.0000 4317.6789 -15532.4850 311.2160 -15514.0789 -15513.8704 314.6300 PRESSURE: 290500 0 0 0 0 0 0 0 0 0 GPRESSURE: 290500 0 0 0 0 0 0 0 0 0 PRESSAVG: 290500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290500 0 0 0 0 0 0 0 0 0 TIMING: 290500 CPU: 41257.8, 0.141828/step Wall: 41301.8, 0.142472/step, 8.29111 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 290500 230.5942 719.9076 300.6986 47.1435 -22694.7722 1502.3437 5.9660 0.0000 4356.2780 -15531.8406 313.9983 -15513.1070 -15514.4479 311.9749 PRESSURE: 290550 0 0 0 0 0 0 0 0 0 GPRESSURE: 290550 0 0 0 0 0 0 0 0 0 PRESSAVG: 290550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290550 0 0 0 0 0 0 0 0 0 ENERGY: 290550 263.3205 707.6913 309.8796 42.5133 -22740.1658 1651.3939 4.6916 0.0000 4229.2792 -15531.3966 304.8442 -15512.6340 -15514.0196 311.9498 PRESSURE: 290600 0 0 0 0 0 0 0 0 0 GPRESSURE: 290600 0 0 0 0 0 0 0 0 0 PRESSAVG: 290600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290600 0 0 0 0 0 0 0 0 0 ENERGY: 290600 237.2784 695.5438 299.3565 35.7435 -22749.2908 1568.9311 4.4629 0.0000 4373.9430 -15534.0316 315.2715 -15516.0299 -15514.2858 311.7550 PRESSURE: 290650 0 0 0 0 0 0 0 0 0 GPRESSURE: 290650 0 0 0 0 0 0 0 0 0 PRESSAVG: 290650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290650 0 0 0 0 0 0 0 0 0 ENERGY: 290650 258.4861 718.8458 312.0795 41.1858 -22858.8444 1601.7564 2.6723 0.0000 4391.1572 -15532.6614 316.5123 -15514.1329 -15514.1704 314.6814 PRESSURE: 290700 0 0 0 0 0 0 0 0 0 GPRESSURE: 290700 0 0 0 0 0 0 0 0 0 PRESSAVG: 290700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290700 0 0 0 0 0 0 0 0 0 ENERGY: 290700 220.6420 712.9370 305.9728 44.2840 -22720.9690 1557.8969 1.1467 0.0000 4345.7847 -15532.3049 313.2419 -15513.6728 -15514.3167 316.8931 PRESSURE: 290750 0 0 0 0 0 0 0 0 0 GPRESSURE: 290750 0 0 0 0 0 0 0 0 0 PRESSAVG: 290750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290750 0 0 0 0 0 0 0 0 0 ENERGY: 290750 231.8555 704.7616 296.5380 39.3877 -22870.5692 1670.5890 10.7590 0.0000 4383.5242 -15533.1542 315.9621 -15514.7040 -15514.5517 314.7933 PRESSURE: 290800 0 0 0 0 0 0 0 0 0 GPRESSURE: 290800 0 0 0 0 0 0 0 0 0 PRESSAVG: 290800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290800 0 0 0 0 0 0 0 0 0 ENERGY: 290800 225.2613 681.9921 291.6276 42.2758 -22798.1990 1759.8624 4.4788 0.0000 4259.7119 -15532.9891 307.0378 -15515.0253 -15513.4860 313.9059 PRESSURE: 290850 0 0 0 0 0 0 0 0 0 GPRESSURE: 290850 0 0 0 0 0 0 0 0 0 PRESSAVG: 290850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290850 0 0 0 0 0 0 0 0 0 ENERGY: 290850 251.2097 692.2970 289.3206 40.3415 -22889.3519 1647.8543 2.5541 0.0000 4432.2400 -15533.5346 319.4736 -15515.7111 -15514.2020 312.6574 PRESSURE: 290900 0 0 0 0 0 0 0 0 0 GPRESSURE: 290900 0 0 0 0 0 0 0 0 0 PRESSAVG: 290900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290900 0 0 0 0 0 0 0 0 0 ENERGY: 290900 236.7003 680.4444 286.5875 40.6608 -22833.3832 1593.5034 3.6823 0.0000 4459.1771 -15532.6273 321.4152 -15514.5988 -15514.3902 316.1836 PRESSURE: 290950 0 0 0 0 0 0 0 0 0 GPRESSURE: 290950 0 0 0 0 0 0 0 0 0 PRESSAVG: 290950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290950 0 0 0 0 0 0 0 0 0 ENERGY: 290950 249.8355 683.4923 287.2304 44.6340 -22654.2965 1474.5826 4.7027 0.0000 4376.6096 -15533.2095 315.4637 -15515.3682 -15514.2784 315.0624 PRESSURE: 291000 0 0 0 0 0 0 0 0 0 GPRESSURE: 291000 0 0 0 0 0 0 0 0 0 PRESSAVG: 291000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291000 0 0 0 0 0 0 0 0 0 TIMING: 291000 CPU: 41329.1, 0.142472/step Wall: 41373, 0.14245/step, 8.27001 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 291000 222.3294 678.9867 298.9934 36.8755 -22774.0460 1631.3243 2.7225 0.0000 4369.6818 -15533.1324 314.9644 -15514.9134 -15515.0932 314.4992 PRESSURE: 291050 0 0 0 0 0 0 0 0 0 GPRESSURE: 291050 0 0 0 0 0 0 0 0 0 PRESSAVG: 291050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291050 0 0 0 0 0 0 0 0 0 ENERGY: 291050 217.9723 725.0447 285.0409 39.8075 -22805.8773 1643.2772 4.1949 0.0000 4357.5884 -15532.9514 314.0927 -15514.9773 -15514.4260 314.8355 PRESSURE: 291100 0 0 0 0 0 0 0 0 0 GPRESSURE: 291100 0 0 0 0 0 0 0 0 0 PRESSAVG: 291100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291100 0 0 0 0 0 0 0 0 0 ENERGY: 291100 222.5919 685.4688 278.5782 44.4657 -22740.2039 1662.1260 4.3805 0.0000 4310.2249 -15532.3679 310.6788 -15514.1448 -15514.1150 312.5810 PRESSURE: 291150 0 0 0 0 0 0 0 0 0 GPRESSURE: 291150 0 0 0 0 0 0 0 0 0 PRESSAVG: 291150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291150 0 0 0 0 0 0 0 0 0 ENERGY: 291150 265.5885 719.2309 285.7633 38.6680 -22766.7539 1548.4317 4.2124 0.0000 4373.1002 -15531.7591 315.2108 -15513.3717 -15514.0232 314.7730 PRESSURE: 291200 0 0 0 0 0 0 0 0 0 GPRESSURE: 291200 0 0 0 0 0 0 0 0 0 PRESSAVG: 291200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291200 0 0 0 0 0 0 0 0 0 ENERGY: 291200 261.0541 707.2524 283.5580 44.6226 -22774.7189 1562.4923 2.2080 0.0000 4382.2269 -15531.3046 315.8686 -15512.8616 -15513.9108 315.7272 PRESSURE: 291250 0 0 0 0 0 0 0 0 0 GPRESSURE: 291250 0 0 0 0 0 0 0 0 0 PRESSAVG: 291250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291250 0 0 0 0 0 0 0 0 0 ENERGY: 291250 232.7965 692.0231 276.7209 39.2713 -22783.7382 1623.1420 3.4610 0.0000 4382.4043 -15533.9191 315.8814 -15515.9125 -15514.6576 314.6058 PRESSURE: 291300 0 0 0 0 0 0 0 0 0 GPRESSURE: 291300 0 0 0 0 0 0 0 0 0 PRESSAVG: 291300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291300 0 0 0 0 0 0 0 0 0 ENERGY: 291300 240.8642 720.0319 290.1397 40.0583 -22884.6316 1643.3839 2.3584 0.0000 4415.3747 -15532.4205 318.2579 -15514.0301 -15514.2658 315.7855 PRESSURE: 291350 0 0 0 0 0 0 0 0 0 GPRESSURE: 291350 0 0 0 0 0 0 0 0 0 PRESSAVG: 291350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291350 0 0 0 0 0 0 0 0 0 ENERGY: 291350 227.7692 712.2701 292.6337 38.2424 -22795.0685 1622.3729 7.1555 0.0000 4364.0268 -15530.5980 314.5568 -15511.6655 -15514.0594 315.6962 PRESSURE: 291400 0 0 0 0 0 0 0 0 0 GPRESSURE: 291400 0 0 0 0 0 0 0 0 0 PRESSAVG: 291400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291400 0 0 0 0 0 0 0 0 0 ENERGY: 291400 242.0921 702.3642 303.3007 49.5933 -22689.0421 1572.2695 5.3548 0.0000 4282.0452 -15532.0223 308.6476 -15513.5982 -15513.8283 315.0101 PRESSURE: 291450 0 0 0 0 0 0 0 0 0 GPRESSURE: 291450 0 0 0 0 0 0 0 0 0 PRESSAVG: 291450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291450 0 0 0 0 0 0 0 0 0 ENERGY: 291450 251.1464 730.5687 292.6558 46.3078 -22850.0319 1581.1709 6.9909 0.0000 4408.4192 -15532.7723 317.7566 -15514.3535 -15514.4025 312.4342 PRESSURE: 291500 0 0 0 0 0 0 0 0 0 GPRESSURE: 291500 0 0 0 0 0 0 0 0 0 PRESSAVG: 291500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291500 0 0 0 0 0 0 0 0 0 TIMING: 291500 CPU: 41399.8, 0.141442/step Wall: 41443.8, 0.141424/step, 8.19081 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 291500 251.6694 715.3058 297.9306 43.0653 -22652.8943 1509.0473 5.1328 0.0000 4299.2421 -15531.5010 309.8871 -15512.8740 -15513.7963 312.9639 PRESSURE: 291550 0 0 0 0 0 0 0 0 0 GPRESSURE: 291550 0 0 0 0 0 0 0 0 0 PRESSAVG: 291550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291550 0 0 0 0 0 0 0 0 0 ENERGY: 291550 259.1023 734.7539 291.9105 37.2050 -22754.9466 1543.9616 2.6155 0.0000 4352.9183 -15532.4795 313.7561 -15514.0698 -15514.1925 310.6055 PRESSURE: 291600 0 0 0 0 0 0 0 0 0 GPRESSURE: 291600 0 0 0 0 0 0 0 0 0 PRESSAVG: 291600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291600 0 0 0 0 0 0 0 0 0 ENERGY: 291600 249.7355 696.5142 302.2374 44.4186 -22874.5930 1718.7004 2.3963 0.0000 4328.0127 -15532.5780 311.9609 -15513.9480 -15514.4666 313.3018 PRESSURE: 291650 0 0 0 0 0 0 0 0 0 GPRESSURE: 291650 0 0 0 0 0 0 0 0 0 PRESSAVG: 291650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291650 0 0 0 0 0 0 0 0 0 ENERGY: 291650 226.2939 731.3501 303.6735 49.2241 -22878.5961 1678.6353 6.5003 0.0000 4350.0672 -15532.8517 313.5506 -15514.4565 -15513.9632 313.6689 PRESSURE: 291700 0 0 0 0 0 0 0 0 0 GPRESSURE: 291700 0 0 0 0 0 0 0 0 0 PRESSAVG: 291700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291700 0 0 0 0 0 0 0 0 0 ENERGY: 291700 226.1044 707.9833 287.6165 38.0039 -22794.8759 1646.1075 7.4899 0.0000 4349.0390 -15532.5314 313.4765 -15513.8701 -15514.4263 315.1475 PRESSURE: 291750 0 0 0 0 0 0 0 0 0 GPRESSURE: 291750 0 0 0 0 0 0 0 0 0 PRESSAVG: 291750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291750 0 0 0 0 0 0 0 0 0 ENERGY: 291750 226.6440 699.8561 297.1733 44.2879 -22744.3470 1558.8648 9.2034 0.0000 4375.1063 -15533.2112 315.3554 -15514.8421 -15514.1494 312.6998 PRESSURE: 291800 0 0 0 0 0 0 0 0 0 GPRESSURE: 291800 0 0 0 0 0 0 0 0 0 PRESSAVG: 291800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291800 0 0 0 0 0 0 0 0 0 ENERGY: 291800 227.9126 716.4296 298.0780 35.9150 -22745.7933 1606.6073 3.1018 0.0000 4325.4905 -15532.2585 311.7791 -15513.3324 -15514.3908 314.1883 PRESSURE: 291850 0 0 0 0 0 0 0 0 0 GPRESSURE: 291850 0 0 0 0 0 0 0 0 0 PRESSAVG: 291850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291850 0 0 0 0 0 0 0 0 0 ENERGY: 291850 216.4329 709.7290 287.9413 41.5372 -22731.4307 1584.4210 2.6206 0.0000 4355.0153 -15533.7333 313.9072 -15515.5702 -15514.4911 311.1767 PRESSURE: 291900 0 0 0 0 0 0 0 0 0 GPRESSURE: 291900 0 0 0 0 0 0 0 0 0 PRESSAVG: 291900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291900 0 0 0 0 0 0 0 0 0 ENERGY: 291900 234.4387 703.1096 291.2388 44.7020 -22794.0812 1657.1919 2.4714 0.0000 4328.3585 -15532.5703 311.9858 -15514.0606 -15514.0954 313.4926 PRESSURE: 291950 0 0 0 0 0 0 0 0 0 GPRESSURE: 291950 0 0 0 0 0 0 0 0 0 PRESSAVG: 291950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291950 0 0 0 0 0 0 0 0 0 ENERGY: 291950 251.5975 749.1810 291.8237 35.9372 -22719.6728 1585.5518 4.0237 0.0000 4271.7291 -15529.8288 307.9040 -15510.5889 -15513.5978 313.8685 PRESSURE: 292000 0 0 0 0 0 0 0 0 0 GPRESSURE: 292000 0 0 0 0 0 0 0 0 0 PRESSAVG: 292000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292000 0 0 0 0 0 0 0 0 0 TIMING: 292000 CPU: 41470.4, 0.141269/step Wall: 41514.4, 0.141247/step, 8.16094 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 292000 238.8364 710.2055 293.4682 40.3193 -22800.8416 1591.9976 9.2676 0.0000 4384.0158 -15532.7311 315.9976 -15514.4492 -15514.2978 312.8917 PRESSURE: 292050 0 0 0 0 0 0 0 0 0 GPRESSURE: 292050 0 0 0 0 0 0 0 0 0 PRESSAVG: 292050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292050 0 0 0 0 0 0 0 0 0 ENERGY: 292050 232.7840 684.9654 286.3027 49.0922 -22887.8668 1714.3832 2.8728 0.0000 4384.4141 -15533.0524 316.0263 -15514.7817 -15514.6004 314.5691 PRESSURE: 292100 0 0 0 0 0 0 0 0 0 GPRESSURE: 292100 0 0 0 0 0 0 0 0 0 PRESSAVG: 292100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292100 0 0 0 0 0 0 0 0 0 ENERGY: 292100 253.6168 664.3320 287.2404 48.3370 -22814.9835 1610.0972 2.4965 0.0000 4416.3640 -15532.4996 318.3292 -15514.0861 -15514.5995 313.4246 PRESSURE: 292150 0 0 0 0 0 0 0 0 0 GPRESSURE: 292150 0 0 0 0 0 0 0 0 0 PRESSAVG: 292150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292150 0 0 0 0 0 0 0 0 0 ENERGY: 292150 239.9605 742.1679 292.3785 37.3295 -22644.2173 1537.0343 6.7703 0.0000 4257.3761 -15531.2003 306.8695 -15512.5376 -15514.0120 311.8573 PRESSURE: 292200 0 0 0 0 0 0 0 0 0 GPRESSURE: 292200 0 0 0 0 0 0 0 0 0 PRESSAVG: 292200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292200 0 0 0 0 0 0 0 0 0 ENERGY: 292200 222.5334 737.6509 284.3921 45.4956 -22589.9095 1437.7023 3.7089 0.0000 4325.5964 -15532.8299 311.7867 -15514.6140 -15514.3340 311.4084 PRESSURE: 292250 0 0 0 0 0 0 0 0 0 GPRESSURE: 292250 0 0 0 0 0 0 0 0 0 PRESSAVG: 292250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292250 0 0 0 0 0 0 0 0 0 ENERGY: 292250 229.9345 725.1114 294.5585 41.7544 -22800.9082 1615.7656 5.2199 0.0000 4356.9783 -15531.5856 314.0487 -15512.7488 -15514.5155 314.6721 PRESSURE: 292300 0 0 0 0 0 0 0 0 0 GPRESSURE: 292300 0 0 0 0 0 0 0 0 0 PRESSAVG: 292300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292300 0 0 0 0 0 0 0 0 0 ENERGY: 292300 241.5973 711.8722 299.9736 48.7266 -22711.8230 1551.3212 2.8243 0.0000 4322.7589 -15532.7489 311.5822 -15514.3033 -15514.0199 314.4166 PRESSURE: 292350 0 0 0 0 0 0 0 0 0 GPRESSURE: 292350 0 0 0 0 0 0 0 0 0 PRESSAVG: 292350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292350 0 0 0 0 0 0 0 0 0 ENERGY: 292350 227.6442 710.8998 305.4929 47.6118 -22643.7748 1526.0304 1.4356 0.0000 4291.7304 -15532.9297 309.3457 -15514.5960 -15514.0867 311.5382 PRESSURE: 292400 0 0 0 0 0 0 0 0 0 GPRESSURE: 292400 0 0 0 0 0 0 0 0 0 PRESSAVG: 292400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292400 0 0 0 0 0 0 0 0 0 ENERGY: 292400 246.8693 685.8107 292.0745 36.3532 -22769.7071 1563.5860 6.6819 0.0000 4403.7693 -15534.5621 317.4214 -15516.7609 -15514.3196 313.3023 PRESSURE: 292450 0 0 0 0 0 0 0 0 0 GPRESSURE: 292450 0 0 0 0 0 0 0 0 0 PRESSAVG: 292450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292450 0 0 0 0 0 0 0 0 0 ENERGY: 292450 251.1998 678.7202 298.1844 39.3811 -22838.7625 1684.7566 3.3778 0.0000 4349.7904 -15533.3523 313.5306 -15514.8977 -15514.2534 315.1300 PRESSURE: 292500 0 0 0 0 0 0 0 0 0 GPRESSURE: 292500 0 0 0 0 0 0 0 0 0 PRESSAVG: 292500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292500 0 0 0 0 0 0 0 0 0 TIMING: 292500 CPU: 41541.3, 0.141726/step Wall: 41585.6, 0.142372/step, 8.20619 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 292500 245.1739 687.0266 307.8264 48.5246 -22794.2385 1612.3734 4.4019 0.0000 4356.1359 -15532.7760 313.9880 -15514.4588 -15514.2946 311.6227 PRESSURE: 292550 0 0 0 0 0 0 0 0 0 GPRESSURE: 292550 0 0 0 0 0 0 0 0 0 PRESSAVG: 292550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292550 0 0 0 0 0 0 0 0 0 ENERGY: 292550 226.8699 703.0742 295.7175 32.8153 -22729.8359 1578.3360 6.1177 0.0000 4354.7501 -15532.1553 313.8881 -15513.7369 -15514.2567 315.1705 PRESSURE: 292600 0 0 0 0 0 0 0 0 0 GPRESSURE: 292600 0 0 0 0 0 0 0 0 0 PRESSAVG: 292600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292600 0 0 0 0 0 0 0 0 0 ENERGY: 292600 237.1778 705.6590 308.2479 44.8232 -22692.8144 1494.6577 2.8494 0.0000 4366.1611 -15533.2382 314.7106 -15515.3742 -15514.1399 313.5898 PRESSURE: 292650 0 0 0 0 0 0 0 0 0 GPRESSURE: 292650 0 0 0 0 0 0 0 0 0 PRESSAVG: 292650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292650 0 0 0 0 0 0 0 0 0 ENERGY: 292650 237.1949 722.4904 298.5902 42.0342 -22764.7041 1563.9642 4.0948 0.0000 4362.8557 -15533.4798 314.4724 -15515.5294 -15514.4605 310.7380 PRESSURE: 292700 0 0 0 0 0 0 0 0 0 GPRESSURE: 292700 0 0 0 0 0 0 0 0 0 PRESSAVG: 292700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292700 0 0 0 0 0 0 0 0 0 ENERGY: 292700 243.8086 730.0379 276.3170 39.6283 -22770.5615 1621.9053 6.5859 0.0000 4320.2071 -15532.0712 311.3983 -15513.4958 -15514.1370 311.0218 PRESSURE: 292750 0 0 0 0 0 0 0 0 0 GPRESSURE: 292750 0 0 0 0 0 0 0 0 0 PRESSAVG: 292750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292750 0 0 0 0 0 0 0 0 0 ENERGY: 292750 230.8679 701.2657 290.9195 49.3571 -22787.9158 1678.9375 6.8014 0.0000 4296.6593 -15533.1073 309.7010 -15514.8462 -15514.4040 312.4394 PRESSURE: 292800 0 0 0 0 0 0 0 0 0 GPRESSURE: 292800 0 0 0 0 0 0 0 0 0 PRESSAVG: 292800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292800 0 0 0 0 0 0 0 0 0 ENERGY: 292800 265.8863 678.9518 289.1369 39.9023 -22704.2441 1533.1882 3.2339 0.0000 4359.7347 -15534.2099 314.2474 -15516.1557 -15514.7081 313.2236 PRESSURE: 292850 0 0 0 0 0 0 0 0 0 GPRESSURE: 292850 0 0 0 0 0 0 0 0 0 PRESSAVG: 292850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292850 0 0 0 0 0 0 0 0 0 ENERGY: 292850 247.0189 702.3815 292.5006 43.9318 -22716.1892 1617.0603 3.7004 0.0000 4277.0628 -15532.5329 308.2885 -15513.8910 -15514.2852 311.5059 PRESSURE: 292900 0 0 0 0 0 0 0 0 0 GPRESSURE: 292900 0 0 0 0 0 0 0 0 0 PRESSAVG: 292900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292900 0 0 0 0 0 0 0 0 0 ENERGY: 292900 248.8722 721.3744 289.7369 45.3733 -22801.1296 1607.7440 6.8493 0.0000 4347.5153 -15533.6642 313.3666 -15515.1942 -15514.6785 311.8028 PRESSURE: 292950 0 0 0 0 0 0 0 0 0 GPRESSURE: 292950 0 0 0 0 0 0 0 0 0 PRESSAVG: 292950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292950 0 0 0 0 0 0 0 0 0 ENERGY: 292950 243.5869 737.6782 293.7556 39.5415 -22753.6996 1584.1398 1.6362 0.0000 4321.1634 -15532.1980 311.4672 -15513.3479 -15514.3813 312.4930 PRESSURE: 293000 0 0 0 0 0 0 0 0 0 GPRESSURE: 293000 0 0 0 0 0 0 0 0 0 PRESSAVG: 293000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293000 0 0 0 0 0 0 0 0 0 TIMING: 293000 CPU: 41612, 0.141443/step Wall: 41656.4, 0.141637/step, 8.1441 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 293000 250.1599 723.9433 290.4586 33.9755 -22816.4299 1599.4256 2.3655 0.0000 4383.3570 -15532.7445 315.9501 -15514.1303 -15514.0210 314.0292 PRESSURE: 293050 0 0 0 0 0 0 0 0 0 GPRESSURE: 293050 0 0 0 0 0 0 0 0 0 PRESSAVG: 293050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293050 0 0 0 0 0 0 0 0 0 ENERGY: 293050 234.8668 741.3136 303.5628 38.3752 -22793.8628 1553.1228 4.0085 0.0000 4386.1420 -15532.4710 316.1508 -15513.7259 -15514.4443 316.3292 PRESSURE: 293100 0 0 0 0 0 0 0 0 0 GPRESSURE: 293100 0 0 0 0 0 0 0 0 0 PRESSAVG: 293100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293100 0 0 0 0 0 0 0 0 0 ENERGY: 293100 223.0666 728.2228 285.0299 38.2322 -22978.9843 1708.8528 4.6925 0.0000 4457.2861 -15533.6013 321.2789 -15515.1137 -15514.1567 318.0097 PRESSURE: 293150 0 0 0 0 0 0 0 0 0 GPRESSURE: 293150 0 0 0 0 0 0 0 0 0 PRESSAVG: 293150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293150 0 0 0 0 0 0 0 0 0 ENERGY: 293150 246.9951 726.5520 296.3327 44.3308 -22893.7913 1596.3291 1.7920 0.0000 4448.4470 -15533.0124 320.6417 -15514.1986 -15514.6292 317.9799 PRESSURE: 293200 0 0 0 0 0 0 0 0 0 GPRESSURE: 293200 0 0 0 0 0 0 0 0 0 PRESSAVG: 293200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293200 0 0 0 0 0 0 0 0 0 ENERGY: 293200 250.6926 729.2961 283.0108 38.4460 -22721.5136 1483.5288 3.1731 0.0000 4400.3607 -15533.0057 317.1757 -15514.2014 -15514.4167 314.5200 PRESSURE: 293250 0 0 0 0 0 0 0 0 0 GPRESSURE: 293250 0 0 0 0 0 0 0 0 0 PRESSAVG: 293250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293250 0 0 0 0 0 0 0 0 0 ENERGY: 293250 234.5581 726.6721 299.1280 43.2975 -22890.7957 1637.7873 1.6810 0.0000 4413.9710 -15533.7009 318.1567 -15514.6556 -15515.2145 316.5573 PRESSURE: 293300 0 0 0 0 0 0 0 0 0 GPRESSURE: 293300 0 0 0 0 0 0 0 0 0 PRESSAVG: 293300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293300 0 0 0 0 0 0 0 0 0 ENERGY: 293300 232.0010 746.5460 307.3019 41.0760 -22908.0212 1700.4868 2.5229 0.0000 4345.9611 -15532.1256 313.2546 -15512.6717 -15514.0073 317.5832 PRESSURE: 293350 0 0 0 0 0 0 0 0 0 GPRESSURE: 293350 0 0 0 0 0 0 0 0 0 PRESSAVG: 293350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293350 0 0 0 0 0 0 0 0 0 ENERGY: 293350 238.9090 725.0731 297.2613 38.3787 -22772.9785 1528.8298 6.5812 0.0000 4405.6683 -15532.2772 317.5583 -15513.0481 -15514.0191 318.0625 PRESSURE: 293400 0 0 0 0 0 0 0 0 0 GPRESSURE: 293400 0 0 0 0 0 0 0 0 0 PRESSAVG: 293400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293400 0 0 0 0 0 0 0 0 0 ENERGY: 293400 226.1426 751.8826 282.3166 40.4629 -22858.3118 1671.6440 2.7906 0.0000 4350.4735 -15532.5990 313.5799 -15513.4971 -15514.3067 314.5719 PRESSURE: 293450 0 0 0 0 0 0 0 0 0 GPRESSURE: 293450 0 0 0 0 0 0 0 0 0 PRESSAVG: 293450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293450 0 0 0 0 0 0 0 0 0 ENERGY: 293450 250.3409 722.6811 285.8031 44.5982 -22902.5644 1637.5778 3.8100 0.0000 4424.3943 -15533.3591 318.9080 -15514.4950 -15514.1375 316.4653 PRESSURE: 293500 0 0 0 0 0 0 0 0 0 GPRESSURE: 293500 0 0 0 0 0 0 0 0 0 PRESSAVG: 293500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293500 0 0 0 0 0 0 0 0 0 TIMING: 293500 CPU: 41683.8, 0.143692/step Wall: 41728.9, 0.145098/step, 8.32296 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 293500 254.6653 714.7470 300.9590 39.1820 -22908.3003 1648.1303 6.5387 0.0000 4411.5902 -15532.4878 317.9851 -15513.3179 -15514.2102 317.0484 PRESSURE: 293550 0 0 0 0 0 0 0 0 0 GPRESSURE: 293550 0 0 0 0 0 0 0 0 0 PRESSAVG: 293550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293550 0 0 0 0 0 0 0 0 0 ENERGY: 293550 246.7272 717.2330 297.7099 41.3088 -22764.7247 1560.2778 4.1022 0.0000 4363.5984 -15533.7672 314.5259 -15515.1470 -15513.9279 315.9868 PRESSURE: 293600 0 0 0 0 0 0 0 0 0 GPRESSURE: 293600 0 0 0 0 0 0 0 0 0 PRESSAVG: 293600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293600 0 0 0 0 0 0 0 0 0 ENERGY: 293600 227.8474 716.5209 280.3175 40.2904 -22826.3297 1613.1688 4.8653 0.0000 4409.4971 -15533.8224 317.8343 -15514.9527 -15514.4487 315.1681 PRESSURE: 293650 0 0 0 0 0 0 0 0 0 GPRESSURE: 293650 0 0 0 0 0 0 0 0 0 PRESSAVG: 293650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293650 0 0 0 0 0 0 0 0 0 ENERGY: 293650 257.1532 724.5383 291.0555 39.9117 -22808.4564 1573.2462 2.7076 0.0000 4388.0593 -15531.7846 316.2890 -15512.4627 -15513.8358 319.5677 PRESSURE: 293700 0 0 0 0 0 0 0 0 0 GPRESSURE: 293700 0 0 0 0 0 0 0 0 0 PRESSAVG: 293700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293700 0 0 0 0 0 0 0 0 0 ENERGY: 293700 238.8861 681.5782 288.4504 55.2482 -22786.9321 1620.3287 4.3826 0.0000 4365.0180 -15533.0399 314.6282 -15514.2360 -15514.1762 315.4527 PRESSURE: 293750 0 0 0 0 0 0 0 0 0 GPRESSURE: 293750 0 0 0 0 0 0 0 0 0 PRESSAVG: 293750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293750 0 0 0 0 0 0 0 0 0 ENERGY: 293750 244.4078 735.7083 312.4161 46.2487 -22850.4156 1632.8622 1.2501 0.0000 4343.6062 -15533.9162 313.0849 -15515.3899 -15514.4263 314.8519 PRESSURE: 293800 0 0 0 0 0 0 0 0 0 GPRESSURE: 293800 0 0 0 0 0 0 0 0 0 PRESSAVG: 293800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293800 0 0 0 0 0 0 0 0 0 ENERGY: 293800 226.1475 741.1216 308.8823 42.1031 -22956.9460 1706.3187 5.6874 0.0000 4393.5190 -15533.1665 316.6826 -15514.2798 -15514.3131 315.7205 PRESSURE: 293850 0 0 0 0 0 0 0 0 0 GPRESSURE: 293850 0 0 0 0 0 0 0 0 0 PRESSAVG: 293850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293850 0 0 0 0 0 0 0 0 0 ENERGY: 293850 245.9833 709.3624 292.4955 42.9368 -22904.4654 1663.4162 5.5196 0.0000 4410.3034 -15534.4482 317.8924 -15515.7358 -15514.7757 315.6812 PRESSURE: 293900 0 0 0 0 0 0 0 0 0 GPRESSURE: 293900 0 0 0 0 0 0 0 0 0 PRESSAVG: 293900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293900 0 0 0 0 0 0 0 0 0 ENERGY: 293900 254.9165 714.5960 309.8703 31.5439 -22696.1266 1521.0277 3.0568 0.0000 4329.5310 -15531.5843 312.0703 -15512.3820 -15514.1081 315.6135 PRESSURE: 293950 0 0 0 0 0 0 0 0 0 GPRESSURE: 293950 0 0 0 0 0 0 0 0 0 PRESSAVG: 293950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293950 0 0 0 0 0 0 0 0 0 ENERGY: 293950 234.1137 714.9852 306.2721 39.7711 -22759.0953 1532.4830 6.4473 0.0000 4390.1364 -15534.8866 316.4388 -15516.7430 -15514.4719 313.8591 PRESSURE: 294000 0 0 0 0 0 0 0 0 0 GPRESSURE: 294000 0 0 0 0 0 0 0 0 0 PRESSAVG: 294000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294000 0 0 0 0 0 0 0 0 0 TIMING: 294000 CPU: 41755.4, 0.143084/step Wall: 41801, 0.144112/step, 8.2464 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 294000 226.3596 731.5975 284.2037 41.2459 -22844.7434 1590.5295 5.0580 0.0000 4432.9183 -15532.8309 319.5224 -15514.0000 -15514.1998 317.1519 PRESSURE: 294050 0 0 0 0 0 0 0 0 0 GPRESSURE: 294050 0 0 0 0 0 0 0 0 0 PRESSAVG: 294050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294050 0 0 0 0 0 0 0 0 0 ENERGY: 294050 258.2873 689.5607 301.8978 45.1443 -22893.4428 1658.8918 3.0097 0.0000 4404.0404 -15532.6107 317.4409 -15513.7420 -15514.1773 316.5312 PRESSURE: 294100 0 0 0 0 0 0 0 0 0 GPRESSURE: 294100 0 0 0 0 0 0 0 0 0 PRESSAVG: 294100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294100 0 0 0 0 0 0 0 0 0 ENERGY: 294100 249.4556 720.5208 298.7375 45.4097 -22904.3458 1589.3043 1.8000 0.0000 4465.4689 -15533.6489 321.8687 -15514.8251 -15515.0860 316.5129 PRESSURE: 294150 0 0 0 0 0 0 0 0 0 GPRESSURE: 294150 0 0 0 0 0 0 0 0 0 PRESSAVG: 294150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294150 0 0 0 0 0 0 0 0 0 ENERGY: 294150 247.9095 718.2425 311.9135 49.6468 -22828.9403 1597.3150 2.7430 0.0000 4368.2841 -15532.8859 314.8636 -15513.8691 -15514.2272 317.0065 PRESSURE: 294200 0 0 0 0 0 0 0 0 0 GPRESSURE: 294200 0 0 0 0 0 0 0 0 0 PRESSAVG: 294200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294200 0 0 0 0 0 0 0 0 0 ENERGY: 294200 235.5598 746.1273 311.5296 46.7583 -22890.9388 1666.8703 3.3760 0.0000 4349.3400 -15531.3777 313.4982 -15512.1206 -15514.0074 314.3254 PRESSURE: 294250 0 0 0 0 0 0 0 0 0 GPRESSURE: 294250 0 0 0 0 0 0 0 0 0 PRESSAVG: 294250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294250 0 0 0 0 0 0 0 0 0 ENERGY: 294250 230.6285 677.5073 303.5612 53.1053 -22736.6454 1516.7596 6.5352 0.0000 4414.4221 -15534.1262 318.1893 -15515.9772 -15514.3642 315.8783 PRESSURE: 294300 0 0 0 0 0 0 0 0 0 GPRESSURE: 294300 0 0 0 0 0 0 0 0 0 PRESSAVG: 294300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294300 0 0 0 0 0 0 0 0 0 ENERGY: 294300 236.2167 689.0046 314.6783 48.6292 -22939.7035 1637.3194 4.3137 0.0000 4475.6838 -15533.8579 322.6050 -15515.4920 -15514.2203 316.4410 PRESSURE: 294350 0 0 0 0 0 0 0 0 0 GPRESSURE: 294350 0 0 0 0 0 0 0 0 0 PRESSAVG: 294350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294350 0 0 0 0 0 0 0 0 0 ENERGY: 294350 237.7777 705.9654 298.0502 39.2422 -22795.0009 1606.1978 2.3004 0.0000 4371.9743 -15533.4928 315.1296 -15514.8496 -15513.9224 318.3549 PRESSURE: 294400 0 0 0 0 0 0 0 0 0 GPRESSURE: 294400 0 0 0 0 0 0 0 0 0 PRESSAVG: 294400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294400 0 0 0 0 0 0 0 0 0 ENERGY: 294400 247.5389 728.9207 285.1056 39.4690 -22925.4216 1652.0508 4.9244 0.0000 4433.8811 -15533.5311 319.5918 -15514.6816 -15514.8404 314.6573 PRESSURE: 294450 0 0 0 0 0 0 0 0 0 GPRESSURE: 294450 0 0 0 0 0 0 0 0 0 PRESSAVG: 294450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294450 0 0 0 0 0 0 0 0 0 ENERGY: 294450 248.5750 698.3296 317.0597 50.3312 -22868.1005 1629.8476 2.3778 0.0000 4389.3257 -15532.2539 316.3803 -15513.4357 -15513.6727 318.5868 PRESSURE: 294500 0 0 0 0 0 0 0 0 0 GPRESSURE: 294500 0 0 0 0 0 0 0 0 0 PRESSAVG: 294500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294500 0 0 0 0 0 0 0 0 0 TIMING: 294500 CPU: 41827.4, 0.144076/step Wall: 41873.4, 0.144929/step, 8.27305 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 294500 248.4568 732.2188 300.9668 45.4769 -22909.1749 1650.4306 4.0079 0.0000 4395.7049 -15531.9121 316.8401 -15512.7339 -15514.9100 317.4547 PRESSURE: 294550 0 0 0 0 0 0 0 0 0 GPRESSURE: 294550 0 0 0 0 0 0 0 0 0 PRESSAVG: 294550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294550 0 0 0 0 0 0 0 0 0 ENERGY: 294550 239.3168 754.0107 293.3288 37.5977 -22970.4072 1705.3297 3.6473 0.0000 4403.6221 -15533.5541 317.4108 -15514.9771 -15514.7860 315.6764 PRESSURE: 294600 0 0 0 0 0 0 0 0 0 GPRESSURE: 294600 0 0 0 0 0 0 0 0 0 PRESSAVG: 294600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294600 0 0 0 0 0 0 0 0 0 ENERGY: 294600 228.9341 721.5662 286.1000 47.2276 -22779.8620 1609.5900 3.6973 0.0000 4349.6272 -15533.1197 313.5189 -15514.5592 -15514.3453 316.4389 PRESSURE: 294650 0 0 0 0 0 0 0 0 0 GPRESSURE: 294650 0 0 0 0 0 0 0 0 0 PRESSAVG: 294650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294650 0 0 0 0 0 0 0 0 0 ENERGY: 294650 217.1781 712.8971 293.3939 35.7664 -22800.2870 1672.0545 3.2466 0.0000 4332.1366 -15533.6139 312.2582 -15515.3159 -15514.2629 313.4118 PRESSURE: 294700 0 0 0 0 0 0 0 0 0 GPRESSURE: 294700 0 0 0 0 0 0 0 0 0 PRESSAVG: 294700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294700 0 0 0 0 0 0 0 0 0 ENERGY: 294700 271.2203 707.6312 297.5850 33.2050 -22796.2598 1626.7374 4.7003 0.0000 4323.7054 -15531.4751 311.6504 -15512.5031 -15514.1957 313.7611 PRESSURE: 294750 0 0 0 0 0 0 0 0 0 GPRESSURE: 294750 0 0 0 0 0 0 0 0 0 PRESSAVG: 294750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294750 0 0 0 0 0 0 0 0 0 ENERGY: 294750 231.3584 708.8442 299.8057 47.0142 -22755.5300 1622.4187 2.7328 0.0000 4310.6621 -15532.6938 310.7103 -15514.1479 -15514.3211 313.1290 PRESSURE: 294800 0 0 0 0 0 0 0 0 0 GPRESSURE: 294800 0 0 0 0 0 0 0 0 0 PRESSAVG: 294800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294800 0 0 0 0 0 0 0 0 0 ENERGY: 294800 250.3768 705.3222 293.7494 40.7137 -22712.7626 1556.5306 4.2565 0.0000 4329.6869 -15532.1264 312.0816 -15513.2323 -15514.3679 313.7247 PRESSURE: 294850 0 0 0 0 0 0 0 0 0 GPRESSURE: 294850 0 0 0 0 0 0 0 0 0 PRESSAVG: 294850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294850 0 0 0 0 0 0 0 0 0 ENERGY: 294850 255.8299 698.1161 299.1854 37.8865 -22934.0285 1672.8605 3.0675 0.0000 4432.7030 -15534.3796 319.5069 -15515.9045 -15514.8545 315.1169 PRESSURE: 294900 0 0 0 0 0 0 0 0 0 GPRESSURE: 294900 0 0 0 0 0 0 0 0 0 PRESSAVG: 294900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294900 0 0 0 0 0 0 0 0 0 ENERGY: 294900 232.4684 721.0839 306.8317 40.8723 -22756.0713 1532.5734 4.3260 0.0000 4383.2333 -15534.6822 315.9412 -15516.6957 -15514.2523 316.9943 PRESSURE: 294950 0 0 0 0 0 0 0 0 0 GPRESSURE: 294950 0 0 0 0 0 0 0 0 0 PRESSAVG: 294950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294950 0 0 0 0 0 0 0 0 0 ENERGY: 294950 230.9802 701.8103 302.3415 35.6571 -22793.3686 1631.9588 5.8992 0.0000 4350.9743 -15533.7472 313.6160 -15515.4852 -15514.5136 314.3346 PRESSURE: 295000 0 0 0 0 0 0 0 0 0 GPRESSURE: 295000 0 0 0 0 0 0 0 0 0 PRESSAVG: 295000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295000 0 0 0 0 0 0 0 0 0 TIMING: 295000 CPU: 41898.5, 0.142168/step Wall: 41944.6, 0.14228/step, 8.10206 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 295000 255.0951 719.6581 311.5732 51.2961 -22797.0551 1626.3962 5.7682 0.0000 4295.7624 -15531.5058 309.6363 -15512.5343 -15513.9463 314.2720 PRESSURE: 295050 0 0 0 0 0 0 0 0 0 GPRESSURE: 295050 0 0 0 0 0 0 0 0 0 PRESSAVG: 295050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295050 0 0 0 0 0 0 0 0 0 ENERGY: 295050 232.6585 719.6591 315.7666 45.8522 -22724.8868 1576.8904 3.5447 0.0000 4297.3049 -15533.2102 309.7475 -15514.9341 -15514.2427 312.1587 PRESSURE: 295100 0 0 0 0 0 0 0 0 0 GPRESSURE: 295100 0 0 0 0 0 0 0 0 0 PRESSAVG: 295100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295100 0 0 0 0 0 0 0 0 0 ENERGY: 295100 255.8689 741.6062 294.6177 42.6547 -22957.4415 1714.0729 2.4403 0.0000 4374.3455 -15531.8352 315.3005 -15513.0120 -15513.9078 313.1714 PRESSURE: 295150 0 0 0 0 0 0 0 0 0 GPRESSURE: 295150 0 0 0 0 0 0 0 0 0 PRESSAVG: 295150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295150 0 0 0 0 0 0 0 0 0 ENERGY: 295150 277.7113 692.4676 321.1393 41.1370 -23062.1827 1790.9793 4.2418 0.0000 4402.1848 -15532.3216 317.3072 -15513.4510 -15514.6342 317.8001 PRESSURE: 295200 0 0 0 0 0 0 0 0 0 GPRESSURE: 295200 0 0 0 0 0 0 0 0 0 PRESSAVG: 295200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295200 0 0 0 0 0 0 0 0 0 ENERGY: 295200 220.8664 699.4577 307.0785 49.3274 -23025.6943 1755.5449 2.6533 0.0000 4456.2884 -15534.4777 321.2069 -15516.2877 -15514.4320 316.9545 PRESSURE: 295250 0 0 0 0 0 0 0 0 0 GPRESSURE: 295250 0 0 0 0 0 0 0 0 0 PRESSAVG: 295250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295250 0 0 0 0 0 0 0 0 0 ENERGY: 295250 246.3961 704.1760 312.1470 39.3478 -22925.4896 1732.2605 4.3933 0.0000 4354.3431 -15532.4258 313.8588 -15513.6163 -15514.1451 317.2743 PRESSURE: 295300 0 0 0 0 0 0 0 0 0 GPRESSURE: 295300 0 0 0 0 0 0 0 0 0 PRESSAVG: 295300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295300 0 0 0 0 0 0 0 0 0 ENERGY: 295300 240.4029 694.8259 303.4670 46.5481 -22725.6625 1515.7200 3.9304 0.0000 4386.4085 -15534.3597 316.1700 -15516.6381 -15514.0819 315.4437 PRESSURE: 295350 0 0 0 0 0 0 0 0 0 GPRESSURE: 295350 0 0 0 0 0 0 0 0 0 PRESSAVG: 295350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295350 0 0 0 0 0 0 0 0 0 ENERGY: 295350 249.6584 701.9104 302.2629 41.3327 -22705.4091 1549.7003 2.5060 0.0000 4325.8713 -15532.1671 311.8066 -15513.7092 -15514.5712 314.0270 PRESSURE: 295400 0 0 0 0 0 0 0 0 0 GPRESSURE: 295400 0 0 0 0 0 0 0 0 0 PRESSAVG: 295400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295400 0 0 0 0 0 0 0 0 0 ENERGY: 295400 255.5663 685.5973 306.8877 46.8308 -22712.6143 1559.3858 5.1303 0.0000 4319.8168 -15533.3993 311.3702 -15515.2987 -15515.0586 312.1199 PRESSURE: 295450 0 0 0 0 0 0 0 0 0 GPRESSURE: 295450 0 0 0 0 0 0 0 0 0 PRESSAVG: 295450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295450 0 0 0 0 0 0 0 0 0 ENERGY: 295450 238.8600 710.4890 312.4937 47.4434 -22702.3559 1546.4708 2.6965 0.0000 4311.6799 -15532.2226 310.7836 -15513.7382 -15514.3180 310.9651 PRESSURE: 295500 0 0 0 0 0 0 0 0 0 GPRESSURE: 295500 0 0 0 0 0 0 0 0 0 PRESSAVG: 295500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295500 0 0 0 0 0 0 0 0 0 TIMING: 295500 CPU: 41969.9, 0.142838/step Wall: 42016.1, 0.142966/step, 8.12127 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 295500 242.0663 694.9965 298.6965 44.5124 -22883.1725 1677.1510 3.3824 0.0000 4387.7987 -15534.5686 316.2703 -15516.6916 -15514.4400 313.9531 PRESSURE: 295550 0 0 0 0 0 0 0 0 0 GPRESSURE: 295550 0 0 0 0 0 0 0 0 0 PRESSAVG: 295550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295550 0 0 0 0 0 0 0 0 0 ENERGY: 295550 214.5214 712.8326 314.7397 42.2234 -22856.7906 1674.9059 2.9957 0.0000 4361.2512 -15533.3207 314.3567 -15515.0886 -15514.3685 316.4394 PRESSURE: 295600 0 0 0 0 0 0 0 0 0 GPRESSURE: 295600 0 0 0 0 0 0 0 0 0 PRESSAVG: 295600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295600 0 0 0 0 0 0 0 0 0 ENERGY: 295600 244.2399 691.7487 314.8510 41.9565 -22760.3578 1626.4434 5.3525 0.0000 4303.0599 -15532.7058 310.1623 -15514.5566 -15514.2620 313.6277 PRESSURE: 295650 0 0 0 0 0 0 0 0 0 GPRESSURE: 295650 0 0 0 0 0 0 0 0 0 PRESSAVG: 295650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295650 0 0 0 0 0 0 0 0 0 ENERGY: 295650 226.1892 711.0556 302.8065 43.7574 -22806.1212 1644.3757 4.7384 0.0000 4340.1013 -15533.0970 312.8322 -15515.0139 -15514.0418 312.9913 PRESSURE: 295700 0 0 0 0 0 0 0 0 0 GPRESSURE: 295700 0 0 0 0 0 0 0 0 0 PRESSAVG: 295700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295700 0 0 0 0 0 0 0 0 0 ENERGY: 295700 247.7452 697.6316 302.5230 40.1706 -22705.9756 1509.9390 5.6320 0.0000 4369.6314 -15532.7027 314.9608 -15514.2076 -15514.5605 313.6823 PRESSURE: 295750 0 0 0 0 0 0 0 0 0 GPRESSURE: 295750 0 0 0 0 0 0 0 0 0 PRESSAVG: 295750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295750 0 0 0 0 0 0 0 0 0 ENERGY: 295750 219.5741 673.0857 295.9543 48.7447 -22867.3593 1694.4725 3.1411 0.0000 4398.7682 -15533.6186 317.0609 -15514.9994 -15514.6712 315.1114 PRESSURE: 295800 0 0 0 0 0 0 0 0 0 GPRESSURE: 295800 0 0 0 0 0 0 0 0 0 PRESSAVG: 295800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295800 0 0 0 0 0 0 0 0 0 ENERGY: 295800 253.9693 737.8201 283.4938 43.4253 -22861.2079 1625.8587 4.5852 0.0000 4380.7974 -15531.2582 315.7656 -15512.1693 -15513.7654 315.9088 PRESSURE: 295850 0 0 0 0 0 0 0 0 0 GPRESSURE: 295850 0 0 0 0 0 0 0 0 0 PRESSAVG: 295850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295850 0 0 0 0 0 0 0 0 0 ENERGY: 295850 232.0718 721.2106 302.3552 39.8760 -22719.4076 1512.1386 4.6973 0.0000 4374.4916 -15532.5666 315.3111 -15514.2458 -15513.6453 315.7031 PRESSURE: 295900 0 0 0 0 0 0 0 0 0 GPRESSURE: 295900 0 0 0 0 0 0 0 0 0 PRESSAVG: 295900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295900 0 0 0 0 0 0 0 0 0 ENERGY: 295900 257.3318 712.3222 287.7054 44.6315 -22781.7329 1567.7248 5.4232 0.0000 4374.6848 -15531.9092 315.3250 -15513.1771 -15513.9122 315.2920 PRESSURE: 295950 0 0 0 0 0 0 0 0 0 GPRESSURE: 295950 0 0 0 0 0 0 0 0 0 PRESSAVG: 295950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295950 0 0 0 0 0 0 0 0 0 ENERGY: 295950 238.3753 684.5715 294.0514 43.9523 -22875.3238 1667.8022 8.9778 0.0000 4405.3053 -15532.2879 317.5321 -15513.5742 -15514.4571 315.2065 PRESSURE: 296000 0 0 0 0 0 0 0 0 0 GPRESSURE: 296000 0 0 0 0 0 0 0 0 0 PRESSAVG: 296000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296000 0 0 0 0 0 0 0 0 0 TIMING: 296000 CPU: 42041.4, 0.142904/step Wall: 42087.5, 0.142951/step, 8.10058 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 296000 229.1919 739.7694 313.6936 42.3201 -23004.2105 1758.1354 5.6954 0.0000 4382.9594 -15532.4453 315.9214 -15513.7400 -15514.5007 315.7146 PRESSURE: 296050 0 0 0 0 0 0 0 0 0 GPRESSURE: 296050 0 0 0 0 0 0 0 0 0 PRESSAVG: 296050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296050 0 0 0 0 0 0 0 0 0 ENERGY: 296050 214.3056 717.1856 307.1269 44.7264 -22828.2726 1605.6658 2.4602 0.0000 4404.3956 -15532.4064 317.4665 -15514.0247 -15514.0879 314.8999 PRESSURE: 296100 0 0 0 0 0 0 0 0 0 GPRESSURE: 296100 0 0 0 0 0 0 0 0 0 PRESSAVG: 296100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296100 0 0 0 0 0 0 0 0 0 ENERGY: 296100 218.9930 720.9016 291.1455 42.1056 -22896.3395 1665.8538 3.8727 0.0000 4419.3436 -15534.1238 318.5440 -15515.9628 -15514.9449 315.5909 PRESSURE: 296150 0 0 0 0 0 0 0 0 0 GPRESSURE: 296150 0 0 0 0 0 0 0 0 0 PRESSAVG: 296150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296150 0 0 0 0 0 0 0 0 0 ENERGY: 296150 230.8099 717.1386 295.4466 44.5073 -22751.6838 1591.5994 8.9908 0.0000 4329.8165 -15533.3747 312.0909 -15515.1262 -15514.3585 315.8262 PRESSURE: 296200 0 0 0 0 0 0 0 0 0 GPRESSURE: 296200 0 0 0 0 0 0 0 0 0 PRESSAVG: 296200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296200 0 0 0 0 0 0 0 0 0 ENERGY: 296200 241.9956 737.6593 302.3109 41.8890 -22724.1867 1568.0695 3.7737 0.0000 4296.0874 -15532.4011 309.6597 -15513.9146 -15514.0436 312.5117 PRESSURE: 296250 0 0 0 0 0 0 0 0 0 GPRESSURE: 296250 0 0 0 0 0 0 0 0 0 PRESSAVG: 296250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296250 0 0 0 0 0 0 0 0 0 ENERGY: 296250 237.7822 691.8545 303.8164 45.6261 -22799.0798 1662.3886 4.2497 0.0000 4321.9089 -15531.4535 311.5209 -15512.5244 -15514.2346 313.0773 PRESSURE: 296300 0 0 0 0 0 0 0 0 0 GPRESSURE: 296300 0 0 0 0 0 0 0 0 0 PRESSAVG: 296300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296300 0 0 0 0 0 0 0 0 0 ENERGY: 296300 219.0411 714.5383 291.2847 42.9688 -22890.4765 1705.6966 7.4749 0.0000 4376.5171 -15532.9550 315.4571 -15514.3170 -15514.5914 314.8411 PRESSURE: 296350 0 0 0 0 0 0 0 0 0 GPRESSURE: 296350 0 0 0 0 0 0 0 0 0 PRESSAVG: 296350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296350 0 0 0 0 0 0 0 0 0 ENERGY: 296350 243.8122 711.5980 314.6779 40.9138 -22766.9937 1541.7351 5.3313 0.0000 4374.6180 -15534.3075 315.3202 -15516.6129 -15514.2310 314.8043 PRESSURE: 296400 0 0 0 0 0 0 0 0 0 GPRESSURE: 296400 0 0 0 0 0 0 0 0 0 PRESSAVG: 296400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296400 0 0 0 0 0 0 0 0 0 ENERGY: 296400 234.2776 712.9509 297.6913 36.9417 -22854.5442 1632.0717 6.4905 0.0000 4401.1840 -15532.9366 317.2351 -15514.4680 -15514.8897 312.7696 PRESSURE: 296450 0 0 0 0 0 0 0 0 0 GPRESSURE: 296450 0 0 0 0 0 0 0 0 0 PRESSAVG: 296450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296450 0 0 0 0 0 0 0 0 0 ENERGY: 296450 256.9145 701.5127 300.1549 46.8520 -22871.9992 1621.3959 7.4682 0.0000 4403.2416 -15534.4594 317.3834 -15516.2896 -15514.9094 314.7222 PRESSURE: 296500 0 0 0 0 0 0 0 0 0 GPRESSURE: 296500 0 0 0 0 0 0 0 0 0 PRESSAVG: 296500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296500 0 0 0 0 0 0 0 0 0 TIMING: 296500 CPU: 42112.8, 0.142758/step Wall: 42159.5, 0.143941/step, 8.13667 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 296500 239.2778 698.2778 301.1416 38.7579 -22985.7841 1822.6863 8.8225 0.0000 4344.5035 -15532.3167 313.1496 -15513.5058 -15514.3878 316.4590 PRESSURE: 296550 0 0 0 0 0 0 0 0 0 GPRESSURE: 296550 0 0 0 0 0 0 0 0 0 PRESSAVG: 296550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296550 0 0 0 0 0 0 0 0 0 ENERGY: 296550 240.0241 705.4793 296.4299 45.8321 -22801.4776 1592.8429 6.8540 0.0000 4379.7470 -15534.2682 315.6899 -15516.3244 -15514.3423 315.2947 PRESSURE: 296600 0 0 0 0 0 0 0 0 0 GPRESSURE: 296600 0 0 0 0 0 0 0 0 0 PRESSAVG: 296600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296600 0 0 0 0 0 0 0 0 0 ENERGY: 296600 231.6283 729.7162 285.5264 42.2910 -22783.3251 1619.0937 5.2848 0.0000 4336.3772 -15533.4075 312.5638 -15515.0854 -15514.7803 314.7101 PRESSURE: 296650 0 0 0 0 0 0 0 0 0 GPRESSURE: 296650 0 0 0 0 0 0 0 0 0 PRESSAVG: 296650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296650 0 0 0 0 0 0 0 0 0 ENERGY: 296650 234.2555 683.5471 291.6935 49.8724 -22823.7761 1607.7114 7.7386 0.0000 4413.4279 -15535.5297 318.1176 -15517.9789 -15514.5858 312.3463 PRESSURE: 296700 0 0 0 0 0 0 0 0 0 GPRESSURE: 296700 0 0 0 0 0 0 0 0 0 PRESSAVG: 296700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296700 0 0 0 0 0 0 0 0 0 ENERGY: 296700 250.8626 705.4222 303.6430 38.6973 -22806.2893 1647.8646 3.3625 0.0000 4324.2317 -15532.2053 311.6884 -15513.5439 -15514.4071 314.6974 PRESSURE: 296750 0 0 0 0 0 0 0 0 0 GPRESSURE: 296750 0 0 0 0 0 0 0 0 0 PRESSAVG: 296750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296750 0 0 0 0 0 0 0 0 0 ENERGY: 296750 241.4225 734.9944 291.6609 43.5125 -22897.6058 1719.7930 4.8284 0.0000 4328.0988 -15533.2952 311.9671 -15514.8036 -15514.4291 316.4089 PRESSURE: 296800 0 0 0 0 0 0 0 0 0 GPRESSURE: 296800 0 0 0 0 0 0 0 0 0 PRESSAVG: 296800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296800 0 0 0 0 0 0 0 0 0 ENERGY: 296800 221.6753 712.2934 305.1439 38.4890 -22827.0646 1615.9866 8.1451 0.0000 4391.6064 -15533.7248 316.5447 -15515.3116 -15514.4272 314.7301 PRESSURE: 296850 0 0 0 0 0 0 0 0 0 GPRESSURE: 296850 0 0 0 0 0 0 0 0 0 PRESSAVG: 296850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296850 0 0 0 0 0 0 0 0 0 ENERGY: 296850 246.0925 718.6600 297.5364 44.6658 -22890.0611 1660.4364 4.3637 0.0000 4385.3147 -15532.9915 316.0912 -15514.4964 -15514.7113 317.1098 PRESSURE: 296900 0 0 0 0 0 0 0 0 0 GPRESSURE: 296900 0 0 0 0 0 0 0 0 0 PRESSAVG: 296900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296900 0 0 0 0 0 0 0 0 0 ENERGY: 296900 239.5686 726.2727 300.1232 47.8933 -22690.4021 1500.0036 11.4185 0.0000 4332.8960 -15532.2262 312.3129 -15513.6205 -15514.2713 314.1513 PRESSURE: 296950 0 0 0 0 0 0 0 0 0 GPRESSURE: 296950 0 0 0 0 0 0 0 0 0 PRESSAVG: 296950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296950 0 0 0 0 0 0 0 0 0 ENERGY: 296950 249.1271 725.3362 293.7118 37.5613 -22874.4309 1688.2009 2.7775 0.0000 4343.9337 -15533.7826 313.1085 -15515.5769 -15514.8741 312.9457 PRESSURE: 297000 0 0 0 0 0 0 0 0 0 GPRESSURE: 297000 0 0 0 0 0 0 0 0 0 PRESSAVG: 297000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297000 0 0 0 0 0 0 0 0 0 TIMING: 297000 CPU: 42184.3, 0.142986/step Wall: 42231.2, 0.143287/step, 8.07981 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 297000 230.8607 712.8947 289.9733 42.3795 -22749.3250 1601.0072 3.5237 0.0000 4335.0153 -15533.6705 312.4657 -15515.4127 -15514.3306 314.9066 PRESSURE: 297050 0 0 0 0 0 0 0 0 0 GPRESSURE: 297050 0 0 0 0 0 0 0 0 0 PRESSAVG: 297050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297050 0 0 0 0 0 0 0 0 0 ENERGY: 297050 247.6126 704.9426 292.7316 46.2778 -22748.4639 1632.5142 4.9129 0.0000 4286.6963 -15532.7760 308.9828 -15514.2512 -15514.5181 313.6404 PRESSURE: 297100 0 0 0 0 0 0 0 0 0 GPRESSURE: 297100 0 0 0 0 0 0 0 0 0 PRESSAVG: 297100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297100 0 0 0 0 0 0 0 0 0 ENERGY: 297100 233.1564 733.3614 297.2528 49.4528 -22720.9071 1580.5669 3.5256 0.0000 4291.9500 -15531.6411 309.3615 -15512.7753 -15514.6968 311.7784 PRESSURE: 297150 0 0 0 0 0 0 0 0 0 GPRESSURE: 297150 0 0 0 0 0 0 0 0 0 PRESSAVG: 297150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297150 0 0 0 0 0 0 0 0 0 ENERGY: 297150 244.2596 710.4503 302.7480 44.7789 -22810.5529 1589.8300 5.1700 0.0000 4379.7408 -15533.5753 315.6894 -15515.2108 -15515.1631 312.7086 PRESSURE: 297200 0 0 0 0 0 0 0 0 0 GPRESSURE: 297200 0 0 0 0 0 0 0 0 0 PRESSAVG: 297200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297200 0 0 0 0 0 0 0 0 0 ENERGY: 297200 229.3017 719.5167 298.5275 37.5551 -22912.3229 1744.8055 8.7422 0.0000 4339.7266 -15534.1476 312.8052 -15515.9525 -15514.2888 314.1711 PRESSURE: 297250 0 0 0 0 0 0 0 0 0 GPRESSURE: 297250 0 0 0 0 0 0 0 0 0 PRESSAVG: 297250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297250 0 0 0 0 0 0 0 0 0 ENERGY: 297250 236.4580 717.2096 296.6451 37.0735 -22720.1368 1591.6149 5.7622 0.0000 4303.3475 -15532.0260 310.1830 -15513.3451 -15514.2467 313.8752 PRESSURE: 297300 0 0 0 0 0 0 0 0 0 GPRESSURE: 297300 0 0 0 0 0 0 0 0 0 PRESSAVG: 297300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297300 0 0 0 0 0 0 0 0 0 ENERGY: 297300 231.8575 698.2982 293.0311 48.2436 -22828.2537 1628.9000 5.2435 0.0000 4389.5524 -15533.1273 316.3967 -15514.6528 -15514.6392 312.3349 PRESSURE: 297350 0 0 0 0 0 0 0 0 0 GPRESSURE: 297350 0 0 0 0 0 0 0 0 0 PRESSAVG: 297350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297350 0 0 0 0 0 0 0 0 0 ENERGY: 297350 216.1849 726.8871 293.0077 39.7989 -22779.0845 1623.3050 2.0312 0.0000 4344.1659 -15533.7038 313.1252 -15515.0652 -15515.0828 313.0390 PRESSURE: 297400 0 0 0 0 0 0 0 0 0 GPRESSURE: 297400 0 0 0 0 0 0 0 0 0 PRESSAVG: 297400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297400 0 0 0 0 0 0 0 0 0 ENERGY: 297400 249.7949 737.4474 294.9363 40.0008 -22827.3500 1653.5541 3.0907 0.0000 4315.4698 -15533.0560 311.0568 -15514.2469 -15514.4558 314.1747 PRESSURE: 297450 0 0 0 0 0 0 0 0 0 GPRESSURE: 297450 0 0 0 0 0 0 0 0 0 PRESSAVG: 297450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297450 0 0 0 0 0 0 0 0 0 ENERGY: 297450 249.0216 719.4988 288.2906 38.9373 -22788.3375 1601.9531 2.8947 0.0000 4354.1460 -15533.5954 313.8446 -15515.0935 -15514.4406 314.3457 PRESSURE: 297500 0 0 0 0 0 0 0 0 0 GPRESSURE: 297500 0 0 0 0 0 0 0 0 0 PRESSAVG: 297500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297500 0 0 0 0 0 0 0 0 0 TIMING: 297500 CPU: 42255.3, 0.142138/step Wall: 42302.3, 0.142195/step, 7.99848 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 297500 247.6396 740.5013 285.5822 37.2094 -22966.6535 1749.6309 5.2288 0.0000 4366.7986 -15534.0628 314.7566 -15515.3912 -15515.0575 314.5778 PRESSURE: 297550 0 0 0 0 0 0 0 0 0 GPRESSURE: 297550 0 0 0 0 0 0 0 0 0 PRESSAVG: 297550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297550 0 0 0 0 0 0 0 0 0 ENERGY: 297550 248.6069 723.7964 299.8660 41.9347 -22720.5236 1550.7569 2.9421 0.0000 4320.6603 -15531.9602 311.4310 -15512.9843 -15514.3995 312.5423 PRESSURE: 297600 0 0 0 0 0 0 0 0 0 GPRESSURE: 297600 0 0 0 0 0 0 0 0 0 PRESSAVG: 297600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297600 0 0 0 0 0 0 0 0 0 ENERGY: 297600 243.7834 716.3329 300.6820 34.2450 -22742.2487 1635.9175 4.2888 0.0000 4273.8922 -15533.1068 308.0599 -15514.5961 -15514.5675 310.0042 PRESSURE: 297650 0 0 0 0 0 0 0 0 0 GPRESSURE: 297650 0 0 0 0 0 0 0 0 0 PRESSAVG: 297650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297650 0 0 0 0 0 0 0 0 0 ENERGY: 297650 251.2647 664.6319 296.6059 36.7364 -22695.5942 1537.7910 5.8641 0.0000 4368.4443 -15534.2559 314.8752 -15516.0393 -15514.7437 313.0071 PRESSURE: 297700 0 0 0 0 0 0 0 0 0 GPRESSURE: 297700 0 0 0 0 0 0 0 0 0 PRESSAVG: 297700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297700 0 0 0 0 0 0 0 0 0 ENERGY: 297700 227.3797 731.0862 300.3133 38.2881 -22859.6816 1632.1046 4.7534 0.0000 4392.5434 -15533.2128 316.6122 -15514.4680 -15514.7223 314.3315 PRESSURE: 297750 0 0 0 0 0 0 0 0 0 GPRESSURE: 297750 0 0 0 0 0 0 0 0 0 PRESSAVG: 297750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297750 0 0 0 0 0 0 0 0 0 ENERGY: 297750 219.9086 695.7212 309.6819 45.6836 -22766.3593 1623.0797 2.7156 0.0000 4335.8235 -15533.7452 312.5239 -15515.3750 -15514.6175 313.4681 PRESSURE: 297800 0 0 0 0 0 0 0 0 0 GPRESSURE: 297800 0 0 0 0 0 0 0 0 0 PRESSAVG: 297800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297800 0 0 0 0 0 0 0 0 0 ENERGY: 297800 244.4435 687.8643 300.4985 39.7931 -22755.7347 1590.3813 5.8293 0.0000 4353.0339 -15533.8909 313.7644 -15515.6384 -15514.8189 310.8267 PRESSURE: 297850 0 0 0 0 0 0 0 0 0 GPRESSURE: 297850 0 0 0 0 0 0 0 0 0 PRESSAVG: 297850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297850 0 0 0 0 0 0 0 0 0 ENERGY: 297850 217.6495 703.3652 308.3152 39.8416 -22767.0578 1600.4988 5.7541 0.0000 4358.6209 -15533.0125 314.1671 -15514.4711 -15514.7246 312.9745 PRESSURE: 297900 0 0 0 0 0 0 0 0 0 GPRESSURE: 297900 0 0 0 0 0 0 0 0 0 PRESSAVG: 297900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297900 0 0 0 0 0 0 0 0 0 ENERGY: 297900 249.9041 703.9671 308.1358 48.0879 -22918.4678 1702.5646 3.9715 0.0000 4367.0615 -15534.7754 314.7755 -15516.7733 -15514.6404 317.0331 PRESSURE: 297950 0 0 0 0 0 0 0 0 0 GPRESSURE: 297950 0 0 0 0 0 0 0 0 0 PRESSAVG: 297950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297950 0 0 0 0 0 0 0 0 0 ENERGY: 297950 222.4424 691.1454 286.9058 50.7592 -22703.6487 1549.9659 3.0160 0.0000 4366.0411 -15533.3730 314.7020 -15515.1625 -15513.9899 314.6573 PRESSURE: 298000 0 0 0 0 0 0 0 0 0 GPRESSURE: 298000 0 0 0 0 0 0 0 0 0 PRESSAVG: 298000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298000 0 0 0 0 0 0 0 0 0 TIMING: 298000 CPU: 42326.2, 0.141706/step Wall: 42373.2, 0.141878/step, 7.96093 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 298000 234.3515 699.5052 301.5148 39.1249 -22749.8999 1544.7132 5.2227 0.0000 4391.9980 -15533.4695 316.5729 -15515.2765 -15514.5613 313.6107 PRESSURE: 298050 0 0 0 0 0 0 0 0 0 GPRESSURE: 298050 0 0 0 0 0 0 0 0 0 PRESSAVG: 298050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298050 0 0 0 0 0 0 0 0 0 ENERGY: 298050 243.5574 745.3160 313.3675 39.0495 -22957.4912 1723.7388 5.5877 0.0000 4355.3405 -15531.5337 313.9307 -15512.3604 -15514.5957 314.6075 PRESSURE: 298100 0 0 0 0 0 0 0 0 0 GPRESSURE: 298100 0 0 0 0 0 0 0 0 0 PRESSAVG: 298100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298100 0 0 0 0 0 0 0 0 0 ENERGY: 298100 213.5594 730.0222 293.9671 51.4640 -22869.9919 1636.3511 4.6831 0.0000 4407.1561 -15532.7889 317.6655 -15514.1644 -15514.6107 314.0303 PRESSURE: 298150 0 0 0 0 0 0 0 0 0 GPRESSURE: 298150 0 0 0 0 0 0 0 0 0 PRESSAVG: 298150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298150 0 0 0 0 0 0 0 0 0 ENERGY: 298150 222.8416 702.4723 276.2236 31.1617 -22808.4534 1656.0425 6.4033 0.0000 4379.1878 -15534.1207 315.6496 -15515.9628 -15514.5956 316.4205 PRESSURE: 298200 0 0 0 0 0 0 0 0 0 GPRESSURE: 298200 0 0 0 0 0 0 0 0 0 PRESSAVG: 298200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298200 0 0 0 0 0 0 0 0 0 ENERGY: 298200 224.4467 709.1316 296.4068 36.8777 -22722.4058 1518.8119 7.9757 0.0000 4395.3113 -15533.4441 316.8118 -15515.5145 -15514.0665 315.0109 PRESSURE: 298250 0 0 0 0 0 0 0 0 0 GPRESSURE: 298250 0 0 0 0 0 0 0 0 0 PRESSAVG: 298250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298250 0 0 0 0 0 0 0 0 0 ENERGY: 298250 238.5628 702.9915 314.1354 46.4052 -22689.0077 1489.0969 7.7180 0.0000 4357.8767 -15532.2212 314.1135 -15513.5594 -15515.0026 311.3846 PRESSURE: 298300 0 0 0 0 0 0 0 0 0 GPRESSURE: 298300 0 0 0 0 0 0 0 0 0 PRESSAVG: 298300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298300 0 0 0 0 0 0 0 0 0 ENERGY: 298300 244.9533 716.4260 295.1640 34.7356 -22649.1650 1526.8666 6.6325 0.0000 4290.5903 -15533.7968 309.2635 -15515.9497 -15514.3713 313.5386 PRESSURE: 298350 0 0 0 0 0 0 0 0 0 GPRESSURE: 298350 0 0 0 0 0 0 0 0 0 PRESSAVG: 298350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298350 0 0 0 0 0 0 0 0 0 ENERGY: 298350 213.1987 715.6396 298.8543 42.6113 -22630.6028 1494.3484 2.5662 0.0000 4330.4958 -15532.8885 312.1399 -15514.6771 -15514.4709 310.1175 PRESSURE: 298400 0 0 0 0 0 0 0 0 0 GPRESSURE: 298400 0 0 0 0 0 0 0 0 0 PRESSAVG: 298400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298400 0 0 0 0 0 0 0 0 0 ENERGY: 298400 245.0522 721.6424 293.2069 41.1874 -22812.0540 1669.9508 5.1426 0.0000 4303.7851 -15532.0866 310.2146 -15513.5563 -15514.3507 311.8999 PRESSURE: 298450 0 0 0 0 0 0 0 0 0 GPRESSURE: 298450 0 0 0 0 0 0 0 0 0 PRESSAVG: 298450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298450 0 0 0 0 0 0 0 0 0 ENERGY: 298450 234.8928 719.8202 294.5392 48.6622 -22609.9494 1524.3416 4.9487 0.0000 4252.2290 -15530.5157 306.4985 -15511.7444 -15513.8628 313.2175 PRESSURE: 298500 0 0 0 0 0 0 0 0 0 GPRESSURE: 298500 0 0 0 0 0 0 0 0 0 PRESSAVG: 298500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298500 0 0 0 0 0 0 0 0 0 TIMING: 298500 CPU: 42397, 0.141682/step Wall: 42444.4, 0.142316/step, 7.96575 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 298500 233.4292 696.3538 305.3464 36.0822 -22801.0676 1626.2179 8.2856 0.0000 4362.3755 -15532.9771 314.4378 -15514.8260 -15514.8536 311.3990 PRESSURE: 298550 0 0 0 0 0 0 0 0 0 GPRESSURE: 298550 0 0 0 0 0 0 0 0 0 PRESSAVG: 298550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298550 0 0 0 0 0 0 0 0 0 ENERGY: 298550 239.3760 709.6868 285.6093 53.1755 -22855.4096 1666.3481 3.8151 0.0000 4365.2964 -15532.1023 314.6483 -15513.4783 -15515.1021 313.2037 PRESSURE: 298600 0 0 0 0 0 0 0 0 0 GPRESSURE: 298600 0 0 0 0 0 0 0 0 0 PRESSAVG: 298600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298600 0 0 0 0 0 0 0 0 0 ENERGY: 298600 232.0122 731.9720 298.5892 43.1757 -22788.3826 1550.8266 5.2360 0.0000 4394.3702 -15532.2006 316.7439 -15513.6712 -15514.3178 316.1034 PRESSURE: 298650 0 0 0 0 0 0 0 0 0 GPRESSURE: 298650 0 0 0 0 0 0 0 0 0 PRESSAVG: 298650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298650 0 0 0 0 0 0 0 0 0 ENERGY: 298650 227.4998 720.4118 303.1413 39.3703 -22770.2032 1604.3052 3.9651 0.0000 4339.0137 -15532.4960 312.7539 -15514.2077 -15514.1767 314.1413 PRESSURE: 298700 0 0 0 0 0 0 0 0 0 GPRESSURE: 298700 0 0 0 0 0 0 0 0 0 PRESSAVG: 298700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298700 0 0 0 0 0 0 0 0 0 ENERGY: 298700 234.8230 745.9583 290.8101 41.8068 -22841.5890 1616.2434 4.6513 0.0000 4374.2143 -15533.0818 315.2911 -15514.7962 -15514.4941 315.6982 PRESSURE: 298750 0 0 0 0 0 0 0 0 0 GPRESSURE: 298750 0 0 0 0 0 0 0 0 0 PRESSAVG: 298750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298750 0 0 0 0 0 0 0 0 0 ENERGY: 298750 232.7639 700.7874 289.8665 42.1777 -22684.7486 1605.4593 6.3511 0.0000 4274.2476 -15533.0951 308.0855 -15514.8466 -15514.4509 310.6426 PRESSURE: 298800 0 0 0 0 0 0 0 0 0 GPRESSURE: 298800 0 0 0 0 0 0 0 0 0 PRESSAVG: 298800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298800 0 0 0 0 0 0 0 0 0 ENERGY: 298800 217.9191 735.3048 300.7392 38.5294 -22814.4892 1633.1301 9.1229 0.0000 4346.1701 -15533.5735 313.2697 -15515.2457 -15514.7696 312.6530 PRESSURE: 298850 0 0 0 0 0 0 0 0 0 GPRESSURE: 298850 0 0 0 0 0 0 0 0 0 PRESSAVG: 298850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298850 0 0 0 0 0 0 0 0 0 ENERGY: 298850 246.1435 716.6157 291.6736 35.9550 -22854.9896 1615.2072 2.8139 0.0000 4414.1519 -15532.4287 318.1698 -15513.7152 -15514.4386 315.4962 PRESSURE: 298900 0 0 0 0 0 0 0 0 0 GPRESSURE: 298900 0 0 0 0 0 0 0 0 0 PRESSAVG: 298900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298900 0 0 0 0 0 0 0 0 0 ENERGY: 298900 236.7736 687.6236 292.0375 43.3064 -22705.4221 1560.5441 4.6912 0.0000 4346.4088 -15534.0368 313.2869 -15515.7515 -15514.5008 314.4431 PRESSURE: 298950 0 0 0 0 0 0 0 0 0 GPRESSURE: 298950 0 0 0 0 0 0 0 0 0 PRESSAVG: 298950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298950 0 0 0 0 0 0 0 0 0 ENERGY: 298950 246.4678 725.4599 309.7122 44.9172 -22716.6905 1475.3864 1.6437 0.0000 4381.3500 -15531.7534 315.8054 -15512.9144 -15513.8648 315.7491 PRESSURE: 299000 0 0 0 0 0 0 0 0 0 GPRESSURE: 299000 0 0 0 0 0 0 0 0 0 PRESSAVG: 299000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299000 0 0 0 0 0 0 0 0 0 TIMING: 299000 CPU: 42467.7, 0.141456/step Wall: 42515.1, 0.141436/step, 7.89685 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 299000 242.2784 703.5878 298.6351 40.3195 -22816.4651 1608.7334 2.7242 0.0000 4387.4903 -15532.6964 316.2480 -15514.1951 -15513.9798 315.8504 PRESSURE: 299050 0 0 0 0 0 0 0 0 0 GPRESSURE: 299050 0 0 0 0 0 0 0 0 0 PRESSAVG: 299050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299050 0 0 0 0 0 0 0 0 0 ENERGY: 299050 237.1704 701.4140 306.1310 50.8788 -22761.5123 1567.4198 4.2164 0.0000 4360.5182 -15533.7636 314.3039 -15515.3662 -15514.6708 314.4553 PRESSURE: 299100 0 0 0 0 0 0 0 0 0 GPRESSURE: 299100 0 0 0 0 0 0 0 0 0 PRESSAVG: 299100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299100 0 0 0 0 0 0 0 0 0 ENERGY: 299100 229.9042 695.4008 299.7489 33.6898 -22765.3128 1584.9838 6.2041 0.0000 4381.3085 -15534.0727 315.8024 -15515.9991 -15513.9379 315.0472 PRESSURE: 299150 0 0 0 0 0 0 0 0 0 GPRESSURE: 299150 0 0 0 0 0 0 0 0 0 PRESSAVG: 299150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299150 0 0 0 0 0 0 0 0 0 ENERGY: 299150 254.3859 682.7925 306.0824 32.9130 -22760.2454 1626.8888 8.6079 0.0000 4316.7449 -15531.8300 311.1487 -15513.1134 -15514.0951 315.1904 PRESSURE: 299200 0 0 0 0 0 0 0 0 0 GPRESSURE: 299200 0 0 0 0 0 0 0 0 0 PRESSAVG: 299200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299200 0 0 0 0 0 0 0 0 0 ENERGY: 299200 224.2904 720.8255 303.2968 39.7988 -22898.9984 1699.9122 5.1445 0.0000 4372.7247 -15533.0055 315.1837 -15514.6966 -15514.0985 314.5411 PRESSURE: 299250 0 0 0 0 0 0 0 0 0 GPRESSURE: 299250 0 0 0 0 0 0 0 0 0 PRESSAVG: 299250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299250 0 0 0 0 0 0 0 0 0 ENERGY: 299250 218.9938 686.2452 285.4566 34.1456 -22810.0449 1651.0533 3.7530 0.0000 4397.2147 -15533.1827 316.9489 -15514.8513 -15514.3346 317.3613 PRESSURE: 299300 0 0 0 0 0 0 0 0 0 GPRESSURE: 299300 0 0 0 0 0 0 0 0 0 PRESSAVG: 299300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299300 0 0 0 0 0 0 0 0 0 ENERGY: 299300 240.7788 700.9890 299.8546 47.3750 -22655.5769 1473.6174 5.5901 0.0000 4356.1346 -15531.2374 313.9879 -15512.2781 -15514.1273 314.8041 PRESSURE: 299350 0 0 0 0 0 0 0 0 0 GPRESSURE: 299350 0 0 0 0 0 0 0 0 0 PRESSAVG: 299350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299350 0 0 0 0 0 0 0 0 0 ENERGY: 299350 222.7886 692.1324 302.5347 43.9777 -22678.0935 1528.1370 4.8652 0.0000 4350.1602 -15533.4977 313.5573 -15515.2951 -15514.2022 314.3354 PRESSURE: 299400 0 0 0 0 0 0 0 0 0 GPRESSURE: 299400 0 0 0 0 0 0 0 0 0 PRESSAVG: 299400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299400 0 0 0 0 0 0 0 0 0 ENERGY: 299400 238.3944 689.1543 302.2265 43.1455 -22755.3956 1559.0541 5.5711 0.0000 4385.2817 -15532.5679 316.0888 -15514.0185 -15513.9849 314.4435 PRESSURE: 299450 0 0 0 0 0 0 0 0 0 GPRESSURE: 299450 0 0 0 0 0 0 0 0 0 PRESSAVG: 299450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299450 0 0 0 0 0 0 0 0 0 ENERGY: 299450 253.1054 699.0042 288.4915 38.9889 -22762.9373 1587.0657 3.9912 0.0000 4359.0680 -15533.2224 314.1994 -15514.9225 -15514.3906 314.2052 PRESSURE: 299500 0 0 0 0 0 0 0 0 0 GPRESSURE: 299500 0 0 0 0 0 0 0 0 0 PRESSAVG: 299500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299500 0 0 0 0 0 0 0 0 0 TIMING: 299500 CPU: 42538.7, 0.14196/step Wall: 42586, 0.14194/step, 7.90524 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 299500 234.0570 700.7520 305.7156 39.8926 -22879.0954 1706.4025 6.2117 0.0000 4353.8284 -15532.2356 313.8217 -15513.4741 -15514.3878 315.4984 PRESSURE: 299550 0 0 0 0 0 0 0 0 0 GPRESSURE: 299550 0 0 0 0 0 0 0 0 0 PRESSAVG: 299550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299550 0 0 0 0 0 0 0 0 0 ENERGY: 299550 237.4742 724.0755 298.7532 34.0397 -22852.8623 1688.4814 3.2038 0.0000 4334.1663 -15532.6682 312.4045 -15514.0472 -15514.2517 314.9100 PRESSURE: 299600 0 0 0 0 0 0 0 0 0 GPRESSURE: 299600 0 0 0 0 0 0 0 0 0 PRESSAVG: 299600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299600 0 0 0 0 0 0 0 0 0 ENERGY: 299600 223.1750 698.3024 294.5421 45.9244 -22776.1048 1581.9634 4.0126 0.0000 4394.2238 -15533.9611 316.7334 -15515.6780 -15514.2682 317.4242 PRESSURE: 299650 0 0 0 0 0 0 0 0 0 GPRESSURE: 299650 0 0 0 0 0 0 0 0 0 PRESSAVG: 299650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299650 0 0 0 0 0 0 0 0 0 ENERGY: 299650 258.0575 710.8427 296.2013 38.4796 -22650.2374 1533.7301 2.7468 0.0000 4278.4315 -15531.7479 308.3871 -15512.8813 -15514.3890 312.0503 PRESSURE: 299700 0 0 0 0 0 0 0 0 0 GPRESSURE: 299700 0 0 0 0 0 0 0 0 0 PRESSAVG: 299700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299700 0 0 0 0 0 0 0 0 0 ENERGY: 299700 237.6221 674.9591 281.9160 39.3254 -22878.0205 1651.0789 6.7941 0.0000 4451.7958 -15534.5291 320.8831 -15516.3414 -15514.7813 312.3915 PRESSURE: 299750 0 0 0 0 0 0 0 0 0 GPRESSURE: 299750 0 0 0 0 0 0 0 0 0 PRESSAVG: 299750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299750 0 0 0 0 0 0 0 0 0 ENERGY: 299750 220.3901 725.7253 290.1000 39.7598 -22690.2978 1541.1694 4.8325 0.0000 4335.2255 -15533.0950 312.4808 -15514.6904 -15513.8445 315.7894 PRESSURE: 299800 0 0 0 0 0 0 0 0 0 GPRESSURE: 299800 0 0 0 0 0 0 0 0 0 PRESSAVG: 299800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299800 0 0 0 0 0 0 0 0 0 ENERGY: 299800 241.4823 716.4664 279.0684 39.0474 -22923.3194 1740.0126 6.7369 0.0000 4368.8010 -15531.7045 314.9009 -15512.6019 -15514.2265 314.8656 PRESSURE: 299850 0 0 0 0 0 0 0 0 0 GPRESSURE: 299850 0 0 0 0 0 0 0 0 0 PRESSAVG: 299850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299850 0 0 0 0 0 0 0 0 0 ENERGY: 299850 217.0972 706.6154 289.6233 48.5952 -22698.8392 1511.6978 10.2762 0.0000 4382.8708 -15532.0633 315.9150 -15513.3867 -15514.1188 316.2017 PRESSURE: 299900 0 0 0 0 0 0 0 0 0 GPRESSURE: 299900 0 0 0 0 0 0 0 0 0 PRESSAVG: 299900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299900 0 0 0 0 0 0 0 0 0 ENERGY: 299900 233.0952 736.4061 295.7563 32.3245 -22794.7869 1651.4080 9.8947 0.0000 4303.5556 -15532.3465 310.1980 -15513.6155 -15514.3023 312.9731 PRESSURE: 299950 0 0 0 0 0 0 0 0 0 GPRESSURE: 299950 0 0 0 0 0 0 0 0 0 PRESSAVG: 299950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299950 0 0 0 0 0 0 0 0 0 ENERGY: 299950 234.8627 682.4032 284.2609 38.5558 -22929.9233 1739.2512 3.0898 0.0000 4414.6342 -15532.8656 318.2045 -15514.1668 -15514.3826 316.7222 PRESSURE: 300000 0 0 0 0 0 0 0 0 0 GPRESSURE: 300000 0 0 0 0 0 0 0 0 0 PRESSAVG: 300000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300000 0 0 0 0 0 0 0 0 0 TIMING: 300000 CPU: 42610.1, 0.142822/step Wall: 42657.4, 0.142801/step, 7.93338 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300000 232.1312 706.1103 279.9238 34.7993 -22715.7250 1581.5713 2.9969 0.0000 4345.5498 -15532.6423 313.2250 -15514.1907 -15513.8620 315.4701 PRESSURE: 300050 0 0 0 0 0 0 0 0 0 GPRESSURE: 300050 0 0 0 0 0 0 0 0 0 PRESSAVG: 300050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300050 0 0 0 0 0 0 0 0 0 ENERGY: 300050 234.8320 709.3508 284.1755 33.3752 -22689.7222 1572.0615 3.3476 0.0000 4321.1432 -15531.4363 311.4658 -15512.6905 -15514.3592 313.5150 PRESSURE: 300100 0 0 0 0 0 0 0 0 0 GPRESSURE: 300100 0 0 0 0 0 0 0 0 0 PRESSAVG: 300100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300100 0 0 0 0 0 0 0 0 0 ENERGY: 300100 240.1958 674.0707 293.1075 35.2904 -22577.5256 1495.9451 1.7237 0.0000 4305.0680 -15532.1243 310.3071 -15513.7096 -15514.1048 312.7805 PRESSURE: 300150 0 0 0 0 0 0 0 0 0 GPRESSURE: 300150 0 0 0 0 0 0 0 0 0 PRESSAVG: 300150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300150 0 0 0 0 0 0 0 0 0 ENERGY: 300150 214.7439 699.3365 302.7458 38.9946 -22803.2572 1627.7131 4.5651 0.0000 4382.3976 -15532.7606 315.8809 -15514.6812 -15514.5183 313.9613 PRESSURE: 300200 0 0 0 0 0 0 0 0 0 GPRESSURE: 300200 0 0 0 0 0 0 0 0 0 PRESSAVG: 300200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300200 0 0 0 0 0 0 0 0 0 ENERGY: 300200 223.7930 705.5627 298.2357 44.1176 -22794.2674 1566.4012 5.9924 0.0000 4415.8845 -15534.2803 318.2947 -15516.2915 -15514.8166 315.7606 PRESSURE: 300250 0 0 0 0 0 0 0 0 0 GPRESSURE: 300250 0 0 0 0 0 0 0 0 0 PRESSAVG: 300250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300250 0 0 0 0 0 0 0 0 0 ENERGY: 300250 246.8730 691.4768 292.3552 42.2778 -22860.3101 1598.4929 5.8643 0.0000 4449.6823 -15533.2878 320.7308 -15514.9767 -15514.5152 316.8301 PRESSURE: 300300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300300 0 0 0 0 0 0 0 0 0 ENERGY: 300300 249.6511 683.4299 287.3560 39.0971 -22777.7188 1604.6598 4.9091 0.0000 4375.3784 -15533.2374 315.3750 -15514.9689 -15514.4021 316.7599 PRESSURE: 300350 0 0 0 0 0 0 0 0 0 GPRESSURE: 300350 0 0 0 0 0 0 0 0 0 PRESSAVG: 300350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300350 0 0 0 0 0 0 0 0 0 ENERGY: 300350 237.8810 700.1871 302.6402 36.5378 -22888.4683 1680.8110 4.4385 0.0000 4391.5093 -15534.4634 316.5377 -15516.3548 -15515.0454 313.2772 PRESSURE: 300400 0 0 0 0 0 0 0 0 0 GPRESSURE: 300400 0 0 0 0 0 0 0 0 0 PRESSAVG: 300400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300400 0 0 0 0 0 0 0 0 0 ENERGY: 300400 229.1969 711.2189 285.8553 36.2404 -22864.9434 1663.9319 2.8332 0.0000 4400.9044 -15534.7623 317.2149 -15516.9086 -15514.7439 315.0870 PRESSURE: 300450 0 0 0 0 0 0 0 0 0 GPRESSURE: 300450 0 0 0 0 0 0 0 0 0 PRESSAVG: 300450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300450 0 0 0 0 0 0 0 0 0 ENERGY: 300450 220.8675 752.2981 288.8432 36.0505 -22829.0316 1630.7287 1.0858 0.0000 4367.4021 -15531.7557 314.8001 -15512.9785 -15514.4365 314.2965 PRESSURE: 300500 0 0 0 0 0 0 0 0 0 GPRESSURE: 300500 0 0 0 0 0 0 0 0 0 PRESSAVG: 300500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300500 0 0 0 0 0 0 0 0 0 TIMING: 300500 CPU: 42681.2, 0.1422/step Wall: 42728.9, 0.142845/step, 7.91598 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 300500 220.5625 731.0912 290.2835 39.7846 -22679.3886 1559.6006 7.0185 0.0000 4298.3368 -15532.7110 309.8219 -15514.6277 -15513.6530 314.0180 PRESSURE: 300550 0 0 0 0 0 0 0 0 0 GPRESSURE: 300550 0 0 0 0 0 0 0 0 0 PRESSAVG: 300550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300550 0 0 0 0 0 0 0 0 0 ENERGY: 300550 253.1023 682.9972 293.7402 36.4924 -22646.9804 1533.9023 4.5678 0.0000 4309.4990 -15532.6793 310.6264 -15514.5322 -15514.0819 313.0798 PRESSURE: 300600 0 0 0 0 0 0 0 0 0 GPRESSURE: 300600 0 0 0 0 0 0 0 0 0 PRESSAVG: 300600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300600 0 0 0 0 0 0 0 0 0 ENERGY: 300600 237.3526 684.2179 296.1694 34.6822 -22745.5355 1630.4230 2.9438 0.0000 4327.3361 -15532.4105 311.9121 -15514.0270 -15514.6139 313.5780 PRESSURE: 300650 0 0 0 0 0 0 0 0 0 GPRESSURE: 300650 0 0 0 0 0 0 0 0 0 PRESSAVG: 300650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300650 0 0 0 0 0 0 0 0 0 ENERGY: 300650 216.4023 730.6478 287.8033 30.9972 -22646.5398 1521.3902 4.4354 0.0000 4322.2153 -15532.6483 311.5430 -15514.4581 -15514.1871 312.5298 PRESSURE: 300700 0 0 0 0 0 0 0 0 0 GPRESSURE: 300700 0 0 0 0 0 0 0 0 0 PRESSAVG: 300700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300700 0 0 0 0 0 0 0 0 0 ENERGY: 300700 262.4519 703.5121 294.4377 47.4397 -22866.9007 1696.8018 6.6005 0.0000 4324.0941 -15531.5631 311.6785 -15512.8043 -15514.5137 314.3009 PRESSURE: 300750 0 0 0 0 0 0 0 0 0 GPRESSURE: 300750 0 0 0 0 0 0 0 0 0 PRESSAVG: 300750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300750 0 0 0 0 0 0 0 0 0 ENERGY: 300750 245.1917 647.6706 298.5068 59.1717 -22810.3799 1622.6286 2.3184 0.0000 4401.2600 -15533.6321 317.2405 -15515.5817 -15514.5638 315.3292 PRESSURE: 300800 0 0 0 0 0 0 0 0 0 GPRESSURE: 300800 0 0 0 0 0 0 0 0 0 PRESSAVG: 300800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300800 0 0 0 0 0 0 0 0 0 ENERGY: 300800 267.2442 705.5563 300.5942 38.6363 -22869.9858 1597.9514 5.2902 0.0000 4422.2706 -15532.4426 318.7550 -15513.7780 -15515.0386 316.3040 PRESSURE: 300850 0 0 0 0 0 0 0 0 0 GPRESSURE: 300850 0 0 0 0 0 0 0 0 0 PRESSAVG: 300850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300850 0 0 0 0 0 0 0 0 0 ENERGY: 300850 227.0504 703.3328 288.2503 37.8167 -22812.1228 1583.4289 5.5771 0.0000 4432.8368 -15533.8297 319.5166 -15515.5710 -15514.6364 315.6104 PRESSURE: 300900 0 0 0 0 0 0 0 0 0 GPRESSURE: 300900 0 0 0 0 0 0 0 0 0 PRESSAVG: 300900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300900 0 0 0 0 0 0 0 0 0 ENERGY: 300900 231.0371 707.1892 290.8553 41.8011 -22754.3259 1539.6929 2.7041 0.0000 4407.8316 -15533.2146 317.7142 -15514.8021 -15514.7293 314.2713 PRESSURE: 300950 0 0 0 0 0 0 0 0 0 GPRESSURE: 300950 0 0 0 0 0 0 0 0 0 PRESSAVG: 300950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300950 0 0 0 0 0 0 0 0 0 ENERGY: 300950 266.0302 710.2346 298.8866 42.0898 -22734.1448 1547.6367 4.9677 0.0000 4333.2490 -15531.0502 312.3383 -15511.8813 -15514.0093 314.9415 PRESSURE: 301000 0 0 0 0 0 0 0 0 0 GPRESSURE: 301000 0 0 0 0 0 0 0 0 0 PRESSAVG: 301000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301000 0 0 0 0 0 0 0 0 0 TIMING: 301000 CPU: 42752.1, 0.14182/step Wall: 42799.8, 0.1418/step, 7.8384 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 301000 217.2551 703.4785 300.9106 38.9750 -22805.6419 1649.4819 2.4583 0.0000 4358.9977 -15534.0848 314.1943 -15516.0357 -15514.2355 314.5184 PRESSURE: 301050 0 0 0 0 0 0 0 0 0 GPRESSURE: 301050 0 0 0 0 0 0 0 0 0 PRESSAVG: 301050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301050 0 0 0 0 0 0 0 0 0 ENERGY: 301050 215.2243 716.7814 299.3280 40.8340 -22659.0854 1553.0729 2.9415 0.0000 4297.7207 -15533.1824 309.7775 -15514.9442 -15514.2713 313.5486 PRESSURE: 301100 0 0 0 0 0 0 0 0 0 GPRESSURE: 301100 0 0 0 0 0 0 0 0 0 PRESSAVG: 301100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301100 0 0 0 0 0 0 0 0 0 ENERGY: 301100 231.4657 727.0537 281.6126 39.2320 -22848.6475 1699.0480 7.3890 0.0000 4331.6534 -15531.1931 312.2233 -15512.1868 -15514.2994 311.9863 PRESSURE: 301150 0 0 0 0 0 0 0 0 0 GPRESSURE: 301150 0 0 0 0 0 0 0 0 0 PRESSAVG: 301150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301150 0 0 0 0 0 0 0 0 0 ENERGY: 301150 232.0207 701.4002 299.6352 42.7723 -22765.9390 1617.4510 4.6789 0.0000 4334.6623 -15533.3183 312.4402 -15515.2881 -15514.3445 312.2620 PRESSURE: 301200 0 0 0 0 0 0 0 0 0 GPRESSURE: 301200 0 0 0 0 0 0 0 0 0 PRESSAVG: 301200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301200 0 0 0 0 0 0 0 0 0 ENERGY: 301200 238.1086 692.2855 301.4834 33.5245 -22538.1166 1395.7998 4.5374 0.0000 4339.6578 -15532.7198 312.8003 -15514.4258 -15514.1042 313.5176 PRESSURE: 301250 0 0 0 0 0 0 0 0 0 GPRESSURE: 301250 0 0 0 0 0 0 0 0 0 PRESSAVG: 301250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301250 0 0 0 0 0 0 0 0 0 ENERGY: 301250 225.9890 740.0987 311.1503 47.3523 -22762.7934 1578.3215 6.5375 0.0000 4321.2116 -15532.1325 311.4707 -15513.4667 -15514.3299 313.6153 PRESSURE: 301300 0 0 0 0 0 0 0 0 0 GPRESSURE: 301300 0 0 0 0 0 0 0 0 0 PRESSAVG: 301300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301300 0 0 0 0 0 0 0 0 0 ENERGY: 301300 245.0404 713.4956 306.0089 40.4980 -22627.6853 1455.7502 1.7554 0.0000 4333.1230 -15532.0138 312.3293 -15513.2946 -15514.0847 313.4265 PRESSURE: 301350 0 0 0 0 0 0 0 0 0 GPRESSURE: 301350 0 0 0 0 0 0 0 0 0 PRESSAVG: 301350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301350 0 0 0 0 0 0 0 0 0 ENERGY: 301350 234.3885 691.3219 311.8074 40.4625 -22828.4448 1583.2456 3.4513 0.0000 4430.8182 -15532.9493 319.3711 -15514.2989 -15514.5806 313.7280 PRESSURE: 301400 0 0 0 0 0 0 0 0 0 GPRESSURE: 301400 0 0 0 0 0 0 0 0 0 PRESSAVG: 301400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301400 0 0 0 0 0 0 0 0 0 ENERGY: 301400 225.4994 730.4898 293.1331 45.4757 -22829.4122 1637.8708 1.3137 0.0000 4363.1448 -15532.4848 314.4932 -15513.7410 -15514.6898 318.5696 PRESSURE: 301450 0 0 0 0 0 0 0 0 0 GPRESSURE: 301450 0 0 0 0 0 0 0 0 0 PRESSAVG: 301450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301450 0 0 0 0 0 0 0 0 0 ENERGY: 301450 225.4640 711.9380 303.3653 47.1767 -22693.0749 1617.1030 5.6880 0.0000 4251.6701 -15530.6697 306.4582 -15511.5680 -15513.8858 312.7601 PRESSURE: 301500 0 0 0 0 0 0 0 0 0 GPRESSURE: 301500 0 0 0 0 0 0 0 0 0 PRESSAVG: 301500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301500 0 0 0 0 0 0 0 0 0 TIMING: 301500 CPU: 42823, 0.141702/step Wall: 42870.6, 0.141681/step, 7.81215 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 301500 238.6203 701.9180 303.2676 40.7910 -22814.6134 1669.4253 3.5368 0.0000 4323.6014 -15533.4532 311.6429 -15515.1534 -15514.8044 313.7714 PRESSURE: 301550 0 0 0 0 0 0 0 0 0 GPRESSURE: 301550 0 0 0 0 0 0 0 0 0 PRESSAVG: 301550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301550 0 0 0 0 0 0 0 0 0 ENERGY: 301550 237.7793 730.1295 299.8674 40.3889 -22775.0189 1581.1210 4.6697 0.0000 4347.7287 -15533.3344 313.3820 -15514.9689 -15514.1409 313.4213 PRESSURE: 301600 0 0 0 0 0 0 0 0 0 GPRESSURE: 301600 0 0 0 0 0 0 0 0 0 PRESSAVG: 301600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301600 0 0 0 0 0 0 0 0 0 ENERGY: 301600 242.4779 730.3458 309.4664 40.8529 -22839.5356 1612.9766 3.5332 0.0000 4367.9796 -15531.9033 314.8417 -15513.2259 -15513.7823 316.1896 PRESSURE: 301650 0 0 0 0 0 0 0 0 0 GPRESSURE: 301650 0 0 0 0 0 0 0 0 0 PRESSAVG: 301650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301650 0 0 0 0 0 0 0 0 0 ENERGY: 301650 239.4260 720.5395 282.3531 35.8006 -22805.4034 1629.1232 5.5165 0.0000 4358.8809 -15533.7637 314.1859 -15515.4827 -15514.4447 317.0424 PRESSURE: 301700 0 0 0 0 0 0 0 0 0 GPRESSURE: 301700 0 0 0 0 0 0 0 0 0 PRESSAVG: 301700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301700 0 0 0 0 0 0 0 0 0 ENERGY: 301700 225.9360 704.1701 300.6708 43.2467 -22796.3043 1628.2549 1.6085 0.0000 4358.4098 -15534.0074 314.1519 -15515.7623 -15514.4641 314.2760 PRESSURE: 301750 0 0 0 0 0 0 0 0 0 GPRESSURE: 301750 0 0 0 0 0 0 0 0 0 PRESSAVG: 301750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301750 0 0 0 0 0 0 0 0 0 ENERGY: 301750 227.1027 719.8130 278.9402 41.4199 -22689.4916 1580.8369 5.8630 0.0000 4302.4356 -15533.0803 310.1173 -15514.5558 -15514.0402 313.5691 PRESSURE: 301800 0 0 0 0 0 0 0 0 0 GPRESSURE: 301800 0 0 0 0 0 0 0 0 0 PRESSAVG: 301800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301800 0 0 0 0 0 0 0 0 0 ENERGY: 301800 229.9046 724.3866 290.6834 33.7592 -22876.3363 1657.6452 4.7091 0.0000 4401.6745 -15533.5736 317.2704 -15515.2906 -15514.4212 313.1006 PRESSURE: 301850 0 0 0 0 0 0 0 0 0 GPRESSURE: 301850 0 0 0 0 0 0 0 0 0 PRESSAVG: 301850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301850 0 0 0 0 0 0 0 0 0 ENERGY: 301850 252.3964 675.9752 298.6781 49.4640 -22820.2160 1620.8915 1.4556 0.0000 4388.0182 -15533.3370 316.2861 -15514.9189 -15514.6080 315.2079 PRESSURE: 301900 0 0 0 0 0 0 0 0 0 GPRESSURE: 301900 0 0 0 0 0 0 0 0 0 PRESSAVG: 301900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301900 0 0 0 0 0 0 0 0 0 ENERGY: 301900 237.7477 734.6911 296.4386 39.5802 -22787.5069 1522.3626 3.8920 0.0000 4419.6149 -15533.1799 318.5635 -15514.6746 -15514.7659 316.6761 PRESSURE: 301950 0 0 0 0 0 0 0 0 0 GPRESSURE: 301950 0 0 0 0 0 0 0 0 0 PRESSAVG: 301950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301950 0 0 0 0 0 0 0 0 0 ENERGY: 301950 244.3238 734.7897 299.9756 34.3533 -22828.4371 1614.3934 2.5718 0.0000 4365.5669 -15532.4626 314.6678 -15513.7939 -15514.5724 314.9784 PRESSURE: 302000 0 0 0 0 0 0 0 0 0 GPRESSURE: 302000 0 0 0 0 0 0 0 0 0 PRESSAVG: 302000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302000 0 0 0 0 0 0 0 0 0 TIMING: 302000 CPU: 42893.8, 0.141618/step Wall: 42941.4, 0.141603/step, 7.78818 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 302000 251.6316 735.7421 305.5783 37.8533 -22650.1656 1458.7932 2.6001 0.0000 4326.7051 -15531.2620 311.8667 -15512.5966 -15513.9747 313.2944 PRESSURE: 302050 0 0 0 0 0 0 0 0 0 GPRESSURE: 302050 0 0 0 0 0 0 0 0 0 PRESSAVG: 302050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302050 0 0 0 0 0 0 0 0 0 ENERGY: 302050 220.3358 727.1116 302.0177 37.1165 -22928.4418 1645.2630 7.0912 0.0000 4456.1206 -15533.3855 321.1949 -15515.1558 -15514.4651 314.4631 PRESSURE: 302100 0 0 0 0 0 0 0 0 0 GPRESSURE: 302100 0 0 0 0 0 0 0 0 0 PRESSAVG: 302100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302100 0 0 0 0 0 0 0 0 0 ENERGY: 302100 212.2598 713.8569 289.3175 52.0355 -22873.6821 1655.3022 2.4516 0.0000 4415.0909 -15533.3675 318.2375 -15514.8906 -15515.1616 316.5047 PRESSURE: 302150 0 0 0 0 0 0 0 0 0 GPRESSURE: 302150 0 0 0 0 0 0 0 0 0 PRESSAVG: 302150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302150 0 0 0 0 0 0 0 0 0 ENERGY: 302150 234.8470 696.4281 290.5891 40.8529 -22705.8635 1502.7749 7.5857 0.0000 4400.2322 -15532.5537 317.1664 -15514.2012 -15514.0967 316.3992 PRESSURE: 302200 0 0 0 0 0 0 0 0 0 GPRESSURE: 302200 0 0 0 0 0 0 0 0 0 PRESSAVG: 302200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302200 0 0 0 0 0 0 0 0 0 ENERGY: 302200 216.8307 737.1144 307.0428 43.6808 -22877.6339 1637.3180 4.0345 0.0000 4399.8049 -15531.8077 317.1357 -15513.3106 -15514.0624 315.7703 PRESSURE: 302250 0 0 0 0 0 0 0 0 0 GPRESSURE: 302250 0 0 0 0 0 0 0 0 0 PRESSAVG: 302250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302250 0 0 0 0 0 0 0 0 0 ENERGY: 302250 234.7126 740.3383 298.7023 45.1939 -22827.4929 1620.9269 4.3832 0.0000 4351.7521 -15531.4836 313.6720 -15512.9455 -15514.0006 317.9504 PRESSURE: 302300 0 0 0 0 0 0 0 0 0 GPRESSURE: 302300 0 0 0 0 0 0 0 0 0 PRESSAVG: 302300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302300 0 0 0 0 0 0 0 0 0 ENERGY: 302300 226.4359 688.0408 289.5190 36.4325 -22878.2658 1652.0430 3.2720 0.0000 4448.5125 -15534.0101 320.6465 -15515.9459 -15514.9451 318.3504 PRESSURE: 302350 0 0 0 0 0 0 0 0 0 GPRESSURE: 302350 0 0 0 0 0 0 0 0 0 PRESSAVG: 302350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302350 0 0 0 0 0 0 0 0 0 ENERGY: 302350 234.2039 703.6758 302.9677 43.5583 -22872.3124 1633.8987 4.2104 0.0000 4417.4892 -15532.3084 318.4103 -15514.1078 -15514.1363 317.9449 PRESSURE: 302400 0 0 0 0 0 0 0 0 0 GPRESSURE: 302400 0 0 0 0 0 0 0 0 0 PRESSAVG: 302400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302400 0 0 0 0 0 0 0 0 0 ENERGY: 302400 221.5499 709.9794 298.6221 48.8340 -22878.8931 1662.0817 4.8186 0.0000 4400.0947 -15532.9127 317.1565 -15514.7454 -15514.4446 318.1273 PRESSURE: 302450 0 0 0 0 0 0 0 0 0 GPRESSURE: 302450 0 0 0 0 0 0 0 0 0 PRESSAVG: 302450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302450 0 0 0 0 0 0 0 0 0 ENERGY: 302450 248.0389 725.2409 283.0461 38.3105 -22949.8191 1708.6717 2.9578 0.0000 4411.0701 -15532.4830 317.9476 -15514.2079 -15514.2901 317.4747 PRESSURE: 302500 0 0 0 0 0 0 0 0 0 GPRESSURE: 302500 0 0 0 0 0 0 0 0 0 PRESSAVG: 302500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302500 0 0 0 0 0 0 0 0 0 TIMING: 302500 CPU: 42964.8, 0.142062/step Wall: 43012.8, 0.142713/step, 7.82942 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 302500 223.1263 739.8039 303.2002 40.8414 -22929.3043 1689.3003 8.9808 0.0000 4390.9493 -15533.1022 316.4973 -15514.9777 -15514.5910 317.6596 PRESSURE: 302550 0 0 0 0 0 0 0 0 0 GPRESSURE: 302550 0 0 0 0 0 0 0 0 0 PRESSAVG: 302550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302550 0 0 0 0 0 0 0 0 0 ENERGY: 302550 231.8414 739.5865 292.0590 42.9165 -22753.3526 1527.5074 2.7581 0.0000 4384.1269 -15532.5567 316.0056 -15514.4183 -15514.2399 315.5701 PRESSURE: 302600 0 0 0 0 0 0 0 0 0 GPRESSURE: 302600 0 0 0 0 0 0 0 0 0 PRESSAVG: 302600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302600 0 0 0 0 0 0 0 0 0 ENERGY: 302600 234.0507 742.8787 289.0435 39.8983 -22893.8698 1688.0915 8.7876 0.0000 4358.9721 -15532.1474 314.1924 -15513.4554 -15514.6848 315.5225 PRESSURE: 302650 0 0 0 0 0 0 0 0 0 GPRESSURE: 302650 0 0 0 0 0 0 0 0 0 PRESSAVG: 302650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302650 0 0 0 0 0 0 0 0 0 ENERGY: 302650 215.5902 724.7623 292.2167 31.5436 -22644.1755 1512.2582 3.9252 0.0000 4331.2414 -15532.6377 312.1936 -15514.1830 -15514.4266 314.0240 PRESSURE: 302700 0 0 0 0 0 0 0 0 0 GPRESSURE: 302700 0 0 0 0 0 0 0 0 0 PRESSAVG: 302700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302700 0 0 0 0 0 0 0 0 0 ENERGY: 302700 220.1473 713.0909 308.4598 39.3400 -22721.4890 1533.2694 2.5149 0.0000 4371.6389 -15533.0278 315.1055 -15514.5447 -15514.9966 313.7169 PRESSURE: 302750 0 0 0 0 0 0 0 0 0 GPRESSURE: 302750 0 0 0 0 0 0 0 0 0 PRESSAVG: 302750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302750 0 0 0 0 0 0 0 0 0 ENERGY: 302750 264.3190 671.3890 306.5355 42.0157 -22800.6568 1641.1403 2.1147 0.0000 4339.4516 -15533.6910 312.7854 -15515.5008 -15514.9777 314.4848 PRESSURE: 302800 0 0 0 0 0 0 0 0 0 GPRESSURE: 302800 0 0 0 0 0 0 0 0 0 PRESSAVG: 302800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302800 0 0 0 0 0 0 0 0 0 ENERGY: 302800 215.8510 715.5915 304.6871 46.7509 -22742.0535 1586.2436 3.9053 0.0000 4335.2618 -15533.7622 312.4834 -15515.7687 -15514.3685 311.6877 PRESSURE: 302850 0 0 0 0 0 0 0 0 0 GPRESSURE: 302850 0 0 0 0 0 0 0 0 0 PRESSAVG: 302850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302850 0 0 0 0 0 0 0 0 0 ENERGY: 302850 253.9935 705.5700 303.6657 37.8786 -22906.8543 1702.1270 5.6625 0.0000 4364.9608 -15532.9961 314.6241 -15514.3338 -15514.9849 312.4981 PRESSURE: 302900 0 0 0 0 0 0 0 0 0 GPRESSURE: 302900 0 0 0 0 0 0 0 0 0 PRESSAVG: 302900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302900 0 0 0 0 0 0 0 0 0 ENERGY: 302900 223.9150 681.0381 289.0237 46.3830 -22879.5456 1685.2817 5.9202 0.0000 4413.9369 -15534.0470 318.1543 -15515.9300 -15514.2948 315.9108 PRESSURE: 302950 0 0 0 0 0 0 0 0 0 GPRESSURE: 302950 0 0 0 0 0 0 0 0 0 PRESSAVG: 302950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302950 0 0 0 0 0 0 0 0 0 ENERGY: 302950 238.4291 718.6791 298.7217 50.0243 -22792.9577 1647.1014 5.9032 0.0000 4302.3004 -15531.7985 310.1076 -15512.7824 -15514.5324 316.1280 PRESSURE: 303000 0 0 0 0 0 0 0 0 0 GPRESSURE: 303000 0 0 0 0 0 0 0 0 0 PRESSAVG: 303000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303000 0 0 0 0 0 0 0 0 0 TIMING: 303000 CPU: 43036, 0.142276/step Wall: 43083.9, 0.142256/step, 7.78455 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 303000 230.4135 717.0449 292.2640 43.6870 -22726.6560 1561.0189 5.7862 0.0000 4344.1536 -15532.2881 313.1243 -15513.6743 -15514.4082 315.7627 PRESSURE: 303050 0 0 0 0 0 0 0 0 0 GPRESSURE: 303050 0 0 0 0 0 0 0 0 0 PRESSAVG: 303050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303050 0 0 0 0 0 0 0 0 0 ENERGY: 303050 241.4069 688.4295 302.9945 37.4974 -22802.3375 1598.0428 3.3890 0.0000 4397.4192 -15533.1581 316.9637 -15514.8999 -15514.2416 313.7506 PRESSURE: 303100 0 0 0 0 0 0 0 0 0 GPRESSURE: 303100 0 0 0 0 0 0 0 0 0 PRESSAVG: 303100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303100 0 0 0 0 0 0 0 0 0 ENERGY: 303100 245.0459 734.0892 303.9963 46.9241 -22764.6835 1563.0345 8.7091 0.0000 4330.3363 -15532.5480 312.1284 -15514.1879 -15514.1095 315.1101 PRESSURE: 303150 0 0 0 0 0 0 0 0 0 GPRESSURE: 303150 0 0 0 0 0 0 0 0 0 PRESSAVG: 303150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303150 0 0 0 0 0 0 0 0 0 ENERGY: 303150 245.7510 693.1185 296.3666 42.7747 -22752.9219 1569.4478 3.8452 0.0000 4369.4335 -15532.1845 314.9465 -15513.4878 -15514.5304 312.4451 PRESSURE: 303200 0 0 0 0 0 0 0 0 0 GPRESSURE: 303200 0 0 0 0 0 0 0 0 0 PRESSAVG: 303200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303200 0 0 0 0 0 0 0 0 0 ENERGY: 303200 263.5537 699.4864 304.2501 48.4138 -22886.1321 1638.0130 6.7754 0.0000 4393.5768 -15532.0629 316.6867 -15513.3634 -15513.8770 316.8580 PRESSURE: 303250 0 0 0 0 0 0 0 0 0 GPRESSURE: 303250 0 0 0 0 0 0 0 0 0 PRESSAVG: 303250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303250 0 0 0 0 0 0 0 0 0 ENERGY: 303250 210.1011 704.1538 293.2315 38.3824 -22784.9357 1613.9157 6.8541 0.0000 4385.7163 -15532.5807 316.1202 -15514.1366 -15513.9226 317.7956 PRESSURE: 303300 0 0 0 0 0 0 0 0 0 GPRESSURE: 303300 0 0 0 0 0 0 0 0 0 PRESSAVG: 303300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303300 0 0 0 0 0 0 0 0 0 ENERGY: 303300 215.6329 687.9339 303.0441 45.7059 -22812.9967 1605.0961 5.3598 0.0000 4415.9077 -15534.3163 318.2963 -15516.4138 -15514.5302 316.0178 PRESSURE: 303350 0 0 0 0 0 0 0 0 0 GPRESSURE: 303350 0 0 0 0 0 0 0 0 0 PRESSAVG: 303350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303350 0 0 0 0 0 0 0 0 0 ENERGY: 303350 247.4683 712.4883 309.6055 42.0545 -22834.9938 1626.1955 5.0160 0.0000 4360.3034 -15531.8624 314.2884 -15513.2226 -15514.3354 315.7140 PRESSURE: 303400 0 0 0 0 0 0 0 0 0 GPRESSURE: 303400 0 0 0 0 0 0 0 0 0 PRESSAVG: 303400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303400 0 0 0 0 0 0 0 0 0 ENERGY: 303400 240.7433 704.4627 312.2390 47.0124 -22770.2192 1556.5476 4.0164 0.0000 4373.2177 -15531.9801 315.2193 -15513.4419 -15514.4205 313.1673 PRESSURE: 303450 0 0 0 0 0 0 0 0 0 GPRESSURE: 303450 0 0 0 0 0 0 0 0 0 PRESSAVG: 303450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303450 0 0 0 0 0 0 0 0 0 ENERGY: 303450 244.1222 688.8196 310.0600 46.2821 -22827.7814 1643.5298 5.9941 0.0000 4355.9373 -15533.0363 313.9737 -15514.6696 -15514.5597 310.8553 PRESSURE: 303500 0 0 0 0 0 0 0 0 0 GPRESSURE: 303500 0 0 0 0 0 0 0 0 0 PRESSAVG: 303500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303500 0 0 0 0 0 0 0 0 0 TIMING: 303500 CPU: 43107.1, 0.142278/step Wall: 43155, 0.142258/step, 7.76491 hours remaining, 23840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 303500 247.6954 708.0709 292.8063 40.5042 -22893.2474 1696.2870 2.6932 0.0000 4373.1532 -15532.0372 315.2146 -15513.5950 -15514.1509 314.8174 PRESSURE: 303550 0 0 0 0 0 0 0 0 0 GPRESSURE: 303550 0 0 0 0 0 0 0 0 0 PRESSAVG: 303550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303550 0 0 0 0 0 0 0 0 0 ENERGY: 303550 220.0840 714.1992 298.0911 42.2006 -22737.3100 1570.6475 3.6358 0.0000 4355.3853 -15533.0665 313.9339 -15514.8139 -15514.6114 316.3305 PRESSURE: 303600 0 0 0 0 0 0 0 0 0 GPRESSURE: 303600 0 0 0 0 0 0 0 0 0 PRESSAVG: 303600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303600 0 0 0 0 0 0 0 0 0 ENERGY: 303600 230.7811 693.4145 283.7306 36.2301 -22753.0275 1571.8211 4.3078 0.0000 4399.3320 -15533.4103 317.1016 -15515.1226 -15514.7913 313.6313 PRESSURE: 303650 0 0 0 0 0 0 0 0 0 GPRESSURE: 303650 0 0 0 0 0 0 0 0 0 PRESSAVG: 303650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303650 0 0 0 0 0 0 0 0 0 ENERGY: 303650 252.1127 695.1360 286.1600 39.0334 -22880.8385 1630.2416 4.7993 0.0000 4439.8306 -15533.5248 320.0207 -15515.1695 -15514.7485 315.1726 PRESSURE: 303700 0 0 0 0 0 0 0 0 0 GPRESSURE: 303700 0 0 0 0 0 0 0 0 0 PRESSAVG: 303700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303700 0 0 0 0 0 0 0 0 0 ENERGY: 303700 235.7022 686.0568 282.7568 39.7180 -22806.2929 1679.0972 3.8941 0.0000 4345.9209 -15533.1469 313.2517 -15514.8536 -15514.7130 314.5905 PRESSURE: 303750 0 0 0 0 0 0 0 0 0 GPRESSURE: 303750 0 0 0 0 0 0 0 0 0 PRESSAVG: 303750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303750 0 0 0 0 0 0 0 0 0 ENERGY: 303750 233.9925 737.7885 300.9578 42.1565 -22808.0706 1558.9653 4.9880 0.0000 4396.8337 -15532.3884 316.9215 -15513.7841 -15514.3637 316.2414 PRESSURE: 303800 0 0 0 0 0 0 0 0 0 GPRESSURE: 303800 0 0 0 0 0 0 0 0 0 PRESSAVG: 303800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303800 0 0 0 0 0 0 0 0 0 ENERGY: 303800 232.4673 705.1973 287.7731 47.5389 -22834.6276 1646.5945 3.6459 0.0000 4378.1219 -15533.2887 315.5727 -15515.2894 -15514.2050 315.7048 PRESSURE: 303850 0 0 0 0 0 0 0 0 0 GPRESSURE: 303850 0 0 0 0 0 0 0 0 0 PRESSAVG: 303850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303850 0 0 0 0 0 0 0 0 0 ENERGY: 303850 250.1473 687.6538 295.9589 39.6611 -22904.9339 1739.3174 2.9907 0.0000 4355.3131 -15533.8917 313.9287 -15515.8025 -15514.8349 316.5689 PRESSURE: 303900 0 0 0 0 0 0 0 0 0 GPRESSURE: 303900 0 0 0 0 0 0 0 0 0 PRESSAVG: 303900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303900 0 0 0 0 0 0 0 0 0 ENERGY: 303900 213.8121 735.3343 291.6407 44.3795 -22837.5937 1657.7601 5.0734 0.0000 4356.9682 -15532.6253 314.0480 -15514.2489 -15514.2933 314.2734 PRESSURE: 303950 0 0 0 0 0 0 0 0 0 GPRESSURE: 303950 0 0 0 0 0 0 0 0 0 PRESSAVG: 303950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303950 0 0 0 0 0 0 0 0 0 ENERGY: 303950 218.4124 732.0904 294.1917 40.0722 -22695.4525 1565.6350 1.5027 0.0000 4310.5917 -15532.9564 310.7052 -15514.6111 -15514.3223 314.7033 PRESSURE: 304000 0 0 0 0 0 0 0 0 0 GPRESSURE: 304000 0 0 0 0 0 0 0 0 0 PRESSAVG: 304000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304000 0 0 0 0 0 0 0 0 0 TIMING: 304000 CPU: 43178.2, 0.14209/step Wall: 43226.1, 0.142073/step, 7.73511 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 304000 257.3871 659.5295 297.3688 39.4818 -22560.7104 1459.7230 5.5491 0.0000 4308.0815 -15533.5895 310.5243 -15515.6347 -15514.3884 313.1393 PRESSURE: 304050 0 0 0 0 0 0 0 0 0 GPRESSURE: 304050 0 0 0 0 0 0 0 0 0 PRESSAVG: 304050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304050 0 0 0 0 0 0 0 0 0 ENERGY: 304050 234.4385 703.2505 299.1353 44.5887 -22807.1137 1577.5144 2.6296 0.0000 4412.8620 -15532.6947 318.0768 -15514.4136 -15514.6136 314.1466 PRESSURE: 304100 0 0 0 0 0 0 0 0 0 GPRESSURE: 304100 0 0 0 0 0 0 0 0 0 PRESSAVG: 304100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304100 0 0 0 0 0 0 0 0 0 ENERGY: 304100 235.6248 706.1474 303.3156 36.6262 -22767.6475 1588.3365 4.5843 0.0000 4361.5149 -15531.4979 314.3757 -15513.0194 -15514.0263 315.1850 PRESSURE: 304150 0 0 0 0 0 0 0 0 0 GPRESSURE: 304150 0 0 0 0 0 0 0 0 0 PRESSAVG: 304150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304150 0 0 0 0 0 0 0 0 0 ENERGY: 304150 251.9143 666.1329 299.4739 40.0884 -22854.6762 1652.1716 2.9547 0.0000 4409.7033 -15532.2370 317.8491 -15513.7858 -15514.1097 316.5129 PRESSURE: 304200 0 0 0 0 0 0 0 0 0 GPRESSURE: 304200 0 0 0 0 0 0 0 0 0 PRESSAVG: 304200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304200 0 0 0 0 0 0 0 0 0 ENERGY: 304200 264.7814 720.5071 292.2472 42.4487 -22698.3576 1464.5357 4.8803 0.0000 4376.2475 -15532.7096 315.4376 -15514.5010 -15514.2455 315.6860 PRESSURE: 304250 0 0 0 0 0 0 0 0 0 GPRESSURE: 304250 0 0 0 0 0 0 0 0 0 PRESSAVG: 304250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304250 0 0 0 0 0 0 0 0 0 ENERGY: 304250 233.5829 683.6154 287.7407 39.3558 -22746.7255 1617.3769 3.2911 0.0000 4348.0238 -15533.7390 313.4033 -15515.9741 -15514.5332 312.9484 PRESSURE: 304300 0 0 0 0 0 0 0 0 0 GPRESSURE: 304300 0 0 0 0 0 0 0 0 0 PRESSAVG: 304300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304300 0 0 0 0 0 0 0 0 0 ENERGY: 304300 231.5605 694.6001 297.7408 44.4588 -22742.8573 1525.3111 4.4220 0.0000 4412.8926 -15531.8714 318.0790 -15513.4615 -15514.7026 314.8823 PRESSURE: 304350 0 0 0 0 0 0 0 0 0 GPRESSURE: 304350 0 0 0 0 0 0 0 0 0 PRESSAVG: 304350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304350 0 0 0 0 0 0 0 0 0 ENERGY: 304350 229.3686 736.9868 297.2140 52.4725 -22764.5140 1544.3811 4.9874 0.0000 4367.2939 -15531.8097 314.7923 -15513.5276 -15514.6563 315.8146 PRESSURE: 304400 0 0 0 0 0 0 0 0 0 GPRESSURE: 304400 0 0 0 0 0 0 0 0 0 PRESSAVG: 304400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304400 0 0 0 0 0 0 0 0 0 ENERGY: 304400 209.3585 683.3728 300.9770 37.1300 -22812.5249 1590.5874 6.5479 0.0000 4449.9879 -15534.5635 320.7528 -15517.0228 -15514.7318 316.5379 PRESSURE: 304450 0 0 0 0 0 0 0 0 0 GPRESSURE: 304450 0 0 0 0 0 0 0 0 0 PRESSAVG: 304450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304450 0 0 0 0 0 0 0 0 0 ENERGY: 304450 248.9882 681.2101 301.7257 37.7812 -22668.6223 1536.2999 5.5414 0.0000 4326.5061 -15530.5696 311.8523 -15511.9722 -15514.3274 313.9261 PRESSURE: 304500 0 0 0 0 0 0 0 0 0 GPRESSURE: 304500 0 0 0 0 0 0 0 0 0 PRESSAVG: 304500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304500 0 0 0 0 0 0 0 0 0 TIMING: 304500 CPU: 43249.1, 0.141778/step Wall: 43297.3, 0.142425/step, 7.73445 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 304500 220.9070 679.1769 288.4135 42.2442 -22630.7821 1512.6309 5.0925 0.0000 4347.1716 -15535.1455 313.3419 -15517.8848 -15514.7257 313.1284 PRESSURE: 304550 0 0 0 0 0 0 0 0 0 GPRESSURE: 304550 0 0 0 0 0 0 0 0 0 PRESSAVG: 304550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304550 0 0 0 0 0 0 0 0 0 ENERGY: 304550 240.4364 738.4827 297.7450 51.4364 -22718.2933 1523.5495 2.0274 0.0000 4333.4930 -15531.1229 312.3559 -15512.5555 -15514.4914 314.7229 PRESSURE: 304600 0 0 0 0 0 0 0 0 0 GPRESSURE: 304600 0 0 0 0 0 0 0 0 0 PRESSAVG: 304600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304600 0 0 0 0 0 0 0 0 0 ENERGY: 304600 259.0690 722.0372 296.0611 34.4040 -22796.3403 1620.7991 4.3875 0.0000 4326.7293 -15532.8530 311.8684 -15514.6338 -15514.7860 315.1013 PRESSURE: 304650 0 0 0 0 0 0 0 0 0 GPRESSURE: 304650 0 0 0 0 0 0 0 0 0 PRESSAVG: 304650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304650 0 0 0 0 0 0 0 0 0 ENERGY: 304650 237.2708 671.2994 301.2555 44.8441 -22685.7626 1539.2364 3.8462 0.0000 4355.0814 -15532.9289 313.9120 -15514.7724 -15514.7317 312.1884 PRESSURE: 304700 0 0 0 0 0 0 0 0 0 GPRESSURE: 304700 0 0 0 0 0 0 0 0 0 PRESSAVG: 304700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304700 0 0 0 0 0 0 0 0 0 ENERGY: 304700 242.9151 710.9557 301.2866 49.7913 -22776.1764 1559.9198 7.0116 0.0000 4371.5641 -15532.7322 315.1001 -15514.7005 -15514.4407 314.0449 PRESSURE: 304750 0 0 0 0 0 0 0 0 0 GPRESSURE: 304750 0 0 0 0 0 0 0 0 0 PRESSAVG: 304750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304750 0 0 0 0 0 0 0 0 0 ENERGY: 304750 230.3069 721.8711 293.0403 46.8892 -22691.9530 1530.2151 6.3139 0.0000 4330.6812 -15532.6353 312.1532 -15514.4256 -15514.7793 312.4647 PRESSURE: 304800 0 0 0 0 0 0 0 0 0 GPRESSURE: 304800 0 0 0 0 0 0 0 0 0 PRESSAVG: 304800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304800 0 0 0 0 0 0 0 0 0 ENERGY: 304800 256.4397 698.6362 296.9787 45.0200 -22811.8185 1558.7173 3.6497 0.0000 4419.3095 -15533.0674 318.5415 -15515.0396 -15514.4324 314.3519 PRESSURE: 304850 0 0 0 0 0 0 0 0 0 GPRESSURE: 304850 0 0 0 0 0 0 0 0 0 PRESSAVG: 304850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304850 0 0 0 0 0 0 0 0 0 ENERGY: 304850 242.7275 681.9234 310.2328 38.9695 -22678.6812 1493.2865 5.7197 0.0000 4373.5038 -15532.3180 315.2399 -15513.7272 -15514.6160 316.3104 PRESSURE: 304900 0 0 0 0 0 0 0 0 0 GPRESSURE: 304900 0 0 0 0 0 0 0 0 0 PRESSAVG: 304900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304900 0 0 0 0 0 0 0 0 0 ENERGY: 304900 256.0845 678.4842 291.9513 40.7940 -22781.3530 1566.0429 6.0695 0.0000 4408.5647 -15533.3620 317.7670 -15515.2698 -15514.3573 318.0044 PRESSURE: 304950 0 0 0 0 0 0 0 0 0 GPRESSURE: 304950 0 0 0 0 0 0 0 0 0 PRESSAVG: 304950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304950 0 0 0 0 0 0 0 0 0 ENERGY: 304950 240.7399 712.8340 294.6039 42.4021 -22598.0599 1443.1990 4.1372 0.0000 4327.9444 -15532.1993 311.9560 -15514.0202 -15514.1969 314.4606 PRESSURE: 305000 0 0 0 0 0 0 0 0 0 GPRESSURE: 305000 0 0 0 0 0 0 0 0 0 PRESSAVG: 305000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305000 0 0 0 0 0 0 0 0 0 TIMING: 305000 CPU: 43320.4, 0.1426/step Wall: 43368.6, 0.142582/step, 7.72321 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 305000 252.0910 719.6568 301.8469 50.5789 -22648.6155 1430.2933 2.6830 0.0000 4359.6451 -15531.8204 314.2410 -15513.0800 -15515.0440 310.9804 PRESSURE: 305050 0 0 0 0 0 0 0 0 0 GPRESSURE: 305050 0 0 0 0 0 0 0 0 0 PRESSAVG: 305050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305050 0 0 0 0 0 0 0 0 0 ENERGY: 305050 233.8030 722.7591 302.3409 41.7799 -22829.2107 1665.4221 3.8415 0.0000 4327.5793 -15531.6848 311.9297 -15513.0059 -15514.1188 315.5918 PRESSURE: 305100 0 0 0 0 0 0 0 0 0 GPRESSURE: 305100 0 0 0 0 0 0 0 0 0 PRESSAVG: 305100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305100 0 0 0 0 0 0 0 0 0 ENERGY: 305100 223.6159 698.1565 303.0952 39.8646 -22800.0969 1622.7074 2.1632 0.0000 4376.7525 -15533.7416 315.4740 -15515.7235 -15514.6917 315.5625 PRESSURE: 305150 0 0 0 0 0 0 0 0 0 GPRESSURE: 305150 0 0 0 0 0 0 0 0 0 PRESSAVG: 305150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305150 0 0 0 0 0 0 0 0 0 ENERGY: 305150 234.2699 728.5878 307.3774 34.8217 -22926.0542 1697.3852 2.5756 0.0000 4389.0532 -15531.9833 316.3607 -15513.2644 -15514.2669 319.0571 PRESSURE: 305200 0 0 0 0 0 0 0 0 0 GPRESSURE: 305200 0 0 0 0 0 0 0 0 0 PRESSAVG: 305200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305200 0 0 0 0 0 0 0 0 0 ENERGY: 305200 228.9954 690.4167 315.0582 46.3723 -22846.7696 1589.5397 3.1672 0.0000 4440.9560 -15532.2640 320.1018 -15513.6990 -15514.7940 316.9528 PRESSURE: 305250 0 0 0 0 0 0 0 0 0 GPRESSURE: 305250 0 0 0 0 0 0 0 0 0 PRESSAVG: 305250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305250 0 0 0 0 0 0 0 0 0 ENERGY: 305250 248.1688 722.7673 314.5416 41.1309 -22827.2616 1662.7133 3.7460 0.0000 4302.4288 -15531.7649 310.1168 -15513.0140 -15514.1270 316.1731 PRESSURE: 305300 0 0 0 0 0 0 0 0 0 GPRESSURE: 305300 0 0 0 0 0 0 0 0 0 PRESSAVG: 305300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305300 0 0 0 0 0 0 0 0 0 ENERGY: 305300 218.1003 727.7079 309.1955 35.7010 -22734.1145 1553.9716 3.1023 0.0000 4354.0581 -15532.2780 313.8382 -15513.8215 -15514.1929 314.9662 PRESSURE: 305350 0 0 0 0 0 0 0 0 0 GPRESSURE: 305350 0 0 0 0 0 0 0 0 0 PRESSAVG: 305350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305350 0 0 0 0 0 0 0 0 0 ENERGY: 305350 216.1981 677.2492 314.4692 45.1844 -22908.9719 1645.5439 7.5353 0.0000 4470.3717 -15532.4200 322.2221 -15513.8295 -15514.6880 317.7191 PRESSURE: 305400 0 0 0 0 0 0 0 0 0 GPRESSURE: 305400 0 0 0 0 0 0 0 0 0 PRESSAVG: 305400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305400 0 0 0 0 0 0 0 0 0 ENERGY: 305400 234.1947 695.5543 309.0710 45.7169 -22828.6980 1597.8674 6.0413 0.0000 4407.3582 -15532.8943 317.6801 -15514.6584 -15514.3439 319.8028 PRESSURE: 305450 0 0 0 0 0 0 0 0 0 GPRESSURE: 305450 0 0 0 0 0 0 0 0 0 PRESSAVG: 305450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305450 0 0 0 0 0 0 0 0 0 ENERGY: 305450 237.9698 687.3562 290.3043 43.2685 -22736.6571 1569.1154 6.5031 0.0000 4369.4944 -15532.6455 314.9509 -15514.1092 -15514.7202 316.0815 PRESSURE: 305500 0 0 0 0 0 0 0 0 0 GPRESSURE: 305500 0 0 0 0 0 0 0 0 0 PRESSAVG: 305500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305500 0 0 0 0 0 0 0 0 0 TIMING: 305500 CPU: 43391.7, 0.142688/step Wall: 43439.9, 0.142678/step, 7.70857 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 305500 226.4504 710.1707 307.3467 41.8037 -22645.4736 1446.1957 5.0093 0.0000 4375.8437 -15532.6535 315.4085 -15514.3104 -15514.4861 312.7149 PRESSURE: 305550 0 0 0 0 0 0 0 0 0 GPRESSURE: 305550 0 0 0 0 0 0 0 0 0 PRESSAVG: 305550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305550 0 0 0 0 0 0 0 0 0 ENERGY: 305550 243.1367 663.0859 295.2526 39.2534 -22758.5638 1511.8209 6.1844 0.0000 4465.2992 -15534.5308 321.8564 -15516.6283 -15515.2228 316.5314 PRESSURE: 305600 0 0 0 0 0 0 0 0 0 GPRESSURE: 305600 0 0 0 0 0 0 0 0 0 PRESSAVG: 305600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305600 0 0 0 0 0 0 0 0 0 ENERGY: 305600 240.9405 689.2782 308.5140 38.9748 -22880.7206 1704.3567 2.6090 0.0000 4363.5554 -15532.4920 314.5228 -15514.0808 -15514.2170 314.7117 PRESSURE: 305650 0 0 0 0 0 0 0 0 0 GPRESSURE: 305650 0 0 0 0 0 0 0 0 0 PRESSAVG: 305650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305650 0 0 0 0 0 0 0 0 0 ENERGY: 305650 234.7909 698.8952 290.5423 45.9054 -22817.1346 1627.6880 5.9775 0.0000 4379.6861 -15533.6491 315.6855 -15515.8292 -15514.5387 313.9410 PRESSURE: 305700 0 0 0 0 0 0 0 0 0 GPRESSURE: 305700 0 0 0 0 0 0 0 0 0 PRESSAVG: 305700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305700 0 0 0 0 0 0 0 0 0 ENERGY: 305700 232.3265 731.8890 294.8507 38.1468 -22698.9331 1541.7901 2.1461 0.0000 4326.3121 -15531.4718 311.8383 -15513.0052 -15514.6318 312.2742 PRESSURE: 305750 0 0 0 0 0 0 0 0 0 GPRESSURE: 305750 0 0 0 0 0 0 0 0 0 PRESSAVG: 305750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305750 0 0 0 0 0 0 0 0 0 ENERGY: 305750 250.6108 702.7841 300.3572 41.9125 -22704.4743 1528.7762 2.6096 0.0000 4345.0652 -15532.3586 313.1900 -15514.3051 -15514.2127 312.7366 PRESSURE: 305800 0 0 0 0 0 0 0 0 0 GPRESSURE: 305800 0 0 0 0 0 0 0 0 0 PRESSAVG: 305800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305800 0 0 0 0 0 0 0 0 0 ENERGY: 305800 223.4651 702.8309 301.8841 39.4959 -22680.5243 1535.0794 3.5057 0.0000 4340.6544 -15533.6089 312.8721 -15515.7942 -15514.3789 316.6947 PRESSURE: 305850 0 0 0 0 0 0 0 0 0 GPRESSURE: 305850 0 0 0 0 0 0 0 0 0 PRESSAVG: 305850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305850 0 0 0 0 0 0 0 0 0 ENERGY: 305850 225.2426 738.7921 295.7501 44.5745 -22784.2342 1600.0451 6.1284 0.0000 4341.4565 -15532.2450 312.9299 -15514.1274 -15514.4968 314.3543 PRESSURE: 305900 0 0 0 0 0 0 0 0 0 GPRESSURE: 305900 0 0 0 0 0 0 0 0 0 PRESSAVG: 305900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305900 0 0 0 0 0 0 0 0 0 ENERGY: 305900 254.0502 698.3561 312.6402 41.7975 -22707.2342 1541.1117 5.1389 0.0000 4323.3688 -15530.7708 311.6262 -15512.0937 -15514.5871 314.3335 PRESSURE: 305950 0 0 0 0 0 0 0 0 0 GPRESSURE: 305950 0 0 0 0 0 0 0 0 0 PRESSAVG: 305950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305950 0 0 0 0 0 0 0 0 0 ENERGY: 305950 223.4243 675.4667 311.1427 36.8618 -22708.9679 1552.2936 4.4027 0.0000 4372.6979 -15532.6782 315.1818 -15515.1167 -15514.1552 314.3322 PRESSURE: 306000 0 0 0 0 0 0 0 0 0 GPRESSURE: 306000 0 0 0 0 0 0 0 0 0 PRESSAVG: 306000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306000 0 0 0 0 0 0 0 0 0 TIMING: 306000 CPU: 43462.6, 0.141804/step Wall: 43510.8, 0.141784/step, 7.64056 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 306000 230.1001 694.8610 286.4864 41.1724 -22862.0741 1681.1818 1.9953 0.0000 4393.5456 -15532.7316 316.6845 -15515.0198 -15514.8738 314.2518 PRESSURE: 306050 0 0 0 0 0 0 0 0 0 GPRESSURE: 306050 0 0 0 0 0 0 0 0 0 PRESSAVG: 306050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306050 0 0 0 0 0 0 0 0 0 ENERGY: 306050 234.8374 697.0539 298.1895 45.9072 -22820.1735 1592.2084 4.2259 0.0000 4416.2268 -15531.5245 318.3193 -15513.5958 -15514.1637 316.6076 PRESSURE: 306100 0 0 0 0 0 0 0 0 0 GPRESSURE: 306100 0 0 0 0 0 0 0 0 0 PRESSAVG: 306100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306100 0 0 0 0 0 0 0 0 0 ENERGY: 306100 237.8938 659.9610 295.4849 47.0283 -22754.4141 1595.3014 4.2079 0.0000 4381.8093 -15532.7275 315.8385 -15515.1387 -15514.5105 315.4357 PRESSURE: 306150 0 0 0 0 0 0 0 0 0 GPRESSURE: 306150 0 0 0 0 0 0 0 0 0 PRESSAVG: 306150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306150 0 0 0 0 0 0 0 0 0 ENERGY: 306150 229.7930 701.4671 298.2970 38.9498 -22762.9351 1627.5907 3.8638 0.0000 4329.5176 -15533.4560 312.0694 -15515.9401 -15514.5355 315.1871 PRESSURE: 306200 0 0 0 0 0 0 0 0 0 GPRESSURE: 306200 0 0 0 0 0 0 0 0 0 PRESSAVG: 306200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306200 0 0 0 0 0 0 0 0 0 ENERGY: 306200 223.0460 715.9604 292.1147 41.0517 -22802.7339 1619.1414 3.7343 0.0000 4374.6251 -15533.0603 315.3207 -15515.2855 -15514.6317 314.8233 PRESSURE: 306250 0 0 0 0 0 0 0 0 0 GPRESSURE: 306250 0 0 0 0 0 0 0 0 0 PRESSAVG: 306250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306250 0 0 0 0 0 0 0 0 0 ENERGY: 306250 242.2048 700.1879 293.8228 42.2848 -22720.7672 1578.4860 2.3997 0.0000 4330.4107 -15530.9704 312.1338 -15512.6828 -15514.2639 313.6856 PRESSURE: 306300 0 0 0 0 0 0 0 0 0 GPRESSURE: 306300 0 0 0 0 0 0 0 0 0 PRESSAVG: 306300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306300 0 0 0 0 0 0 0 0 0 ENERGY: 306300 211.6548 700.6857 297.0838 45.9107 -22800.9662 1637.7447 2.1986 0.0000 4373.0253 -15532.6627 315.2054 -15514.6647 -15514.5499 316.1817 PRESSURE: 306350 0 0 0 0 0 0 0 0 0 GPRESSURE: 306350 0 0 0 0 0 0 0 0 0 PRESSAVG: 306350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306350 0 0 0 0 0 0 0 0 0 ENERGY: 306350 230.6709 695.3703 301.0953 40.9059 -22816.3005 1642.5411 3.8399 0.0000 4369.4481 -15532.4289 314.9476 -15514.2033 -15514.5469 316.2451 PRESSURE: 306400 0 0 0 0 0 0 0 0 0 GPRESSURE: 306400 0 0 0 0 0 0 0 0 0 PRESSAVG: 306400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306400 0 0 0 0 0 0 0 0 0 ENERGY: 306400 229.5840 689.7987 301.0199 40.0031 -22753.0721 1560.2129 4.6508 0.0000 4394.2211 -15533.5817 316.7332 -15515.9353 -15514.3444 314.8752 PRESSURE: 306450 0 0 0 0 0 0 0 0 0 GPRESSURE: 306450 0 0 0 0 0 0 0 0 0 PRESSAVG: 306450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306450 0 0 0 0 0 0 0 0 0 ENERGY: 306450 226.6613 676.8932 303.5790 38.5784 -22707.9707 1562.5454 2.8266 0.0000 4364.4737 -15532.4131 314.5890 -15514.4317 -15514.8816 313.3632 PRESSURE: 306500 0 0 0 0 0 0 0 0 0 GPRESSURE: 306500 0 0 0 0 0 0 0 0 0 PRESSAVG: 306500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306500 0 0 0 0 0 0 0 0 0 TIMING: 306500 CPU: 43533.8, 0.142398/step Wall: 43582.3, 0.143063/step, 7.68961 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 306500 238.1478 668.1138 305.4662 40.6789 -22800.8185 1602.0097 4.0342 0.0000 4409.9311 -15532.4367 317.8655 -15514.3742 -15514.4224 316.8808 PRESSURE: 306550 0 0 0 0 0 0 0 0 0 GPRESSURE: 306550 0 0 0 0 0 0 0 0 0 PRESSAVG: 306550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306550 0 0 0 0 0 0 0 0 0 ENERGY: 306550 244.1516 651.6427 304.6481 45.2788 -22777.2300 1605.8624 5.5770 0.0000 4386.1475 -15533.9219 316.1512 -15516.4680 -15514.8403 316.3927 PRESSURE: 306600 0 0 0 0 0 0 0 0 0 GPRESSURE: 306600 0 0 0 0 0 0 0 0 0 PRESSAVG: 306600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306600 0 0 0 0 0 0 0 0 0 ENERGY: 306600 236.6287 706.8160 292.0484 42.1215 -22761.9557 1532.7058 4.2763 0.0000 4414.2621 -15533.0969 318.1777 -15515.2584 -15514.5111 313.9020 PRESSURE: 306650 0 0 0 0 0 0 0 0 0 GPRESSURE: 306650 0 0 0 0 0 0 0 0 0 PRESSAVG: 306650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306650 0 0 0 0 0 0 0 0 0 ENERGY: 306650 234.8009 703.2660 311.7412 37.5679 -22711.3778 1597.6246 4.0582 0.0000 4290.3092 -15532.0099 309.2433 -15514.0812 -15514.2894 314.3956 PRESSURE: 306700 0 0 0 0 0 0 0 0 0 GPRESSURE: 306700 0 0 0 0 0 0 0 0 0 PRESSAVG: 306700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306700 0 0 0 0 0 0 0 0 0 ENERGY: 306700 225.3574 697.2664 294.9627 45.5262 -22704.9916 1575.4293 2.8002 0.0000 4330.8728 -15532.7766 312.1671 -15515.2706 -15514.4594 311.6285 PRESSURE: 306750 0 0 0 0 0 0 0 0 0 GPRESSURE: 306750 0 0 0 0 0 0 0 0 0 PRESSAVG: 306750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306750 0 0 0 0 0 0 0 0 0 ENERGY: 306750 231.0868 679.7700 312.1708 38.3296 -22755.0842 1647.6043 3.1095 0.0000 4310.9528 -15532.0603 310.7312 -15514.2935 -15514.2400 312.5204 PRESSURE: 306800 0 0 0 0 0 0 0 0 0 GPRESSURE: 306800 0 0 0 0 0 0 0 0 0 PRESSAVG: 306800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306800 0 0 0 0 0 0 0 0 0 ENERGY: 306800 211.5371 659.6663 308.0875 40.0366 -22628.0713 1521.1951 6.0533 0.0000 4347.4308 -15534.0647 313.3606 -15516.8175 -15514.9567 311.1581 PRESSURE: 306850 0 0 0 0 0 0 0 0 0 GPRESSURE: 306850 0 0 0 0 0 0 0 0 0 PRESSAVG: 306850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306850 0 0 0 0 0 0 0 0 0 ENERGY: 306850 217.5291 730.8736 288.9936 36.4378 -22696.3286 1539.4765 3.2516 0.0000 4347.7808 -15531.9857 313.3858 -15514.0491 -15514.2921 313.4643 PRESSURE: 306900 0 0 0 0 0 0 0 0 0 GPRESSURE: 306900 0 0 0 0 0 0 0 0 0 PRESSAVG: 306900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306900 0 0 0 0 0 0 0 0 0 ENERGY: 306900 220.7643 709.7096 307.1088 34.0912 -22693.8421 1526.2110 4.2784 0.0000 4358.8937 -15532.7852 314.1868 -15514.9133 -15514.7902 313.2117 PRESSURE: 306950 0 0 0 0 0 0 0 0 0 GPRESSURE: 306950 0 0 0 0 0 0 0 0 0 PRESSAVG: 306950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306950 0 0 0 0 0 0 0 0 0 ENERGY: 306950 230.9530 686.0080 303.3059 43.5808 -22765.8587 1588.6719 6.5096 0.0000 4374.7874 -15532.0420 315.3324 -15514.1293 -15513.9374 314.3310 PRESSURE: 307000 0 0 0 0 0 0 0 0 0 GPRESSURE: 307000 0 0 0 0 0 0 0 0 0 PRESSAVG: 307000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307000 0 0 0 0 0 0 0 0 0 TIMING: 307000 CPU: 43604.6, 0.141508/step Wall: 43653.1, 0.141493/step, 7.58562 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 307000 219.3872 687.3658 298.8455 47.8634 -22707.2626 1545.9066 4.6013 0.0000 4370.0952 -15533.1976 314.9942 -15515.7500 -15514.4177 313.5955 PRESSURE: 307050 0 0 0 0 0 0 0 0 0 GPRESSURE: 307050 0 0 0 0 0 0 0 0 0 PRESSAVG: 307050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307050 0 0 0 0 0 0 0 0 0 ENERGY: 307050 242.8222 705.0273 313.6391 43.1659 -22793.5455 1611.2709 3.8461 0.0000 4341.1806 -15532.5934 312.9100 -15514.7642 -15514.6432 311.0217 PRESSURE: 307100 0 0 0 0 0 0 0 0 0 GPRESSURE: 307100 0 0 0 0 0 0 0 0 0 PRESSAVG: 307100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307100 0 0 0 0 0 0 0 0 0 ENERGY: 307100 232.0353 730.6025 298.8371 47.9162 -22788.5536 1591.1598 6.3245 0.0000 4350.7862 -15530.8920 313.6024 -15512.6387 -15514.2440 313.4904 PRESSURE: 307150 0 0 0 0 0 0 0 0 0 GPRESSURE: 307150 0 0 0 0 0 0 0 0 0 PRESSAVG: 307150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307150 0 0 0 0 0 0 0 0 0 ENERGY: 307150 247.3442 661.1210 299.8680 43.2831 -22740.2615 1618.3985 2.1756 0.0000 4335.5069 -15532.5642 312.5011 -15514.5838 -15514.3391 315.9741 PRESSURE: 307200 0 0 0 0 0 0 0 0 0 GPRESSURE: 307200 0 0 0 0 0 0 0 0 0 PRESSAVG: 307200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307200 0 0 0 0 0 0 0 0 0 ENERGY: 307200 241.1205 687.2127 317.7222 44.2656 -22965.9884 1720.6327 3.1455 0.0000 4418.3847 -15533.5044 318.4749 -15515.8024 -15514.5474 315.1637 PRESSURE: 307250 0 0 0 0 0 0 0 0 0 GPRESSURE: 307250 0 0 0 0 0 0 0 0 0 PRESSAVG: 307250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307250 0 0 0 0 0 0 0 0 0 ENERGY: 307250 223.4734 707.9787 325.1054 42.6391 -22926.3313 1686.0128 2.3651 0.0000 4405.7469 -15533.0099 317.5639 -15515.1935 -15514.3577 318.8606 PRESSURE: 307300 0 0 0 0 0 0 0 0 0 GPRESSURE: 307300 0 0 0 0 0 0 0 0 0 PRESSAVG: 307300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307300 0 0 0 0 0 0 0 0 0 ENERGY: 307300 249.5486 695.5436 287.6386 42.4340 -22705.6308 1563.7145 2.6167 0.0000 4331.9470 -15532.1878 312.2445 -15514.0211 -15514.5972 315.3755 PRESSURE: 307350 0 0 0 0 0 0 0 0 0 GPRESSURE: 307350 0 0 0 0 0 0 0 0 0 PRESSAVG: 307350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307350 0 0 0 0 0 0 0 0 0 ENERGY: 307350 222.6069 736.6353 298.9787 41.6019 -22820.7799 1617.4286 3.2777 0.0000 4367.8993 -15532.3513 314.8359 -15514.1088 -15514.5420 314.6298 PRESSURE: 307400 0 0 0 0 0 0 0 0 0 GPRESSURE: 307400 0 0 0 0 0 0 0 0 0 PRESSAVG: 307400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307400 0 0 0 0 0 0 0 0 0 ENERGY: 307400 227.4700 721.5443 295.5244 33.4100 -22672.3339 1562.3931 3.0142 0.0000 4296.6482 -15532.3297 309.7002 -15514.1099 -15513.9395 312.8199 PRESSURE: 307450 0 0 0 0 0 0 0 0 0 GPRESSURE: 307450 0 0 0 0 0 0 0 0 0 PRESSAVG: 307450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307450 0 0 0 0 0 0 0 0 0 ENERGY: 307450 213.7278 707.2562 306.0100 42.5020 -22722.1666 1570.4076 2.2992 0.0000 4347.5638 -15532.4001 313.3701 -15514.2663 -15514.3842 312.0290 PRESSURE: 307500 0 0 0 0 0 0 0 0 0 GPRESSURE: 307500 0 0 0 0 0 0 0 0 0 PRESSAVG: 307500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307500 0 0 0 0 0 0 0 0 0 TIMING: 307500 CPU: 43675.4, 0.141678/step Wall: 43723.9, 0.141665/step, 7.57516 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 307500 208.7226 737.9218 300.6909 41.2094 -22685.5473 1513.4604 5.0265 0.0000 4346.6005 -15531.9152 313.3007 -15513.7704 -15514.1423 314.2065 PRESSURE: 307550 0 0 0 0 0 0 0 0 0 GPRESSURE: 307550 0 0 0 0 0 0 0 0 0 PRESSAVG: 307550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307550 0 0 0 0 0 0 0 0 0 ENERGY: 307550 234.2187 704.1421 309.5971 41.0500 -22719.6566 1557.4011 8.6465 0.0000 4333.6589 -15530.9422 312.3679 -15512.3369 -15514.5926 312.1361 PRESSURE: 307600 0 0 0 0 0 0 0 0 0 GPRESSURE: 307600 0 0 0 0 0 0 0 0 0 PRESSAVG: 307600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307600 0 0 0 0 0 0 0 0 0 ENERGY: 307600 245.5595 707.1838 293.1257 35.0921 -22780.0030 1590.1691 6.0301 0.0000 4369.8196 -15533.0231 314.9743 -15514.8077 -15514.6468 314.4611 PRESSURE: 307650 0 0 0 0 0 0 0 0 0 GPRESSURE: 307650 0 0 0 0 0 0 0 0 0 PRESSAVG: 307650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307650 0 0 0 0 0 0 0 0 0 ENERGY: 307650 258.7882 699.7456 292.0207 38.7285 -22778.8538 1597.0730 5.6417 0.0000 4354.0375 -15532.8187 313.8368 -15514.4008 -15514.5453 314.2203 PRESSURE: 307700 0 0 0 0 0 0 0 0 0 GPRESSURE: 307700 0 0 0 0 0 0 0 0 0 PRESSAVG: 307700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307700 0 0 0 0 0 0 0 0 0 ENERGY: 307700 240.6082 685.6361 310.6625 43.0896 -22912.9103 1686.4280 5.4385 0.0000 4407.8630 -15533.1843 317.7165 -15514.8941 -15514.5755 316.8178 PRESSURE: 307750 0 0 0 0 0 0 0 0 0 GPRESSURE: 307750 0 0 0 0 0 0 0 0 0 PRESSAVG: 307750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307750 0 0 0 0 0 0 0 0 0 ENERGY: 307750 221.1778 691.3289 301.4241 33.8710 -22774.7707 1568.6605 3.2608 0.0000 4422.0249 -15533.0226 318.7373 -15515.0258 -15514.3084 315.7792 PRESSURE: 307800 0 0 0 0 0 0 0 0 0 GPRESSURE: 307800 0 0 0 0 0 0 0 0 0 PRESSAVG: 307800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307800 0 0 0 0 0 0 0 0 0 ENERGY: 307800 238.0879 723.6591 293.8502 42.0037 -22801.8085 1566.7327 6.2504 0.0000 4398.6301 -15532.5944 317.0510 -15514.4562 -15514.7033 315.3800 PRESSURE: 307850 0 0 0 0 0 0 0 0 0 GPRESSURE: 307850 0 0 0 0 0 0 0 0 0 PRESSAVG: 307850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307850 0 0 0 0 0 0 0 0 0 ENERGY: 307850 227.5974 702.4438 310.4283 35.4495 -22838.2424 1640.6692 7.8208 0.0000 4381.4515 -15532.3818 315.8127 -15514.1941 -15514.2971 315.7537 PRESSURE: 307900 0 0 0 0 0 0 0 0 0 GPRESSURE: 307900 0 0 0 0 0 0 0 0 0 PRESSAVG: 307900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307900 0 0 0 0 0 0 0 0 0 ENERGY: 307900 230.1314 714.2462 302.1506 46.9098 -22797.5776 1630.4461 4.7514 0.0000 4337.3473 -15531.5947 312.6337 -15513.1468 -15514.0242 314.7601 PRESSURE: 307950 0 0 0 0 0 0 0 0 0 GPRESSURE: 307950 0 0 0 0 0 0 0 0 0 PRESSAVG: 307950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307950 0 0 0 0 0 0 0 0 0 ENERGY: 307950 250.6987 694.8937 309.2080 38.9331 -22788.3252 1588.5070 5.8874 0.0000 4369.2341 -15530.9633 314.9321 -15512.0877 -15514.2969 314.7646 PRESSURE: 308000 0 0 0 0 0 0 0 0 0 GPRESSURE: 308000 0 0 0 0 0 0 0 0 0 PRESSAVG: 308000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308000 0 0 0 0 0 0 0 0 0 TIMING: 308000 CPU: 43746.3, 0.14186/step Wall: 43794.8, 0.141842/step, 7.56491 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 308000 214.8369 684.3707 318.3562 37.7170 -22776.7758 1569.8455 3.4240 0.0000 4414.5663 -15533.6592 318.1996 -15515.8060 -15514.3701 315.6884 PRESSURE: 308050 0 0 0 0 0 0 0 0 0 GPRESSURE: 308050 0 0 0 0 0 0 0 0 0 PRESSAVG: 308050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308050 0 0 0 0 0 0 0 0 0 ENERGY: 308050 228.8847 696.1262 308.4420 33.5169 -22809.1640 1554.0805 8.9447 0.0000 4445.0647 -15534.1043 320.3980 -15516.4320 -15514.5042 314.1232 PRESSURE: 308100 0 0 0 0 0 0 0 0 0 GPRESSURE: 308100 0 0 0 0 0 0 0 0 0 PRESSAVG: 308100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308100 0 0 0 0 0 0 0 0 0 ENERGY: 308100 229.8161 717.7537 295.1736 38.1109 -22802.6344 1609.2931 3.2775 0.0000 4375.8338 -15533.3757 315.4078 -15515.5034 -15514.4491 315.7737 PRESSURE: 308150 0 0 0 0 0 0 0 0 0 GPRESSURE: 308150 0 0 0 0 0 0 0 0 0 PRESSAVG: 308150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308150 0 0 0 0 0 0 0 0 0 ENERGY: 308150 224.0179 716.2894 310.8005 52.3183 -22800.7687 1575.9956 4.6685 0.0000 4384.9403 -15531.7382 316.0642 -15513.1335 -15514.7153 313.3260 PRESSURE: 308200 0 0 0 0 0 0 0 0 0 GPRESSURE: 308200 0 0 0 0 0 0 0 0 0 PRESSAVG: 308200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308200 0 0 0 0 0 0 0 0 0 ENERGY: 308200 227.6434 665.3368 303.2477 41.5799 -22781.1265 1632.2692 1.7528 0.0000 4375.7951 -15533.5016 315.4050 -15515.7615 -15514.5440 314.2833 PRESSURE: 308250 0 0 0 0 0 0 0 0 0 GPRESSURE: 308250 0 0 0 0 0 0 0 0 0 PRESSAVG: 308250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308250 0 0 0 0 0 0 0 0 0 ENERGY: 308250 228.9044 701.2747 302.7986 40.1966 -22728.8689 1592.7490 5.3037 0.0000 4325.2448 -15532.3971 311.7614 -15514.1614 -15514.5697 312.3691 PRESSURE: 308300 0 0 0 0 0 0 0 0 0 GPRESSURE: 308300 0 0 0 0 0 0 0 0 0 PRESSAVG: 308300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308300 0 0 0 0 0 0 0 0 0 ENERGY: 308300 248.0932 738.5677 298.2723 45.1473 -22948.1335 1687.0530 4.2689 0.0000 4394.6670 -15532.0641 316.7653 -15513.3456 -15514.4544 317.1320 PRESSURE: 308350 0 0 0 0 0 0 0 0 0 GPRESSURE: 308350 0 0 0 0 0 0 0 0 0 PRESSAVG: 308350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308350 0 0 0 0 0 0 0 0 0 ENERGY: 308350 234.9854 696.4263 287.8362 41.8404 -22676.5902 1527.9402 1.0362 0.0000 4353.1548 -15533.3707 313.7731 -15515.0886 -15514.5115 314.6974 PRESSURE: 308400 0 0 0 0 0 0 0 0 0 GPRESSURE: 308400 0 0 0 0 0 0 0 0 0 PRESSAVG: 308400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308400 0 0 0 0 0 0 0 0 0 ENERGY: 308400 232.8821 708.6404 293.4963 35.9418 -22710.2667 1516.8772 2.3747 0.0000 4387.7276 -15532.3264 316.2651 -15513.6558 -15514.7725 312.5787 PRESSURE: 308450 0 0 0 0 0 0 0 0 0 GPRESSURE: 308450 0 0 0 0 0 0 0 0 0 PRESSAVG: 308450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308450 0 0 0 0 0 0 0 0 0 ENERGY: 308450 224.5917 742.1441 303.6004 34.3040 -22780.4132 1600.2716 2.8452 0.0000 4338.1685 -15534.4875 312.6929 -15516.8166 -15514.3293 314.4819 PRESSURE: 308500 0 0 0 0 0 0 0 0 0 GPRESSURE: 308500 0 0 0 0 0 0 0 0 0 PRESSAVG: 308500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308500 0 0 0 0 0 0 0 0 0 TIMING: 308500 CPU: 43817.5, 0.142328/step Wall: 43866.3, 0.142981/step, 7.60578 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 308500 249.1686 706.4159 301.4889 43.9519 -22707.9851 1573.8900 3.7885 0.0000 4296.8285 -15532.4528 309.7132 -15513.8843 -15514.4406 312.7874 PRESSURE: 308550 0 0 0 0 0 0 0 0 0 GPRESSURE: 308550 0 0 0 0 0 0 0 0 0 PRESSAVG: 308550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308550 0 0 0 0 0 0 0 0 0 ENERGY: 308550 217.2802 732.5509 309.0918 39.4332 -22785.6213 1556.5785 1.8949 0.0000 4395.2487 -15533.5432 316.8072 -15515.3754 -15514.8633 313.2357 PRESSURE: 308600 0 0 0 0 0 0 0 0 0 GPRESSURE: 308600 0 0 0 0 0 0 0 0 0 PRESSAVG: 308600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308600 0 0 0 0 0 0 0 0 0 ENERGY: 308600 220.3054 723.5205 297.1000 38.8556 -22867.0417 1650.9755 6.4614 0.0000 4396.6743 -15533.1490 316.9100 -15514.8435 -15514.6854 315.5818 PRESSURE: 308650 0 0 0 0 0 0 0 0 0 GPRESSURE: 308650 0 0 0 0 0 0 0 0 0 PRESSAVG: 308650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308650 0 0 0 0 0 0 0 0 0 ENERGY: 308650 227.1433 711.0718 310.4206 42.8281 -22701.8293 1623.7556 1.9054 0.0000 4253.3775 -15531.3270 306.5812 -15512.7976 -15513.8667 313.4415 PRESSURE: 308700 0 0 0 0 0 0 0 0 0 GPRESSURE: 308700 0 0 0 0 0 0 0 0 0 PRESSAVG: 308700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308700 0 0 0 0 0 0 0 0 0 ENERGY: 308700 245.5113 702.0704 290.5237 43.7633 -22646.7578 1509.0216 3.8546 0.0000 4320.8141 -15531.1987 311.4420 -15512.5110 -15514.3333 313.3485 PRESSURE: 308750 0 0 0 0 0 0 0 0 0 GPRESSURE: 308750 0 0 0 0 0 0 0 0 0 PRESSAVG: 308750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308750 0 0 0 0 0 0 0 0 0 ENERGY: 308750 230.9342 692.1048 309.2588 45.8709 -22829.8226 1631.8335 9.3979 0.0000 4375.2901 -15535.1324 315.3686 -15517.7116 -15514.6855 312.5041 PRESSURE: 308800 0 0 0 0 0 0 0 0 0 GPRESSURE: 308800 0 0 0 0 0 0 0 0 0 PRESSAVG: 308800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308800 0 0 0 0 0 0 0 0 0 ENERGY: 308800 246.3768 700.2722 317.3108 42.0777 -22791.0890 1596.5423 3.8485 0.0000 4351.9726 -15532.6881 313.6879 -15514.3736 -15514.7095 312.2860 PRESSURE: 308850 0 0 0 0 0 0 0 0 0 GPRESSURE: 308850 0 0 0 0 0 0 0 0 0 PRESSAVG: 308850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308850 0 0 0 0 0 0 0 0 0 ENERGY: 308850 246.5239 726.3002 309.4021 38.0485 -22839.9751 1583.9557 3.4509 0.0000 4399.5865 -15532.7073 317.1199 -15514.4795 -15514.4960 313.0967 PRESSURE: 308900 0 0 0 0 0 0 0 0 0 GPRESSURE: 308900 0 0 0 0 0 0 0 0 0 PRESSAVG: 308900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308900 0 0 0 0 0 0 0 0 0 ENERGY: 308900 228.4987 754.6290 312.9167 50.5678 -22943.6151 1703.9137 4.2277 0.0000 4357.3138 -15531.5476 314.0729 -15513.0709 -15514.0190 315.5946 PRESSURE: 308950 0 0 0 0 0 0 0 0 0 GPRESSURE: 308950 0 0 0 0 0 0 0 0 0 PRESSAVG: 308950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308950 0 0 0 0 0 0 0 0 0 ENERGY: 308950 254.3834 678.2896 325.5870 43.8944 -22720.1088 1491.5808 2.3118 0.0000 4391.0201 -15533.0417 316.5024 -15514.8673 -15514.6821 315.7813 PRESSURE: 309000 0 0 0 0 0 0 0 0 0 GPRESSURE: 309000 0 0 0 0 0 0 0 0 0 PRESSAVG: 309000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309000 0 0 0 0 0 0 0 0 0 TIMING: 309000 CPU: 43888.2, 0.141518/step Wall: 43937.1, 0.141498/step, 7.50726 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 309000 221.9246 736.4641 294.9583 36.4877 -22818.6485 1630.8327 4.6935 0.0000 4360.1026 -15533.1849 314.2739 -15514.9073 -15514.7214 314.9711 PRESSURE: 309050 0 0 0 0 0 0 0 0 0 GPRESSURE: 309050 0 0 0 0 0 0 0 0 0 PRESSAVG: 309050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309050 0 0 0 0 0 0 0 0 0 ENERGY: 309050 220.8736 735.4585 303.6543 41.8102 -22762.8951 1563.2452 4.5642 0.0000 4361.3923 -15531.8967 314.3669 -15513.1429 -15514.4696 313.9622 PRESSURE: 309100 0 0 0 0 0 0 0 0 0 GPRESSURE: 309100 0 0 0 0 0 0 0 0 0 PRESSAVG: 309100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309100 0 0 0 0 0 0 0 0 0 ENERGY: 309100 231.4504 717.2118 312.7090 45.5150 -22843.3422 1606.9440 3.6118 0.0000 4393.6748 -15532.2254 316.6938 -15513.4535 -15514.7411 315.8945 PRESSURE: 309150 0 0 0 0 0 0 0 0 0 GPRESSURE: 309150 0 0 0 0 0 0 0 0 0 PRESSAVG: 309150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309150 0 0 0 0 0 0 0 0 0 ENERGY: 309150 241.1217 709.8029 296.9933 45.6927 -22821.2579 1591.9470 6.4990 0.0000 4396.2332 -15532.9680 316.8782 -15514.4353 -15514.6050 315.7348 PRESSURE: 309200 0 0 0 0 0 0 0 0 0 GPRESSURE: 309200 0 0 0 0 0 0 0 0 0 PRESSAVG: 309200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309200 0 0 0 0 0 0 0 0 0 ENERGY: 309200 226.4544 739.8843 312.8208 47.1326 -22917.5228 1683.2434 5.4232 0.0000 4369.5471 -15533.0169 314.9547 -15514.3262 -15514.6324 317.5158 PRESSURE: 309250 0 0 0 0 0 0 0 0 0 GPRESSURE: 309250 0 0 0 0 0 0 0 0 0 PRESSAVG: 309250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309250 0 0 0 0 0 0 0 0 0 ENERGY: 309250 231.9482 720.8353 298.4738 44.5681 -22828.7881 1567.7963 2.6419 0.0000 4428.9876 -15533.5370 319.2391 -15515.1775 -15514.5104 315.5309 PRESSURE: 309300 0 0 0 0 0 0 0 0 0 GPRESSURE: 309300 0 0 0 0 0 0 0 0 0 PRESSAVG: 309300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309300 0 0 0 0 0 0 0 0 0 ENERGY: 309300 246.5767 720.0743 297.4112 44.6945 -22861.2875 1672.1019 5.1619 0.0000 4345.0985 -15530.1685 313.1924 -15510.7607 -15514.2974 315.8712 PRESSURE: 309350 0 0 0 0 0 0 0 0 0 GPRESSURE: 309350 0 0 0 0 0 0 0 0 0 PRESSAVG: 309350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309350 0 0 0 0 0 0 0 0 0 ENERGY: 309350 229.9571 698.7127 290.7796 45.0193 -22850.5809 1609.7093 5.5454 0.0000 4436.5978 -15534.2596 319.7877 -15516.0643 -15514.6866 316.3592 PRESSURE: 309400 0 0 0 0 0 0 0 0 0 GPRESSURE: 309400 0 0 0 0 0 0 0 0 0 PRESSAVG: 309400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309400 0 0 0 0 0 0 0 0 0 ENERGY: 309400 261.8667 701.7307 294.8445 37.9967 -22709.4674 1543.5500 10.4965 0.0000 4327.3209 -15531.6614 311.9110 -15512.7531 -15514.4401 316.1648 PRESSURE: 309450 0 0 0 0 0 0 0 0 0 GPRESSURE: 309450 0 0 0 0 0 0 0 0 0 PRESSAVG: 309450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309450 0 0 0 0 0 0 0 0 0 ENERGY: 309450 224.7576 722.7986 298.8142 42.6357 -22936.9708 1679.5127 1.3365 0.0000 4435.1192 -15531.9962 319.6811 -15513.3438 -15514.4653 317.8360 PRESSURE: 309500 0 0 0 0 0 0 0 0 0 GPRESSURE: 309500 0 0 0 0 0 0 0 0 0 PRESSAVG: 309500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309500 0 0 0 0 0 0 0 0 0 TIMING: 309500 CPU: 43959.4, 0.142362/step Wall: 44008.2, 0.142344/step, 7.53237 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 309500 240.0931 715.5379 302.3743 40.0727 -22767.7778 1583.8340 5.0118 0.0000 4346.7640 -15534.0901 313.3125 -15516.2647 -15514.3388 314.7762 PRESSURE: 309550 0 0 0 0 0 0 0 0 0 GPRESSURE: 309550 0 0 0 0 0 0 0 0 0 PRESSAVG: 309550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309550 0 0 0 0 0 0 0 0 0 ENERGY: 309550 249.6215 725.4614 301.9338 42.1780 -22699.4187 1538.4902 8.3636 0.0000 4302.0215 -15531.3486 310.0875 -15512.5292 -15514.2973 314.4505 PRESSURE: 309600 0 0 0 0 0 0 0 0 0 GPRESSURE: 309600 0 0 0 0 0 0 0 0 0 PRESSAVG: 309600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309600 0 0 0 0 0 0 0 0 0 ENERGY: 309600 249.8084 710.3656 311.9713 36.9687 -22723.1695 1549.9289 4.2539 0.0000 4326.3682 -15533.5045 311.8424 -15515.3370 -15514.5227 313.2366 PRESSURE: 309650 0 0 0 0 0 0 0 0 0 GPRESSURE: 309650 0 0 0 0 0 0 0 0 0 PRESSAVG: 309650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309650 0 0 0 0 0 0 0 0 0 ENERGY: 309650 229.2925 733.5984 308.2081 38.7193 -22873.1715 1606.3961 3.0606 0.0000 4421.3425 -15532.5540 318.6881 -15514.0115 -15514.7180 314.7982 PRESSURE: 309700 0 0 0 0 0 0 0 0 0 GPRESSURE: 309700 0 0 0 0 0 0 0 0 0 PRESSAVG: 309700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309700 0 0 0 0 0 0 0 0 0 ENERGY: 309700 262.3709 699.3480 314.2734 39.5703 -22872.4010 1609.4722 1.1898 0.0000 4413.4212 -15532.7552 318.1171 -15514.2934 -15514.3328 316.6650 PRESSURE: 309750 0 0 0 0 0 0 0 0 0 GPRESSURE: 309750 0 0 0 0 0 0 0 0 0 PRESSAVG: 309750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309750 0 0 0 0 0 0 0 0 0 ENERGY: 309750 252.5200 723.2907 295.6849 39.4149 -22846.8946 1641.3877 3.2788 0.0000 4357.9087 -15533.4090 314.1158 -15515.0848 -15514.4056 316.1491 PRESSURE: 309800 0 0 0 0 0 0 0 0 0 GPRESSURE: 309800 0 0 0 0 0 0 0 0 0 PRESSAVG: 309800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309800 0 0 0 0 0 0 0 0 0 ENERGY: 309800 244.1314 749.2472 314.2762 51.6551 -22858.0112 1622.2208 2.6557 0.0000 4341.8278 -15531.9970 312.9567 -15513.1314 -15514.3188 314.3261 PRESSURE: 309850 0 0 0 0 0 0 0 0 0 GPRESSURE: 309850 0 0 0 0 0 0 0 0 0 PRESSAVG: 309850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309850 0 0 0 0 0 0 0 0 0 ENERGY: 309850 226.7064 732.3135 309.2858 41.9249 -22833.1569 1633.5069 3.7680 0.0000 4351.5679 -15534.0834 313.6588 -15515.7071 -15514.5410 314.4985 PRESSURE: 309900 0 0 0 0 0 0 0 0 0 GPRESSURE: 309900 0 0 0 0 0 0 0 0 0 PRESSAVG: 309900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309900 0 0 0 0 0 0 0 0 0 ENERGY: 309900 253.8292 692.0225 303.7213 48.1838 -22746.3988 1526.4684 5.1551 0.0000 4383.8998 -15533.1187 315.9892 -15514.7349 -15513.9392 315.4196 PRESSURE: 309950 0 0 0 0 0 0 0 0 0 GPRESSURE: 309950 0 0 0 0 0 0 0 0 0 PRESSAVG: 309950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309950 0 0 0 0 0 0 0 0 0 ENERGY: 309950 238.7982 726.2175 302.7078 44.4462 -22804.4572 1531.6265 2.0623 0.0000 4425.3826 -15533.2160 318.9793 -15514.5356 -15514.6944 315.6568 PRESSURE: 310000 0 0 0 0 0 0 0 0 0 GPRESSURE: 310000 0 0 0 0 0 0 0 0 0 PRESSAVG: 310000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310000 0 0 0 0 0 0 0 0 0 TIMING: 310000 CPU: 44030.1, 0.141415/step Wall: 44078.9, 0.141393/step, 7.4624 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 310000 242.5574 735.4488 292.7649 48.9367 -22909.4915 1680.5256 5.0573 0.0000 4371.9709 -15532.2299 315.1294 -15513.1299 -15514.8918 314.0318 PRESSURE: 310050 0 0 0 0 0 0 0 0 0 GPRESSURE: 310050 0 0 0 0 0 0 0 0 0 PRESSAVG: 310050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310050 0 0 0 0 0 0 0 0 0 ENERGY: 310050 246.8649 766.8708 291.7357 47.1883 -22901.7843 1692.4381 8.5530 0.0000 4316.9404 -15531.1932 311.1628 -15511.7846 -15514.2408 315.1001 PRESSURE: 310100 0 0 0 0 0 0 0 0 0 GPRESSURE: 310100 0 0 0 0 0 0 0 0 0 PRESSAVG: 310100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310100 0 0 0 0 0 0 0 0 0 ENERGY: 310100 239.8525 671.2543 289.8335 43.7696 -22875.1682 1599.1911 4.0362 0.0000 4492.0716 -15535.1594 323.7862 -15517.1790 -15514.7226 314.5148 PRESSURE: 310150 0 0 0 0 0 0 0 0 0 GPRESSURE: 310150 0 0 0 0 0 0 0 0 0 PRESSAVG: 310150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310150 0 0 0 0 0 0 0 0 0 ENERGY: 310150 257.7433 702.8210 316.3877 37.2982 -22765.0743 1469.4758 5.1139 0.0000 4442.7209 -15533.5135 320.2290 -15514.9881 -15514.3629 317.8072 PRESSURE: 310200 0 0 0 0 0 0 0 0 0 GPRESSURE: 310200 0 0 0 0 0 0 0 0 0 PRESSAVG: 310200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310200 0 0 0 0 0 0 0 0 0 ENERGY: 310200 239.5761 707.3679 291.3606 40.0916 -22859.4485 1619.1299 3.9676 0.0000 4424.2872 -15533.6675 318.9003 -15515.1043 -15514.5770 315.6919 PRESSURE: 310250 0 0 0 0 0 0 0 0 0 GPRESSURE: 310250 0 0 0 0 0 0 0 0 0 PRESSAVG: 310250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310250 0 0 0 0 0 0 0 0 0 ENERGY: 310250 250.0053 723.9347 296.5553 39.2976 -22816.5233 1590.0729 5.9963 0.0000 4377.1444 -15533.5167 315.5023 -15514.6147 -15514.8743 316.1755 PRESSURE: 310300 0 0 0 0 0 0 0 0 0 GPRESSURE: 310300 0 0 0 0 0 0 0 0 0 PRESSAVG: 310300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310300 0 0 0 0 0 0 0 0 0 ENERGY: 310300 238.2041 696.5454 303.5886 39.1469 -22946.3378 1697.6750 4.0637 0.0000 4432.3185 -15534.7955 319.4792 -15516.6080 -15514.2234 316.4895 PRESSURE: 310350 0 0 0 0 0 0 0 0 0 GPRESSURE: 310350 0 0 0 0 0 0 0 0 0 PRESSAVG: 310350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310350 0 0 0 0 0 0 0 0 0 ENERGY: 310350 215.2027 689.6301 301.4419 45.8646 -22826.6123 1677.4113 3.1464 0.0000 4360.0691 -15533.8462 314.2715 -15515.5844 -15514.1738 318.2062 PRESSURE: 310400 0 0 0 0 0 0 0 0 0 GPRESSURE: 310400 0 0 0 0 0 0 0 0 0 PRESSAVG: 310400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310400 0 0 0 0 0 0 0 0 0 ENERGY: 310400 239.1586 754.5287 301.5776 46.2952 -22858.8216 1641.7215 2.4449 0.0000 4340.4184 -15532.6768 312.8551 -15513.8919 -15514.3896 317.0133 PRESSURE: 310450 0 0 0 0 0 0 0 0 0 GPRESSURE: 310450 0 0 0 0 0 0 0 0 0 PRESSAVG: 310450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310450 0 0 0 0 0 0 0 0 0 ENERGY: 310450 238.4840 685.6716 304.3555 39.9315 -22911.6091 1664.8096 5.4411 0.0000 4439.0174 -15533.8983 319.9621 -15515.4531 -15514.4383 317.0609 PRESSURE: 310500 0 0 0 0 0 0 0 0 0 GPRESSURE: 310500 0 0 0 0 0 0 0 0 0 PRESSAVG: 310500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310500 0 0 0 0 0 0 0 0 0 TIMING: 310500 CPU: 44101, 0.141776/step Wall: 44150.1, 0.142411/step, 7.49633 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 310500 214.5145 749.8610 302.4627 42.2262 -22862.6256 1597.1339 5.0903 0.0000 4416.1537 -15535.1833 318.3141 -15517.1635 -15514.8574 315.7157 PRESSURE: 310550 0 0 0 0 0 0 0 0 0 GPRESSURE: 310550 0 0 0 0 0 0 0 0 0 PRESSAVG: 310550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310550 0 0 0 0 0 0 0 0 0 ENERGY: 310550 243.1820 700.2381 289.6667 43.1963 -22690.8778 1514.1841 1.4766 0.0000 4366.2611 -15532.6728 314.7178 -15514.2276 -15514.2553 314.5046 PRESSURE: 310600 0 0 0 0 0 0 0 0 0 GPRESSURE: 310600 0 0 0 0 0 0 0 0 0 PRESSAVG: 310600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310600 0 0 0 0 0 0 0 0 0 ENERGY: 310600 229.4867 717.1143 310.9785 33.5225 -22701.5770 1558.3229 2.3617 0.0000 4316.6172 -15533.1731 311.1395 -15514.6443 -15514.6536 313.5588 PRESSURE: 310650 0 0 0 0 0 0 0 0 0 GPRESSURE: 310650 0 0 0 0 0 0 0 0 0 PRESSAVG: 310650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310650 0 0 0 0 0 0 0 0 0 ENERGY: 310650 232.9916 712.6029 276.3948 45.9085 -22824.9126 1599.2819 3.0920 0.0000 4421.0459 -15533.5951 318.6667 -15515.1624 -15514.7836 315.0925 PRESSURE: 310700 0 0 0 0 0 0 0 0 0 GPRESSURE: 310700 0 0 0 0 0 0 0 0 0 PRESSAVG: 310700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310700 0 0 0 0 0 0 0 0 0 ENERGY: 310700 241.3060 718.6015 285.4540 41.2762 -22770.5260 1544.7347 1.1485 0.0000 4406.1745 -15531.8307 317.5948 -15512.8848 -15514.0477 318.2654 PRESSURE: 310750 0 0 0 0 0 0 0 0 0 GPRESSURE: 310750 0 0 0 0 0 0 0 0 0 PRESSAVG: 310750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310750 0 0 0 0 0 0 0 0 0 ENERGY: 310750 260.5652 746.1380 285.7923 45.1214 -22827.1042 1592.0298 4.4580 0.0000 4360.7849 -15532.2147 314.3231 -15513.2929 -15514.4641 315.7162 PRESSURE: 310800 0 0 0 0 0 0 0 0 0 GPRESSURE: 310800 0 0 0 0 0 0 0 0 0 PRESSAVG: 310800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310800 0 0 0 0 0 0 0 0 0 ENERGY: 310800 237.5366 729.5845 290.2305 54.1230 -22777.3971 1597.8341 2.6761 0.0000 4332.2611 -15533.1513 312.2671 -15514.5279 -15514.3160 314.0567 PRESSURE: 310850 0 0 0 0 0 0 0 0 0 GPRESSURE: 310850 0 0 0 0 0 0 0 0 0 PRESSAVG: 310850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310850 0 0 0 0 0 0 0 0 0 ENERGY: 310850 263.6193 710.1275 287.5056 42.7815 -23011.0731 1776.1290 3.3382 0.0000 4393.8387 -15533.7332 316.7056 -15515.2370 -15514.6570 312.0755 PRESSURE: 310900 0 0 0 0 0 0 0 0 0 GPRESSURE: 310900 0 0 0 0 0 0 0 0 0 PRESSAVG: 310900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310900 0 0 0 0 0 0 0 0 0 ENERGY: 310900 227.0681 729.5135 287.6571 35.4346 -22829.1128 1654.4533 3.5155 0.0000 4357.3251 -15534.1455 314.0737 -15515.7090 -15514.5696 316.5095 PRESSURE: 310950 0 0 0 0 0 0 0 0 0 GPRESSURE: 310950 0 0 0 0 0 0 0 0 0 PRESSAVG: 310950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310950 0 0 0 0 0 0 0 0 0 ENERGY: 310950 245.9637 763.7986 309.1089 38.8437 -22855.2904 1637.9457 4.1615 0.0000 4323.9323 -15531.5360 311.6668 -15512.2075 -15514.5129 314.0668 PRESSURE: 311000 0 0 0 0 0 0 0 0 0 GPRESSURE: 311000 0 0 0 0 0 0 0 0 0 PRESSAVG: 311000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311000 0 0 0 0 0 0 0 0 0 TIMING: 311000 CPU: 44172, 0.142032/step Wall: 44221.1, 0.142012/step, 7.45563 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 311000 252.4193 717.6400 304.8973 39.3967 -22906.5830 1653.3773 2.5093 0.0000 4401.3830 -15534.9601 317.2494 -15516.9150 -15514.5969 314.0150 PRESSURE: 311050 0 0 0 0 0 0 0 0 0 GPRESSURE: 311050 0 0 0 0 0 0 0 0 0 PRESSAVG: 311050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311050 0 0 0 0 0 0 0 0 0 ENERGY: 311050 230.6232 731.7714 301.7324 41.6748 -22725.9861 1574.0510 4.6131 0.0000 4309.4310 -15532.0893 310.6215 -15513.4960 -15514.1915 314.9353 PRESSURE: 311100 0 0 0 0 0 0 0 0 0 GPRESSURE: 311100 0 0 0 0 0 0 0 0 0 PRESSAVG: 311100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311100 0 0 0 0 0 0 0 0 0 ENERGY: 311100 248.8887 765.2013 306.1054 46.9161 -22798.2050 1569.3003 3.9979 0.0000 4326.2815 -15531.5137 311.8361 -15512.5804 -15514.7162 313.1004 PRESSURE: 311150 0 0 0 0 0 0 0 0 0 GPRESSURE: 311150 0 0 0 0 0 0 0 0 0 PRESSAVG: 311150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311150 0 0 0 0 0 0 0 0 0 ENERGY: 311150 239.8132 725.3205 315.5288 48.6784 -22730.4030 1513.1419 3.0587 0.0000 4350.5385 -15534.3230 313.5846 -15516.5607 -15514.4859 314.7119 PRESSURE: 311200 0 0 0 0 0 0 0 0 0 GPRESSURE: 311200 0 0 0 0 0 0 0 0 0 PRESSAVG: 311200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311200 0 0 0 0 0 0 0 0 0 ENERGY: 311200 248.1811 746.4214 293.0756 42.1693 -22898.2452 1640.3703 3.9591 0.0000 4391.4529 -15532.6156 316.5336 -15513.8799 -15514.9369 313.1253 PRESSURE: 311250 0 0 0 0 0 0 0 0 0 GPRESSURE: 311250 0 0 0 0 0 0 0 0 0 PRESSAVG: 311250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311250 0 0 0 0 0 0 0 0 0 ENERGY: 311250 228.3055 749.3250 282.8397 44.0111 -22795.9723 1605.7352 2.1230 0.0000 4350.3791 -15533.2537 313.5731 -15515.1296 -15513.9369 314.0152 PRESSURE: 311300 0 0 0 0 0 0 0 0 0 GPRESSURE: 311300 0 0 0 0 0 0 0 0 0 PRESSAVG: 311300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311300 0 0 0 0 0 0 0 0 0 ENERGY: 311300 233.2859 723.4860 299.1421 47.6654 -22760.5490 1533.4611 5.0246 0.0000 4386.3984 -15532.0855 316.1693 -15513.6255 -15514.4496 312.7667 PRESSURE: 311350 0 0 0 0 0 0 0 0 0 GPRESSURE: 311350 0 0 0 0 0 0 0 0 0 PRESSAVG: 311350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311350 0 0 0 0 0 0 0 0 0 ENERGY: 311350 241.1576 700.1069 321.0902 45.5626 -22788.3348 1563.1239 4.4712 0.0000 4379.8572 -15532.9651 315.6978 -15514.8402 -15514.3007 316.2163 PRESSURE: 311400 0 0 0 0 0 0 0 0 0 GPRESSURE: 311400 0 0 0 0 0 0 0 0 0 PRESSAVG: 311400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311400 0 0 0 0 0 0 0 0 0 ENERGY: 311400 244.6281 711.2203 306.0123 37.3689 -22781.9523 1598.2863 5.1567 0.0000 4347.5207 -15531.7589 313.3670 -15513.1565 -15514.0863 314.0015 PRESSURE: 311450 0 0 0 0 0 0 0 0 0 GPRESSURE: 311450 0 0 0 0 0 0 0 0 0 PRESSAVG: 311450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311450 0 0 0 0 0 0 0 0 0 ENERGY: 311450 229.6322 726.4270 298.1918 39.1138 -22789.4590 1641.7495 4.4107 0.0000 4317.0864 -15532.8476 311.1733 -15514.3701 -15514.5190 313.6030 PRESSURE: 311500 0 0 0 0 0 0 0 0 0 GPRESSURE: 311500 0 0 0 0 0 0 0 0 0 PRESSAVG: 311500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311500 0 0 0 0 0 0 0 0 0 TIMING: 311500 CPU: 44243, 0.141948/step Wall: 44292.1, 0.141928/step, 7.43153 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 311500 260.6406 742.1153 296.3736 38.2168 -22848.9233 1663.8500 6.4318 0.0000 4309.3143 -15531.9809 310.6131 -15513.1163 -15514.5317 313.3874 PRESSURE: 311550 0 0 0 0 0 0 0 0 0 GPRESSURE: 311550 0 0 0 0 0 0 0 0 0 PRESSAVG: 311550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311550 0 0 0 0 0 0 0 0 0 ENERGY: 311550 250.3621 708.7822 289.7455 33.3564 -22783.2011 1583.0937 3.3270 0.0000 4381.6370 -15532.8971 315.8261 -15514.5485 -15514.5122 314.0322 PRESSURE: 311600 0 0 0 0 0 0 0 0 0 GPRESSURE: 311600 0 0 0 0 0 0 0 0 0 PRESSAVG: 311600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311600 0 0 0 0 0 0 0 0 0 ENERGY: 311600 228.1899 742.5562 301.8415 37.9189 -22872.2084 1649.2657 2.4053 0.0000 4377.2784 -15532.7525 315.5120 -15514.3021 -15514.4161 316.8819 PRESSURE: 311650 0 0 0 0 0 0 0 0 0 GPRESSURE: 311650 0 0 0 0 0 0 0 0 0 PRESSAVG: 311650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311650 0 0 0 0 0 0 0 0 0 ENERGY: 311650 245.8398 742.6517 298.4329 54.8211 -22760.8809 1523.7639 1.6724 0.0000 4360.2886 -15533.4104 314.2873 -15515.0087 -15514.7759 315.7628 PRESSURE: 311700 0 0 0 0 0 0 0 0 0 GPRESSURE: 311700 0 0 0 0 0 0 0 0 0 PRESSAVG: 311700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311700 0 0 0 0 0 0 0 0 0 ENERGY: 311700 259.4305 715.6242 282.1785 39.1433 -22823.2324 1612.4310 2.6547 0.0000 4379.0592 -15532.7111 315.6403 -15513.8855 -15514.9841 316.1523 PRESSURE: 311750 0 0 0 0 0 0 0 0 0 GPRESSURE: 311750 0 0 0 0 0 0 0 0 0 PRESSAVG: 311750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311750 0 0 0 0 0 0 0 0 0 ENERGY: 311750 242.1308 712.3220 292.7755 36.0432 -22833.8635 1692.9742 2.7824 0.0000 4322.2152 -15532.6203 311.5430 -15513.9244 -15514.3444 313.4993 PRESSURE: 311800 0 0 0 0 0 0 0 0 0 GPRESSURE: 311800 0 0 0 0 0 0 0 0 0 PRESSAVG: 311800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311800 0 0 0 0 0 0 0 0 0 ENERGY: 311800 204.9296 733.2439 282.7010 47.2981 -22743.7217 1591.2313 4.6644 0.0000 4346.6192 -15533.0341 313.3021 -15514.6043 -15514.2343 315.1009 PRESSURE: 311850 0 0 0 0 0 0 0 0 0 GPRESSURE: 311850 0 0 0 0 0 0 0 0 0 PRESSAVG: 311850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311850 0 0 0 0 0 0 0 0 0 ENERGY: 311850 215.1394 727.8652 297.1893 45.9351 -22741.6853 1593.8247 7.6326 0.0000 4319.6477 -15534.4513 311.3580 -15516.2896 -15514.8815 313.0927 PRESSURE: 311900 0 0 0 0 0 0 0 0 0 GPRESSURE: 311900 0 0 0 0 0 0 0 0 0 PRESSAVG: 311900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311900 0 0 0 0 0 0 0 0 0 ENERGY: 311900 249.2960 737.1103 292.3190 35.3738 -22855.4372 1630.4780 2.9654 0.0000 4374.8495 -15533.0452 315.3369 -15514.3358 -15514.6532 313.5199 PRESSURE: 311950 0 0 0 0 0 0 0 0 0 GPRESSURE: 311950 0 0 0 0 0 0 0 0 0 PRESSAVG: 311950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311950 0 0 0 0 0 0 0 0 0 ENERGY: 311950 238.7561 735.0600 308.8888 42.1879 -22763.2676 1625.9234 1.9460 0.0000 4278.8960 -15531.6094 308.4206 -15512.6431 -15514.2481 314.8013 PRESSURE: 312000 0 0 0 0 0 0 0 0 0 GPRESSURE: 312000 0 0 0 0 0 0 0 0 0 PRESSAVG: 312000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312000 0 0 0 0 0 0 0 0 0 TIMING: 312000 CPU: 44314.2, 0.142306/step Wall: 44363.3, 0.142284/step, 7.43041 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 312000 243.7216 719.2486 307.6977 42.2731 -22645.7457 1480.9902 4.7947 0.0000 4314.7072 -15532.3127 311.0019 -15513.8550 -15513.6498 312.0006 PRESSURE: 312050 0 0 0 0 0 0 0 0 0 GPRESSURE: 312050 0 0 0 0 0 0 0 0 0 PRESSAVG: 312050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312050 0 0 0 0 0 0 0 0 0 ENERGY: 312050 227.1247 738.6715 299.1743 41.5594 -22801.6882 1606.1094 5.3499 0.0000 4350.8458 -15532.8533 313.6067 -15514.1891 -15514.2536 313.5939 PRESSURE: 312100 0 0 0 0 0 0 0 0 0 GPRESSURE: 312100 0 0 0 0 0 0 0 0 0 PRESSAVG: 312100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312100 0 0 0 0 0 0 0 0 0 ENERGY: 312100 236.3329 705.8205 303.8609 41.6094 -22767.9381 1588.6888 6.5509 0.0000 4352.8155 -15532.2592 313.7487 -15513.2916 -15514.1718 317.1465 PRESSURE: 312150 0 0 0 0 0 0 0 0 0 GPRESSURE: 312150 0 0 0 0 0 0 0 0 0 PRESSAVG: 312150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312150 0 0 0 0 0 0 0 0 0 ENERGY: 312150 229.0654 730.5644 301.4467 43.3565 -22896.2498 1697.3629 4.1484 0.0000 4357.2454 -15533.0602 314.0680 -15514.5095 -15514.6217 314.0110 PRESSURE: 312200 0 0 0 0 0 0 0 0 0 GPRESSURE: 312200 0 0 0 0 0 0 0 0 0 PRESSAVG: 312200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312200 0 0 0 0 0 0 0 0 0 ENERGY: 312200 246.8568 715.8370 290.1394 38.6967 -22762.2714 1633.4039 6.4076 0.0000 4298.9061 -15532.0240 309.8629 -15513.4301 -15514.2861 313.6130 PRESSURE: 312250 0 0 0 0 0 0 0 0 0 GPRESSURE: 312250 0 0 0 0 0 0 0 0 0 PRESSAVG: 312250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312250 0 0 0 0 0 0 0 0 0 ENERGY: 312250 247.5643 735.9871 286.4362 42.0131 -22928.1843 1697.5810 1.0659 0.0000 4384.5869 -15532.9498 316.0387 -15514.5947 -15514.6123 314.5488 PRESSURE: 312300 0 0 0 0 0 0 0 0 0 GPRESSURE: 312300 0 0 0 0 0 0 0 0 0 PRESSAVG: 312300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312300 0 0 0 0 0 0 0 0 0 ENERGY: 312300 233.3328 670.7591 295.8373 37.4277 -22825.5078 1638.6270 2.0134 0.0000 4413.1945 -15534.3161 318.1008 -15516.3547 -15514.4467 316.0458 PRESSURE: 312350 0 0 0 0 0 0 0 0 0 GPRESSURE: 312350 0 0 0 0 0 0 0 0 0 PRESSAVG: 312350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312350 0 0 0 0 0 0 0 0 0 ENERGY: 312350 221.1534 746.7947 312.5508 39.4814 -22836.5946 1587.4264 6.9245 0.0000 4389.7209 -15532.5424 316.4088 -15514.1069 -15514.3019 315.4265 PRESSURE: 312400 0 0 0 0 0 0 0 0 0 GPRESSURE: 312400 0 0 0 0 0 0 0 0 0 PRESSAVG: 312400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312400 0 0 0 0 0 0 0 0 0 ENERGY: 312400 256.9928 691.5491 309.9482 42.2197 -22825.3025 1644.0698 5.6189 0.0000 4342.5871 -15532.3170 313.0114 -15513.6405 -15514.2175 314.5702 PRESSURE: 312450 0 0 0 0 0 0 0 0 0 GPRESSURE: 312450 0 0 0 0 0 0 0 0 0 PRESSAVG: 312450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312450 0 0 0 0 0 0 0 0 0 ENERGY: 312450 239.2197 718.5798 304.7245 40.7347 -22749.2520 1500.5563 4.1188 0.0000 4407.6041 -15533.7142 317.6978 -15515.6472 -15514.3133 315.6880 PRESSURE: 312500 0 0 0 0 0 0 0 0 0 GPRESSURE: 312500 0 0 0 0 0 0 0 0 0 PRESSAVG: 312500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312500 0 0 0 0 0 0 0 0 0 TIMING: 312500 CPU: 44385.2, 0.14217/step Wall: 44434.7, 0.142822/step, 7.43864 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 312500 269.1241 708.3332 318.6686 47.7037 -22936.3265 1650.8848 4.0942 0.0000 4404.7039 -15532.8140 317.4888 -15514.3674 -15514.1909 314.2149 PRESSURE: 312550 0 0 0 0 0 0 0 0 0 GPRESSURE: 312550 0 0 0 0 0 0 0 0 0 PRESSAVG: 312550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312550 0 0 0 0 0 0 0 0 0 ENERGY: 312550 231.8357 733.3577 319.5442 51.7760 -22774.5788 1551.2500 1.4213 0.0000 4353.1949 -15532.1990 313.7760 -15513.6204 -15514.5382 316.0507 PRESSURE: 312600 0 0 0 0 0 0 0 0 0 GPRESSURE: 312600 0 0 0 0 0 0 0 0 0 PRESSAVG: 312600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312600 0 0 0 0 0 0 0 0 0 ENERGY: 312600 232.6022 742.2596 290.5714 40.1741 -22691.8073 1581.0831 6.0442 0.0000 4265.9341 -15533.1386 307.4863 -15514.9746 -15514.2030 313.2636 PRESSURE: 312650 0 0 0 0 0 0 0 0 0 GPRESSURE: 312650 0 0 0 0 0 0 0 0 0 PRESSAVG: 312650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312650 0 0 0 0 0 0 0 0 0 ENERGY: 312650 249.5656 714.8620 303.9650 39.2612 -22734.4441 1557.2691 3.6507 0.0000 4333.1157 -15532.7548 312.3287 -15514.2960 -15514.2300 310.9460 PRESSURE: 312700 0 0 0 0 0 0 0 0 0 GPRESSURE: 312700 0 0 0 0 0 0 0 0 0 PRESSAVG: 312700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312700 0 0 0 0 0 0 0 0 0 ENERGY: 312700 245.0471 709.6756 301.0184 40.1585 -22970.7892 1714.8886 5.4995 0.0000 4421.2899 -15533.2117 318.6843 -15514.7897 -15514.4409 316.4768 PRESSURE: 312750 0 0 0 0 0 0 0 0 0 GPRESSURE: 312750 0 0 0 0 0 0 0 0 0 PRESSAVG: 312750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312750 0 0 0 0 0 0 0 0 0 ENERGY: 312750 230.3768 757.4316 298.8487 54.8231 -22844.1788 1635.6759 6.3981 0.0000 4327.6793 -15532.9452 311.9369 -15514.5462 -15514.3992 314.7230 PRESSURE: 312800 0 0 0 0 0 0 0 0 0 GPRESSURE: 312800 0 0 0 0 0 0 0 0 0 PRESSAVG: 312800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312800 0 0 0 0 0 0 0 0 0 ENERGY: 312800 228.6338 688.8747 309.9273 45.1386 -22751.6427 1595.3544 2.7810 0.0000 4347.8763 -15533.0566 313.3927 -15514.8549 -15514.3066 314.5778 PRESSURE: 312850 0 0 0 0 0 0 0 0 0 GPRESSURE: 312850 0 0 0 0 0 0 0 0 0 PRESSAVG: 312850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312850 0 0 0 0 0 0 0 0 0 ENERGY: 312850 221.0439 719.8844 296.8990 37.7969 -22705.2459 1528.7398 4.3894 0.0000 4364.1067 -15532.3859 314.5625 -15514.0014 -15514.2696 313.8172 PRESSURE: 312900 0 0 0 0 0 0 0 0 0 GPRESSURE: 312900 0 0 0 0 0 0 0 0 0 PRESSAVG: 312900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312900 0 0 0 0 0 0 0 0 0 ENERGY: 312900 233.1635 721.9144 294.4127 40.8487 -22883.5966 1684.6458 8.1727 0.0000 4368.6580 -15531.7808 314.8906 -15513.2049 -15514.1043 316.2277 PRESSURE: 312950 0 0 0 0 0 0 0 0 0 GPRESSURE: 312950 0 0 0 0 0 0 0 0 0 PRESSAVG: 312950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312950 0 0 0 0 0 0 0 0 0 ENERGY: 312950 242.9766 742.0569 286.3656 41.8799 -22911.0811 1672.5110 3.8650 0.0000 4388.2483 -15533.1779 316.3027 -15514.7977 -15514.4647 314.2714 PRESSURE: 313000 0 0 0 0 0 0 0 0 0 GPRESSURE: 313000 0 0 0 0 0 0 0 0 0 PRESSAVG: 313000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313000 0 0 0 0 0 0 0 0 0 TIMING: 313000 CPU: 44456.1, 0.141746/step Wall: 44505.5, 0.141726/step, 7.36189 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 313000 227.7970 711.4963 298.5136 39.1905 -22861.3162 1653.9800 8.2980 0.0000 4389.2587 -15532.7819 316.3755 -15514.6071 -15514.1472 314.8495 PRESSURE: 313050 0 0 0 0 0 0 0 0 0 GPRESSURE: 313050 0 0 0 0 0 0 0 0 0 PRESSAVG: 313050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313050 0 0 0 0 0 0 0 0 0 ENERGY: 313050 234.5010 747.9277 308.5570 39.5202 -22672.0803 1496.3275 6.8554 0.0000 4307.1327 -15531.2587 310.4559 -15512.6197 -15514.2061 312.6580 PRESSURE: 313100 0 0 0 0 0 0 0 0 0 GPRESSURE: 313100 0 0 0 0 0 0 0 0 0 PRESSAVG: 313100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313100 0 0 0 0 0 0 0 0 0 ENERGY: 313100 240.8853 748.7063 292.8547 40.3404 -22834.0332 1633.9441 3.8241 0.0000 4341.6947 -15531.7836 312.9471 -15513.0506 -15514.4017 312.1336 PRESSURE: 313150 0 0 0 0 0 0 0 0 0 GPRESSURE: 313150 0 0 0 0 0 0 0 0 0 PRESSAVG: 313150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313150 0 0 0 0 0 0 0 0 0 ENERGY: 313150 249.5426 740.5737 291.4102 40.6384 -22747.8335 1535.5924 6.6535 0.0000 4351.0461 -15532.3767 313.6211 -15513.8137 -15514.3718 310.9336 PRESSURE: 313200 0 0 0 0 0 0 0 0 0 GPRESSURE: 313200 0 0 0 0 0 0 0 0 0 PRESSAVG: 313200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313200 0 0 0 0 0 0 0 0 0 ENERGY: 313200 241.0154 743.8740 297.0955 40.4805 -22948.8887 1730.5077 5.3096 0.0000 4358.4579 -15532.1481 314.1554 -15513.5238 -15514.0786 314.0715 PRESSURE: 313250 0 0 0 0 0 0 0 0 0 GPRESSURE: 313250 0 0 0 0 0 0 0 0 0 PRESSAVG: 313250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313250 0 0 0 0 0 0 0 0 0 ENERGY: 313250 220.9789 705.5029 295.8038 40.7094 -22826.3241 1699.3606 6.0211 0.0000 4326.2947 -15531.6527 311.8371 -15512.9890 -15513.7140 314.6471 PRESSURE: 313300 0 0 0 0 0 0 0 0 0 GPRESSURE: 313300 0 0 0 0 0 0 0 0 0 PRESSAVG: 313300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313300 0 0 0 0 0 0 0 0 0 ENERGY: 313300 244.9453 703.1341 295.8692 32.2661 -22856.7563 1632.2250 2.7565 0.0000 4410.9461 -15534.6139 317.9387 -15516.6864 -15514.5167 314.7701 PRESSURE: 313350 0 0 0 0 0 0 0 0 0 GPRESSURE: 313350 0 0 0 0 0 0 0 0 0 PRESSAVG: 313350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313350 0 0 0 0 0 0 0 0 0 ENERGY: 313350 235.5479 704.1295 307.5027 43.8034 -22777.1951 1606.4870 2.5167 0.0000 4345.8993 -15531.3086 313.2502 -15512.2299 -15514.1424 314.6307 PRESSURE: 313400 0 0 0 0 0 0 0 0 0 GPRESSURE: 313400 0 0 0 0 0 0 0 0 0 PRESSAVG: 313400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313400 0 0 0 0 0 0 0 0 0 ENERGY: 313400 241.2232 706.1798 289.8099 34.7889 -22793.1135 1587.9252 2.9674 0.0000 4397.4353 -15532.7837 316.9649 -15514.1593 -15514.4377 314.5530 PRESSURE: 313450 0 0 0 0 0 0 0 0 0 GPRESSURE: 313450 0 0 0 0 0 0 0 0 0 PRESSAVG: 313450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313450 0 0 0 0 0 0 0 0 0 ENERGY: 313450 239.7084 711.0250 287.9641 37.7575 -22758.1338 1564.0012 6.5634 0.0000 4378.1897 -15532.9244 315.5776 -15514.4379 -15514.0570 313.8044 PRESSURE: 313500 0 0 0 0 0 0 0 0 0 GPRESSURE: 313500 0 0 0 0 0 0 0 0 0 PRESSAVG: 313500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313500 0 0 0 0 0 0 0 0 0 TIMING: 313500 CPU: 44527, 0.141766/step Wall: 44576.4, 0.141749/step, 7.34341 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 313500 248.0431 708.9984 280.9233 45.9053 -22863.2992 1638.8870 2.7641 0.0000 4404.9486 -15532.8295 317.5064 -15514.3605 -15514.0285 315.1220 PRESSURE: 313550 0 0 0 0 0 0 0 0 0 GPRESSURE: 313550 0 0 0 0 0 0 0 0 0 PRESSAVG: 313550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313550 0 0 0 0 0 0 0 0 0 ENERGY: 313550 256.2978 668.6420 297.4465 41.6902 -22741.9731 1608.4921 2.9387 0.0000 4333.8818 -15532.5840 312.3839 -15514.2402 -15513.7668 314.3564 PRESSURE: 313600 0 0 0 0 0 0 0 0 0 GPRESSURE: 313600 0 0 0 0 0 0 0 0 0 PRESSAVG: 313600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313600 0 0 0 0 0 0 0 0 0 ENERGY: 313600 231.9977 703.0907 295.0462 47.3099 -22708.1503 1579.3469 3.3263 0.0000 4315.0894 -15532.9431 311.0294 -15514.7380 -15514.0298 312.2323 PRESSURE: 313650 0 0 0 0 0 0 0 0 0 GPRESSURE: 313650 0 0 0 0 0 0 0 0 0 PRESSAVG: 313650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313650 0 0 0 0 0 0 0 0 0 ENERGY: 313650 249.6234 716.3910 302.8997 43.5291 -22656.2724 1527.8452 3.6846 0.0000 4279.8778 -15532.4217 308.4914 -15513.7411 -15514.4318 313.5287 PRESSURE: 313700 0 0 0 0 0 0 0 0 0 GPRESSURE: 313700 0 0 0 0 0 0 0 0 0 PRESSAVG: 313700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313700 0 0 0 0 0 0 0 0 0 ENERGY: 313700 222.4204 724.1448 288.0032 40.0610 -22703.5008 1592.2900 5.6769 0.0000 4298.9962 -15531.9083 309.8694 -15513.2120 -15513.8045 310.4323 PRESSURE: 313750 0 0 0 0 0 0 0 0 0 GPRESSURE: 313750 0 0 0 0 0 0 0 0 0 PRESSAVG: 313750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313750 0 0 0 0 0 0 0 0 0 ENERGY: 313750 243.0453 740.8940 304.2608 38.3627 -22837.6448 1632.4578 3.5735 0.0000 4342.7804 -15532.2703 313.0254 -15513.5069 -15514.2700 312.4857 PRESSURE: 313800 0 0 0 0 0 0 0 0 0 GPRESSURE: 313800 0 0 0 0 0 0 0 0 0 PRESSAVG: 313800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313800 0 0 0 0 0 0 0 0 0 ENERGY: 313800 246.6846 689.2822 300.0846 42.9324 -22792.6989 1564.5490 1.4110 0.0000 4414.7535 -15533.0017 318.2131 -15514.6028 -15513.8783 315.3027 PRESSURE: 313850 0 0 0 0 0 0 0 0 0 GPRESSURE: 313850 0 0 0 0 0 0 0 0 0 PRESSAVG: 313850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313850 0 0 0 0 0 0 0 0 0 ENERGY: 313850 264.5383 718.0355 304.4168 43.3471 -22870.2010 1657.4915 2.8604 0.0000 4348.8657 -15530.6457 313.4640 -15511.3242 -15514.1023 315.6599 PRESSURE: 313900 0 0 0 0 0 0 0 0 0 GPRESSURE: 313900 0 0 0 0 0 0 0 0 0 PRESSAVG: 313900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313900 0 0 0 0 0 0 0 0 0 ENERGY: 313900 228.1097 749.5558 306.7252 43.4185 -22828.0079 1604.8064 3.4083 0.0000 4358.9041 -15533.0800 314.1875 -15514.7840 -15513.7719 315.2200 PRESSURE: 313950 0 0 0 0 0 0 0 0 0 GPRESSURE: 313950 0 0 0 0 0 0 0 0 0 PRESSAVG: 313950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313950 0 0 0 0 0 0 0 0 0 ENERGY: 313950 244.6921 726.7667 298.2130 43.3826 -22724.8460 1509.0684 4.0465 0.0000 4365.9122 -15532.7645 314.6927 -15514.5872 -15513.6827 312.4849 PRESSURE: 314000 0 0 0 0 0 0 0 0 0 GPRESSURE: 314000 0 0 0 0 0 0 0 0 0 PRESSAVG: 314000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314000 0 0 0 0 0 0 0 0 0 TIMING: 314000 CPU: 44598.1, 0.14218/step Wall: 44647.5, 0.142161/step, 7.34497 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 314000 256.6350 712.0269 302.1764 50.3765 -22786.8335 1536.6077 3.0052 0.0000 4393.1293 -15532.8764 316.6545 -15514.6327 -15513.9223 313.8097 PRESSURE: 314050 0 0 0 0 0 0 0 0 0 GPRESSURE: 314050 0 0 0 0 0 0 0 0 0 PRESSAVG: 314050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314050 0 0 0 0 0 0 0 0 0 ENERGY: 314050 228.4402 733.6705 289.4395 42.8699 -22769.7094 1594.7990 3.6365 0.0000 4346.1656 -15530.6882 313.2694 -15511.7629 -15513.9639 314.7096 PRESSURE: 314100 0 0 0 0 0 0 0 0 0 GPRESSURE: 314100 0 0 0 0 0 0 0 0 0 PRESSAVG: 314100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314100 0 0 0 0 0 0 0 0 0 ENERGY: 314100 240.4696 698.7711 304.9040 37.1137 -22733.9833 1535.5343 6.0518 0.0000 4378.7154 -15532.4235 315.6155 -15514.0080 -15514.2727 313.5247 PRESSURE: 314150 0 0 0 0 0 0 0 0 0 GPRESSURE: 314150 0 0 0 0 0 0 0 0 0 PRESSAVG: 314150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314150 0 0 0 0 0 0 0 0 0 ENERGY: 314150 249.3218 705.6101 300.8897 42.3677 -22776.5959 1559.8436 4.1594 0.0000 4382.9530 -15531.4506 315.9210 -15512.6900 -15514.2879 314.2471 PRESSURE: 314200 0 0 0 0 0 0 0 0 0 GPRESSURE: 314200 0 0 0 0 0 0 0 0 0 PRESSAVG: 314200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314200 0 0 0 0 0 0 0 0 0 ENERGY: 314200 236.6763 691.3118 291.6826 41.1019 -22714.3892 1565.8628 6.2821 0.0000 4348.7696 -15532.7022 313.4571 -15514.3153 -15513.8961 313.6385 PRESSURE: 314250 0 0 0 0 0 0 0 0 0 GPRESSURE: 314250 0 0 0 0 0 0 0 0 0 PRESSAVG: 314250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314250 0 0 0 0 0 0 0 0 0 ENERGY: 314250 242.6367 717.6345 291.0105 41.4667 -22784.2849 1614.9399 5.3751 0.0000 4339.4229 -15531.7986 312.7834 -15512.9758 -15513.8987 315.6651 PRESSURE: 314300 0 0 0 0 0 0 0 0 0 GPRESSURE: 314300 0 0 0 0 0 0 0 0 0 PRESSAVG: 314300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314300 0 0 0 0 0 0 0 0 0 ENERGY: 314300 220.0956 735.6368 285.6229 32.4607 -22683.9899 1536.0214 4.4719 0.0000 4337.2018 -15532.4788 312.6233 -15514.0802 -15513.7382 314.2624 PRESSURE: 314350 0 0 0 0 0 0 0 0 0 GPRESSURE: 314350 0 0 0 0 0 0 0 0 0 PRESSAVG: 314350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314350 0 0 0 0 0 0 0 0 0 ENERGY: 314350 226.2806 699.7648 285.4354 43.7660 -22726.9751 1562.6360 9.2004 0.0000 4366.0762 -15533.8158 314.7045 -15515.7069 -15514.3065 316.0251 PRESSURE: 314400 0 0 0 0 0 0 0 0 0 GPRESSURE: 314400 0 0 0 0 0 0 0 0 0 PRESSAVG: 314400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314400 0 0 0 0 0 0 0 0 0 ENERGY: 314400 244.3928 720.4450 288.6360 44.3254 -22767.3292 1600.4436 5.2577 0.0000 4331.8516 -15531.9771 312.2376 -15513.2059 -15514.0337 315.1793 PRESSURE: 314450 0 0 0 0 0 0 0 0 0 GPRESSURE: 314450 0 0 0 0 0 0 0 0 0 PRESSAVG: 314450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314450 0 0 0 0 0 0 0 0 0 ENERGY: 314450 238.4157 710.1598 293.9474 42.0772 -22652.4702 1471.5045 4.9231 0.0000 4359.5553 -15531.8873 314.2345 -15513.2156 -15513.6405 314.2945 PRESSURE: 314500 0 0 0 0 0 0 0 0 0 GPRESSURE: 314500 0 0 0 0 0 0 0 0 0 PRESSAVG: 314500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314500 0 0 0 0 0 0 0 0 0 TIMING: 314500 CPU: 44669.2, 0.142128/step Wall: 44718.9, 0.142799/step, 7.35812 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 314500 232.0421 690.0112 303.6717 38.2920 -22873.4439 1661.4476 2.8782 0.0000 4412.0755 -15533.0256 318.0201 -15514.4101 -15514.3122 316.2988 PRESSURE: 314550 0 0 0 0 0 0 0 0 0 GPRESSURE: 314550 0 0 0 0 0 0 0 0 0 PRESSAVG: 314550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314550 0 0 0 0 0 0 0 0 0 ENERGY: 314550 232.3659 696.2810 297.6251 39.7348 -22688.9144 1552.9866 2.9777 0.0000 4333.4667 -15533.4766 312.3540 -15515.1266 -15513.6739 316.4833 PRESSURE: 314600 0 0 0 0 0 0 0 0 0 GPRESSURE: 314600 0 0 0 0 0 0 0 0 0 PRESSAVG: 314600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314600 0 0 0 0 0 0 0 0 0 ENERGY: 314600 234.5077 725.7428 285.4081 41.3422 -22811.9186 1612.7321 4.2668 0.0000 4375.6821 -15532.2367 315.3969 -15513.3836 -15513.8779 313.9504 PRESSURE: 314650 0 0 0 0 0 0 0 0 0 GPRESSURE: 314650 0 0 0 0 0 0 0 0 0 PRESSAVG: 314650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314650 0 0 0 0 0 0 0 0 0 ENERGY: 314650 230.4962 702.5736 305.5256 44.0354 -22845.5334 1575.1054 2.9738 0.0000 4450.9832 -15533.8402 320.8246 -15515.5488 -15513.7985 319.7317 PRESSURE: 314700 0 0 0 0 0 0 0 0 0 GPRESSURE: 314700 0 0 0 0 0 0 0 0 0 PRESSAVG: 314700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314700 0 0 0 0 0 0 0 0 0 ENERGY: 314700 260.0741 702.6231 302.6587 36.4387 -22708.9016 1559.8969 2.4887 0.0000 4313.6939 -15531.0275 310.9288 -15511.7245 -15513.9517 315.0667 PRESSURE: 314750 0 0 0 0 0 0 0 0 0 GPRESSURE: 314750 0 0 0 0 0 0 0 0 0 PRESSAVG: 314750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314750 0 0 0 0 0 0 0 0 0 ENERGY: 314750 235.9531 717.3773 289.4623 44.8603 -22817.7950 1578.6614 5.4208 0.0000 4411.8264 -15534.2334 318.0022 -15516.1096 -15513.9895 316.1679 PRESSURE: 314800 0 0 0 0 0 0 0 0 0 GPRESSURE: 314800 0 0 0 0 0 0 0 0 0 PRESSAVG: 314800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314800 0 0 0 0 0 0 0 0 0 ENERGY: 314800 225.9276 716.6071 287.0441 45.3291 -22844.2556 1597.1628 5.4335 0.0000 4434.0965 -15532.6549 319.6074 -15514.1308 -15514.1012 316.7544 PRESSURE: 314850 0 0 0 0 0 0 0 0 0 GPRESSURE: 314850 0 0 0 0 0 0 0 0 0 PRESSAVG: 314850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314850 0 0 0 0 0 0 0 0 0 ENERGY: 314850 219.4484 703.8159 298.8719 47.2551 -22748.3141 1541.7930 8.7001 0.0000 4395.9505 -15532.4792 316.8578 -15514.0258 -15514.0048 316.7933 PRESSURE: 314900 0 0 0 0 0 0 0 0 0 GPRESSURE: 314900 0 0 0 0 0 0 0 0 0 PRESSAVG: 314900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314900 0 0 0 0 0 0 0 0 0 ENERGY: 314900 234.5426 709.9812 293.0413 39.8797 -22780.6053 1595.3776 6.3303 0.0000 4369.2987 -15532.1538 314.9368 -15513.5854 -15514.1433 311.9389 PRESSURE: 314950 0 0 0 0 0 0 0 0 0 GPRESSURE: 314950 0 0 0 0 0 0 0 0 0 PRESSAVG: 314950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314950 0 0 0 0 0 0 0 0 0 ENERGY: 314950 237.9525 725.3793 298.9257 35.6703 -22764.3094 1572.9582 5.6308 0.0000 4354.8389 -15532.9538 313.8945 -15514.6632 -15513.7752 312.8706 PRESSURE: 315000 0 0 0 0 0 0 0 0 0 GPRESSURE: 315000 0 0 0 0 0 0 0 0 0 PRESSAVG: 315000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315000 0 0 0 0 0 0 0 0 0 TIMING: 315000 CPU: 44740.2, 0.142138/step Wall: 44789.9, 0.142132/step, 7.304 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 315000 225.2532 709.0953 305.2291 40.3015 -22720.1380 1604.7635 2.8732 0.0000 4300.9320 -15531.6902 310.0089 -15512.7387 -15514.1747 315.1299 PRESSURE: 315050 0 0 0 0 0 0 0 0 0 GPRESSURE: 315050 0 0 0 0 0 0 0 0 0 PRESSAVG: 315050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315050 0 0 0 0 0 0 0 0 0 ENERGY: 315050 241.8900 671.9441 306.7353 38.1228 -22758.3732 1578.7652 5.0211 0.0000 4382.5605 -15533.3342 315.8927 -15515.3833 -15513.4263 314.4674 PRESSURE: 315100 0 0 0 0 0 0 0 0 0 GPRESSURE: 315100 0 0 0 0 0 0 0 0 0 PRESSAVG: 315100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315100 0 0 0 0 0 0 0 0 0 ENERGY: 315100 243.8026 706.6518 301.8625 40.6928 -22819.2780 1637.0416 3.8367 0.0000 4353.4108 -15531.9792 313.7916 -15513.2114 -15514.4807 313.2607 PRESSURE: 315150 0 0 0 0 0 0 0 0 0 GPRESSURE: 315150 0 0 0 0 0 0 0 0 0 PRESSAVG: 315150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315150 0 0 0 0 0 0 0 0 0 ENERGY: 315150 228.3129 708.2245 286.6232 40.9590 -22761.9445 1617.8544 8.0324 0.0000 4339.4001 -15532.5379 312.7817 -15513.9134 -15514.2911 313.8923 PRESSURE: 315200 0 0 0 0 0 0 0 0 0 GPRESSURE: 315200 0 0 0 0 0 0 0 0 0 PRESSAVG: 315200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315200 0 0 0 0 0 0 0 0 0 ENERGY: 315200 240.7653 706.5136 289.6854 46.6926 -22750.7545 1492.7463 4.3262 0.0000 4436.3016 -15533.7233 319.7663 -15515.6466 -15513.9813 316.0124 PRESSURE: 315250 0 0 0 0 0 0 0 0 0 GPRESSURE: 315250 0 0 0 0 0 0 0 0 0 PRESSAVG: 315250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315250 0 0 0 0 0 0 0 0 0 ENERGY: 315250 229.7372 721.5977 284.4087 27.6267 -22690.6441 1507.7129 3.2353 0.0000 4384.7712 -15531.5544 316.0520 -15512.9300 -15513.9931 314.1250 PRESSURE: 315300 0 0 0 0 0 0 0 0 0 GPRESSURE: 315300 0 0 0 0 0 0 0 0 0 PRESSAVG: 315300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315300 0 0 0 0 0 0 0 0 0 ENERGY: 315300 238.5187 729.1359 308.5048 29.0650 -22901.4509 1669.1870 4.5750 0.0000 4389.7968 -15532.6678 316.4143 -15514.3158 -15513.9357 314.5771 PRESSURE: 315350 0 0 0 0 0 0 0 0 0 GPRESSURE: 315350 0 0 0 0 0 0 0 0 0 PRESSAVG: 315350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315350 0 0 0 0 0 0 0 0 0 ENERGY: 315350 222.8081 701.5465 300.6359 43.6917 -22814.0011 1626.2437 4.1283 0.0000 4383.3500 -15531.5969 315.9496 -15512.8203 -15513.9469 314.9476 PRESSURE: 315400 0 0 0 0 0 0 0 0 0 GPRESSURE: 315400 0 0 0 0 0 0 0 0 0 PRESSAVG: 315400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315400 0 0 0 0 0 0 0 0 0 ENERGY: 315400 218.6623 717.8069 291.6360 45.1507 -22907.4378 1700.5458 2.7841 0.0000 4398.1179 -15532.7340 317.0140 -15514.3117 -15513.7887 315.0564 PRESSURE: 315450 0 0 0 0 0 0 0 0 0 GPRESSURE: 315450 0 0 0 0 0 0 0 0 0 PRESSAVG: 315450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315450 0 0 0 0 0 0 0 0 0 ENERGY: 315450 243.3094 651.8820 304.1593 39.2112 -22776.8490 1562.7826 9.3156 0.0000 4432.7341 -15533.4548 319.5092 -15515.1708 -15514.0498 316.0146 PRESSURE: 315500 0 0 0 0 0 0 0 0 0 GPRESSURE: 315500 0 0 0 0 0 0 0 0 0 PRESSAVG: 315500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315500 0 0 0 0 0 0 0 0 0 TIMING: 315500 CPU: 44811, 0.141468/step Wall: 44860.7, 0.141449/step, 7.24924 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 315500 263.8227 705.2352 296.1167 36.7829 -22741.2499 1575.2913 5.6212 0.0000 4327.0646 -15531.3153 311.8926 -15512.5088 -15513.4737 314.9723 PRESSURE: 315550 0 0 0 0 0 0 0 0 0 GPRESSURE: 315550 0 0 0 0 0 0 0 0 0 PRESSAVG: 315550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315550 0 0 0 0 0 0 0 0 0 ENERGY: 315550 224.2812 668.5058 294.1129 49.2800 -22790.6764 1643.3245 2.9399 0.0000 4375.2419 -15532.9902 315.3652 -15514.7133 -15513.9687 313.6428 PRESSURE: 315600 0 0 0 0 0 0 0 0 0 GPRESSURE: 315600 0 0 0 0 0 0 0 0 0 PRESSAVG: 315600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315600 0 0 0 0 0 0 0 0 0 ENERGY: 315600 241.7906 679.6147 284.2472 45.6171 -22691.6295 1518.0119 8.3500 0.0000 4380.6345 -15533.3635 315.7539 -15515.4347 -15513.4375 313.0456 PRESSURE: 315650 0 0 0 0 0 0 0 0 0 GPRESSURE: 315650 0 0 0 0 0 0 0 0 0 PRESSAVG: 315650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315650 0 0 0 0 0 0 0 0 0 ENERGY: 315650 251.7810 705.5713 282.9533 33.3737 -22975.7303 1745.4199 2.8207 0.0000 4421.5129 -15532.2975 318.7003 -15513.7678 -15514.1637 315.7427 PRESSURE: 315700 0 0 0 0 0 0 0 0 0 GPRESSURE: 315700 0 0 0 0 0 0 0 0 0 PRESSAVG: 315700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315700 0 0 0 0 0 0 0 0 0 ENERGY: 315700 229.0082 695.9329 283.7368 43.0189 -22655.3932 1456.9011 5.0495 0.0000 4408.9984 -15532.7472 317.7983 -15514.8317 -15513.1528 316.9433 PRESSURE: 315750 0 0 0 0 0 0 0 0 0 GPRESSURE: 315750 0 0 0 0 0 0 0 0 0 PRESSAVG: 315750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315750 0 0 0 0 0 0 0 0 0 ENERGY: 315750 237.0502 687.8613 291.4212 45.6027 -22802.3813 1624.6035 3.0954 0.0000 4380.1281 -15532.6188 315.7174 -15514.4981 -15513.6907 316.9439 PRESSURE: 315800 0 0 0 0 0 0 0 0 0 GPRESSURE: 315800 0 0 0 0 0 0 0 0 0 PRESSAVG: 315800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315800 0 0 0 0 0 0 0 0 0 ENERGY: 315800 226.9606 718.6505 287.0953 40.9064 -22835.5229 1652.3227 4.5133 0.0000 4372.2915 -15532.7825 315.1525 -15514.6798 -15513.6357 316.4245 PRESSURE: 315850 0 0 0 0 0 0 0 0 0 GPRESSURE: 315850 0 0 0 0 0 0 0 0 0 PRESSAVG: 315850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315850 0 0 0 0 0 0 0 0 0 ENERGY: 315850 234.4720 672.5415 287.8084 45.4211 -22778.9419 1683.8720 4.2601 0.0000 4317.9740 -15532.5929 311.2373 -15514.3639 -15513.5023 315.3956 PRESSURE: 315900 0 0 0 0 0 0 0 0 0 GPRESSURE: 315900 0 0 0 0 0 0 0 0 0 PRESSAVG: 315900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315900 0 0 0 0 0 0 0 0 0 ENERGY: 315900 209.6298 703.0338 300.3089 49.3042 -22952.9677 1703.8072 5.4851 0.0000 4449.3966 -15532.0020 320.7102 -15513.3646 -15513.9991 317.2083 PRESSURE: 315950 0 0 0 0 0 0 0 0 0 GPRESSURE: 315950 0 0 0 0 0 0 0 0 0 PRESSAVG: 315950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315950 0 0 0 0 0 0 0 0 0 ENERGY: 315950 222.5172 683.4235 286.1491 43.7762 -22766.1947 1581.7062 5.7415 0.0000 4408.6698 -15534.2112 317.7746 -15516.3014 -15514.0553 314.9804 PRESSURE: 316000 0 0 0 0 0 0 0 0 0 GPRESSURE: 316000 0 0 0 0 0 0 0 0 0 PRESSAVG: 316000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316000 0 0 0 0 0 0 0 0 0 TIMING: 316000 CPU: 44881.9, 0.141866/step Wall: 44931.6, 0.141847/step, 7.24997 hours remaining, 23904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 316000 236.5906 692.2143 288.2729 46.9278 -22816.5180 1640.0015 3.4561 0.0000 4376.5333 -15532.5215 315.4582 -15514.0875 -15513.6894 314.1528 PRESSURE: 316050 0 0 0 0 0 0 0 0 0 GPRESSURE: 316050 0 0 0 0 0 0 0 0 0 PRESSAVG: 316050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316050 0 0 0 0 0 0 0 0 0 ENERGY: 316050 249.9126 672.7450 306.7234 47.3050 -22803.1659 1583.4874 2.6674 0.0000 4407.7433 -15532.5818 317.7078 -15514.4101 -15513.5368 317.3317 PRESSURE: 316100 0 0 0 0 0 0 0 0 0 GPRESSURE: 316100 0 0 0 0 0 0 0 0 0 PRESSAVG: 316100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316100 0 0 0 0 0 0 0 0 0 ENERGY: 316100 214.4047 696.0877 308.7316 41.7293 -22789.8943 1600.7032 5.6858 0.0000 4390.3156 -15532.2363 316.4517 -15513.8977 -15513.8978 314.8647 PRESSURE: 316150 0 0 0 0 0 0 0 0 0 GPRESSURE: 316150 0 0 0 0 0 0 0 0 0 PRESSAVG: 316150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316150 0 0 0 0 0 0 0 0 0 ENERGY: 316150 216.5520 705.2181 298.1273 45.8621 -22735.1771 1565.4481 5.5021 0.0000 4365.7599 -15532.7075 314.6817 -15514.5762 -15513.8901 312.9077 PRESSURE: 316200 0 0 0 0 0 0 0 0 0 GPRESSURE: 316200 0 0 0 0 0 0 0 0 0 PRESSAVG: 316200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316200 0 0 0 0 0 0 0 0 0 ENERGY: 316200 254.5286 684.8816 297.8673 40.4383 -22823.5171 1639.7407 4.0671 0.0000 4370.3500 -15531.6435 315.0126 -15513.1294 -15513.7849 313.5580 PRESSURE: 316250 0 0 0 0 0 0 0 0 0 GPRESSURE: 316250 0 0 0 0 0 0 0 0 0 PRESSAVG: 316250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316250 0 0 0 0 0 0 0 0 0 ENERGY: 316250 205.0730 706.6867 297.6895 39.0512 -22839.7928 1664.7759 2.7636 0.0000 4390.9297 -15532.8233 316.4959 -15514.8340 -15513.8889 315.4220 PRESSURE: 316300 0 0 0 0 0 0 0 0 0 GPRESSURE: 316300 0 0 0 0 0 0 0 0 0 PRESSAVG: 316300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316300 0 0 0 0 0 0 0 0 0 ENERGY: 316300 237.6640 699.0651 291.6482 35.6593 -22720.5939 1582.2405 4.0423 0.0000 4338.1562 -15532.1183 312.6920 -15513.8967 -15513.7175 314.0775 PRESSURE: 316350 0 0 0 0 0 0 0 0 0 GPRESSURE: 316350 0 0 0 0 0 0 0 0 0 PRESSAVG: 316350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316350 0 0 0 0 0 0 0 0 0 ENERGY: 316350 223.9443 712.5593 296.9794 40.4921 -22700.5953 1548.3431 5.2000 0.0000 4341.4212 -15531.6560 312.9274 -15513.1985 -15514.2388 312.7326 PRESSURE: 316400 0 0 0 0 0 0 0 0 0 GPRESSURE: 316400 0 0 0 0 0 0 0 0 0 PRESSAVG: 316400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316400 0 0 0 0 0 0 0 0 0 ENERGY: 316400 219.8364 726.5819 284.1936 42.6378 -22817.4234 1660.6225 3.6223 0.0000 4347.2574 -15532.6716 313.3481 -15514.3567 -15513.9832 312.1888 PRESSURE: 316450 0 0 0 0 0 0 0 0 0 GPRESSURE: 316450 0 0 0 0 0 0 0 0 0 PRESSAVG: 316450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316450 0 0 0 0 0 0 0 0 0 ENERGY: 316450 242.8643 719.6851 294.6327 36.7467 -22777.3259 1560.6377 5.2734 0.0000 4386.1435 -15531.3425 316.1509 -15512.6997 -15513.8416 315.1293 PRESSURE: 316500 0 0 0 0 0 0 0 0 0 GPRESSURE: 316500 0 0 0 0 0 0 0 0 0 PRESSAVG: 316500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316500 0 0 0 0 0 0 0 0 0 TIMING: 316500 CPU: 44952.8, 0.141762/step Wall: 45002.8, 0.142406/step, 7.25875 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 316500 239.8538 716.6200 299.5166 33.4413 -22851.0691 1608.6856 8.4601 0.0000 4411.6698 -15532.8218 317.9909 -15514.8205 -15513.6792 314.4577 PRESSURE: 316550 0 0 0 0 0 0 0 0 0 GPRESSURE: 316550 0 0 0 0 0 0 0 0 0 PRESSAVG: 316550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316550 0 0 0 0 0 0 0 0 0 ENERGY: 316550 221.4334 746.7048 288.2619 34.1131 -22770.8753 1572.5478 5.7422 0.0000 4369.3842 -15532.6878 314.9429 -15514.6361 -15513.9725 314.7375 PRESSURE: 316600 0 0 0 0 0 0 0 0 0 GPRESSURE: 316600 0 0 0 0 0 0 0 0 0 PRESSAVG: 316600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316600 0 0 0 0 0 0 0 0 0 ENERGY: 316600 216.4913 692.0265 284.6608 43.5848 -22635.2992 1577.9585 4.6781 0.0000 4283.6281 -15532.2712 308.7617 -15514.1647 -15513.7126 310.6056 PRESSURE: 316650 0 0 0 0 0 0 0 0 0 GPRESSURE: 316650 0 0 0 0 0 0 0 0 0 PRESSAVG: 316650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316650 0 0 0 0 0 0 0 0 0 ENERGY: 316650 238.6520 682.5085 290.9356 35.0171 -22773.1338 1653.4132 5.3133 0.0000 4335.1128 -15532.1814 312.4727 -15514.1067 -15513.7482 311.2095 PRESSURE: 316700 0 0 0 0 0 0 0 0 0 GPRESSURE: 316700 0 0 0 0 0 0 0 0 0 PRESSAVG: 316700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316700 0 0 0 0 0 0 0 0 0 ENERGY: 316700 206.8836 732.5163 297.4224 49.8381 -22778.4718 1552.1475 6.2309 0.0000 4401.3441 -15532.0888 317.2466 -15513.8711 -15513.8413 313.7884 PRESSURE: 316750 0 0 0 0 0 0 0 0 0 GPRESSURE: 316750 0 0 0 0 0 0 0 0 0 PRESSAVG: 316750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316750 0 0 0 0 0 0 0 0 0 ENERGY: 316750 227.1633 723.3425 280.4703 41.1565 -22847.0670 1697.9985 1.3014 0.0000 4344.7764 -15530.8581 313.1692 -15512.1070 -15513.6993 315.5727 PRESSURE: 316800 0 0 0 0 0 0 0 0 0 GPRESSURE: 316800 0 0 0 0 0 0 0 0 0 PRESSAVG: 316800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316800 0 0 0 0 0 0 0 0 0 ENERGY: 316800 236.7949 708.3968 291.6013 46.3450 -22838.6511 1654.4779 6.5905 0.0000 4363.4047 -15531.0400 314.5119 -15512.1822 -15514.3876 314.0311 PRESSURE: 316850 0 0 0 0 0 0 0 0 0 GPRESSURE: 316850 0 0 0 0 0 0 0 0 0 PRESSAVG: 316850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316850 0 0 0 0 0 0 0 0 0 ENERGY: 316850 211.3676 729.3458 290.4072 49.4936 -22899.5694 1727.5461 3.9271 0.0000 4354.9977 -15532.4843 313.9060 -15513.8538 -15514.5878 312.5163 PRESSURE: 316900 0 0 0 0 0 0 0 0 0 GPRESSURE: 316900 0 0 0 0 0 0 0 0 0 PRESSAVG: 316900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316900 0 0 0 0 0 0 0 0 0 ENERGY: 316900 242.8073 710.2068 290.1484 38.4263 -22760.6410 1572.9300 3.5125 0.0000 4369.5958 -15533.0139 314.9582 -15514.7552 -15513.9532 314.0742 PRESSURE: 316950 0 0 0 0 0 0 0 0 0 GPRESSURE: 316950 0 0 0 0 0 0 0 0 0 PRESSAVG: 316950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316950 0 0 0 0 0 0 0 0 0 ENERGY: 316950 247.3788 704.3603 286.9063 46.2326 -22803.0136 1604.2384 3.3243 0.0000 4379.9643 -15530.6086 315.7056 -15511.6779 -15513.6910 313.1823 PRESSURE: 317000 0 0 0 0 0 0 0 0 0 GPRESSURE: 317000 0 0 0 0 0 0 0 0 0 PRESSAVG: 317000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317000 0 0 0 0 0 0 0 0 0 TIMING: 317000 CPU: 45023.6, 0.141664/step Wall: 45073.6, 0.141643/step, 7.20021 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 317000 238.6611 712.7884 284.8283 34.8528 -22824.2985 1639.8104 4.2343 0.0000 4376.7930 -15532.3302 315.4770 -15514.0807 -15513.5303 314.7326 PRESSURE: 317050 0 0 0 0 0 0 0 0 0 GPRESSURE: 317050 0 0 0 0 0 0 0 0 0 PRESSAVG: 317050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317050 0 0 0 0 0 0 0 0 0 ENERGY: 317050 221.1589 715.5926 301.1656 43.7098 -22740.2466 1603.2198 3.2652 0.0000 4321.0865 -15531.0483 311.4617 -15512.4679 -15513.5652 313.8948 PRESSURE: 317100 0 0 0 0 0 0 0 0 0 GPRESSURE: 317100 0 0 0 0 0 0 0 0 0 PRESSAVG: 317100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317100 0 0 0 0 0 0 0 0 0 ENERGY: 317100 238.3327 712.2066 292.3624 44.2768 -22734.9283 1500.7719 2.5483 0.0000 4411.3275 -15533.1021 317.9662 -15515.1743 -15513.8457 314.8245 PRESSURE: 317150 0 0 0 0 0 0 0 0 0 GPRESSURE: 317150 0 0 0 0 0 0 0 0 0 PRESSAVG: 317150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317150 0 0 0 0 0 0 0 0 0 ENERGY: 317150 259.8086 697.8351 292.7936 42.1235 -22760.0854 1580.6887 2.1355 0.0000 4352.4163 -15532.2840 313.7199 -15514.0049 -15513.9996 313.5234 PRESSURE: 317200 0 0 0 0 0 0 0 0 0 GPRESSURE: 317200 0 0 0 0 0 0 0 0 0 PRESSAVG: 317200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317200 0 0 0 0 0 0 0 0 0 ENERGY: 317200 220.7044 715.7456 295.3565 39.2235 -22543.3501 1446.0665 5.7063 0.0000 4287.5758 -15532.9714 309.0462 -15515.2322 -15513.9207 312.5013 PRESSURE: 317250 0 0 0 0 0 0 0 0 0 GPRESSURE: 317250 0 0 0 0 0 0 0 0 0 PRESSAVG: 317250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317250 0 0 0 0 0 0 0 0 0 ENERGY: 317250 269.9739 709.4323 289.6044 41.6810 -22721.2613 1548.3545 5.4618 0.0000 4325.2942 -15531.4593 311.7650 -15512.9981 -15514.0290 309.7065 PRESSURE: 317300 0 0 0 0 0 0 0 0 0 GPRESSURE: 317300 0 0 0 0 0 0 0 0 0 PRESSAVG: 317300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317300 0 0 0 0 0 0 0 0 0 ENERGY: 317300 245.5657 713.5655 292.8893 38.6648 -22730.2434 1574.8108 9.7045 0.0000 4322.2592 -15532.7837 311.5462 -15514.7345 -15513.8397 311.9445 PRESSURE: 317350 0 0 0 0 0 0 0 0 0 GPRESSURE: 317350 0 0 0 0 0 0 0 0 0 PRESSAVG: 317350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317350 0 0 0 0 0 0 0 0 0 ENERGY: 317350 244.6888 745.0972 291.8576 39.1516 -22804.1046 1555.6845 4.4582 0.0000 4391.8082 -15531.3586 316.5593 -15512.8199 -15513.9441 314.7124 PRESSURE: 317400 0 0 0 0 0 0 0 0 0 GPRESSURE: 317400 0 0 0 0 0 0 0 0 0 PRESSAVG: 317400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317400 0 0 0 0 0 0 0 0 0 ENERGY: 317400 243.1947 717.3124 303.0330 31.0558 -22965.5471 1706.2462 6.2529 0.0000 4425.5954 -15532.8566 318.9946 -15514.6016 -15514.3590 314.7006 PRESSURE: 317450 0 0 0 0 0 0 0 0 0 GPRESSURE: 317450 0 0 0 0 0 0 0 0 0 PRESSAVG: 317450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317450 0 0 0 0 0 0 0 0 0 ENERGY: 317450 225.1083 704.8400 289.6525 40.9280 -22810.4027 1664.1467 5.1470 0.0000 4348.5829 -15531.9973 313.4436 -15513.3667 -15513.8839 313.8676 PRESSURE: 317500 0 0 0 0 0 0 0 0 0 GPRESSURE: 317500 0 0 0 0 0 0 0 0 0 PRESSAVG: 317500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317500 0 0 0 0 0 0 0 0 0 TIMING: 317500 CPU: 45094.1, 0.140977/step Wall: 45144.1, 0.140957/step, 7.14571 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 317500 233.0407 734.1154 297.3646 53.2233 -22885.8193 1663.4091 3.2331 0.0000 4369.5373 -15531.8957 314.9540 -15513.4101 -15513.5118 314.4169 PRESSURE: 317550 0 0 0 0 0 0 0 0 0 GPRESSURE: 317550 0 0 0 0 0 0 0 0 0 PRESSAVG: 317550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317550 0 0 0 0 0 0 0 0 0 ENERGY: 317550 221.9305 683.5201 294.0801 44.2193 -22781.6152 1584.3209 3.8862 0.0000 4416.7777 -15532.8804 318.3590 -15514.7337 -15513.9680 315.8934 PRESSURE: 317600 0 0 0 0 0 0 0 0 0 GPRESSURE: 317600 0 0 0 0 0 0 0 0 0 PRESSAVG: 317600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317600 0 0 0 0 0 0 0 0 0 ENERGY: 317600 234.2520 651.7384 296.8910 46.3245 -22857.7863 1665.1625 6.3886 0.0000 4422.5630 -15534.4665 318.7760 -15516.7893 -15514.0991 316.2595 PRESSURE: 317650 0 0 0 0 0 0 0 0 0 GPRESSURE: 317650 0 0 0 0 0 0 0 0 0 PRESSAVG: 317650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317650 0 0 0 0 0 0 0 0 0 ENERGY: 317650 223.5688 686.5719 297.3867 39.2040 -22815.6731 1607.8978 5.6125 0.0000 4422.2687 -15533.1627 318.7548 -15515.1355 -15513.4701 316.8044 PRESSURE: 317700 0 0 0 0 0 0 0 0 0 GPRESSURE: 317700 0 0 0 0 0 0 0 0 0 PRESSAVG: 317700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317700 0 0 0 0 0 0 0 0 0 ENERGY: 317700 255.2663 696.7229 286.5949 38.5349 -22807.3726 1578.6912 3.4765 0.0000 4414.8939 -15533.1920 318.2233 -15515.1772 -15513.7246 315.7329 PRESSURE: 317750 0 0 0 0 0 0 0 0 0 GPRESSURE: 317750 0 0 0 0 0 0 0 0 0 PRESSAVG: 317750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317750 0 0 0 0 0 0 0 0 0 ENERGY: 317750 241.3206 689.1647 294.8702 40.2703 -22677.3615 1512.4793 3.6052 0.0000 4363.5997 -15532.0516 314.5260 -15513.9179 -15513.4757 314.3872 PRESSURE: 317800 0 0 0 0 0 0 0 0 0 GPRESSURE: 317800 0 0 0 0 0 0 0 0 0 PRESSAVG: 317800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317800 0 0 0 0 0 0 0 0 0 ENERGY: 317800 255.5486 725.8528 296.6853 40.5054 -22852.4819 1623.1964 4.5975 0.0000 4374.9542 -15531.1418 315.3444 -15512.7410 -15513.6077 315.9493 PRESSURE: 317850 0 0 0 0 0 0 0 0 0 GPRESSURE: 317850 0 0 0 0 0 0 0 0 0 PRESSAVG: 317850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317850 0 0 0 0 0 0 0 0 0 ENERGY: 317850 236.0720 706.4508 293.9262 43.6267 -22753.0100 1602.1867 5.1768 0.0000 4334.1199 -15531.4509 312.4011 -15513.3455 -15513.2720 316.4355 PRESSURE: 317900 0 0 0 0 0 0 0 0 0 GPRESSURE: 317900 0 0 0 0 0 0 0 0 0 PRESSAVG: 317900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317900 0 0 0 0 0 0 0 0 0 ENERGY: 317900 231.0304 687.4934 297.0688 41.6860 -22824.5353 1679.4153 3.6978 0.0000 4351.7256 -15532.4178 313.6701 -15514.4889 -15513.3630 315.6137 PRESSURE: 317950 0 0 0 0 0 0 0 0 0 GPRESSURE: 317950 0 0 0 0 0 0 0 0 0 PRESSAVG: 317950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317950 0 0 0 0 0 0 0 0 0 ENERGY: 317950 239.9345 666.9592 297.2760 43.8532 -22838.2336 1626.2633 4.0296 0.0000 4426.2314 -15533.6864 319.0405 -15515.9034 -15514.2115 315.9071 PRESSURE: 318000 0 0 0 0 0 0 0 0 0 GPRESSURE: 318000 0 0 0 0 0 0 0 0 0 PRESSAVG: 318000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318000 0 0 0 0 0 0 0 0 0 TIMING: 318000 CPU: 45164.9, 0.141702/step Wall: 45214.9, 0.141705/step, 7.16395 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 318000 223.3385 684.4869 284.9597 39.1712 -22785.9519 1632.6618 4.6494 0.0000 4384.0295 -15532.6550 315.9986 -15514.8080 -15513.7933 315.4885 PRESSURE: 318050 0 0 0 0 0 0 0 0 0 GPRESSURE: 318050 0 0 0 0 0 0 0 0 0 PRESSAVG: 318050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318050 0 0 0 0 0 0 0 0 0 ENERGY: 318050 231.2850 699.4263 301.2697 43.1106 -22849.5030 1638.3957 7.0397 0.0000 4396.9110 -15532.0652 316.9271 -15513.8820 -15514.1583 316.0131 PRESSURE: 318100 0 0 0 0 0 0 0 0 0 GPRESSURE: 318100 0 0 0 0 0 0 0 0 0 PRESSAVG: 318100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318100 0 0 0 0 0 0 0 0 0 ENERGY: 318100 242.8230 726.5334 301.2959 47.4358 -22840.2762 1629.3439 3.6223 0.0000 4357.3202 -15531.9017 314.0734 -15513.5807 -15513.9737 315.9239 PRESSURE: 318150 0 0 0 0 0 0 0 0 0 GPRESSURE: 318150 0 0 0 0 0 0 0 0 0 PRESSAVG: 318150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318150 0 0 0 0 0 0 0 0 0 ENERGY: 318150 237.9705 698.5825 284.2300 40.0791 -22714.5854 1546.5290 5.7223 0.0000 4368.0602 -15533.4117 314.8475 -15515.5635 -15513.5165 314.4264 PRESSURE: 318200 0 0 0 0 0 0 0 0 0 GPRESSURE: 318200 0 0 0 0 0 0 0 0 0 PRESSAVG: 318200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318200 0 0 0 0 0 0 0 0 0 ENERGY: 318200 255.9321 700.8428 298.3904 37.2898 -22725.5244 1595.6568 5.5519 0.0000 4301.3545 -15530.5061 310.0394 -15511.7737 -15513.4935 314.0392 PRESSURE: 318250 0 0 0 0 0 0 0 0 0 GPRESSURE: 318250 0 0 0 0 0 0 0 0 0 PRESSAVG: 318250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318250 0 0 0 0 0 0 0 0 0 ENERGY: 318250 233.8006 723.2332 301.3044 41.7076 -22667.9884 1530.8567 6.1574 0.0000 4300.2066 -15530.7218 309.9567 -15512.2052 -15513.3108 312.6065 PRESSURE: 318300 0 0 0 0 0 0 0 0 0 GPRESSURE: 318300 0 0 0 0 0 0 0 0 0 PRESSAVG: 318300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318300 0 0 0 0 0 0 0 0 0 ENERGY: 318300 231.3759 697.7216 280.1279 41.2882 -22805.4907 1589.3310 4.0366 0.0000 4428.5040 -15533.1057 319.2043 -15515.0845 -15513.9577 316.3160 PRESSURE: 318350 0 0 0 0 0 0 0 0 0 GPRESSURE: 318350 0 0 0 0 0 0 0 0 0 PRESSAVG: 318350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318350 0 0 0 0 0 0 0 0 0 ENERGY: 318350 233.6948 667.2315 294.7041 36.7247 -22827.0215 1592.5023 5.1885 0.0000 4463.5512 -15533.4243 321.7304 -15515.3602 -15514.1018 316.6857 PRESSURE: 318400 0 0 0 0 0 0 0 0 0 GPRESSURE: 318400 0 0 0 0 0 0 0 0 0 PRESSAVG: 318400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318400 0 0 0 0 0 0 0 0 0 ENERGY: 318400 254.7737 681.8165 307.8627 38.8852 -22866.8728 1702.8529 3.4705 0.0000 4346.2336 -15530.9778 313.2743 -15511.9841 -15513.8511 315.3514 PRESSURE: 318450 0 0 0 0 0 0 0 0 0 GPRESSURE: 318450 0 0 0 0 0 0 0 0 0 PRESSAVG: 318450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318450 0 0 0 0 0 0 0 0 0 ENERGY: 318450 241.5674 680.1327 308.8091 46.5585 -22877.9248 1602.7140 1.8063 0.0000 4462.5459 -15533.7909 321.6580 -15515.7489 -15513.6947 316.0039 PRESSURE: 318500 0 0 0 0 0 0 0 0 0 GPRESSURE: 318500 0 0 0 0 0 0 0 0 0 PRESSAVG: 318500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318500 0 0 0 0 0 0 0 0 0 TIMING: 318500 CPU: 45235.8, 0.141644/step Wall: 45286.1, 0.142291/step, 7.17383 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 318500 237.1071 710.5591 291.9199 48.9054 -22901.9343 1714.5361 4.4318 0.0000 4363.4296 -15531.0454 314.5137 -15512.0423 -15514.1459 315.5219 PRESSURE: 318550 0 0 0 0 0 0 0 0 0 GPRESSURE: 318550 0 0 0 0 0 0 0 0 0 PRESSAVG: 318550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318550 0 0 0 0 0 0 0 0 0 ENERGY: 318550 223.6815 682.5189 303.9647 42.6094 -22810.7420 1612.0602 5.9699 0.0000 4406.8105 -15533.1270 317.6406 -15514.8664 -15514.1970 315.9815 PRESSURE: 318600 0 0 0 0 0 0 0 0 0 GPRESSURE: 318600 0 0 0 0 0 0 0 0 0 PRESSAVG: 318600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318600 0 0 0 0 0 0 0 0 0 ENERGY: 318600 216.1086 727.9879 305.6070 40.4263 -22769.2095 1591.8490 2.5077 0.0000 4351.9309 -15532.7921 313.6849 -15514.6173 -15513.7465 313.3304 PRESSURE: 318650 0 0 0 0 0 0 0 0 0 GPRESSURE: 318650 0 0 0 0 0 0 0 0 0 PRESSAVG: 318650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318650 0 0 0 0 0 0 0 0 0 ENERGY: 318650 229.5835 703.2822 304.9354 45.3931 -22669.7293 1563.9237 2.6015 0.0000 4289.4246 -15530.5853 309.1795 -15511.5628 -15513.6472 312.2123 PRESSURE: 318700 0 0 0 0 0 0 0 0 0 GPRESSURE: 318700 0 0 0 0 0 0 0 0 0 PRESSAVG: 318700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318700 0 0 0 0 0 0 0 0 0 ENERGY: 318700 221.8406 705.2570 293.3024 39.1820 -22718.7401 1590.4033 4.2778 0.0000 4332.0509 -15532.4260 312.2520 -15513.9386 -15514.0718 314.1818 PRESSURE: 318750 0 0 0 0 0 0 0 0 0 GPRESSURE: 318750 0 0 0 0 0 0 0 0 0 PRESSAVG: 318750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318750 0 0 0 0 0 0 0 0 0 ENERGY: 318750 252.3531 695.6030 298.2422 37.5090 -22873.3397 1632.3099 1.7137 0.0000 4423.1081 -15532.5007 318.8153 -15513.9660 -15514.1071 316.5430 PRESSURE: 318800 0 0 0 0 0 0 0 0 0 GPRESSURE: 318800 0 0 0 0 0 0 0 0 0 PRESSAVG: 318800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318800 0 0 0 0 0 0 0 0 0 ENERGY: 318800 222.7388 718.2922 303.3042 43.5724 -22683.4221 1464.9938 5.0643 0.0000 4391.9265 -15533.5298 316.5678 -15515.7443 -15514.0012 314.4245 PRESSURE: 318850 0 0 0 0 0 0 0 0 0 GPRESSURE: 318850 0 0 0 0 0 0 0 0 0 PRESSAVG: 318850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318850 0 0 0 0 0 0 0 0 0 ENERGY: 318850 251.2386 712.0165 290.0298 50.5735 -22863.1112 1662.6857 4.6188 0.0000 4359.6981 -15532.2502 314.2448 -15513.7214 -15514.1947 311.9839 PRESSURE: 318900 0 0 0 0 0 0 0 0 0 GPRESSURE: 318900 0 0 0 0 0 0 0 0 0 PRESSAVG: 318900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318900 0 0 0 0 0 0 0 0 0 ENERGY: 318900 237.3060 729.8282 295.4073 35.5432 -22853.8221 1641.2011 3.6417 0.0000 4379.4536 -15531.4410 315.6687 -15512.7284 -15514.0113 315.1678 PRESSURE: 318950 0 0 0 0 0 0 0 0 0 GPRESSURE: 318950 0 0 0 0 0 0 0 0 0 PRESSAVG: 318950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318950 0 0 0 0 0 0 0 0 0 ENERGY: 318950 244.5387 692.0948 281.0119 32.5934 -22705.3445 1542.3899 4.3417 0.0000 4375.2235 -15533.1505 315.3638 -15514.9832 -15513.8281 315.1142 PRESSURE: 319000 0 0 0 0 0 0 0 0 0 GPRESSURE: 319000 0 0 0 0 0 0 0 0 0 PRESSAVG: 319000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319000 0 0 0 0 0 0 0 0 0 TIMING: 319000 CPU: 45306.6, 0.141584/step Wall: 45356.9, 0.141567/step, 7.11767 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 319000 250.9088 688.5032 294.9794 39.6522 -22752.6849 1648.5269 7.1676 0.0000 4289.4166 -15533.5303 309.1789 -15515.5520 -15513.8898 312.0896 PRESSURE: 319050 0 0 0 0 0 0 0 0 0 GPRESSURE: 319050 0 0 0 0 0 0 0 0 0 PRESSAVG: 319050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319050 0 0 0 0 0 0 0 0 0 ENERGY: 319050 232.5190 717.6881 288.4946 42.0046 -22796.0065 1584.3912 3.9478 0.0000 4395.2598 -15531.7014 316.8080 -15513.2120 -15513.7672 314.8058 PRESSURE: 319100 0 0 0 0 0 0 0 0 0 GPRESSURE: 319100 0 0 0 0 0 0 0 0 0 PRESSAVG: 319100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319100 0 0 0 0 0 0 0 0 0 ENERGY: 319100 233.8848 743.3869 302.2645 45.9328 -22897.4211 1663.0328 2.4769 0.0000 4374.7727 -15531.6696 315.3313 -15513.4084 -15513.8544 314.8601 PRESSURE: 319150 0 0 0 0 0 0 0 0 0 GPRESSURE: 319150 0 0 0 0 0 0 0 0 0 PRESSAVG: 319150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319150 0 0 0 0 0 0 0 0 0 ENERGY: 319150 231.5741 685.9808 284.0524 48.7071 -22773.4400 1620.3274 4.3814 0.0000 4366.0597 -15532.3572 314.7033 -15514.4833 -15513.5565 315.5614 PRESSURE: 319200 0 0 0 0 0 0 0 0 0 GPRESSURE: 319200 0 0 0 0 0 0 0 0 0 PRESSAVG: 319200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319200 0 0 0 0 0 0 0 0 0 ENERGY: 319200 222.5291 676.9590 292.9367 47.9983 -22766.1951 1645.5890 1.2329 0.0000 4347.2817 -15531.6685 313.3498 -15513.4764 -15513.7646 314.7074 PRESSURE: 319250 0 0 0 0 0 0 0 0 0 GPRESSURE: 319250 0 0 0 0 0 0 0 0 0 PRESSAVG: 319250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319250 0 0 0 0 0 0 0 0 0 ENERGY: 319250 234.7904 695.9598 285.2335 38.1727 -22904.8155 1733.3879 3.3903 0.0000 4382.3263 -15531.5545 315.8758 -15513.1408 -15514.0148 316.5158 PRESSURE: 319300 0 0 0 0 0 0 0 0 0 GPRESSURE: 319300 0 0 0 0 0 0 0 0 0 PRESSAVG: 319300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319300 0 0 0 0 0 0 0 0 0 ENERGY: 319300 212.7422 707.7387 289.2047 52.2779 -22826.6803 1631.1532 9.9900 0.0000 4390.4401 -15533.1335 316.4606 -15515.0001 -15513.9448 316.3529 PRESSURE: 319350 0 0 0 0 0 0 0 0 0 GPRESSURE: 319350 0 0 0 0 0 0 0 0 0 PRESSAVG: 319350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319350 0 0 0 0 0 0 0 0 0 ENERGY: 319350 242.1878 669.1121 287.2850 42.9707 -22775.0249 1667.7241 7.3079 0.0000 4325.6582 -15532.7790 311.7912 -15514.5848 -15513.8597 311.8088 PRESSURE: 319400 0 0 0 0 0 0 0 0 0 GPRESSURE: 319400 0 0 0 0 0 0 0 0 0 PRESSAVG: 319400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319400 0 0 0 0 0 0 0 0 0 ENERGY: 319400 251.2989 703.1144 293.7119 42.2798 -22836.6450 1659.5338 3.5227 0.0000 4350.9541 -15532.2293 313.6145 -15513.8954 -15513.5944 314.0867 PRESSURE: 319450 0 0 0 0 0 0 0 0 0 GPRESSURE: 319450 0 0 0 0 0 0 0 0 0 PRESSAVG: 319450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319450 0 0 0 0 0 0 0 0 0 ENERGY: 319450 237.2761 712.3974 287.6827 38.1377 -22824.7013 1603.8735 6.8893 0.0000 4406.8363 -15531.6083 317.6425 -15512.9626 -15513.6091 316.3010 PRESSURE: 319500 0 0 0 0 0 0 0 0 0 GPRESSURE: 319500 0 0 0 0 0 0 0 0 0 PRESSAVG: 319500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319500 0 0 0 0 0 0 0 0 0 TIMING: 319500 CPU: 45377.5, 0.14184/step Wall: 45427.8, 0.141838/step, 7.11162 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 319500 236.5986 684.7374 289.2316 40.0746 -22784.7812 1607.9858 4.3748 0.0000 4389.2367 -15532.5417 316.3739 -15513.9724 -15513.9265 314.9452 PRESSURE: 319550 0 0 0 0 0 0 0 0 0 GPRESSURE: 319550 0 0 0 0 0 0 0 0 0 PRESSAVG: 319550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319550 0 0 0 0 0 0 0 0 0 ENERGY: 319550 256.5615 684.3984 282.9930 45.4010 -22726.0075 1616.3954 3.3364 0.0000 4305.1255 -15531.7962 310.3112 -15513.0839 -15513.6922 314.1798 PRESSURE: 319600 0 0 0 0 0 0 0 0 0 GPRESSURE: 319600 0 0 0 0 0 0 0 0 0 PRESSAVG: 319600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319600 0 0 0 0 0 0 0 0 0 ENERGY: 319600 224.0110 731.1027 292.3947 37.0464 -22858.7381 1674.2564 4.8982 0.0000 4361.7345 -15533.2942 314.3916 -15514.8444 -15513.8757 315.5651 PRESSURE: 319650 0 0 0 0 0 0 0 0 0 GPRESSURE: 319650 0 0 0 0 0 0 0 0 0 PRESSAVG: 319650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319650 0 0 0 0 0 0 0 0 0 ENERGY: 319650 231.5473 696.3620 295.2856 36.0788 -22809.8890 1646.3350 6.8355 0.0000 4364.6656 -15532.7792 314.6028 -15514.3037 -15513.7294 316.8666 PRESSURE: 319700 0 0 0 0 0 0 0 0 0 GPRESSURE: 319700 0 0 0 0 0 0 0 0 0 PRESSAVG: 319700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319700 0 0 0 0 0 0 0 0 0 ENERGY: 319700 230.5283 684.2648 296.3403 39.2955 -22860.2727 1614.7706 3.5103 0.0000 4457.1563 -15534.4066 321.2695 -15516.3698 -15513.7040 318.3600 PRESSURE: 319750 0 0 0 0 0 0 0 0 0 GPRESSURE: 319750 0 0 0 0 0 0 0 0 0 PRESSAVG: 319750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319750 0 0 0 0 0 0 0 0 0 ENERGY: 319750 242.5836 694.4699 301.4621 43.3538 -22792.1685 1640.2193 4.8879 0.0000 4332.8124 -15532.3794 312.3069 -15513.6841 -15513.7734 315.5689 PRESSURE: 319800 0 0 0 0 0 0 0 0 0 GPRESSURE: 319800 0 0 0 0 0 0 0 0 0 PRESSAVG: 319800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319800 0 0 0 0 0 0 0 0 0 ENERGY: 319800 279.3605 723.7798 296.4353 49.6346 -22880.7950 1664.8773 7.9204 0.0000 4327.4769 -15531.3101 311.9223 -15512.3573 -15513.7489 313.4811 PRESSURE: 319850 0 0 0 0 0 0 0 0 0 GPRESSURE: 319850 0 0 0 0 0 0 0 0 0 PRESSAVG: 319850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319850 0 0 0 0 0 0 0 0 0 ENERGY: 319850 237.7884 719.8425 307.1646 41.0496 -22924.5560 1761.7239 4.4096 0.0000 4320.5511 -15532.0263 311.4231 -15513.2674 -15513.6598 313.1411 PRESSURE: 319900 0 0 0 0 0 0 0 0 0 GPRESSURE: 319900 0 0 0 0 0 0 0 0 0 PRESSAVG: 319900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319900 0 0 0 0 0 0 0 0 0 ENERGY: 319900 216.3486 734.8419 303.0033 35.4586 -22862.5450 1655.8264 3.7792 0.0000 4379.8608 -15533.4262 315.6981 -15515.3974 -15513.2195 317.8751 PRESSURE: 319950 0 0 0 0 0 0 0 0 0 GPRESSURE: 319950 0 0 0 0 0 0 0 0 0 PRESSAVG: 319950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319950 0 0 0 0 0 0 0 0 0 ENERGY: 319950 227.1194 716.5799 319.6522 39.6544 -22673.9625 1509.1454 5.6761 0.0000 4324.4790 -15531.6563 311.7062 -15513.1681 -15513.2013 313.0241 PRESSURE: 320000 0 0 0 0 0 0 0 0 0 GPRESSURE: 320000 0 0 0 0 0 0 0 0 0 PRESSAVG: 320000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320000 0 0 0 0 0 0 0 0 0 TIMING: 320000 CPU: 45448.4, 0.141748/step Wall: 45498.7, 0.141736/step, 7.08679 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 320000 228.3286 719.9577 297.1678 46.4139 -22910.6469 1714.3887 6.3527 0.0000 4366.5412 -15531.4962 314.7380 -15512.7142 -15513.7454 314.5363 PRESSURE: 320050 0 0 0 0 0 0 0 0 0 GPRESSURE: 320050 0 0 0 0 0 0 0 0 0 PRESSAVG: 320050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320050 0 0 0 0 0 0 0 0 0 ENERGY: 320050 248.7007 715.5599 292.3501 42.3092 -22878.6649 1685.3835 7.1630 0.0000 4354.2793 -15532.9192 313.8542 -15514.5719 -15513.8386 315.4558 PRESSURE: 320100 0 0 0 0 0 0 0 0 0 GPRESSURE: 320100 0 0 0 0 0 0 0 0 0 PRESSAVG: 320100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320100 0 0 0 0 0 0 0 0 0 ENERGY: 320100 229.6378 706.6014 304.3695 42.2489 -22839.6276 1605.5509 9.0168 0.0000 4408.6645 -15533.5378 317.7742 -15515.6417 -15513.6655 314.1517 PRESSURE: 320150 0 0 0 0 0 0 0 0 0 GPRESSURE: 320150 0 0 0 0 0 0 0 0 0 PRESSAVG: 320150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320150 0 0 0 0 0 0 0 0 0 ENERGY: 320150 254.6820 706.1884 305.1553 43.8439 -22843.8041 1568.5347 2.3873 0.0000 4430.6349 -15532.3775 319.3579 -15514.0200 -15513.8652 316.3094 PRESSURE: 320200 0 0 0 0 0 0 0 0 0 GPRESSURE: 320200 0 0 0 0 0 0 0 0 0 PRESSAVG: 320200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320200 0 0 0 0 0 0 0 0 0 ENERGY: 320200 252.9829 727.0185 302.4206 35.8004 -22868.4701 1610.2694 1.8848 0.0000 4405.0819 -15533.0116 317.5160 -15514.7857 -15513.7986 315.8819 PRESSURE: 320250 0 0 0 0 0 0 0 0 0 GPRESSURE: 320250 0 0 0 0 0 0 0 0 0 PRESSAVG: 320250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320250 0 0 0 0 0 0 0 0 0 ENERGY: 320250 247.7967 733.2578 303.8760 45.6386 -22845.6854 1645.4021 2.3614 0.0000 4335.2265 -15532.1264 312.4809 -15513.7424 -15513.5309 315.5664 PRESSURE: 320300 0 0 0 0 0 0 0 0 0 GPRESSURE: 320300 0 0 0 0 0 0 0 0 0 PRESSAVG: 320300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320300 0 0 0 0 0 0 0 0 0 ENERGY: 320300 237.7255 700.8310 300.9506 46.1453 -22814.9345 1706.6945 2.6937 0.0000 4288.3011 -15531.5928 309.0985 -15513.2492 -15513.5534 313.4732 PRESSURE: 320350 0 0 0 0 0 0 0 0 0 GPRESSURE: 320350 0 0 0 0 0 0 0 0 0 PRESSAVG: 320350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320350 0 0 0 0 0 0 0 0 0 ENERGY: 320350 226.8349 713.3915 314.9293 44.2896 -22859.8467 1634.6247 3.3796 0.0000 4390.6117 -15531.7854 316.4730 -15513.6818 -15513.7640 313.3220 PRESSURE: 320400 0 0 0 0 0 0 0 0 0 GPRESSURE: 320400 0 0 0 0 0 0 0 0 0 PRESSAVG: 320400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320400 0 0 0 0 0 0 0 0 0 ENERGY: 320400 237.7503 711.9775 293.6507 50.5881 -22769.6768 1552.4924 3.6382 0.0000 4387.8101 -15531.7694 316.2711 -15513.5318 -15513.9266 314.4971 PRESSURE: 320450 0 0 0 0 0 0 0 0 0 GPRESSURE: 320450 0 0 0 0 0 0 0 0 0 PRESSAVG: 320450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320450 0 0 0 0 0 0 0 0 0 ENERGY: 320450 214.5945 724.3206 286.5130 42.2071 -22695.4406 1537.0800 2.8740 0.0000 4355.7255 -15532.1258 313.9584 -15513.8467 -15513.7794 312.6561 PRESSURE: 320500 0 0 0 0 0 0 0 0 0 GPRESSURE: 320500 0 0 0 0 0 0 0 0 0 PRESSAVG: 320500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320500 0 0 0 0 0 0 0 0 0 TIMING: 320500 CPU: 45519.5, 0.14235/step Wall: 45570.2, 0.142979/step, 7.12907 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 320500 244.3789 696.8967 292.0296 43.9575 -22784.4665 1580.1529 4.1155 0.0000 4390.4170 -15532.5183 316.4590 -15514.1140 -15514.1858 313.6557 PRESSURE: 320550 0 0 0 0 0 0 0 0 0 GPRESSURE: 320550 0 0 0 0 0 0 0 0 0 PRESSAVG: 320550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320550 0 0 0 0 0 0 0 0 0 ENERGY: 320550 224.5885 745.1455 290.9007 44.4333 -22737.3976 1522.0336 5.5685 0.0000 4371.8298 -15532.8976 315.1192 -15514.7545 -15513.8186 315.0658 PRESSURE: 320600 0 0 0 0 0 0 0 0 0 GPRESSURE: 320600 0 0 0 0 0 0 0 0 0 PRESSAVG: 320600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320600 0 0 0 0 0 0 0 0 0 ENERGY: 320600 251.7881 699.3977 295.8494 47.0742 -22842.7634 1689.2162 6.1879 0.0000 4321.2556 -15531.9944 311.4739 -15513.7564 -15513.4559 317.1816 PRESSURE: 320650 0 0 0 0 0 0 0 0 0 GPRESSURE: 320650 0 0 0 0 0 0 0 0 0 PRESSAVG: 320650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320650 0 0 0 0 0 0 0 0 0 ENERGY: 320650 242.8879 738.5754 304.3467 49.2342 -22856.6939 1637.6501 4.9933 0.0000 4347.7211 -15531.2851 313.3815 -15512.8763 -15513.5240 314.8882 PRESSURE: 320700 0 0 0 0 0 0 0 0 0 GPRESSURE: 320700 0 0 0 0 0 0 0 0 0 PRESSAVG: 320700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320700 0 0 0 0 0 0 0 0 0 ENERGY: 320700 238.8691 706.1177 283.8310 31.5101 -22722.6147 1587.7404 5.3445 0.0000 4338.0841 -15531.1177 312.6868 -15512.5824 -15513.8325 313.5054 PRESSURE: 320750 0 0 0 0 0 0 0 0 0 GPRESSURE: 320750 0 0 0 0 0 0 0 0 0 PRESSAVG: 320750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320750 0 0 0 0 0 0 0 0 0 ENERGY: 320750 223.6240 714.1587 293.6678 42.5184 -22671.3661 1482.4256 4.7525 0.0000 4377.4384 -15532.7808 315.5235 -15514.7719 -15513.9193 312.4525 PRESSURE: 320800 0 0 0 0 0 0 0 0 0 GPRESSURE: 320800 0 0 0 0 0 0 0 0 0 PRESSAVG: 320800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320800 0 0 0 0 0 0 0 0 0 ENERGY: 320800 201.9054 733.8659 301.3558 46.6433 -22938.3286 1700.6027 6.5284 0.0000 4415.4902 -15531.9368 318.2662 -15513.5371 -15513.9144 316.4716 PRESSURE: 320850 0 0 0 0 0 0 0 0 0 GPRESSURE: 320850 0 0 0 0 0 0 0 0 0 PRESSAVG: 320850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320850 0 0 0 0 0 0 0 0 0 ENERGY: 320850 234.5490 690.1161 286.8446 53.5491 -22815.9453 1646.7177 2.9703 0.0000 4369.1124 -15532.0861 314.9234 -15513.6323 -15513.5006 315.4991 PRESSURE: 320900 0 0 0 0 0 0 0 0 0 GPRESSURE: 320900 0 0 0 0 0 0 0 0 0 PRESSAVG: 320900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320900 0 0 0 0 0 0 0 0 0 ENERGY: 320900 239.8851 705.0344 285.5652 44.5183 -22767.9084 1594.4755 3.2794 0.0000 4361.5699 -15533.5807 314.3797 -15515.7160 -15513.8093 312.4067 PRESSURE: 320950 0 0 0 0 0 0 0 0 0 GPRESSURE: 320950 0 0 0 0 0 0 0 0 0 PRESSAVG: 320950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320950 0 0 0 0 0 0 0 0 0 ENERGY: 320950 234.7473 711.5493 289.4484 36.7514 -22903.3275 1729.0369 1.7774 0.0000 4367.5705 -15532.4464 314.8122 -15514.1585 -15514.0799 315.5345 PRESSURE: 321000 0 0 0 0 0 0 0 0 0 GPRESSURE: 321000 0 0 0 0 0 0 0 0 0 PRESSAVG: 321000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321000 0 0 0 0 0 0 0 0 0 TIMING: 321000 CPU: 45590.1, 0.141189/step Wall: 45640.7, 0.141169/step, 7.01923 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 321000 256.9549 703.8394 308.6871 50.0511 -23033.1452 1751.6032 4.3064 0.0000 4424.8679 -15532.8351 318.9422 -15514.4638 -15514.0120 318.9209 PRESSURE: 321050 0 0 0 0 0 0 0 0 0 GPRESSURE: 321050 0 0 0 0 0 0 0 0 0 PRESSAVG: 321050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321050 0 0 0 0 0 0 0 0 0 ENERGY: 321050 227.9424 712.7892 298.9508 42.5190 -22694.7138 1524.6220 3.3376 0.0000 4351.5367 -15533.0161 313.6565 -15515.0481 -15513.5399 315.2248 PRESSURE: 321100 0 0 0 0 0 0 0 0 0 GPRESSURE: 321100 0 0 0 0 0 0 0 0 0 PRESSAVG: 321100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321100 0 0 0 0 0 0 0 0 0 ENERGY: 321100 248.3789 740.0168 284.9286 41.4615 -22763.6548 1564.8955 3.8621 0.0000 4347.5041 -15532.6074 313.3658 -15514.5460 -15513.7668 312.5609 PRESSURE: 321150 0 0 0 0 0 0 0 0 0 GPRESSURE: 321150 0 0 0 0 0 0 0 0 0 PRESSAVG: 321150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321150 0 0 0 0 0 0 0 0 0 ENERGY: 321150 219.2297 710.5521 298.7823 37.2328 -22817.8299 1661.2854 7.7478 0.0000 4351.4934 -15531.5064 313.6534 -15513.1345 -15513.6692 312.0823 PRESSURE: 321200 0 0 0 0 0 0 0 0 0 GPRESSURE: 321200 0 0 0 0 0 0 0 0 0 PRESSAVG: 321200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321200 0 0 0 0 0 0 0 0 0 ENERGY: 321200 235.9969 719.6827 307.5347 48.3392 -22836.4129 1630.9075 3.2178 0.0000 4358.5094 -15532.2248 314.1591 -15513.8761 -15513.9430 314.5462 PRESSURE: 321250 0 0 0 0 0 0 0 0 0 GPRESSURE: 321250 0 0 0 0 0 0 0 0 0 PRESSAVG: 321250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321250 0 0 0 0 0 0 0 0 0 ENERGY: 321250 245.0622 691.3682 311.2036 46.8885 -22786.0169 1609.4745 3.5669 0.0000 4345.0991 -15533.3540 313.1925 -15515.5694 -15513.7235 311.2371 PRESSURE: 321300 0 0 0 0 0 0 0 0 0 GPRESSURE: 321300 0 0 0 0 0 0 0 0 0 PRESSAVG: 321300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321300 0 0 0 0 0 0 0 0 0 ENERGY: 321300 241.9553 713.9387 301.5390 49.1411 -22663.1033 1485.9962 5.3783 0.0000 4332.9459 -15532.2088 312.3165 -15514.1953 -15513.6046 312.9567 PRESSURE: 321350 0 0 0 0 0 0 0 0 0 GPRESSURE: 321350 0 0 0 0 0 0 0 0 0 PRESSAVG: 321350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321350 0 0 0 0 0 0 0 0 0 ENERGY: 321350 231.9290 725.1375 300.6281 37.2875 -22765.6829 1597.1995 2.9845 0.0000 4338.0419 -15532.4749 312.6838 -15514.5465 -15513.7971 312.2369 PRESSURE: 321400 0 0 0 0 0 0 0 0 0 GPRESSURE: 321400 0 0 0 0 0 0 0 0 0 PRESSAVG: 321400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321400 0 0 0 0 0 0 0 0 0 ENERGY: 321400 231.7440 704.8400 306.2181 43.3755 -22821.8408 1609.9690 2.1464 0.0000 4391.1796 -15532.3682 316.5139 -15514.3920 -15513.6968 312.0231 PRESSURE: 321450 0 0 0 0 0 0 0 0 0 GPRESSURE: 321450 0 0 0 0 0 0 0 0 0 PRESSAVG: 321450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321450 0 0 0 0 0 0 0 0 0 ENERGY: 321450 229.9827 680.2628 301.0730 36.7636 -22766.2838 1590.6679 2.9404 0.0000 4390.6747 -15533.9187 316.4775 -15516.3138 -15514.0602 314.9908 PRESSURE: 321500 0 0 0 0 0 0 0 0 0 GPRESSURE: 321500 0 0 0 0 0 0 0 0 0 PRESSAVG: 321500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321500 0 0 0 0 0 0 0 0 0 TIMING: 321500 CPU: 45661, 0.141794/step Wall: 45711.6, 0.141775/step, 7.02969 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 321500 238.6601 700.9305 299.9745 46.9422 -22781.3475 1633.0731 2.2322 0.0000 4327.9884 -15531.5466 311.9592 -15512.8024 -15514.2450 311.1960 PRESSURE: 321550 0 0 0 0 0 0 0 0 0 GPRESSURE: 321550 0 0 0 0 0 0 0 0 0 PRESSAVG: 321550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321550 0 0 0 0 0 0 0 0 0 ENERGY: 321550 230.9513 730.0523 305.5022 39.2767 -22627.6070 1471.0559 5.7496 0.0000 4311.9789 -15533.0401 310.8052 -15514.9837 -15513.6617 312.7251 PRESSURE: 321600 0 0 0 0 0 0 0 0 0 GPRESSURE: 321600 0 0 0 0 0 0 0 0 0 PRESSAVG: 321600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321600 0 0 0 0 0 0 0 0 0 ENERGY: 321600 261.5187 722.3692 296.0958 38.1864 -22693.8790 1555.2272 0.6998 0.0000 4287.1138 -15532.6680 309.0129 -15514.7196 -15513.8162 310.6352 PRESSURE: 321650 0 0 0 0 0 0 0 0 0 GPRESSURE: 321650 0 0 0 0 0 0 0 0 0 PRESSAVG: 321650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321650 0 0 0 0 0 0 0 0 0 ENERGY: 321650 249.6558 661.1278 299.5607 36.2471 -22779.0497 1654.2448 2.0073 0.0000 4343.3041 -15532.9020 313.0631 -15514.9103 -15514.0952 312.8975 PRESSURE: 321700 0 0 0 0 0 0 0 0 0 GPRESSURE: 321700 0 0 0 0 0 0 0 0 0 PRESSAVG: 321700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321700 0 0 0 0 0 0 0 0 0 ENERGY: 321700 214.1954 708.5810 310.3588 47.6043 -22685.8627 1567.7894 7.0342 0.0000 4297.9905 -15532.3092 309.7969 -15514.0580 -15513.7108 313.1067 PRESSURE: 321750 0 0 0 0 0 0 0 0 0 GPRESSURE: 321750 0 0 0 0 0 0 0 0 0 PRESSAVG: 321750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321750 0 0 0 0 0 0 0 0 0 ENERGY: 321750 252.3625 718.5367 302.9641 55.4902 -22746.0679 1564.3713 5.3231 0.0000 4315.6783 -15531.3417 311.0718 -15512.7896 -15513.8392 310.5282 PRESSURE: 321800 0 0 0 0 0 0 0 0 0 GPRESSURE: 321800 0 0 0 0 0 0 0 0 0 PRESSAVG: 321800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321800 0 0 0 0 0 0 0 0 0 ENERGY: 321800 235.5702 706.5549 310.9624 41.4581 -22923.0656 1698.8177 3.0685 0.0000 4393.5002 -15533.1335 316.6812 -15515.0666 -15513.9017 315.9152 PRESSURE: 321850 0 0 0 0 0 0 0 0 0 GPRESSURE: 321850 0 0 0 0 0 0 0 0 0 PRESSAVG: 321850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321850 0 0 0 0 0 0 0 0 0 ENERGY: 321850 234.3255 681.0848 277.8887 36.4433 -22773.2544 1600.5841 4.1288 0.0000 4407.1633 -15531.6359 317.6660 -15513.2255 -15513.4068 317.0889 PRESSURE: 321900 0 0 0 0 0 0 0 0 0 GPRESSURE: 321900 0 0 0 0 0 0 0 0 0 PRESSAVG: 321900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321900 0 0 0 0 0 0 0 0 0 ENERGY: 321900 253.8536 672.3475 304.3426 43.3019 -22836.6562 1671.9971 6.6995 0.0000 4351.8194 -15532.2947 313.6769 -15513.8821 -15513.9587 314.7143 PRESSURE: 321950 0 0 0 0 0 0 0 0 0 GPRESSURE: 321950 0 0 0 0 0 0 0 0 0 PRESSAVG: 321950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321950 0 0 0 0 0 0 0 0 0 ENERGY: 321950 230.2836 703.6020 299.4567 44.9751 -22635.9453 1471.4912 2.4053 0.0000 4351.6439 -15532.0876 313.6642 -15513.6529 -15513.6737 313.2493 PRESSURE: 322000 0 0 0 0 0 0 0 0 0 GPRESSURE: 322000 0 0 0 0 0 0 0 0 0 PRESSAVG: 322000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322000 0 0 0 0 0 0 0 0 0 TIMING: 322000 CPU: 45731.7, 0.141389/step Wall: 45782.3, 0.141369/step, 6.98991 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 322000 220.4558 719.0567 284.8099 38.2886 -22802.7016 1652.5590 3.3152 0.0000 4352.1463 -15532.0701 313.7004 -15513.7164 -15513.7357 313.0404 PRESSURE: 322050 0 0 0 0 0 0 0 0 0 GPRESSURE: 322050 0 0 0 0 0 0 0 0 0 PRESSAVG: 322050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322050 0 0 0 0 0 0 0 0 0 ENERGY: 322050 238.5416 712.0591 277.8691 42.1735 -22811.2824 1651.8015 6.3490 0.0000 4351.2338 -15531.2548 313.6347 -15512.4431 -15513.6936 315.6002 PRESSURE: 322100 0 0 0 0 0 0 0 0 0 GPRESSURE: 322100 0 0 0 0 0 0 0 0 0 PRESSAVG: 322100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322100 0 0 0 0 0 0 0 0 0 ENERGY: 322100 216.6441 676.4775 292.4359 39.4062 -22836.1598 1659.4670 3.3285 0.0000 4414.8027 -15533.5979 318.2167 -15515.6640 -15514.0074 317.3436 PRESSURE: 322150 0 0 0 0 0 0 0 0 0 GPRESSURE: 322150 0 0 0 0 0 0 0 0 0 PRESSAVG: 322150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322150 0 0 0 0 0 0 0 0 0 ENERGY: 322150 228.4088 687.6460 307.7407 39.6128 -22752.9970 1638.0159 4.7670 0.0000 4313.8319 -15532.9738 310.9388 -15514.8395 -15513.8929 311.6519 PRESSURE: 322200 0 0 0 0 0 0 0 0 0 GPRESSURE: 322200 0 0 0 0 0 0 0 0 0 PRESSAVG: 322200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322200 0 0 0 0 0 0 0 0 0 ENERGY: 322200 231.1403 725.6713 301.0204 38.8148 -22800.7264 1618.3399 7.5352 0.0000 4347.1619 -15531.0426 313.3412 -15512.1060 -15513.9656 314.3789 PRESSURE: 322250 0 0 0 0 0 0 0 0 0 GPRESSURE: 322250 0 0 0 0 0 0 0 0 0 PRESSAVG: 322250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322250 0 0 0 0 0 0 0 0 0 ENERGY: 322250 238.8213 664.1446 307.0403 42.5023 -22891.1679 1687.3138 5.7655 0.0000 4412.4297 -15533.1505 318.0456 -15515.1729 -15513.5056 317.2139 PRESSURE: 322300 0 0 0 0 0 0 0 0 0 GPRESSURE: 322300 0 0 0 0 0 0 0 0 0 PRESSAVG: 322300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322300 0 0 0 0 0 0 0 0 0 ENERGY: 322300 227.9311 728.2785 304.1332 42.6564 -22849.3283 1665.7134 5.2192 0.0000 4344.7227 -15530.6738 313.1654 -15511.9537 -15513.6383 317.2177 PRESSURE: 322350 0 0 0 0 0 0 0 0 0 GPRESSURE: 322350 0 0 0 0 0 0 0 0 0 PRESSAVG: 322350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322350 0 0 0 0 0 0 0 0 0 ENERGY: 322350 248.8523 704.1095 278.5798 41.0092 -22718.4767 1580.1506 2.8805 0.0000 4331.7256 -15531.1692 312.2285 -15512.8868 -15513.3209 314.3029 PRESSURE: 322400 0 0 0 0 0 0 0 0 0 GPRESSURE: 322400 0 0 0 0 0 0 0 0 0 PRESSAVG: 322400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322400 0 0 0 0 0 0 0 0 0 ENERGY: 322400 249.7593 714.4155 309.5330 36.9409 -22723.0443 1540.4559 3.5666 0.0000 4336.6535 -15531.7196 312.5837 -15513.7384 -15513.2814 317.6304 PRESSURE: 322450 0 0 0 0 0 0 0 0 0 GPRESSURE: 322450 0 0 0 0 0 0 0 0 0 PRESSAVG: 322450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322450 0 0 0 0 0 0 0 0 0 ENERGY: 322450 233.6571 704.8007 284.7427 45.6754 -22677.6089 1498.3056 4.2164 0.0000 4374.6936 -15531.5173 315.3256 -15513.3869 -15513.8464 314.4535 PRESSURE: 322500 0 0 0 0 0 0 0 0 0 GPRESSURE: 322500 0 0 0 0 0 0 0 0 0 PRESSAVG: 322500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322500 0 0 0 0 0 0 0 0 0 TIMING: 322500 CPU: 45802.7, 0.141886/step Wall: 45853.6, 0.142536/step, 7.02783 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 322500 239.7045 702.2142 294.4115 47.3633 -22750.5738 1601.2038 4.6206 0.0000 4329.2620 -15531.7938 312.0510 -15513.7367 -15513.3931 314.6386 PRESSURE: 322550 0 0 0 0 0 0 0 0 0 GPRESSURE: 322550 0 0 0 0 0 0 0 0 0 PRESSAVG: 322550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322550 0 0 0 0 0 0 0 0 0 ENERGY: 322550 216.3039 711.8450 293.4107 37.5249 -22829.7134 1598.5200 6.4432 0.0000 4433.8574 -15531.8083 319.5901 -15513.9496 -15513.1897 314.5176 PRESSURE: 322600 0 0 0 0 0 0 0 0 0 GPRESSURE: 322600 0 0 0 0 0 0 0 0 0 PRESSAVG: 322600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322600 0 0 0 0 0 0 0 0 0 ENERGY: 322600 245.2562 680.1424 294.4911 42.2930 -22828.0394 1660.7584 5.4351 0.0000 4369.0586 -15530.6045 314.9195 -15512.0714 -15513.9771 316.4193 PRESSURE: 322650 0 0 0 0 0 0 0 0 0 GPRESSURE: 322650 0 0 0 0 0 0 0 0 0 PRESSAVG: 322650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322650 0 0 0 0 0 0 0 0 0 ENERGY: 322650 221.4898 723.2923 305.9772 31.7962 -22819.1424 1586.1709 3.2611 0.0000 4414.7563 -15532.3985 318.2133 -15514.6073 -15513.6816 319.5612 PRESSURE: 322700 0 0 0 0 0 0 0 0 0 GPRESSURE: 322700 0 0 0 0 0 0 0 0 0 PRESSAVG: 322700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322700 0 0 0 0 0 0 0 0 0 ENERGY: 322700 224.5590 712.0257 311.1596 37.3973 -22879.6013 1726.2084 4.7874 0.0000 4332.6505 -15530.8133 312.2952 -15512.2939 -15513.3645 315.9447 PRESSURE: 322750 0 0 0 0 0 0 0 0 0 GPRESSURE: 322750 0 0 0 0 0 0 0 0 0 PRESSAVG: 322750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322750 0 0 0 0 0 0 0 0 0 ENERGY: 322750 229.2093 669.3852 279.2904 33.9277 -22771.7162 1616.2573 7.0415 0.0000 4403.6580 -15532.9469 317.4134 -15515.2847 -15513.3677 316.6064 PRESSURE: 322800 0 0 0 0 0 0 0 0 0 GPRESSURE: 322800 0 0 0 0 0 0 0 0 0 PRESSAVG: 322800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322800 0 0 0 0 0 0 0 0 0 ENERGY: 322800 231.6168 717.7187 308.8231 45.1102 -22808.9934 1627.9291 1.2156 0.0000 4345.1982 -15531.3816 313.1996 -15513.0234 -15513.4327 316.3582 PRESSURE: 322850 0 0 0 0 0 0 0 0 0 GPRESSURE: 322850 0 0 0 0 0 0 0 0 0 PRESSAVG: 322850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322850 0 0 0 0 0 0 0 0 0 ENERGY: 322850 249.9346 692.2815 311.0541 48.2677 -22741.7211 1560.8095 2.8939 0.0000 4345.7758 -15530.7040 313.2413 -15512.3397 -15513.2867 315.4303 PRESSURE: 322900 0 0 0 0 0 0 0 0 0 GPRESSURE: 322900 0 0 0 0 0 0 0 0 0 PRESSAVG: 322900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322900 0 0 0 0 0 0 0 0 0 ENERGY: 322900 234.0788 691.4749 291.3773 39.7729 -22783.9997 1644.2645 4.8896 0.0000 4347.1722 -15530.9696 313.3419 -15512.7456 -15513.4483 313.8442 PRESSURE: 322950 0 0 0 0 0 0 0 0 0 GPRESSURE: 322950 0 0 0 0 0 0 0 0 0 PRESSAVG: 322950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322950 0 0 0 0 0 0 0 0 0 ENERGY: 322950 238.1803 699.2811 301.3690 41.5540 -22767.1080 1580.4638 2.5876 0.0000 4372.0941 -15531.5782 315.1383 -15513.3711 -15513.4889 315.1025 PRESSURE: 323000 0 0 0 0 0 0 0 0 0 GPRESSURE: 323000 0 0 0 0 0 0 0 0 0 PRESSAVG: 323000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323000 0 0 0 0 0 0 0 0 0 TIMING: 323000 CPU: 45873.8, 0.142304/step Wall: 45924.7, 0.142283/step, 6.99558 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 323000 227.3362 745.0608 300.6293 32.7702 -22835.2892 1577.0385 4.6596 0.0000 4415.2966 -15532.4981 318.2523 -15514.4748 -15514.0461 314.2416 PRESSURE: 323050 0 0 0 0 0 0 0 0 0 GPRESSURE: 323050 0 0 0 0 0 0 0 0 0 PRESSAVG: 323050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323050 0 0 0 0 0 0 0 0 0 ENERGY: 323050 233.6700 707.1830 294.8714 40.3832 -22877.5032 1683.5323 3.6801 0.0000 4383.0476 -15531.1356 315.9278 -15512.2819 -15513.8852 315.5555 PRESSURE: 323100 0 0 0 0 0 0 0 0 0 GPRESSURE: 323100 0 0 0 0 0 0 0 0 0 PRESSAVG: 323100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323100 0 0 0 0 0 0 0 0 0 ENERGY: 323100 234.4204 732.9216 287.1646 34.4278 -22705.9418 1549.1097 6.4197 0.0000 4330.5782 -15530.8997 312.1458 -15512.2567 -15513.2988 316.0758 PRESSURE: 323150 0 0 0 0 0 0 0 0 0 GPRESSURE: 323150 0 0 0 0 0 0 0 0 0 PRESSAVG: 323150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323150 0 0 0 0 0 0 0 0 0 ENERGY: 323150 231.7513 700.1196 289.8759 34.2623 -22671.8991 1516.4137 8.9910 0.0000 4359.1866 -15531.2986 314.2079 -15512.9397 -15513.2849 314.1123 PRESSURE: 323200 0 0 0 0 0 0 0 0 0 GPRESSURE: 323200 0 0 0 0 0 0 0 0 0 PRESSAVG: 323200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323200 0 0 0 0 0 0 0 0 0 ENERGY: 323200 240.8663 700.0471 292.7331 38.8383 -22717.1933 1576.9930 3.6547 0.0000 4332.8721 -15531.1887 312.3112 -15512.5873 -15513.8668 313.8817 PRESSURE: 323250 0 0 0 0 0 0 0 0 0 GPRESSURE: 323250 0 0 0 0 0 0 0 0 0 PRESSAVG: 323250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323250 0 0 0 0 0 0 0 0 0 ENERGY: 323250 241.6179 697.5265 290.6309 39.4889 -22786.8113 1625.2134 2.7596 0.0000 4356.1104 -15533.4636 313.9862 -15515.5797 -15513.8732 313.7766 PRESSURE: 323300 0 0 0 0 0 0 0 0 0 GPRESSURE: 323300 0 0 0 0 0 0 0 0 0 PRESSAVG: 323300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323300 0 0 0 0 0 0 0 0 0 ENERGY: 323300 259.7161 692.0685 291.8958 38.3655 -22859.1447 1654.1333 4.3093 0.0000 4386.4642 -15532.1920 316.1741 -15513.8538 -15513.7685 313.1085 PRESSURE: 323350 0 0 0 0 0 0 0 0 0 GPRESSURE: 323350 0 0 0 0 0 0 0 0 0 PRESSAVG: 323350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323350 0 0 0 0 0 0 0 0 0 ENERGY: 323350 225.5730 717.7050 299.5618 42.4196 -22788.9577 1658.5110 3.4126 0.0000 4310.3773 -15531.3974 310.6898 -15513.0432 -15512.8488 315.0169 PRESSURE: 323400 0 0 0 0 0 0 0 0 0 GPRESSURE: 323400 0 0 0 0 0 0 0 0 0 PRESSAVG: 323400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323400 0 0 0 0 0 0 0 0 0 ENERGY: 323400 235.0643 682.6164 308.3182 43.8566 -22628.6623 1534.4072 4.5737 0.0000 4288.5525 -15531.2734 309.1166 -15512.8930 -15513.6928 313.5584 PRESSURE: 323450 0 0 0 0 0 0 0 0 0 GPRESSURE: 323450 0 0 0 0 0 0 0 0 0 PRESSAVG: 323450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323450 0 0 0 0 0 0 0 0 0 ENERGY: 323450 232.1106 685.2472 290.0531 39.9214 -22675.2287 1560.9867 2.8649 0.0000 4332.3934 -15531.6514 312.2767 -15513.3307 -15513.8564 312.6977 PRESSURE: 323500 0 0 0 0 0 0 0 0 0 GPRESSURE: 323500 0 0 0 0 0 0 0 0 0 PRESSAVG: 323500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323500 0 0 0 0 0 0 0 0 0 TIMING: 323500 CPU: 45944.7, 0.14186/step Wall: 45995.7, 0.141858/step, 6.95498 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 323500 241.7846 692.4067 306.1718 41.0261 -22742.8729 1577.0933 3.9131 0.0000 4348.4362 -15532.0411 313.4330 -15514.3188 -15513.1613 313.6820 PRESSURE: 323550 0 0 0 0 0 0 0 0 0 GPRESSURE: 323550 0 0 0 0 0 0 0 0 0 PRESSAVG: 323550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323550 0 0 0 0 0 0 0 0 0 ENERGY: 323550 210.8032 724.7597 297.8160 38.7768 -22730.1930 1556.1516 7.3218 0.0000 4363.8780 -15530.6859 314.5461 -15512.5578 -15513.6102 313.3343 PRESSURE: 323600 0 0 0 0 0 0 0 0 0 GPRESSURE: 323600 0 0 0 0 0 0 0 0 0 PRESSAVG: 323600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323600 0 0 0 0 0 0 0 0 0 ENERGY: 323600 228.6343 693.9357 291.8760 41.5403 -22846.9306 1646.7359 5.1722 0.0000 4406.2841 -15532.7522 317.6027 -15515.2614 -15513.4697 316.3755 PRESSURE: 323650 0 0 0 0 0 0 0 0 0 GPRESSURE: 323650 0 0 0 0 0 0 0 0 0 PRESSAVG: 323650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323650 0 0 0 0 0 0 0 0 0 ENERGY: 323650 233.3192 681.3415 286.7818 45.4301 -22596.4338 1450.8223 2.6975 0.0000 4362.9622 -15533.0792 314.4800 -15515.7905 -15513.4683 316.5926 PRESSURE: 323700 0 0 0 0 0 0 0 0 0 GPRESSURE: 323700 0 0 0 0 0 0 0 0 0 PRESSAVG: 323700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323700 0 0 0 0 0 0 0 0 0 ENERGY: 323700 227.7804 691.3008 299.9154 36.9637 -22786.7747 1552.9268 7.0979 0.0000 4438.9708 -15531.8189 319.9587 -15513.8024 -15513.6831 315.1621 PRESSURE: 323750 0 0 0 0 0 0 0 0 0 GPRESSURE: 323750 0 0 0 0 0 0 0 0 0 PRESSAVG: 323750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323750 0 0 0 0 0 0 0 0 0 ENERGY: 323750 235.7396 711.6943 293.6667 31.3975 -22770.0746 1616.3588 1.5636 0.0000 4348.9447 -15530.7093 313.4697 -15512.2232 -15513.5717 316.6041 PRESSURE: 323800 0 0 0 0 0 0 0 0 0 GPRESSURE: 323800 0 0 0 0 0 0 0 0 0 PRESSAVG: 323800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323800 0 0 0 0 0 0 0 0 0 ENERGY: 323800 225.7731 695.7788 287.4562 43.9416 -22791.2453 1593.8392 5.3431 0.0000 4407.1283 -15531.9850 317.6635 -15514.0271 -15513.7285 315.3591 PRESSURE: 323850 0 0 0 0 0 0 0 0 0 GPRESSURE: 323850 0 0 0 0 0 0 0 0 0 PRESSAVG: 323850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323850 0 0 0 0 0 0 0 0 0 ENERGY: 323850 236.6437 695.2153 297.2541 37.7188 -22750.3376 1531.8460 3.6671 0.0000 4415.2684 -15532.7242 318.2503 -15514.6781 -15514.1948 314.9486 PRESSURE: 323900 0 0 0 0 0 0 0 0 0 GPRESSURE: 323900 0 0 0 0 0 0 0 0 0 PRESSAVG: 323900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323900 0 0 0 0 0 0 0 0 0 ENERGY: 323900 229.1062 673.8675 284.6510 41.0006 -22779.5085 1644.6163 4.8106 0.0000 4368.4671 -15532.9892 314.8768 -15514.7987 -15514.2431 316.0296 PRESSURE: 323950 0 0 0 0 0 0 0 0 0 GPRESSURE: 323950 0 0 0 0 0 0 0 0 0 PRESSAVG: 323950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323950 0 0 0 0 0 0 0 0 0 ENERGY: 323950 235.5133 737.3970 302.4075 36.9636 -22727.1722 1543.4208 3.6045 0.0000 4336.4861 -15531.3795 312.5717 -15512.4639 -15514.1661 311.2537 PRESSURE: 324000 0 0 0 0 0 0 0 0 0 GPRESSURE: 324000 0 0 0 0 0 0 0 0 0 PRESSAVG: 324000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324000 0 0 0 0 0 0 0 0 0 TIMING: 324000 CPU: 46015.8, 0.14211/step Wall: 46066.7, 0.142091/step, 6.94667 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 324000 228.9647 697.4388 304.1439 43.0125 -22868.6384 1685.6049 5.9064 0.0000 4370.4620 -15533.1053 315.0206 -15514.5713 -15513.9660 314.3281 PRESSURE: 324050 0 0 0 0 0 0 0 0 0 GPRESSURE: 324050 0 0 0 0 0 0 0 0 0 PRESSAVG: 324050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324050 0 0 0 0 0 0 0 0 0 ENERGY: 324050 241.9618 685.5425 293.7136 39.4517 -22914.8196 1644.3818 7.4398 0.0000 4468.7208 -15533.6077 322.1031 -15515.2356 -15513.6974 316.8053 PRESSURE: 324100 0 0 0 0 0 0 0 0 0 GPRESSURE: 324100 0 0 0 0 0 0 0 0 0 PRESSAVG: 324100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324100 0 0 0 0 0 0 0 0 0 ENERGY: 324100 249.9706 744.8711 293.9372 45.8121 -22723.7132 1533.4945 3.3652 0.0000 4320.7251 -15531.5373 311.4356 -15512.7541 -15513.3823 314.6919 PRESSURE: 324150 0 0 0 0 0 0 0 0 0 GPRESSURE: 324150 0 0 0 0 0 0 0 0 0 PRESSAVG: 324150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324150 0 0 0 0 0 0 0 0 0 ENERGY: 324150 250.9724 677.8941 313.3901 36.0304 -22747.2641 1623.1311 2.8578 0.0000 4310.8541 -15532.1340 310.7241 -15513.7037 -15513.3910 313.1193 PRESSURE: 324200 0 0 0 0 0 0 0 0 0 GPRESSURE: 324200 0 0 0 0 0 0 0 0 0 PRESSAVG: 324200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324200 0 0 0 0 0 0 0 0 0 ENERGY: 324200 245.9139 664.7297 305.9863 40.7357 -22774.7496 1600.1409 1.2633 0.0000 4381.6539 -15534.3259 315.8273 -15516.5149 -15513.6698 313.5882 PRESSURE: 324250 0 0 0 0 0 0 0 0 0 GPRESSURE: 324250 0 0 0 0 0 0 0 0 0 PRESSAVG: 324250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324250 0 0 0 0 0 0 0 0 0 ENERGY: 324250 225.2534 731.0216 278.6247 37.2753 -22811.1352 1643.8342 3.3005 0.0000 4359.2477 -15532.5778 314.2123 -15514.2249 -15513.9691 315.4835 PRESSURE: 324300 0 0 0 0 0 0 0 0 0 GPRESSURE: 324300 0 0 0 0 0 0 0 0 0 PRESSAVG: 324300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324300 0 0 0 0 0 0 0 0 0 ENERGY: 324300 240.0242 719.7155 309.9103 36.6003 -22817.8265 1611.9402 4.0585 0.0000 4363.0476 -15532.5300 314.4862 -15514.0693 -15513.6283 314.4821 PRESSURE: 324350 0 0 0 0 0 0 0 0 0 GPRESSURE: 324350 0 0 0 0 0 0 0 0 0 PRESSAVG: 324350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324350 0 0 0 0 0 0 0 0 0 ENERGY: 324350 219.5025 695.4207 303.8380 47.1241 -22773.3742 1627.4204 4.8857 0.0000 4343.4049 -15531.7778 313.0704 -15513.2762 -15513.2706 315.2998 PRESSURE: 324400 0 0 0 0 0 0 0 0 0 GPRESSURE: 324400 0 0 0 0 0 0 0 0 0 PRESSAVG: 324400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324400 0 0 0 0 0 0 0 0 0 ENERGY: 324400 230.6998 697.2001 305.1481 41.0511 -22701.9971 1561.6737 5.6605 0.0000 4328.4992 -15532.0645 311.9960 -15513.5059 -15513.8297 313.9870 PRESSURE: 324450 0 0 0 0 0 0 0 0 0 GPRESSURE: 324450 0 0 0 0 0 0 0 0 0 PRESSAVG: 324450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324450 0 0 0 0 0 0 0 0 0 ENERGY: 324450 238.1833 698.3012 284.6384 34.0984 -22847.8162 1654.3798 2.1082 0.0000 4403.7005 -15532.4064 317.4164 -15514.0894 -15513.4636 314.7848 PRESSURE: 324500 0 0 0 0 0 0 0 0 0 GPRESSURE: 324500 0 0 0 0 0 0 0 0 0 PRESSAVG: 324500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324500 0 0 0 0 0 0 0 0 0 TIMING: 324500 CPU: 46087.1, 0.142596/step Wall: 46138.3, 0.143225/step, 6.9822 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 324500 214.4946 707.9199 300.4698 42.1268 -22741.6488 1616.0050 3.4299 0.0000 4326.8044 -15530.3986 311.8738 -15511.6002 -15513.4522 315.0510 PRESSURE: 324550 0 0 0 0 0 0 0 0 0 GPRESSURE: 324550 0 0 0 0 0 0 0 0 0 PRESSAVG: 324550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324550 0 0 0 0 0 0 0 0 0 ENERGY: 324550 249.7171 693.7309 296.6058 46.1553 -22794.8354 1621.9972 5.9233 0.0000 4348.5962 -15532.1097 313.4446 -15513.6516 -15514.0227 312.9426 PRESSURE: 324600 0 0 0 0 0 0 0 0 0 GPRESSURE: 324600 0 0 0 0 0 0 0 0 0 PRESSAVG: 324600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324600 0 0 0 0 0 0 0 0 0 ENERGY: 324600 223.9669 716.8337 291.2582 37.4194 -22652.5538 1492.3855 5.8390 0.0000 4352.7846 -15532.0665 313.7465 -15514.0613 -15513.2512 312.6046 PRESSURE: 324650 0 0 0 0 0 0 0 0 0 GPRESSURE: 324650 0 0 0 0 0 0 0 0 0 PRESSAVG: 324650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324650 0 0 0 0 0 0 0 0 0 ENERGY: 324650 234.2037 717.1074 297.5344 38.6576 -22774.3295 1588.9144 2.3528 0.0000 4363.9857 -15531.5734 314.5538 -15513.3010 -15513.9946 311.5847 PRESSURE: 324700 0 0 0 0 0 0 0 0 0 GPRESSURE: 324700 0 0 0 0 0 0 0 0 0 PRESSAVG: 324700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324700 0 0 0 0 0 0 0 0 0 ENERGY: 324700 228.2942 701.0820 298.5804 46.7726 -22736.8668 1569.9746 1.7238 0.0000 4357.4508 -15532.9885 314.0828 -15515.3074 -15513.4890 312.9722 PRESSURE: 324750 0 0 0 0 0 0 0 0 0 GPRESSURE: 324750 0 0 0 0 0 0 0 0 0 PRESSAVG: 324750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324750 0 0 0 0 0 0 0 0 0 ENERGY: 324750 244.8943 713.2512 297.2060 41.6416 -22737.4626 1602.1764 7.3135 0.0000 4300.8428 -15530.1368 310.0025 -15511.5830 -15513.5232 314.1554 PRESSURE: 324800 0 0 0 0 0 0 0 0 0 GPRESSURE: 324800 0 0 0 0 0 0 0 0 0 PRESSAVG: 324800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324800 0 0 0 0 0 0 0 0 0 ENERGY: 324800 239.5751 699.5351 296.1355 46.1652 -22745.9066 1605.4729 9.6455 0.0000 4317.0544 -15532.3230 311.1710 -15514.1848 -15514.0428 313.0570 PRESSURE: 324850 0 0 0 0 0 0 0 0 0 GPRESSURE: 324850 0 0 0 0 0 0 0 0 0 PRESSAVG: 324850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324850 0 0 0 0 0 0 0 0 0 ENERGY: 324850 223.6578 717.2710 319.1435 44.8266 -22663.6641 1468.8815 11.3081 0.0000 4347.1397 -15531.4359 313.3396 -15513.2772 -15513.3097 311.6315 PRESSURE: 324900 0 0 0 0 0 0 0 0 0 GPRESSURE: 324900 0 0 0 0 0 0 0 0 0 PRESSAVG: 324900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324900 0 0 0 0 0 0 0 0 0 ENERGY: 324900 250.5427 684.1655 301.3600 37.2699 -22563.8956 1431.0813 1.9793 0.0000 4325.5743 -15531.9227 311.7851 -15514.0076 -15513.7245 311.6210 PRESSURE: 324950 0 0 0 0 0 0 0 0 0 GPRESSURE: 324950 0 0 0 0 0 0 0 0 0 PRESSAVG: 324950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324950 0 0 0 0 0 0 0 0 0 ENERGY: 324950 235.6747 753.3291 281.7633 39.9002 -22820.3802 1664.4224 2.7725 0.0000 4310.9406 -15531.5774 310.7304 -15513.2587 -15513.8744 311.4129 PRESSURE: 325000 0 0 0 0 0 0 0 0 0 GPRESSURE: 325000 0 0 0 0 0 0 0 0 0 PRESSAVG: 325000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325000 0 0 0 0 0 0 0 0 0 TIMING: 325000 CPU: 46157.8, 0.141486/step Wall: 46209, 0.141466/step, 6.87681 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 325000 245.0538 714.6314 301.2263 47.7858 -22775.2297 1589.8974 2.2545 0.0000 4343.1525 -15531.2280 313.0522 -15512.8059 -15513.4654 312.3064 PRESSURE: 325050 0 0 0 0 0 0 0 0 0 GPRESSURE: 325050 0 0 0 0 0 0 0 0 0 PRESSAVG: 325050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325050 0 0 0 0 0 0 0 0 0 ENERGY: 325050 227.7912 706.8113 294.3012 44.7544 -22801.6929 1663.8157 4.0770 0.0000 4328.8016 -15531.3405 312.0178 -15512.9437 -15513.6208 311.9698 PRESSURE: 325100 0 0 0 0 0 0 0 0 0 GPRESSURE: 325100 0 0 0 0 0 0 0 0 0 PRESSAVG: 325100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325100 0 0 0 0 0 0 0 0 0 ENERGY: 325100 265.6529 701.2006 296.6073 42.0004 -22878.3453 1680.9654 10.2743 0.0000 4350.5671 -15531.0774 313.5866 -15512.4556 -15513.6578 313.2459 PRESSURE: 325150 0 0 0 0 0 0 0 0 0 GPRESSURE: 325150 0 0 0 0 0 0 0 0 0 PRESSAVG: 325150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325150 0 0 0 0 0 0 0 0 0 ENERGY: 325150 244.6486 719.1719 306.6242 43.6690 -22662.2351 1487.5263 2.2823 0.0000 4326.8703 -15531.4425 311.8786 -15513.1308 -15513.4194 316.7195 PRESSURE: 325200 0 0 0 0 0 0 0 0 0 GPRESSURE: 325200 0 0 0 0 0 0 0 0 0 PRESSAVG: 325200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325200 0 0 0 0 0 0 0 0 0 ENERGY: 325200 230.8079 710.8415 291.1576 41.9386 -22843.8180 1683.8422 4.6166 0.0000 4349.2597 -15531.3540 313.4924 -15513.0878 -15513.4524 312.7177 PRESSURE: 325250 0 0 0 0 0 0 0 0 0 GPRESSURE: 325250 0 0 0 0 0 0 0 0 0 PRESSAVG: 325250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325250 0 0 0 0 0 0 0 0 0 ENERGY: 325250 263.9763 702.0468 288.1677 48.3471 -22739.8608 1555.0943 3.8323 0.0000 4347.3467 -15531.0496 313.3545 -15512.6657 -15513.5029 314.1589 PRESSURE: 325300 0 0 0 0 0 0 0 0 0 GPRESSURE: 325300 0 0 0 0 0 0 0 0 0 PRESSAVG: 325300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325300 0 0 0 0 0 0 0 0 0 ENERGY: 325300 236.4494 683.9837 291.9384 39.7147 -22731.0197 1600.0245 3.4034 0.0000 4343.9383 -15531.5674 313.1088 -15513.2295 -15513.4687 315.3707 PRESSURE: 325350 0 0 0 0 0 0 0 0 0 GPRESSURE: 325350 0 0 0 0 0 0 0 0 0 PRESSAVG: 325350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325350 0 0 0 0 0 0 0 0 0 ENERGY: 325350 236.4006 744.7677 283.0055 42.8043 -22767.0139 1630.1492 2.8981 0.0000 4296.6778 -15530.3106 309.7023 -15511.3924 -15513.4475 314.8214 PRESSURE: 325400 0 0 0 0 0 0 0 0 0 GPRESSURE: 325400 0 0 0 0 0 0 0 0 0 PRESSAVG: 325400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325400 0 0 0 0 0 0 0 0 0 ENERGY: 325400 230.5152 706.8468 296.6141 47.0433 -22755.8785 1489.5763 6.6527 0.0000 4444.8896 -15533.7404 320.3853 -15515.8877 -15513.6844 315.6760 PRESSURE: 325450 0 0 0 0 0 0 0 0 0 GPRESSURE: 325450 0 0 0 0 0 0 0 0 0 PRESSAVG: 325450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325450 0 0 0 0 0 0 0 0 0 ENERGY: 325450 237.7746 713.8090 302.8750 35.5798 -22867.2276 1639.6776 3.3326 0.0000 4401.1228 -15533.0561 317.2306 -15514.8397 -15514.2221 314.5744 PRESSURE: 325500 0 0 0 0 0 0 0 0 0 GPRESSURE: 325500 0 0 0 0 0 0 0 0 0 PRESSAVG: 325500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325500 0 0 0 0 0 0 0 0 0 TIMING: 325500 CPU: 46229.3, 0.142824/step Wall: 46280.4, 0.142808/step, 6.92222 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 325500 245.9776 703.2881 298.1019 51.8416 -22844.8129 1542.6413 3.5058 0.0000 4467.4404 -15532.0162 322.0108 -15513.6147 -15513.4359 315.7703 PRESSURE: 325550 0 0 0 0 0 0 0 0 0 GPRESSURE: 325550 0 0 0 0 0 0 0 0 0 PRESSAVG: 325550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325550 0 0 0 0 0 0 0 0 0 ENERGY: 325550 227.4714 725.1636 289.6117 43.7824 -22725.6120 1523.7496 4.3791 0.0000 4379.5011 -15531.9531 315.6722 -15513.6185 -15513.6055 316.2517 PRESSURE: 325600 0 0 0 0 0 0 0 0 0 GPRESSURE: 325600 0 0 0 0 0 0 0 0 0 PRESSAVG: 325600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325600 0 0 0 0 0 0 0 0 0 ENERGY: 325600 224.5787 703.6930 296.9938 51.5325 -22779.7181 1546.0408 3.8940 0.0000 4420.2830 -15532.7023 318.6117 -15514.3519 -15514.1914 314.2428 PRESSURE: 325650 0 0 0 0 0 0 0 0 0 GPRESSURE: 325650 0 0 0 0 0 0 0 0 0 PRESSAVG: 325650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325650 0 0 0 0 0 0 0 0 0 ENERGY: 325650 258.6046 703.7726 310.0694 45.8065 -22829.0947 1538.4418 4.8003 0.0000 4436.0637 -15531.5359 319.7492 -15512.9091 -15513.8269 315.6458 PRESSURE: 325700 0 0 0 0 0 0 0 0 0 GPRESSURE: 325700 0 0 0 0 0 0 0 0 0 PRESSAVG: 325700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325700 0 0 0 0 0 0 0 0 0 ENERGY: 325700 251.6563 715.1921 306.3384 36.2392 -22575.4697 1397.2198 3.5477 0.0000 4333.4451 -15531.8312 312.3525 -15513.7032 -15513.0968 312.8602 PRESSURE: 325750 0 0 0 0 0 0 0 0 0 GPRESSURE: 325750 0 0 0 0 0 0 0 0 0 PRESSAVG: 325750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325750 0 0 0 0 0 0 0 0 0 ENERGY: 325750 230.1328 732.3013 301.6444 40.4840 -22656.0584 1476.8859 5.0970 0.0000 4338.3100 -15531.2031 312.7031 -15512.8787 -15513.5953 309.4756 PRESSURE: 325800 0 0 0 0 0 0 0 0 0 GPRESSURE: 325800 0 0 0 0 0 0 0 0 0 PRESSAVG: 325800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325800 0 0 0 0 0 0 0 0 0 ENERGY: 325800 261.1667 719.2204 280.7848 40.9547 -22843.1845 1656.8157 5.4899 0.0000 4347.2157 -15531.5366 313.3450 -15513.1567 -15513.5753 314.9574 PRESSURE: 325850 0 0 0 0 0 0 0 0 0 GPRESSURE: 325850 0 0 0 0 0 0 0 0 0 PRESSAVG: 325850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325850 0 0 0 0 0 0 0 0 0 ENERGY: 325850 243.0847 724.9736 287.4861 41.1404 -22703.7974 1495.1679 3.3761 0.0000 4375.2775 -15533.2911 315.3677 -15515.4112 -15513.4743 313.2254 PRESSURE: 325900 0 0 0 0 0 0 0 0 0 GPRESSURE: 325900 0 0 0 0 0 0 0 0 0 PRESSAVG: 325900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325900 0 0 0 0 0 0 0 0 0 ENERGY: 325900 232.1270 690.9464 304.9635 47.5866 -22825.5058 1662.5007 6.7206 0.0000 4348.6551 -15532.0058 313.4488 -15513.6385 -15513.5133 312.3215 PRESSURE: 325950 0 0 0 0 0 0 0 0 0 GPRESSURE: 325950 0 0 0 0 0 0 0 0 0 PRESSAVG: 325950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325950 0 0 0 0 0 0 0 0 0 ENERGY: 325950 236.9755 727.2607 296.1054 40.7407 -22845.1227 1634.6305 4.1539 0.0000 4374.1257 -15531.1302 315.2847 -15512.3550 -15513.2614 315.9561 PRESSURE: 326000 0 0 0 0 0 0 0 0 0 GPRESSURE: 326000 0 0 0 0 0 0 0 0 0 PRESSAVG: 326000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326000 0 0 0 0 0 0 0 0 0 TIMING: 326000 CPU: 46300.3, 0.142176/step Wall: 46351.5, 0.142155/step, 6.87082 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 326000 230.2856 668.6512 296.8723 40.3770 -22807.5156 1681.1104 4.3912 0.0000 4354.2384 -15531.5895 313.8512 -15513.1632 -15512.7591 316.1838 PRESSURE: 326050 0 0 0 0 0 0 0 0 0 GPRESSURE: 326050 0 0 0 0 0 0 0 0 0 PRESSAVG: 326050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326050 0 0 0 0 0 0 0 0 0 ENERGY: 326050 260.5287 694.2033 301.0026 36.2632 -22931.0923 1750.8973 1.6278 0.0000 4353.7777 -15532.7917 313.8180 -15514.6664 -15513.6698 314.4790 PRESSURE: 326100 0 0 0 0 0 0 0 0 0 GPRESSURE: 326100 0 0 0 0 0 0 0 0 0 PRESSAVG: 326100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326100 0 0 0 0 0 0 0 0 0 ENERGY: 326100 222.5421 725.8042 295.4950 43.4193 -22865.2985 1680.7821 4.8611 0.0000 4360.8054 -15531.5895 314.3246 -15513.1101 -15513.1952 315.7686 PRESSURE: 326150 0 0 0 0 0 0 0 0 0 GPRESSURE: 326150 0 0 0 0 0 0 0 0 0 PRESSAVG: 326150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326150 0 0 0 0 0 0 0 0 0 ENERGY: 326150 242.0109 701.7193 294.0993 37.8440 -23011.8111 1755.1265 4.9362 0.0000 4443.8145 -15532.2603 320.3078 -15513.7054 -15513.7445 317.5681 PRESSURE: 326200 0 0 0 0 0 0 0 0 0 GPRESSURE: 326200 0 0 0 0 0 0 0 0 0 PRESSAVG: 326200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326200 0 0 0 0 0 0 0 0 0 ENERGY: 326200 226.9772 707.9519 289.2881 42.7739 -22855.7431 1718.9582 2.8606 0.0000 4334.8141 -15532.1191 312.4511 -15513.8434 -15513.1505 315.8175 PRESSURE: 326250 0 0 0 0 0 0 0 0 0 GPRESSURE: 326250 0 0 0 0 0 0 0 0 0 PRESSAVG: 326250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326250 0 0 0 0 0 0 0 0 0 ENERGY: 326250 218.9173 722.1219 297.1268 53.7544 -22704.7645 1565.1680 4.6360 0.0000 4312.3495 -15530.6906 310.8319 -15512.0752 -15512.9466 314.5241 PRESSURE: 326300 0 0 0 0 0 0 0 0 0 GPRESSURE: 326300 0 0 0 0 0 0 0 0 0 PRESSAVG: 326300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326300 0 0 0 0 0 0 0 0 0 ENERGY: 326300 243.5162 715.5642 297.3886 40.2283 -22718.7848 1555.4867 8.1622 0.0000 4326.6555 -15531.7831 311.8631 -15513.4304 -15513.6056 311.1420 PRESSURE: 326350 0 0 0 0 0 0 0 0 0 GPRESSURE: 326350 0 0 0 0 0 0 0 0 0 PRESSAVG: 326350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326350 0 0 0 0 0 0 0 0 0 ENERGY: 326350 239.1222 701.4350 288.9527 41.0305 -22705.1266 1562.2711 5.4512 0.0000 4335.0601 -15531.8037 312.4689 -15513.4822 -15513.7534 312.3409 PRESSURE: 326400 0 0 0 0 0 0 0 0 0 GPRESSURE: 326400 0 0 0 0 0 0 0 0 0 PRESSAVG: 326400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326400 0 0 0 0 0 0 0 0 0 ENERGY: 326400 215.1331 732.1895 292.8785 46.4633 -22729.3923 1543.3861 4.6342 0.0000 4362.0665 -15532.6412 314.4155 -15514.5792 -15513.4620 311.8223 PRESSURE: 326450 0 0 0 0 0 0 0 0 0 GPRESSURE: 326450 0 0 0 0 0 0 0 0 0 PRESSAVG: 326450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326450 0 0 0 0 0 0 0 0 0 ENERGY: 326450 246.6428 724.2823 290.7081 40.2546 -22816.0211 1630.1160 1.3496 0.0000 4351.2848 -15531.3829 313.6383 -15512.5688 -15513.6978 314.7115 PRESSURE: 326500 0 0 0 0 0 0 0 0 0 GPRESSURE: 326500 0 0 0 0 0 0 0 0 0 PRESSAVG: 326500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326500 0 0 0 0 0 0 0 0 0 TIMING: 326500 CPU: 46371.1, 0.141574/step Wall: 46422.6, 0.14222/step, 6.85421 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 326500 256.9565 717.4326 270.4590 39.8377 -22797.2115 1575.3066 2.7253 0.0000 4401.7131 -15532.7807 317.2732 -15514.6167 -15513.3000 315.2587 PRESSURE: 326550 0 0 0 0 0 0 0 0 0 GPRESSURE: 326550 0 0 0 0 0 0 0 0 0 PRESSAVG: 326550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326550 0 0 0 0 0 0 0 0 0 ENERGY: 326550 234.3851 723.0544 285.1680 45.2304 -22892.5244 1707.8504 6.9578 0.0000 4357.1231 -15532.7552 314.0592 -15514.2851 -15513.6923 314.0442 PRESSURE: 326600 0 0 0 0 0 0 0 0 0 GPRESSURE: 326600 0 0 0 0 0 0 0 0 0 PRESSAVG: 326600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326600 0 0 0 0 0 0 0 0 0 ENERGY: 326600 241.7406 729.8141 305.2742 42.4497 -22800.9018 1622.8478 5.9031 0.0000 4321.2582 -15531.6141 311.4740 -15512.7668 -15513.4186 315.5158 PRESSURE: 326650 0 0 0 0 0 0 0 0 0 GPRESSURE: 326650 0 0 0 0 0 0 0 0 0 PRESSAVG: 326650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326650 0 0 0 0 0 0 0 0 0 ENERGY: 326650 236.4291 697.3541 299.7098 37.9930 -22848.5727 1678.1515 4.6679 0.0000 4362.0540 -15532.2133 314.4146 -15513.4918 -15513.2747 313.8673 PRESSURE: 326700 0 0 0 0 0 0 0 0 0 GPRESSURE: 326700 0 0 0 0 0 0 0 0 0 PRESSAVG: 326700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326700 0 0 0 0 0 0 0 0 0 ENERGY: 326700 243.8198 721.3384 290.6329 40.1599 -22910.2157 1605.9607 5.4174 0.0000 4470.0720 -15532.8145 322.2005 -15514.3927 -15513.3550 316.6314 PRESSURE: 326750 0 0 0 0 0 0 0 0 0 GPRESSURE: 326750 0 0 0 0 0 0 0 0 0 PRESSAVG: 326750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326750 0 0 0 0 0 0 0 0 0 ENERGY: 326750 260.6674 724.9733 300.4280 42.5391 -23044.0981 1774.5075 3.2187 0.0000 4405.9557 -15531.8084 317.5790 -15512.9466 -15513.5984 317.1053 PRESSURE: 326800 0 0 0 0 0 0 0 0 0 GPRESSURE: 326800 0 0 0 0 0 0 0 0 0 PRESSAVG: 326800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326800 0 0 0 0 0 0 0 0 0 ENERGY: 326800 233.7651 731.3885 288.2030 44.0823 -22930.1044 1649.3015 4.8473 0.0000 4445.7605 -15532.7563 320.4481 -15514.2208 -15513.4683 318.7915 PRESSURE: 326850 0 0 0 0 0 0 0 0 0 GPRESSURE: 326850 0 0 0 0 0 0 0 0 0 PRESSAVG: 326850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326850 0 0 0 0 0 0 0 0 0 ENERGY: 326850 207.2549 717.5117 295.1832 47.7432 -22800.9469 1624.9683 2.2941 0.0000 4371.9817 -15534.0097 315.1302 -15515.8850 -15513.8090 315.2119 PRESSURE: 326900 0 0 0 0 0 0 0 0 0 GPRESSURE: 326900 0 0 0 0 0 0 0 0 0 PRESSAVG: 326900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326900 0 0 0 0 0 0 0 0 0 ENERGY: 326900 243.0642 734.5644 300.2669 34.2220 -22930.1816 1707.2362 2.7008 0.0000 4375.5888 -15532.5383 315.3902 -15514.0589 -15513.5767 313.5901 PRESSURE: 326950 0 0 0 0 0 0 0 0 0 GPRESSURE: 326950 0 0 0 0 0 0 0 0 0 PRESSAVG: 326950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326950 0 0 0 0 0 0 0 0 0 ENERGY: 326950 238.9500 727.4488 280.1463 49.4080 -22827.5362 1677.9458 7.7693 0.0000 4315.1395 -15530.7285 311.0330 -15511.9224 -15513.1869 315.4603 PRESSURE: 327000 0 0 0 0 0 0 0 0 0 GPRESSURE: 327000 0 0 0 0 0 0 0 0 0 PRESSAVG: 327000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327000 0 0 0 0 0 0 0 0 0 TIMING: 327000 CPU: 46442, 0.141832/step Wall: 46493.5, 0.141812/step, 6.81487 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 327000 241.7991 692.1947 281.0864 45.6148 -22852.6747 1587.4161 3.2129 0.0000 4469.8703 -15531.4802 322.1859 -15512.8399 -15513.7058 317.8411 PRESSURE: 327050 0 0 0 0 0 0 0 0 0 GPRESSURE: 327050 0 0 0 0 0 0 0 0 0 PRESSAVG: 327050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327050 0 0 0 0 0 0 0 0 0 ENERGY: 327050 223.9956 736.5964 297.0332 41.0547 -22812.3494 1565.6719 5.0841 0.0000 4411.3164 -15531.5971 317.9654 -15513.0969 -15513.6174 318.9681 PRESSURE: 327100 0 0 0 0 0 0 0 0 0 GPRESSURE: 327100 0 0 0 0 0 0 0 0 0 PRESSAVG: 327100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327100 0 0 0 0 0 0 0 0 0 ENERGY: 327100 234.6604 714.5127 288.1098 41.1113 -22766.0200 1548.0478 3.4848 0.0000 4403.7476 -15532.3457 317.4198 -15514.0751 -15513.7194 315.5095 PRESSURE: 327150 0 0 0 0 0 0 0 0 0 GPRESSURE: 327150 0 0 0 0 0 0 0 0 0 PRESSAVG: 327150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327150 0 0 0 0 0 0 0 0 0 ENERGY: 327150 258.5626 709.3481 295.7657 47.0984 -22835.4106 1615.1247 3.8820 0.0000 4374.3893 -15531.2398 315.3037 -15512.6220 -15513.8367 315.1044 PRESSURE: 327200 0 0 0 0 0 0 0 0 0 GPRESSURE: 327200 0 0 0 0 0 0 0 0 0 PRESSAVG: 327200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327200 0 0 0 0 0 0 0 0 0 ENERGY: 327200 230.7070 704.9072 284.1690 43.9091 -22780.9648 1622.6758 2.5185 0.0000 4358.5130 -15533.5652 314.1593 -15515.8464 -15513.5858 315.5816 PRESSURE: 327250 0 0 0 0 0 0 0 0 0 GPRESSURE: 327250 0 0 0 0 0 0 0 0 0 PRESSAVG: 327250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327250 0 0 0 0 0 0 0 0 0 ENERGY: 327250 217.3530 719.6287 296.2793 36.3716 -22854.1883 1620.5979 1.9303 0.0000 4429.8323 -15532.1952 319.3000 -15513.8037 -15513.8863 314.6975 PRESSURE: 327300 0 0 0 0 0 0 0 0 0 GPRESSURE: 327300 0 0 0 0 0 0 0 0 0 PRESSAVG: 327300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327300 0 0 0 0 0 0 0 0 0 ENERGY: 327300 237.8568 726.8226 289.7074 51.5701 -22886.4715 1714.7667 1.2727 0.0000 4333.6407 -15530.8345 312.3666 -15511.9647 -15513.4410 314.9975 PRESSURE: 327350 0 0 0 0 0 0 0 0 0 GPRESSURE: 327350 0 0 0 0 0 0 0 0 0 PRESSAVG: 327350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327350 0 0 0 0 0 0 0 0 0 ENERGY: 327350 207.9158 711.7769 289.2229 39.5069 -22684.7072 1565.2747 4.4236 0.0000 4334.4648 -15532.1216 312.4260 -15513.8376 -15513.1796 313.6754 PRESSURE: 327400 0 0 0 0 0 0 0 0 0 GPRESSURE: 327400 0 0 0 0 0 0 0 0 0 PRESSAVG: 327400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327400 0 0 0 0 0 0 0 0 0 ENERGY: 327400 256.6044 703.8018 298.1298 42.9881 -22734.7525 1565.7591 4.2826 0.0000 4332.5851 -15530.6016 312.2905 -15511.9795 -15513.4904 312.3741 PRESSURE: 327450 0 0 0 0 0 0 0 0 0 GPRESSURE: 327450 0 0 0 0 0 0 0 0 0 PRESSAVG: 327450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327450 0 0 0 0 0 0 0 0 0 ENERGY: 327450 232.3554 716.5181 286.9804 37.8737 -22796.1146 1611.2399 4.2488 0.0000 4374.0281 -15532.8702 315.2777 -15514.5713 -15514.3374 314.6832 PRESSURE: 327500 0 0 0 0 0 0 0 0 0 GPRESSURE: 327500 0 0 0 0 0 0 0 0 0 PRESSAVG: 327500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327500 0 0 0 0 0 0 0 0 0 TIMING: 327500 CPU: 46512.8, 0.141442/step Wall: 46564.2, 0.141422/step, 6.77646 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 327500 232.9618 713.7726 301.6571 39.2734 -22767.9067 1631.7992 4.5709 0.0000 4312.2543 -15531.6174 310.8251 -15513.1415 -15513.5967 314.0590 PRESSURE: 327550 0 0 0 0 0 0 0 0 0 GPRESSURE: 327550 0 0 0 0 0 0 0 0 0 PRESSAVG: 327550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327550 0 0 0 0 0 0 0 0 0 ENERGY: 327550 225.9309 730.7497 295.5950 42.3815 -22716.3733 1557.9044 8.8858 0.0000 4323.5576 -15531.3683 311.6398 -15512.7546 -15513.7542 312.0417 PRESSURE: 327600 0 0 0 0 0 0 0 0 0 GPRESSURE: 327600 0 0 0 0 0 0 0 0 0 PRESSAVG: 327600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327600 0 0 0 0 0 0 0 0 0 ENERGY: 327600 245.7943 690.3498 291.5739 41.7397 -22813.1402 1610.7553 3.1721 0.0000 4397.2370 -15532.5182 316.9506 -15514.1996 -15513.9349 312.0229 PRESSURE: 327650 0 0 0 0 0 0 0 0 0 GPRESSURE: 327650 0 0 0 0 0 0 0 0 0 PRESSAVG: 327650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327650 0 0 0 0 0 0 0 0 0 ENERGY: 327650 234.6113 713.2628 285.2477 36.0705 -22799.4422 1656.6939 4.2401 0.0000 4338.3708 -15530.9451 312.7075 -15512.3541 -15513.2714 312.1050 PRESSURE: 327700 0 0 0 0 0 0 0 0 0 GPRESSURE: 327700 0 0 0 0 0 0 0 0 0 PRESSAVG: 327700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327700 0 0 0 0 0 0 0 0 0 ENERGY: 327700 243.1642 678.5793 286.8961 39.3101 -22790.9359 1700.1541 3.4257 0.0000 4307.1279 -15532.2785 310.4555 -15514.2080 -15513.2426 313.5333 PRESSURE: 327750 0 0 0 0 0 0 0 0 0 GPRESSURE: 327750 0 0 0 0 0 0 0 0 0 PRESSAVG: 327750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327750 0 0 0 0 0 0 0 0 0 ENERGY: 327750 234.5944 722.6495 287.7419 37.6605 -22708.4411 1598.7274 5.4818 0.0000 4290.2051 -15531.3804 309.2358 -15512.8876 -15513.3553 314.4790 PRESSURE: 327800 0 0 0 0 0 0 0 0 0 GPRESSURE: 327800 0 0 0 0 0 0 0 0 0 PRESSAVG: 327800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327800 0 0 0 0 0 0 0 0 0 ENERGY: 327800 245.9754 733.4792 290.9074 35.2411 -22655.9737 1559.9145 4.3673 0.0000 4256.9220 -15529.1667 306.8367 -15509.6880 -15513.4724 311.3191 PRESSURE: 327850 0 0 0 0 0 0 0 0 0 GPRESSURE: 327850 0 0 0 0 0 0 0 0 0 PRESSAVG: 327850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327850 0 0 0 0 0 0 0 0 0 ENERGY: 327850 242.7099 704.8497 287.2058 38.7816 -22753.8836 1544.7595 5.6089 0.0000 4397.4560 -15532.5122 316.9663 -15513.9440 -15514.1234 312.6310 PRESSURE: 327900 0 0 0 0 0 0 0 0 0 GPRESSURE: 327900 0 0 0 0 0 0 0 0 0 PRESSAVG: 327900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327900 0 0 0 0 0 0 0 0 0 ENERGY: 327900 222.3894 722.7819 275.4899 32.7523 -22792.9433 1589.2013 4.9933 0.0000 4413.1518 -15532.1834 318.0977 -15513.4675 -15513.8418 315.7643 PRESSURE: 327950 0 0 0 0 0 0 0 0 0 GPRESSURE: 327950 0 0 0 0 0 0 0 0 0 PRESSAVG: 327950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327950 0 0 0 0 0 0 0 0 0 ENERGY: 327950 245.3496 681.0089 277.2682 32.8974 -22749.8499 1625.6780 9.7309 0.0000 4344.1658 -15533.7511 313.1252 -15515.5993 -15513.8396 314.5307 PRESSURE: 328000 0 0 0 0 0 0 0 0 0 GPRESSURE: 328000 0 0 0 0 0 0 0 0 0 PRESSAVG: 328000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328000 0 0 0 0 0 0 0 0 0 TIMING: 328000 CPU: 46583.4, 0.141299/step Wall: 46634.9, 0.141297/step, 6.75085 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 328000 244.0631 690.2258 287.2278 41.8968 -22856.4641 1565.6130 1.4389 0.0000 4492.9365 -15533.0624 323.8485 -15514.3439 -15513.8474 315.1926 PRESSURE: 328050 0 0 0 0 0 0 0 0 0 GPRESSURE: 328050 0 0 0 0 0 0 0 0 0 PRESSAVG: 328050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328050 0 0 0 0 0 0 0 0 0 ENERGY: 328050 217.0019 742.2982 272.5295 34.8712 -22764.1131 1600.6984 4.2820 0.0000 4360.3274 -15532.1046 314.2901 -15513.2952 -15513.2851 316.6963 PRESSURE: 328100 0 0 0 0 0 0 0 0 0 GPRESSURE: 328100 0 0 0 0 0 0 0 0 0 PRESSAVG: 328100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328100 0 0 0 0 0 0 0 0 0 ENERGY: 328100 239.6568 708.3830 288.5639 43.1758 -22833.2165 1654.9361 1.8132 0.0000 4363.0479 -15533.6397 314.4862 -15515.3612 -15513.7855 313.7843 PRESSURE: 328150 0 0 0 0 0 0 0 0 0 GPRESSURE: 328150 0 0 0 0 0 0 0 0 0 PRESSAVG: 328150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328150 0 0 0 0 0 0 0 0 0 ENERGY: 328150 251.7708 717.3292 296.3869 41.9482 -22870.2057 1646.5911 3.7352 0.0000 4380.0550 -15532.3893 315.7121 -15513.5607 -15513.6497 314.8465 PRESSURE: 328200 0 0 0 0 0 0 0 0 0 GPRESSURE: 328200 0 0 0 0 0 0 0 0 0 PRESSAVG: 328200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328200 0 0 0 0 0 0 0 0 0 ENERGY: 328200 233.8941 734.1424 302.3872 43.1125 -22771.9190 1560.3940 3.1540 0.0000 4362.6817 -15532.1531 314.4598 -15513.1858 -15513.6463 315.6948 PRESSURE: 328250 0 0 0 0 0 0 0 0 0 GPRESSURE: 328250 0 0 0 0 0 0 0 0 0 PRESSAVG: 328250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328250 0 0 0 0 0 0 0 0 0 ENERGY: 328250 250.6637 701.4654 277.6549 39.6660 -22812.2737 1632.4469 5.3779 0.0000 4372.8671 -15532.1317 315.1940 -15513.2540 -15513.7971 314.1974 PRESSURE: 328300 0 0 0 0 0 0 0 0 0 GPRESSURE: 328300 0 0 0 0 0 0 0 0 0 PRESSAVG: 328300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328300 0 0 0 0 0 0 0 0 0 ENERGY: 328300 248.9377 732.6275 289.7825 38.2688 -22681.7875 1504.0515 5.5005 0.0000 4331.9247 -15530.6944 312.2429 -15511.4877 -15513.5247 313.8705 PRESSURE: 328350 0 0 0 0 0 0 0 0 0 GPRESSURE: 328350 0 0 0 0 0 0 0 0 0 PRESSAVG: 328350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328350 0 0 0 0 0 0 0 0 0 ENERGY: 328350 247.1059 706.1924 288.8219 38.5960 -22836.3150 1660.9256 2.8646 0.0000 4359.8953 -15531.9132 314.2590 -15513.0285 -15513.5142 313.1620 PRESSURE: 328400 0 0 0 0 0 0 0 0 0 GPRESSURE: 328400 0 0 0 0 0 0 0 0 0 PRESSAVG: 328400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328400 0 0 0 0 0 0 0 0 0 ENERGY: 328400 240.7981 723.3615 292.3083 35.3357 -22833.6460 1606.4826 7.5154 0.0000 4394.6908 -15533.1534 316.7670 -15514.7118 -15513.3472 315.5128 PRESSURE: 328450 0 0 0 0 0 0 0 0 0 GPRESSURE: 328450 0 0 0 0 0 0 0 0 0 PRESSAVG: 328450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328450 0 0 0 0 0 0 0 0 0 ENERGY: 328450 231.2966 713.2748 309.9746 40.2321 -22758.1042 1574.8349 2.8824 0.0000 4356.4769 -15529.1318 314.0126 -15509.6447 -15512.8747 316.7053 PRESSURE: 328500 0 0 0 0 0 0 0 0 0 GPRESSURE: 328500 0 0 0 0 0 0 0 0 0 PRESSAVG: 328500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328500 0 0 0 0 0 0 0 0 0 TIMING: 328500 CPU: 46654.8, 0.142782/step Wall: 46706.6, 0.143456/step, 6.83409 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 328500 224.4382 717.0431 301.0098 43.9323 -22830.1946 1619.5535 4.9549 0.0000 4387.6755 -15531.5872 316.2614 -15512.5619 -15514.0757 316.4347 PRESSURE: 328550 0 0 0 0 0 0 0 0 0 GPRESSURE: 328550 0 0 0 0 0 0 0 0 0 PRESSAVG: 328550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328550 0 0 0 0 0 0 0 0 0 ENERGY: 328550 234.8946 762.2980 306.3253 35.7786 -22797.2904 1577.9908 5.6998 0.0000 4344.1380 -15530.1652 313.1232 -15511.0553 -15512.8003 314.7154 PRESSURE: 328600 0 0 0 0 0 0 0 0 0 GPRESSURE: 328600 0 0 0 0 0 0 0 0 0 PRESSAVG: 328600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328600 0 0 0 0 0 0 0 0 0 ENERGY: 328600 228.2351 752.9502 307.4342 40.5542 -22762.2382 1525.2548 3.5310 0.0000 4371.5267 -15532.7520 315.0974 -15514.4077 -15513.5029 313.1189 PRESSURE: 328650 0 0 0 0 0 0 0 0 0 GPRESSURE: 328650 0 0 0 0 0 0 0 0 0 PRESSAVG: 328650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328650 0 0 0 0 0 0 0 0 0 ENERGY: 328650 238.8951 722.6831 311.3437 39.5496 -22761.3814 1646.6791 4.6987 0.0000 4266.5512 -15530.9808 307.5308 -15511.8530 -15513.6056 312.9860 PRESSURE: 328700 0 0 0 0 0 0 0 0 0 GPRESSURE: 328700 0 0 0 0 0 0 0 0 0 PRESSAVG: 328700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328700 0 0 0 0 0 0 0 0 0 ENERGY: 328700 246.9218 730.6294 305.7335 32.9495 -22881.2866 1670.8826 4.1829 0.0000 4359.6753 -15530.3116 314.2431 -15510.8946 -15513.5870 314.7595 PRESSURE: 328750 0 0 0 0 0 0 0 0 0 GPRESSURE: 328750 0 0 0 0 0 0 0 0 0 PRESSAVG: 328750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328750 0 0 0 0 0 0 0 0 0 ENERGY: 328750 228.2844 716.6108 274.8082 34.6038 -22841.6370 1692.3833 4.8631 0.0000 4357.7976 -15532.2858 314.1078 -15513.5613 -15513.3757 315.7738 PRESSURE: 328800 0 0 0 0 0 0 0 0 0 GPRESSURE: 328800 0 0 0 0 0 0 0 0 0 PRESSAVG: 328800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328800 0 0 0 0 0 0 0 0 0 ENERGY: 328800 247.4131 734.4700 288.7472 50.0957 -22776.8073 1670.4746 4.3565 0.0000 4249.7091 -15531.5411 306.3168 -15512.5301 -15513.1944 312.7469 PRESSURE: 328850 0 0 0 0 0 0 0 0 0 GPRESSURE: 328850 0 0 0 0 0 0 0 0 0 PRESSAVG: 328850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328850 0 0 0 0 0 0 0 0 0 ENERGY: 328850 233.7060 742.3492 301.3774 37.9093 -22873.5864 1687.3920 4.8943 0.0000 4335.3353 -15530.6229 312.4887 -15511.1889 -15513.3313 314.5254 PRESSURE: 328900 0 0 0 0 0 0 0 0 0 GPRESSURE: 328900 0 0 0 0 0 0 0 0 0 PRESSAVG: 328900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328900 0 0 0 0 0 0 0 0 0 ENERGY: 328900 235.5570 762.8242 289.9019 37.6357 -22894.3068 1670.7517 9.5147 0.0000 4355.7848 -15532.3368 313.9627 -15513.4232 -15513.3478 316.2112 PRESSURE: 328950 0 0 0 0 0 0 0 0 0 GPRESSURE: 328950 0 0 0 0 0 0 0 0 0 PRESSAVG: 328950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328950 0 0 0 0 0 0 0 0 0 ENERGY: 328950 226.3766 726.6388 284.5162 42.2854 -22883.4254 1716.7575 2.1700 0.0000 4352.2825 -15532.3984 313.7103 -15513.5144 -15513.6924 313.4464 PRESSURE: 329000 0 0 0 0 0 0 0 0 0 GPRESSURE: 329000 0 0 0 0 0 0 0 0 0 PRESSAVG: 329000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329000 0 0 0 0 0 0 0 0 0 TIMING: 329000 CPU: 46725.9, 0.142146/step Wall: 46777.7, 0.142124/step, 6.7509 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 329000 248.4700 717.6150 293.9464 39.0267 -22853.0648 1687.5847 3.4312 0.0000 4330.2245 -15532.7663 312.1203 -15514.1159 -15513.3117 313.7891 PRESSURE: 329050 0 0 0 0 0 0 0 0 0 GPRESSURE: 329050 0 0 0 0 0 0 0 0 0 PRESSAVG: 329050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329050 0 0 0 0 0 0 0 0 0 ENERGY: 329050 231.9372 714.6178 290.7938 35.5766 -22666.1627 1519.7818 6.4001 0.0000 4334.5869 -15532.4685 312.4348 -15513.9185 -15513.3947 314.2193 PRESSURE: 329100 0 0 0 0 0 0 0 0 0 GPRESSURE: 329100 0 0 0 0 0 0 0 0 0 PRESSAVG: 329100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329100 0 0 0 0 0 0 0 0 0 ENERGY: 329100 241.6751 733.6924 297.6589 43.5810 -22684.3091 1456.2837 3.3387 0.0000 4376.1118 -15531.9674 315.4279 -15513.3890 -15513.4368 313.3015 PRESSURE: 329150 0 0 0 0 0 0 0 0 0 GPRESSURE: 329150 0 0 0 0 0 0 0 0 0 PRESSAVG: 329150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329150 0 0 0 0 0 0 0 0 0 ENERGY: 329150 236.8525 687.9907 301.6278 44.5262 -22796.2280 1581.6433 5.9985 0.0000 4404.9731 -15532.6159 317.5082 -15514.0995 -15513.2910 314.0976 PRESSURE: 329200 0 0 0 0 0 0 0 0 0 GPRESSURE: 329200 0 0 0 0 0 0 0 0 0 PRESSAVG: 329200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329200 0 0 0 0 0 0 0 0 0 ENERGY: 329200 246.7609 721.1204 304.2467 46.9850 -22771.5972 1556.0445 4.2514 0.0000 4361.4178 -15530.7706 314.3687 -15511.5480 -15513.6140 315.5103 PRESSURE: 329250 0 0 0 0 0 0 0 0 0 GPRESSURE: 329250 0 0 0 0 0 0 0 0 0 PRESSAVG: 329250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329250 0 0 0 0 0 0 0 0 0 ENERGY: 329250 216.3743 698.0645 293.4674 50.7293 -22991.0208 1795.1362 6.5410 0.0000 4397.8138 -15532.8943 316.9921 -15514.4986 -15513.2563 314.0647 PRESSURE: 329300 0 0 0 0 0 0 0 0 0 GPRESSURE: 329300 0 0 0 0 0 0 0 0 0 PRESSAVG: 329300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329300 0 0 0 0 0 0 0 0 0 ENERGY: 329300 238.4026 705.5391 290.6915 46.3621 -22884.8758 1707.7938 4.1110 0.0000 4360.3510 -15531.6246 314.2918 -15513.0619 -15512.9455 316.9075 PRESSURE: 329350 0 0 0 0 0 0 0 0 0 GPRESSURE: 329350 0 0 0 0 0 0 0 0 0 PRESSAVG: 329350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329350 0 0 0 0 0 0 0 0 0 ENERGY: 329350 225.9032 690.5434 281.2824 35.1752 -22751.1493 1591.8080 5.2876 0.0000 4388.5498 -15532.5997 316.3244 -15514.3269 -15513.2650 315.8653 PRESSURE: 329400 0 0 0 0 0 0 0 0 0 GPRESSURE: 329400 0 0 0 0 0 0 0 0 0 PRESSAVG: 329400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329400 0 0 0 0 0 0 0 0 0 ENERGY: 329400 234.4371 710.4345 280.7857 42.1270 -22797.8193 1576.8507 3.9227 0.0000 4416.3378 -15532.9237 318.3273 -15514.9082 -15513.2855 316.0696 PRESSURE: 329450 0 0 0 0 0 0 0 0 0 GPRESSURE: 329450 0 0 0 0 0 0 0 0 0 PRESSAVG: 329450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329450 0 0 0 0 0 0 0 0 0 ENERGY: 329450 245.9261 747.7169 291.5270 41.8021 -22832.5524 1603.7874 4.8523 0.0000 4365.3541 -15531.5864 314.6525 -15512.9689 -15513.1096 315.2691 PRESSURE: 329500 0 0 0 0 0 0 0 0 0 GPRESSURE: 329500 0 0 0 0 0 0 0 0 0 PRESSAVG: 329500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329500 0 0 0 0 0 0 0 0 0 TIMING: 329500 CPU: 46797.1, 0.142456/step Wall: 46848.9, 0.142437/step, 6.74597 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 329500 213.5881 754.1291 299.4451 43.2188 -22910.8259 1698.3421 5.2446 0.0000 4364.5717 -15532.2864 314.5961 -15513.7340 -15513.8768 316.3478 PRESSURE: 329550 0 0 0 0 0 0 0 0 0 GPRESSURE: 329550 0 0 0 0 0 0 0 0 0 PRESSAVG: 329550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329550 0 0 0 0 0 0 0 0 0 ENERGY: 329550 246.4557 694.0019 296.3944 41.8757 -22758.3239 1574.4342 4.9307 0.0000 4368.2002 -15532.0310 314.8576 -15513.6168 -15513.5676 315.6043 PRESSURE: 329600 0 0 0 0 0 0 0 0 0 GPRESSURE: 329600 0 0 0 0 0 0 0 0 0 PRESSAVG: 329600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329600 0 0 0 0 0 0 0 0 0 ENERGY: 329600 249.7414 700.2036 294.5657 42.8873 -22842.5039 1686.5809 8.2957 0.0000 4328.9521 -15531.2771 312.0286 -15512.5541 -15513.8269 315.5990 PRESSURE: 329650 0 0 0 0 0 0 0 0 0 GPRESSURE: 329650 0 0 0 0 0 0 0 0 0 PRESSAVG: 329650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329650 0 0 0 0 0 0 0 0 0 ENERGY: 329650 204.8668 735.6356 288.1655 41.5369 -22773.1176 1538.1793 5.2166 0.0000 4425.7244 -15533.7925 319.0039 -15516.0890 -15513.4651 316.8813 PRESSURE: 329700 0 0 0 0 0 0 0 0 0 GPRESSURE: 329700 0 0 0 0 0 0 0 0 0 PRESSAVG: 329700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329700 0 0 0 0 0 0 0 0 0 ENERGY: 329700 236.5172 718.0055 295.7886 39.4594 -22797.9119 1607.2691 3.4085 0.0000 4365.6536 -15531.8100 314.6740 -15513.4274 -15513.6301 315.1195 PRESSURE: 329750 0 0 0 0 0 0 0 0 0 GPRESSURE: 329750 0 0 0 0 0 0 0 0 0 PRESSAVG: 329750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329750 0 0 0 0 0 0 0 0 0 ENERGY: 329750 227.0443 688.6759 299.4052 33.6796 -22843.3699 1679.4306 5.1850 0.0000 4376.3967 -15533.5525 315.4484 -15515.7361 -15513.5152 316.1583 PRESSURE: 329800 0 0 0 0 0 0 0 0 0 GPRESSURE: 329800 0 0 0 0 0 0 0 0 0 PRESSAVG: 329800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329800 0 0 0 0 0 0 0 0 0 ENERGY: 329800 230.6922 708.0142 299.1110 45.0084 -22741.4678 1582.0529 4.2336 0.0000 4340.7137 -15531.6416 312.8764 -15513.0223 -15513.1593 313.6406 PRESSURE: 329850 0 0 0 0 0 0 0 0 0 GPRESSURE: 329850 0 0 0 0 0 0 0 0 0 PRESSAVG: 329850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329850 0 0 0 0 0 0 0 0 0 ENERGY: 329850 223.8128 725.4724 295.7853 43.1017 -22823.0990 1652.6263 2.6761 0.0000 4348.0084 -15531.6158 313.4022 -15513.0650 -15513.4816 313.7290 PRESSURE: 329900 0 0 0 0 0 0 0 0 0 GPRESSURE: 329900 0 0 0 0 0 0 0 0 0 PRESSAVG: 329900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329900 0 0 0 0 0 0 0 0 0 ENERGY: 329900 251.2810 704.2024 291.3086 38.8822 -22761.0252 1574.1779 3.1301 0.0000 4365.0963 -15532.9467 314.6339 -15514.7269 -15514.0415 312.2770 PRESSURE: 329950 0 0 0 0 0 0 0 0 0 GPRESSURE: 329950 0 0 0 0 0 0 0 0 0 PRESSAVG: 329950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329950 0 0 0 0 0 0 0 0 0 ENERGY: 329950 248.3975 696.8189 291.7529 52.0714 -22657.1485 1546.7236 6.0801 0.0000 4283.6536 -15531.6505 308.7635 -15513.3690 -15513.0662 310.9480 PRESSURE: 330000 0 0 0 0 0 0 0 0 0 GPRESSURE: 330000 0 0 0 0 0 0 0 0 0 PRESSAVG: 330000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330000 0 0 0 0 0 0 0 0 0 TIMING: 330000 CPU: 46868, 0.141756/step Wall: 46919.8, 0.141736/step, 6.69311 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 330000 251.4494 702.2647 290.9865 35.8625 -22746.0421 1601.1485 6.0404 0.0000 4327.4080 -15530.8819 311.9173 -15512.3097 -15513.3802 312.9145 PRESSURE: 330050 0 0 0 0 0 0 0 0 0 GPRESSURE: 330050 0 0 0 0 0 0 0 0 0 PRESSAVG: 330050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330050 0 0 0 0 0 0 0 0 0 ENERGY: 330050 242.1283 715.1982 287.0244 42.4024 -22861.8006 1687.1355 4.9620 0.0000 4352.4240 -15530.5259 313.7205 -15512.0021 -15513.0402 313.1962 PRESSURE: 330100 0 0 0 0 0 0 0 0 0 GPRESSURE: 330100 0 0 0 0 0 0 0 0 0 PRESSAVG: 330100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330100 0 0 0 0 0 0 0 0 0 ENERGY: 330100 217.6768 684.1898 309.7457 40.5652 -22710.3140 1593.8296 5.5908 0.0000 4326.2561 -15532.4601 311.8343 -15514.4446 -15513.9860 313.8360 PRESSURE: 330150 0 0 0 0 0 0 0 0 0 GPRESSURE: 330150 0 0 0 0 0 0 0 0 0 PRESSAVG: 330150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330150 0 0 0 0 0 0 0 0 0 ENERGY: 330150 240.7149 672.4337 307.5899 48.8961 -22889.5829 1710.2707 7.9187 0.0000 4369.6069 -15532.1520 314.9590 -15514.0237 -15513.5086 313.7780 PRESSURE: 330200 0 0 0 0 0 0 0 0 0 GPRESSURE: 330200 0 0 0 0 0 0 0 0 0 PRESSAVG: 330200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330200 0 0 0 0 0 0 0 0 0 ENERGY: 330200 239.5039 705.6589 283.7445 42.1303 -22738.2309 1602.3405 4.9389 0.0000 4327.3681 -15532.5458 311.9144 -15514.7104 -15513.6229 312.5616 PRESSURE: 330250 0 0 0 0 0 0 0 0 0 GPRESSURE: 330250 0 0 0 0 0 0 0 0 0 PRESSAVG: 330250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330250 0 0 0 0 0 0 0 0 0 ENERGY: 330250 244.1597 702.4902 291.2288 41.8436 -22770.7446 1589.9939 3.5978 0.0000 4365.6550 -15531.7755 314.6741 -15513.6522 -15513.7379 312.3587 PRESSURE: 330300 0 0 0 0 0 0 0 0 0 GPRESSURE: 330300 0 0 0 0 0 0 0 0 0 PRESSAVG: 330300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330300 0 0 0 0 0 0 0 0 0 ENERGY: 330300 230.6614 686.7256 293.5272 41.0271 -22679.0018 1527.4878 3.3768 0.0000 4363.8908 -15532.3051 314.5470 -15514.4069 -15513.3750 312.7420 PRESSURE: 330350 0 0 0 0 0 0 0 0 0 GPRESSURE: 330350 0 0 0 0 0 0 0 0 0 PRESSAVG: 330350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330350 0 0 0 0 0 0 0 0 0 ENERGY: 330350 231.4085 690.2915 290.9873 45.2102 -22781.3692 1647.2031 3.7665 0.0000 4340.5934 -15531.9088 312.8677 -15513.7242 -15513.7714 313.1736 PRESSURE: 330400 0 0 0 0 0 0 0 0 0 GPRESSURE: 330400 0 0 0 0 0 0 0 0 0 PRESSAVG: 330400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330400 0 0 0 0 0 0 0 0 0 ENERGY: 330400 217.3246 700.1160 292.9607 44.8490 -22873.3736 1641.3086 6.1782 0.0000 4438.9560 -15531.6806 319.9576 -15513.0700 -15513.7891 316.1463 PRESSURE: 330450 0 0 0 0 0 0 0 0 0 GPRESSURE: 330450 0 0 0 0 0 0 0 0 0 PRESSAVG: 330450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330450 0 0 0 0 0 0 0 0 0 ENERGY: 330450 221.9877 715.4058 276.5317 45.7641 -22862.2422 1633.0952 4.9359 0.0000 4430.9575 -15533.5643 319.3811 -15515.6019 -15513.8040 318.6992 PRESSURE: 330500 0 0 0 0 0 0 0 0 0 GPRESSURE: 330500 0 0 0 0 0 0 0 0 0 PRESSAVG: 330500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330500 0 0 0 0 0 0 0 0 0 TIMING: 330500 CPU: 46939, 0.142126/step Wall: 46991.2, 0.142785/step, 6.7228 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 330500 236.6867 716.1278 270.9378 41.0020 -22822.1717 1633.8654 2.3675 0.0000 4390.1699 -15531.0147 316.4412 -15512.2358 -15513.2750 318.5730 PRESSURE: 330550 0 0 0 0 0 0 0 0 0 GPRESSURE: 330550 0 0 0 0 0 0 0 0 0 PRESSAVG: 330550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330550 0 0 0 0 0 0 0 0 0 ENERGY: 330550 229.6469 729.8014 299.0474 43.6167 -23056.0853 1764.7336 2.9576 0.0000 4454.0046 -15532.2771 321.0423 -15513.5119 -15513.7004 319.7800 PRESSURE: 330600 0 0 0 0 0 0 0 0 0 GPRESSURE: 330600 0 0 0 0 0 0 0 0 0 PRESSAVG: 330600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330600 0 0 0 0 0 0 0 0 0 ENERGY: 330600 239.0442 710.4652 297.7404 44.6742 -22847.6361 1613.1695 5.1832 0.0000 4404.3912 -15532.9680 317.4662 -15514.6999 -15513.5105 317.6347 PRESSURE: 330650 0 0 0 0 0 0 0 0 0 GPRESSURE: 330650 0 0 0 0 0 0 0 0 0 PRESSAVG: 330650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330650 0 0 0 0 0 0 0 0 0 ENERGY: 330650 240.0782 721.6325 293.4690 46.0127 -22748.3198 1575.9338 2.9194 0.0000 4335.4996 -15532.7746 312.5006 -15514.4091 -15514.0633 312.6503 PRESSURE: 330700 0 0 0 0 0 0 0 0 0 GPRESSURE: 330700 0 0 0 0 0 0 0 0 0 PRESSAVG: 330700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330700 0 0 0 0 0 0 0 0 0 ENERGY: 330700 228.8447 719.9693 295.3728 45.5570 -22945.2244 1731.4852 1.9292 0.0000 4389.6568 -15532.4095 316.4042 -15513.7169 -15513.9231 315.0306 PRESSURE: 330750 0 0 0 0 0 0 0 0 0 GPRESSURE: 330750 0 0 0 0 0 0 0 0 0 PRESSAVG: 330750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330750 0 0 0 0 0 0 0 0 0 ENERGY: 330750 231.1195 720.2742 312.4014 39.5226 -22895.8578 1680.9508 4.4958 0.0000 4374.6722 -15532.4213 315.3241 -15513.5213 -15513.6835 316.2605 PRESSURE: 330800 0 0 0 0 0 0 0 0 0 GPRESSURE: 330800 0 0 0 0 0 0 0 0 0 PRESSAVG: 330800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330800 0 0 0 0 0 0 0 0 0 ENERGY: 330800 230.1377 724.5881 287.7593 46.8486 -22799.2866 1539.8876 11.2835 0.0000 4426.3000 -15532.4819 319.0454 -15513.8273 -15513.6657 317.6742 PRESSURE: 330850 0 0 0 0 0 0 0 0 0 GPRESSURE: 330850 0 0 0 0 0 0 0 0 0 PRESSAVG: 330850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330850 0 0 0 0 0 0 0 0 0 ENERGY: 330850 248.6675 720.9066 289.6479 43.3234 -22927.2772 1720.3200 5.5355 0.0000 4366.8755 -15532.0009 314.7621 -15513.0656 -15513.9019 315.9298 PRESSURE: 330900 0 0 0 0 0 0 0 0 0 GPRESSURE: 330900 0 0 0 0 0 0 0 0 0 PRESSAVG: 330900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330900 0 0 0 0 0 0 0 0 0 ENERGY: 330900 247.5198 691.6088 301.0501 45.6424 -22796.2738 1639.9655 2.9697 0.0000 4335.9930 -15531.5245 312.5361 -15512.7503 -15513.3645 315.2220 PRESSURE: 330950 0 0 0 0 0 0 0 0 0 GPRESSURE: 330950 0 0 0 0 0 0 0 0 0 PRESSAVG: 330950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330950 0 0 0 0 0 0 0 0 0 ENERGY: 330950 251.1326 703.6035 292.4661 47.0633 -22839.4416 1612.8912 8.7229 0.0000 4391.2630 -15532.2990 316.5200 -15513.7744 -15513.7401 315.1863 PRESSURE: 331000 0 0 0 0 0 0 0 0 0 GPRESSURE: 331000 0 0 0 0 0 0 0 0 0 PRESSAVG: 331000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331000 0 0 0 0 0 0 0 0 0 TIMING: 331000 CPU: 47009.9, 0.14165/step Wall: 47062, 0.141629/step, 6.6487 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 331000 240.8971 702.4145 313.8733 37.7136 -22766.8079 1589.6764 5.7327 0.0000 4344.4989 -15532.0014 313.1492 -15513.6358 -15513.1649 315.3274 PRESSURE: 331050 0 0 0 0 0 0 0 0 0 GPRESSURE: 331050 0 0 0 0 0 0 0 0 0 PRESSAVG: 331050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331050 0 0 0 0 0 0 0 0 0 ENERGY: 331050 235.2632 728.7918 317.8972 44.5898 -22825.7906 1593.4826 4.6860 0.0000 4369.5658 -15531.5142 314.9560 -15512.8982 -15513.5759 316.9359 PRESSURE: 331100 0 0 0 0 0 0 0 0 0 GPRESSURE: 331100 0 0 0 0 0 0 0 0 0 PRESSAVG: 331100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331100 0 0 0 0 0 0 0 0 0 ENERGY: 331100 223.3219 683.5673 286.7661 41.1613 -22815.6872 1665.3340 6.5646 0.0000 4375.1359 -15533.8360 315.3575 -15515.9827 -15513.6612 314.3090 PRESSURE: 331150 0 0 0 0 0 0 0 0 0 GPRESSURE: 331150 0 0 0 0 0 0 0 0 0 PRESSAVG: 331150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331150 0 0 0 0 0 0 0 0 0 ENERGY: 331150 248.4369 718.4772 305.8586 42.7941 -23036.9626 1753.2036 6.2698 0.0000 4429.6633 -15532.2591 319.2878 -15513.4741 -15513.8996 317.5417 PRESSURE: 331200 0 0 0 0 0 0 0 0 0 GPRESSURE: 331200 0 0 0 0 0 0 0 0 0 PRESSAVG: 331200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331200 0 0 0 0 0 0 0 0 0 ENERGY: 331200 238.9661 728.1789 287.5109 43.6325 -22822.5998 1599.8835 3.9471 0.0000 4388.7442 -15531.7365 316.3384 -15512.7920 -15513.9833 315.8890 PRESSURE: 331250 0 0 0 0 0 0 0 0 0 GPRESSURE: 331250 0 0 0 0 0 0 0 0 0 PRESSAVG: 331250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331250 0 0 0 0 0 0 0 0 0 ENERGY: 331250 232.4927 671.3469 312.1226 37.9374 -22648.1650 1563.3795 3.5837 0.0000 4294.4555 -15532.8468 309.5421 -15514.8172 -15512.9364 315.2082 PRESSURE: 331300 0 0 0 0 0 0 0 0 0 GPRESSURE: 331300 0 0 0 0 0 0 0 0 0 PRESSAVG: 331300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331300 0 0 0 0 0 0 0 0 0 ENERGY: 331300 230.6195 684.7519 305.2386 35.7828 -22728.5487 1597.0646 4.7453 0.0000 4337.0663 -15533.2798 312.6135 -15515.1470 -15514.0355 311.4069 PRESSURE: 331350 0 0 0 0 0 0 0 0 0 GPRESSURE: 331350 0 0 0 0 0 0 0 0 0 PRESSAVG: 331350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331350 0 0 0 0 0 0 0 0 0 ENERGY: 331350 263.8881 708.2761 298.9277 50.9753 -22852.6245 1654.4993 5.2744 0.0000 4339.6039 -15531.1797 312.7964 -15512.3522 -15513.7438 315.0642 PRESSURE: 331400 0 0 0 0 0 0 0 0 0 GPRESSURE: 331400 0 0 0 0 0 0 0 0 0 PRESSAVG: 331400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331400 0 0 0 0 0 0 0 0 0 ENERGY: 331400 227.2178 699.9233 302.6873 37.3032 -22795.4051 1608.9536 2.8513 0.0000 4383.8508 -15532.6179 315.9857 -15514.4705 -15513.3674 315.1219 PRESSURE: 331450 0 0 0 0 0 0 0 0 0 GPRESSURE: 331450 0 0 0 0 0 0 0 0 0 PRESSAVG: 331450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331450 0 0 0 0 0 0 0 0 0 ENERGY: 331450 218.1628 738.9433 281.4414 41.7323 -22814.8557 1647.5068 9.4946 0.0000 4345.8806 -15531.6939 313.2488 -15513.1195 -15513.7055 314.0832 PRESSURE: 331500 0 0 0 0 0 0 0 0 0 GPRESSURE: 331500 0 0 0 0 0 0 0 0 0 PRESSAVG: 331500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331500 0 0 0 0 0 0 0 0 0 TIMING: 331500 CPU: 47080.6, 0.141496/step Wall: 47132.7, 0.141477/step, 6.62189 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 331500 240.1450 697.0240 307.4299 41.1787 -22780.0286 1662.3445 1.4302 0.0000 4299.1185 -15531.3577 309.8782 -15512.9138 -15513.6220 313.6096 PRESSURE: 331550 0 0 0 0 0 0 0 0 0 GPRESSURE: 331550 0 0 0 0 0 0 0 0 0 PRESSAVG: 331550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331550 0 0 0 0 0 0 0 0 0 ENERGY: 331550 234.7865 710.3988 305.4401 48.0131 -22713.4083 1628.4997 5.0430 0.0000 4249.1202 -15532.1069 306.2744 -15513.9706 -15513.6849 312.6128 PRESSURE: 331600 0 0 0 0 0 0 0 0 0 GPRESSURE: 331600 0 0 0 0 0 0 0 0 0 PRESSAVG: 331600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331600 0 0 0 0 0 0 0 0 0 ENERGY: 331600 223.1779 725.8268 302.7563 40.9180 -22782.8579 1579.8270 5.4234 0.0000 4373.4197 -15531.5089 315.2338 -15513.1493 -15513.7613 311.5916 PRESSURE: 331650 0 0 0 0 0 0 0 0 0 GPRESSURE: 331650 0 0 0 0 0 0 0 0 0 PRESSAVG: 331650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331650 0 0 0 0 0 0 0 0 0 ENERGY: 331650 254.7782 733.8480 290.5388 44.2361 -22888.2827 1715.9289 4.1033 0.0000 4314.1063 -15530.7430 310.9585 -15511.6216 -15513.9540 315.1585 PRESSURE: 331700 0 0 0 0 0 0 0 0 0 GPRESSURE: 331700 0 0 0 0 0 0 0 0 0 PRESSAVG: 331700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331700 0 0 0 0 0 0 0 0 0 ENERGY: 331700 209.5329 724.3859 285.2031 51.5580 -22727.1157 1578.8013 3.0701 0.0000 4341.8565 -15532.7080 312.9588 -15514.4686 -15513.4283 314.0376 PRESSURE: 331750 0 0 0 0 0 0 0 0 0 GPRESSURE: 331750 0 0 0 0 0 0 0 0 0 PRESSAVG: 331750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331750 0 0 0 0 0 0 0 0 0 ENERGY: 331750 231.7943 688.4104 294.8494 45.3310 -22701.9240 1581.0116 3.4132 0.0000 4324.6082 -15532.5058 311.7155 -15514.2131 -15513.4553 311.3546 PRESSURE: 331800 0 0 0 0 0 0 0 0 0 GPRESSURE: 331800 0 0 0 0 0 0 0 0 0 PRESSAVG: 331800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331800 0 0 0 0 0 0 0 0 0 ENERGY: 331800 229.2059 696.2757 307.8756 37.6014 -22651.7303 1539.1143 5.8911 0.0000 4304.7954 -15530.9710 310.2874 -15512.0623 -15513.4539 311.7723 PRESSURE: 331850 0 0 0 0 0 0 0 0 0 GPRESSURE: 331850 0 0 0 0 0 0 0 0 0 PRESSAVG: 331850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331850 0 0 0 0 0 0 0 0 0 ENERGY: 331850 240.0690 697.5444 300.0289 41.1258 -22792.7845 1615.0972 2.8188 0.0000 4364.8989 -15531.2016 314.6196 -15512.3655 -15513.5876 311.8662 PRESSURE: 331900 0 0 0 0 0 0 0 0 0 GPRESSURE: 331900 0 0 0 0 0 0 0 0 0 PRESSAVG: 331900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331900 0 0 0 0 0 0 0 0 0 ENERGY: 331900 230.2521 706.3675 298.9600 46.0286 -22885.8561 1711.1794 4.5940 0.0000 4355.9866 -15532.4877 313.9773 -15514.3035 -15513.3771 315.3189 PRESSURE: 331950 0 0 0 0 0 0 0 0 0 GPRESSURE: 331950 0 0 0 0 0 0 0 0 0 PRESSAVG: 331950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331950 0 0 0 0 0 0 0 0 0 ENERGY: 331950 246.7169 694.7016 312.2198 37.6894 -22670.4730 1544.1939 4.2927 0.0000 4299.2283 -15531.4304 309.8861 -15513.0047 -15513.4414 312.9268 PRESSURE: 332000 0 0 0 0 0 0 0 0 0 GPRESSURE: 332000 0 0 0 0 0 0 0 0 0 PRESSAVG: 332000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332000 0 0 0 0 0 0 0 0 0 TIMING: 332000 CPU: 47151.2, 0.141151/step Wall: 47203.3, 0.141147/step, 6.58686 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 332000 205.7853 730.9977 311.0954 45.5120 -22762.1396 1589.8654 3.8956 0.0000 4342.5790 -15532.4092 313.0108 -15514.1430 -15513.5200 312.2148 PRESSURE: 332050 0 0 0 0 0 0 0 0 0 GPRESSURE: 332050 0 0 0 0 0 0 0 0 0 PRESSAVG: 332050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332050 0 0 0 0 0 0 0 0 0 ENERGY: 332050 234.2728 686.7523 330.5863 39.8780 -22893.1609 1676.0332 5.1276 0.0000 4388.2663 -15532.2444 316.3040 -15513.6961 -15514.0848 315.4943 PRESSURE: 332100 0 0 0 0 0 0 0 0 0 GPRESSURE: 332100 0 0 0 0 0 0 0 0 0 PRESSAVG: 332100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332100 0 0 0 0 0 0 0 0 0 ENERGY: 332100 240.0053 675.6524 311.5859 36.7113 -22734.8090 1582.3055 5.6823 0.0000 4350.1273 -15532.7391 313.5549 -15514.6126 -15513.3438 313.1916 PRESSURE: 332150 0 0 0 0 0 0 0 0 0 GPRESSURE: 332150 0 0 0 0 0 0 0 0 0 PRESSAVG: 332150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332150 0 0 0 0 0 0 0 0 0 ENERGY: 332150 259.4227 684.4342 296.1394 33.2471 -22768.2430 1619.0818 4.5143 0.0000 4338.3000 -15533.1035 312.7024 -15515.0392 -15513.7686 313.2162 PRESSURE: 332200 0 0 0 0 0 0 0 0 0 GPRESSURE: 332200 0 0 0 0 0 0 0 0 0 PRESSAVG: 332200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332200 0 0 0 0 0 0 0 0 0 ENERGY: 332200 242.4564 708.6296 306.8777 40.4162 -22754.6863 1608.4888 2.1174 0.0000 4313.5409 -15532.1593 310.9178 -15513.8715 -15513.2511 312.8647 PRESSURE: 332250 0 0 0 0 0 0 0 0 0 GPRESSURE: 332250 0 0 0 0 0 0 0 0 0 PRESSAVG: 332250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332250 0 0 0 0 0 0 0 0 0 ENERGY: 332250 235.0119 704.3335 292.0190 39.0931 -22590.8515 1448.9051 3.2794 0.0000 4335.0359 -15533.1736 312.4671 -15515.3203 -15513.4694 312.1927 PRESSURE: 332300 0 0 0 0 0 0 0 0 0 GPRESSURE: 332300 0 0 0 0 0 0 0 0 0 PRESSAVG: 332300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332300 0 0 0 0 0 0 0 0 0 ENERGY: 332300 235.7136 707.6654 312.6641 44.9219 -22765.3174 1616.9308 2.6108 0.0000 4312.8081 -15532.0027 310.8650 -15513.6022 -15513.6476 310.4404 PRESSURE: 332350 0 0 0 0 0 0 0 0 0 GPRESSURE: 332350 0 0 0 0 0 0 0 0 0 PRESSAVG: 332350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332350 0 0 0 0 0 0 0 0 0 ENERGY: 332350 247.5252 709.0935 307.2052 41.0712 -22821.2756 1683.3636 5.6251 0.0000 4295.1171 -15532.2747 309.5898 -15513.7961 -15514.0147 312.9820 PRESSURE: 332400 0 0 0 0 0 0 0 0 0 GPRESSURE: 332400 0 0 0 0 0 0 0 0 0 PRESSAVG: 332400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332400 0 0 0 0 0 0 0 0 0 ENERGY: 332400 240.0354 706.0551 303.6216 34.4660 -22655.8280 1531.0737 5.0362 0.0000 4302.7170 -15532.8229 310.1376 -15514.5736 -15513.6843 311.7200 PRESSURE: 332450 0 0 0 0 0 0 0 0 0 GPRESSURE: 332450 0 0 0 0 0 0 0 0 0 PRESSAVG: 332450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332450 0 0 0 0 0 0 0 0 0 ENERGY: 332450 257.5867 723.9229 298.4091 37.5784 -22807.8382 1602.5285 3.0944 0.0000 4352.7101 -15532.0081 313.7411 -15513.2043 -15513.7432 312.5741 PRESSURE: 332500 0 0 0 0 0 0 0 0 0 GPRESSURE: 332500 0 0 0 0 0 0 0 0 0 PRESSAVG: 332500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332500 0 0 0 0 0 0 0 0 0 TIMING: 332500 CPU: 47221.7, 0.141021/step Wall: 47274.1, 0.141653/step, 6.59079 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 332500 219.8068 716.4454 298.0792 37.9269 -22703.6013 1539.6608 3.0123 0.0000 4355.9268 -15532.7430 313.9729 -15514.3813 -15513.2638 315.4508 PRESSURE: 332550 0 0 0 0 0 0 0 0 0 GPRESSURE: 332550 0 0 0 0 0 0 0 0 0 PRESSAVG: 332550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332550 0 0 0 0 0 0 0 0 0 ENERGY: 332550 257.3326 691.7751 309.9669 42.7329 -22732.5064 1536.7220 5.2748 0.0000 4357.2214 -15531.4807 314.0663 -15512.8666 -15513.2094 313.0454 PRESSURE: 332600 0 0 0 0 0 0 0 0 0 GPRESSURE: 332600 0 0 0 0 0 0 0 0 0 PRESSAVG: 332600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332600 0 0 0 0 0 0 0 0 0 ENERGY: 332600 209.4031 716.0309 304.6335 39.7120 -22685.6243 1548.2988 5.2446 0.0000 4329.1732 -15533.1282 312.0446 -15514.9961 -15513.3785 313.1715 PRESSURE: 332650 0 0 0 0 0 0 0 0 0 GPRESSURE: 332650 0 0 0 0 0 0 0 0 0 PRESSAVG: 332650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332650 0 0 0 0 0 0 0 0 0 ENERGY: 332650 243.8680 711.6233 296.3189 37.3219 -22965.1400 1707.8837 2.6964 0.0000 4432.4415 -15532.9863 319.4881 -15514.7928 -15513.7836 315.0571 PRESSURE: 332700 0 0 0 0 0 0 0 0 0 GPRESSURE: 332700 0 0 0 0 0 0 0 0 0 PRESSAVG: 332700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332700 0 0 0 0 0 0 0 0 0 ENERGY: 332700 268.5064 707.7006 308.5374 44.9392 -22810.9298 1594.8757 6.1527 0.0000 4349.9365 -15530.2815 313.5412 -15511.2378 -15513.6442 316.9626 PRESSURE: 332750 0 0 0 0 0 0 0 0 0 GPRESSURE: 332750 0 0 0 0 0 0 0 0 0 PRESSAVG: 332750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332750 0 0 0 0 0 0 0 0 0 ENERGY: 332750 218.7195 736.0615 304.6783 38.8635 -22805.1550 1555.9642 2.6338 0.0000 4414.4050 -15533.8291 318.1880 -15515.9132 -15513.4188 316.0228 PRESSURE: 332800 0 0 0 0 0 0 0 0 0 GPRESSURE: 332800 0 0 0 0 0 0 0 0 0 PRESSAVG: 332800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332800 0 0 0 0 0 0 0 0 0 ENERGY: 332800 250.8257 736.2361 305.9633 44.7272 -22866.1593 1658.1913 4.6912 0.0000 4334.5536 -15530.9709 312.4324 -15511.8963 -15513.7228 315.5873 PRESSURE: 332850 0 0 0 0 0 0 0 0 0 GPRESSURE: 332850 0 0 0 0 0 0 0 0 0 PRESSAVG: 332850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332850 0 0 0 0 0 0 0 0 0 ENERGY: 332850 229.4720 744.1290 298.3660 40.5314 -22699.7883 1514.3125 3.8746 0.0000 4337.1611 -15531.9416 312.6203 -15513.4069 -15513.4550 313.3901 PRESSURE: 332900 0 0 0 0 0 0 0 0 0 GPRESSURE: 332900 0 0 0 0 0 0 0 0 0 PRESSAVG: 332900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332900 0 0 0 0 0 0 0 0 0 ENERGY: 332900 256.0081 675.3959 308.1330 39.4777 -22706.4802 1580.1050 4.2990 0.0000 4310.7361 -15532.3253 310.7156 -15514.0057 -15513.5274 312.6711 PRESSURE: 332950 0 0 0 0 0 0 0 0 0 GPRESSURE: 332950 0 0 0 0 0 0 0 0 0 PRESSAVG: 332950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332950 0 0 0 0 0 0 0 0 0 ENERGY: 332950 241.7125 704.1818 300.3645 38.0691 -22826.8301 1622.0561 7.6435 0.0000 4380.6417 -15532.1609 315.7544 -15513.8626 -15513.6689 311.1871 PRESSURE: 333000 0 0 0 0 0 0 0 0 0 GPRESSURE: 333000 0 0 0 0 0 0 0 0 0 PRESSAVG: 333000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333000 0 0 0 0 0 0 0 0 0 TIMING: 333000 CPU: 47292.7, 0.142002/step Wall: 47345.1, 0.141984/step, 6.58646 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 333000 229.8141 716.2498 302.2431 40.5365 -22809.7038 1564.1812 3.5198 0.0000 4421.4830 -15531.6764 318.6982 -15513.1822 -15513.6045 314.2278 PRESSURE: 333050 0 0 0 0 0 0 0 0 0 GPRESSURE: 333050 0 0 0 0 0 0 0 0 0 PRESSAVG: 333050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333050 0 0 0 0 0 0 0 0 0 ENERGY: 333050 227.0455 721.5231 307.1929 43.7641 -22704.8041 1492.5599 4.4563 0.0000 4375.9873 -15532.2751 315.4189 -15514.3037 -15513.3135 313.0775 PRESSURE: 333100 0 0 0 0 0 0 0 0 0 GPRESSURE: 333100 0 0 0 0 0 0 0 0 0 PRESSAVG: 333100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333100 0 0 0 0 0 0 0 0 0 ENERGY: 333100 245.3686 735.7580 301.5212 46.1228 -22846.0299 1606.7360 2.4803 0.0000 4376.5917 -15531.4514 315.4625 -15512.9238 -15513.7299 314.3336 PRESSURE: 333150 0 0 0 0 0 0 0 0 0 GPRESSURE: 333150 0 0 0 0 0 0 0 0 0 PRESSAVG: 333150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333150 0 0 0 0 0 0 0 0 0 ENERGY: 333150 236.5441 691.4138 302.6111 41.4955 -22737.7603 1576.7014 2.6909 0.0000 4354.3015 -15532.0019 313.8558 -15513.7070 -15513.4651 314.4363 PRESSURE: 333200 0 0 0 0 0 0 0 0 0 GPRESSURE: 333200 0 0 0 0 0 0 0 0 0 PRESSAVG: 333200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333200 0 0 0 0 0 0 0 0 0 ENERGY: 333200 212.9321 712.8423 327.1886 38.1723 -22730.3984 1568.0237 3.7460 0.0000 4334.6736 -15532.8198 312.4410 -15514.7358 -15513.6811 313.8602 PRESSURE: 333250 0 0 0 0 0 0 0 0 0 GPRESSURE: 333250 0 0 0 0 0 0 0 0 0 PRESSAVG: 333250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333250 0 0 0 0 0 0 0 0 0 ENERGY: 333250 235.0152 701.3971 310.0859 41.5196 -22678.0280 1462.1861 2.6627 0.0000 4393.4265 -15531.7349 316.6759 -15513.5001 -15513.1822 312.2606 PRESSURE: 333300 0 0 0 0 0 0 0 0 0 GPRESSURE: 333300 0 0 0 0 0 0 0 0 0 PRESSAVG: 333300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333300 0 0 0 0 0 0 0 0 0 ENERGY: 333300 243.0806 699.2995 325.6723 45.9293 -22731.5639 1609.4955 3.3899 0.0000 4273.1917 -15531.5050 308.0094 -15513.1732 -15513.3381 312.3414 PRESSURE: 333350 0 0 0 0 0 0 0 0 0 GPRESSURE: 333350 0 0 0 0 0 0 0 0 0 PRESSAVG: 333350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333350 0 0 0 0 0 0 0 0 0 ENERGY: 333350 230.1294 693.0835 310.6619 32.7350 -22866.0972 1658.6825 1.9284 0.0000 4406.1107 -15532.7659 317.5902 -15514.9111 -15513.3373 315.5266 PRESSURE: 333400 0 0 0 0 0 0 0 0 0 GPRESSURE: 333400 0 0 0 0 0 0 0 0 0 PRESSAVG: 333400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333400 0 0 0 0 0 0 0 0 0 ENERGY: 333400 241.2621 735.5148 304.9670 40.1272 -22832.1649 1639.8454 2.7916 0.0000 4337.0964 -15530.5604 312.6157 -15511.9612 -15513.6465 313.6538 PRESSURE: 333450 0 0 0 0 0 0 0 0 0 GPRESSURE: 333450 0 0 0 0 0 0 0 0 0 PRESSAVG: 333450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333450 0 0 0 0 0 0 0 0 0 ENERGY: 333450 231.0557 709.0240 307.0985 39.0607 -22693.9674 1567.6628 2.2078 0.0000 4306.9125 -15530.9454 310.4400 -15512.5473 -15513.3150 312.7632 PRESSURE: 333500 0 0 0 0 0 0 0 0 0 GPRESSURE: 333500 0 0 0 0 0 0 0 0 0 PRESSAVG: 333500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333500 0 0 0 0 0 0 0 0 0 TIMING: 333500 CPU: 47363.9, 0.142286/step Wall: 47416.2, 0.142267/step, 6.57986 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 333500 256.1263 717.8721 295.6221 37.1858 -22699.9809 1560.0647 5.4186 0.0000 4297.5105 -15530.1808 309.7623 -15511.6142 -15513.2547 311.6897 PRESSURE: 333550 0 0 0 0 0 0 0 0 0 GPRESSURE: 333550 0 0 0 0 0 0 0 0 0 PRESSAVG: 333550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333550 0 0 0 0 0 0 0 0 0 ENERGY: 333550 249.5165 678.9836 309.4664 39.2572 -22803.7042 1653.2671 1.5736 0.0000 4339.5238 -15532.1161 312.7906 -15514.1763 -15513.1203 315.0960 PRESSURE: 333600 0 0 0 0 0 0 0 0 0 GPRESSURE: 333600 0 0 0 0 0 0 0 0 0 PRESSAVG: 333600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333600 0 0 0 0 0 0 0 0 0 ENERGY: 333600 225.4636 700.9673 302.1880 40.1229 -22833.7162 1657.1577 4.7078 0.0000 4371.0920 -15532.0168 315.0660 -15513.8200 -15513.7803 316.5276 PRESSURE: 333650 0 0 0 0 0 0 0 0 0 GPRESSURE: 333650 0 0 0 0 0 0 0 0 0 PRESSAVG: 333650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333650 0 0 0 0 0 0 0 0 0 ENERGY: 333650 258.2178 700.3369 288.4144 40.7029 -22694.1215 1513.0343 5.7160 0.0000 4355.7036 -15531.9957 313.9569 -15513.7993 -15513.1362 314.9489 PRESSURE: 333700 0 0 0 0 0 0 0 0 0 GPRESSURE: 333700 0 0 0 0 0 0 0 0 0 PRESSAVG: 333700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333700 0 0 0 0 0 0 0 0 0 ENERGY: 333700 250.9311 696.6530 301.9764 36.1095 -22708.3553 1548.4533 5.3123 0.0000 4337.1735 -15531.7463 312.6212 -15513.2895 -15513.7484 312.0870 PRESSURE: 333750 0 0 0 0 0 0 0 0 0 GPRESSURE: 333750 0 0 0 0 0 0 0 0 0 PRESSAVG: 333750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333750 0 0 0 0 0 0 0 0 0 ENERGY: 333750 226.2871 689.0122 298.7977 40.4636 -22591.3038 1493.5852 4.4847 0.0000 4306.5371 -15532.1361 310.4130 -15513.7432 -15513.6958 310.0561 PRESSURE: 333800 0 0 0 0 0 0 0 0 0 GPRESSURE: 333800 0 0 0 0 0 0 0 0 0 PRESSAVG: 333800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333800 0 0 0 0 0 0 0 0 0 ENERGY: 333800 211.9952 744.4446 291.8667 36.2064 -22859.8899 1632.6754 5.0637 0.0000 4404.9235 -15532.7142 317.5046 -15514.5884 -15513.4763 312.8817 PRESSURE: 333850 0 0 0 0 0 0 0 0 0 GPRESSURE: 333850 0 0 0 0 0 0 0 0 0 PRESSAVG: 333850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333850 0 0 0 0 0 0 0 0 0 ENERGY: 333850 221.7337 720.5176 310.6976 42.5719 -22710.9946 1544.4229 4.8109 0.0000 4335.2883 -15530.9518 312.4853 -15512.6934 -15513.2578 314.8937 PRESSURE: 333900 0 0 0 0 0 0 0 0 0 GPRESSURE: 333900 0 0 0 0 0 0 0 0 0 PRESSAVG: 333900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333900 0 0 0 0 0 0 0 0 0 ENERGY: 333900 249.9590 684.3647 303.0286 32.8551 -22729.7110 1599.9010 7.3403 0.0000 4320.3225 -15531.9399 311.4066 -15513.8989 -15513.1581 313.9618 PRESSURE: 333950 0 0 0 0 0 0 0 0 0 GPRESSURE: 333950 0 0 0 0 0 0 0 0 0 PRESSAVG: 333950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333950 0 0 0 0 0 0 0 0 0 ENERGY: 333950 207.3416 708.6883 293.2376 47.2863 -22705.8719 1557.5388 0.3845 0.0000 4358.5484 -15532.8465 314.1619 -15515.1086 -15513.2152 313.1075 PRESSURE: 334000 0 0 0 0 0 0 0 0 0 GPRESSURE: 334000 0 0 0 0 0 0 0 0 0 PRESSAVG: 334000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334000 0 0 0 0 0 0 0 0 0 TIMING: 334000 CPU: 47435.2, 0.142712/step Wall: 47487.6, 0.142691/step, 6.57964 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 334000 229.2225 695.9677 289.7129 39.2741 -22760.6097 1585.0704 2.7334 0.0000 4387.0887 -15531.5400 316.2191 -15513.1062 -15513.4655 314.5453 PRESSURE: 334050 0 0 0 0 0 0 0 0 0 GPRESSURE: 334050 0 0 0 0 0 0 0 0 0 PRESSAVG: 334050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334050 0 0 0 0 0 0 0 0 0 ENERGY: 334050 234.0377 731.6651 295.1662 39.2567 -22831.5175 1599.7187 5.0533 0.0000 4395.3367 -15531.2832 316.8136 -15513.0092 -15513.0579 317.5300 PRESSURE: 334100 0 0 0 0 0 0 0 0 0 GPRESSURE: 334100 0 0 0 0 0 0 0 0 0 PRESSAVG: 334100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334100 0 0 0 0 0 0 0 0 0 ENERGY: 334100 226.5749 682.9512 298.9201 43.3975 -22699.0550 1528.9096 8.2142 0.0000 4376.6583 -15533.4291 315.4673 -15515.8647 -15513.5905 316.1552 PRESSURE: 334150 0 0 0 0 0 0 0 0 0 GPRESSURE: 334150 0 0 0 0 0 0 0 0 0 PRESSAVG: 334150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334150 0 0 0 0 0 0 0 0 0 ENERGY: 334150 233.4515 705.0493 300.9769 36.9001 -22983.7940 1723.2412 2.8699 0.0000 4448.9482 -15532.3569 320.6779 -15514.1013 -15513.6248 316.9717 PRESSURE: 334200 0 0 0 0 0 0 0 0 0 GPRESSURE: 334200 0 0 0 0 0 0 0 0 0 PRESSAVG: 334200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334200 0 0 0 0 0 0 0 0 0 ENERGY: 334200 213.6609 726.8919 291.3610 42.0499 -22814.1101 1592.3794 6.4723 0.0000 4409.5665 -15531.7283 317.8393 -15513.1396 -15513.6913 317.5318 PRESSURE: 334250 0 0 0 0 0 0 0 0 0 GPRESSURE: 334250 0 0 0 0 0 0 0 0 0 PRESSAVG: 334250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334250 0 0 0 0 0 0 0 0 0 ENERGY: 334250 248.2020 712.3219 300.8030 39.3171 -22681.4775 1492.2173 3.4034 0.0000 4353.5083 -15531.7047 313.7986 -15513.2007 -15513.5213 315.7752 PRESSURE: 334300 0 0 0 0 0 0 0 0 0 GPRESSURE: 334300 0 0 0 0 0 0 0 0 0 PRESSAVG: 334300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334300 0 0 0 0 0 0 0 0 0 ENERGY: 334300 238.3805 655.1772 301.1133 45.0012 -22845.0791 1619.4859 2.3310 0.0000 4449.4848 -15534.1052 320.7165 -15516.2959 -15513.9553 315.0605 PRESSURE: 334350 0 0 0 0 0 0 0 0 0 GPRESSURE: 334350 0 0 0 0 0 0 0 0 0 PRESSAVG: 334350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334350 0 0 0 0 0 0 0 0 0 ENERGY: 334350 222.7279 693.4378 286.5855 46.1641 -22799.3235 1623.0712 1.7627 0.0000 4394.3239 -15531.2504 316.7406 -15513.0287 -15512.9942 316.2962 PRESSURE: 334400 0 0 0 0 0 0 0 0 0 GPRESSURE: 334400 0 0 0 0 0 0 0 0 0 PRESSAVG: 334400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334400 0 0 0 0 0 0 0 0 0 ENERGY: 334400 223.2500 670.4865 298.5888 44.9565 -22848.3440 1564.0974 3.8443 0.0000 4508.4761 -15534.6444 324.9686 -15517.2822 -15513.6161 317.8664 PRESSURE: 334450 0 0 0 0 0 0 0 0 0 GPRESSURE: 334450 0 0 0 0 0 0 0 0 0 PRESSAVG: 334450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334450 0 0 0 0 0 0 0 0 0 ENERGY: 334450 229.8626 705.7607 301.2278 46.7902 -22748.6529 1545.3485 6.6319 0.0000 4381.6750 -15531.3562 315.8289 -15513.1676 -15513.4057 315.9894 PRESSURE: 334500 0 0 0 0 0 0 0 0 0 GPRESSURE: 334500 0 0 0 0 0 0 0 0 0 PRESSAVG: 334500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334500 0 0 0 0 0 0 0 0 0 TIMING: 334500 CPU: 47506.2, 0.142082/step Wall: 47559, 0.142725/step, 6.56137 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 334500 231.8233 686.0602 296.5971 42.4882 -22827.1194 1625.2364 1.7299 0.0000 4411.3427 -15531.8418 317.9673 -15513.6717 -15513.5823 314.2851 PRESSURE: 334550 0 0 0 0 0 0 0 0 0 GPRESSURE: 334550 0 0 0 0 0 0 0 0 0 PRESSAVG: 334550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334550 0 0 0 0 0 0 0 0 0 ENERGY: 334550 230.5869 692.5934 300.5724 46.5670 -22828.3070 1635.1328 3.3174 0.0000 4388.1150 -15531.4221 316.2930 -15513.1352 -15513.3328 316.8874 PRESSURE: 334600 0 0 0 0 0 0 0 0 0 GPRESSURE: 334600 0 0 0 0 0 0 0 0 0 PRESSAVG: 334600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334600 0 0 0 0 0 0 0 0 0 ENERGY: 334600 217.7682 702.0967 298.6943 40.4250 -22749.1683 1545.6288 4.6055 0.0000 4407.0763 -15532.8734 317.6598 -15514.8474 -15513.8460 314.4651 PRESSURE: 334650 0 0 0 0 0 0 0 0 0 GPRESSURE: 334650 0 0 0 0 0 0 0 0 0 PRESSAVG: 334650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334650 0 0 0 0 0 0 0 0 0 ENERGY: 334650 219.2941 701.0523 300.3886 46.7544 -22828.3794 1619.9795 1.4228 0.0000 4407.5503 -15531.9374 317.6939 -15513.5231 -15513.7888 315.4212 PRESSURE: 334700 0 0 0 0 0 0 0 0 0 GPRESSURE: 334700 0 0 0 0 0 0 0 0 0 PRESSAVG: 334700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334700 0 0 0 0 0 0 0 0 0 ENERGY: 334700 220.6245 667.7126 309.8872 42.9940 -22790.0280 1653.8381 3.2292 0.0000 4360.7864 -15530.9562 314.3232 -15512.5649 -15513.2429 312.2957 PRESSURE: 334750 0 0 0 0 0 0 0 0 0 GPRESSURE: 334750 0 0 0 0 0 0 0 0 0 PRESSAVG: 334750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334750 0 0 0 0 0 0 0 0 0 ENERGY: 334750 216.2479 697.2471 321.7727 42.4605 -22829.8915 1659.9680 4.7586 0.0000 4355.0296 -15532.4072 313.9083 -15514.2212 -15513.4209 314.0899 PRESSURE: 334800 0 0 0 0 0 0 0 0 0 GPRESSURE: 334800 0 0 0 0 0 0 0 0 0 PRESSAVG: 334800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334800 0 0 0 0 0 0 0 0 0 ENERGY: 334800 257.5568 690.4710 308.8294 42.5253 -22706.1915 1514.2898 1.6863 0.0000 4358.8812 -15531.9517 314.1859 -15513.8825 -15513.0323 314.1755 PRESSURE: 334850 0 0 0 0 0 0 0 0 0 GPRESSURE: 334850 0 0 0 0 0 0 0 0 0 PRESSAVG: 334850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334850 0 0 0 0 0 0 0 0 0 ENERGY: 334850 219.0548 690.4895 306.0816 46.0322 -22648.7421 1496.8829 4.6828 0.0000 4353.6235 -15531.8950 313.8069 -15513.7192 -15513.4198 312.7131 PRESSURE: 334900 0 0 0 0 0 0 0 0 0 GPRESSURE: 334900 0 0 0 0 0 0 0 0 0 PRESSAVG: 334900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334900 0 0 0 0 0 0 0 0 0 ENERGY: 334900 243.1199 738.4162 308.5366 38.7024 -22726.7535 1540.0455 5.9442 0.0000 4321.4862 -15530.5024 311.4905 -15512.1112 -15513.1329 312.1933 PRESSURE: 334950 0 0 0 0 0 0 0 0 0 GPRESSURE: 334950 0 0 0 0 0 0 0 0 0 PRESSAVG: 334950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334950 0 0 0 0 0 0 0 0 0 ENERGY: 334950 263.6130 696.8139 292.0754 39.1327 -22769.8477 1606.9576 4.9436 0.0000 4335.7258 -15530.5857 312.5169 -15511.8598 -15513.4276 313.4623 PRESSURE: 335000 0 0 0 0 0 0 0 0 0 GPRESSURE: 335000 0 0 0 0 0 0 0 0 0 PRESSAVG: 335000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335000 0 0 0 0 0 0 0 0 0 TIMING: 335000 CPU: 47577.2, 0.141928/step Wall: 47629.9, 0.141908/step, 6.50413 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 335000 237.9944 680.1827 300.6293 41.6637 -22733.5246 1534.5176 6.5336 0.0000 4399.4444 -15532.5589 317.1097 -15514.6026 -15512.9924 315.0502 PRESSURE: 335050 0 0 0 0 0 0 0 0 0 GPRESSURE: 335050 0 0 0 0 0 0 0 0 0 PRESSAVG: 335050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335050 0 0 0 0 0 0 0 0 0 ENERGY: 335050 237.7880 714.4220 309.5871 43.2073 -22716.7407 1486.6268 2.5576 0.0000 4390.6707 -15531.8812 316.4773 -15513.7115 -15513.5886 314.4994 PRESSURE: 335100 0 0 0 0 0 0 0 0 0 GPRESSURE: 335100 0 0 0 0 0 0 0 0 0 PRESSAVG: 335100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335100 0 0 0 0 0 0 0 0 0 ENERGY: 335100 233.5149 650.7368 307.6483 50.7039 -22737.8141 1608.9059 4.4319 0.0000 4349.6943 -15532.1780 313.5237 -15514.3285 -15513.0978 314.4470 PRESSURE: 335150 0 0 0 0 0 0 0 0 0 GPRESSURE: 335150 0 0 0 0 0 0 0 0 0 PRESSAVG: 335150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335150 0 0 0 0 0 0 0 0 0 ENERGY: 335150 229.4576 685.1128 294.3039 42.4461 -22599.9658 1473.6428 3.3863 0.0000 4339.3064 -15532.3098 312.7750 -15514.6846 -15513.0297 313.4826 PRESSURE: 335200 0 0 0 0 0 0 0 0 0 GPRESSURE: 335200 0 0 0 0 0 0 0 0 0 PRESSAVG: 335200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335200 0 0 0 0 0 0 0 0 0 ENERGY: 335200 241.5746 697.4912 292.4792 39.9287 -22722.6210 1596.2391 4.1846 0.0000 4320.2308 -15530.4929 311.4000 -15512.3048 -15512.9424 312.0837 PRESSURE: 335250 0 0 0 0 0 0 0 0 0 GPRESSURE: 335250 0 0 0 0 0 0 0 0 0 PRESSAVG: 335250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335250 0 0 0 0 0 0 0 0 0 ENERGY: 335250 217.6753 701.9553 301.5340 38.9797 -22738.5056 1584.7309 4.9361 0.0000 4358.2830 -15530.4113 314.1428 -15512.0408 -15513.6512 312.1440 PRESSURE: 335300 0 0 0 0 0 0 0 0 0 GPRESSURE: 335300 0 0 0 0 0 0 0 0 0 PRESSAVG: 335300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335300 0 0 0 0 0 0 0 0 0 ENERGY: 335300 231.0588 705.1885 296.1957 45.2730 -22696.8257 1525.1475 4.4235 0.0000 4357.5707 -15531.9679 314.0914 -15514.2286 -15513.3127 312.4678 PRESSURE: 335350 0 0 0 0 0 0 0 0 0 GPRESSURE: 335350 0 0 0 0 0 0 0 0 0 PRESSAVG: 335350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335350 0 0 0 0 0 0 0 0 0 ENERGY: 335350 249.9649 686.3310 306.4822 36.5830 -22654.8488 1508.8347 6.9964 0.0000 4328.4136 -15531.2430 311.9898 -15513.0634 -15513.6844 311.8400 PRESSURE: 335400 0 0 0 0 0 0 0 0 0 GPRESSURE: 335400 0 0 0 0 0 0 0 0 0 PRESSAVG: 335400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335400 0 0 0 0 0 0 0 0 0 ENERGY: 335400 226.4100 745.9615 294.2415 42.0270 -22726.5734 1606.6846 2.9606 0.0000 4277.5902 -15530.6980 308.3265 -15512.4792 -15513.2930 310.7951 PRESSURE: 335450 0 0 0 0 0 0 0 0 0 GPRESSURE: 335450 0 0 0 0 0 0 0 0 0 PRESSAVG: 335450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335450 0 0 0 0 0 0 0 0 0 ENERGY: 335450 235.6493 708.1372 295.4857 39.4463 -22780.0928 1568.5309 2.1440 0.0000 4399.9071 -15530.7922 317.1430 -15512.7451 -15513.3692 313.9028 PRESSURE: 335500 0 0 0 0 0 0 0 0 0 GPRESSURE: 335500 0 0 0 0 0 0 0 0 0 PRESSAVG: 335500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335500 0 0 0 0 0 0 0 0 0 TIMING: 335500 CPU: 47648, 0.14161/step Wall: 47700.7, 0.14159/step, 6.46989 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 335500 246.3383 692.2253 288.3686 44.1167 -22684.7687 1544.4753 4.2776 0.0000 4334.4306 -15530.5362 312.4235 -15512.4337 -15513.8129 315.4467 PRESSURE: 335550 0 0 0 0 0 0 0 0 0 GPRESSURE: 335550 0 0 0 0 0 0 0 0 0 PRESSAVG: 335550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335550 0 0 0 0 0 0 0 0 0 ENERGY: 335550 221.7361 709.7278 298.0069 48.0978 -22711.8990 1560.2636 4.7444 0.0000 4336.9906 -15532.3318 312.6080 -15514.6825 -15514.1713 312.8096 PRESSURE: 335600 0 0 0 0 0 0 0 0 0 GPRESSURE: 335600 0 0 0 0 0 0 0 0 0 PRESSAVG: 335600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335600 0 0 0 0 0 0 0 0 0 ENERGY: 335600 246.3330 690.0517 298.0284 43.6414 -22818.3953 1655.0873 4.9902 0.0000 4348.3382 -15531.9251 313.4260 -15514.2704 -15513.6303 310.7602 PRESSURE: 335650 0 0 0 0 0 0 0 0 0 GPRESSURE: 335650 0 0 0 0 0 0 0 0 0 PRESSAVG: 335650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335650 0 0 0 0 0 0 0 0 0 ENERGY: 335650 231.5939 702.0449 302.5498 39.7506 -22879.8879 1676.8035 4.1144 0.0000 4390.6439 -15532.3870 316.4753 -15514.6705 -15513.9151 313.8351 PRESSURE: 335700 0 0 0 0 0 0 0 0 0 GPRESSURE: 335700 0 0 0 0 0 0 0 0 0 PRESSAVG: 335700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335700 0 0 0 0 0 0 0 0 0 ENERGY: 335700 228.1635 698.5491 296.4188 39.2308 -22780.5170 1622.0546 5.4405 0.0000 4358.5459 -15532.1138 314.1617 -15514.3031 -15513.6139 313.1303 PRESSURE: 335750 0 0 0 0 0 0 0 0 0 GPRESSURE: 335750 0 0 0 0 0 0 0 0 0 PRESSAVG: 335750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335750 0 0 0 0 0 0 0 0 0 ENERGY: 335750 233.0525 711.4969 299.2693 42.5259 -22925.1206 1756.4201 3.2208 0.0000 4347.4230 -15531.7120 313.3600 -15513.5648 -15513.8268 314.0514 PRESSURE: 335800 0 0 0 0 0 0 0 0 0 GPRESSURE: 335800 0 0 0 0 0 0 0 0 0 PRESSAVG: 335800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335800 0 0 0 0 0 0 0 0 0 ENERGY: 335800 232.5009 705.8081 292.4937 36.3237 -22809.0758 1608.7884 8.5804 0.0000 4392.7484 -15531.8322 316.6270 -15513.8546 -15513.3962 314.2899 PRESSURE: 335850 0 0 0 0 0 0 0 0 0 GPRESSURE: 335850 0 0 0 0 0 0 0 0 0 PRESSAVG: 335850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335850 0 0 0 0 0 0 0 0 0 ENERGY: 335850 205.7265 722.9221 297.8538 40.3894 -22658.5690 1523.5717 5.8154 0.0000 4330.2938 -15531.9962 312.1253 -15513.9508 -15513.8438 311.6829 PRESSURE: 335900 0 0 0 0 0 0 0 0 0 GPRESSURE: 335900 0 0 0 0 0 0 0 0 0 PRESSAVG: 335900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335900 0 0 0 0 0 0 0 0 0 ENERGY: 335900 216.5242 649.6071 304.9812 49.2168 -22730.8792 1674.1837 4.4776 0.0000 4300.2100 -15531.6786 309.9569 -15513.6007 -15513.7380 310.8528 PRESSURE: 335950 0 0 0 0 0 0 0 0 0 GPRESSURE: 335950 0 0 0 0 0 0 0 0 0 PRESSAVG: 335950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335950 0 0 0 0 0 0 0 0 0 ENERGY: 335950 228.4577 701.9642 314.0859 38.0085 -22823.6427 1607.0009 3.9718 0.0000 4397.4978 -15532.6559 316.9694 -15514.8237 -15513.7957 316.0109 PRESSURE: 336000 0 0 0 0 0 0 0 0 0 GPRESSURE: 336000 0 0 0 0 0 0 0 0 0 PRESSAVG: 336000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336000 0 0 0 0 0 0 0 0 0 TIMING: 336000 CPU: 47719.1, 0.14225/step Wall: 47771.8, 0.142245/step, 6.48005 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 336000 227.0148 729.0885 290.8472 37.9087 -22720.9286 1565.1563 6.6032 0.0000 4332.9600 -15531.3499 312.3175 -15513.2263 -15513.3687 312.9690 PRESSURE: 336050 0 0 0 0 0 0 0 0 0 GPRESSURE: 336050 0 0 0 0 0 0 0 0 0 PRESSAVG: 336050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336050 0 0 0 0 0 0 0 0 0 ENERGY: 336050 227.2780 698.1407 294.1867 40.4158 -22707.4737 1516.2575 8.5464 0.0000 4390.9599 -15531.6886 316.4981 -15513.5946 -15513.4990 314.2790 PRESSURE: 336100 0 0 0 0 0 0 0 0 0 GPRESSURE: 336100 0 0 0 0 0 0 0 0 0 PRESSAVG: 336100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336100 0 0 0 0 0 0 0 0 0 ENERGY: 336100 243.1749 695.1443 312.1900 36.2629 -22760.6255 1547.6976 5.0788 0.0000 4389.0716 -15532.0054 316.3620 -15513.8788 -15513.7921 315.0868 PRESSURE: 336150 0 0 0 0 0 0 0 0 0 GPRESSURE: 336150 0 0 0 0 0 0 0 0 0 PRESSAVG: 336150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336150 0 0 0 0 0 0 0 0 0 ENERGY: 336150 220.4471 690.4489 297.1228 38.9221 -22846.5363 1678.8823 1.3653 0.0000 4388.2824 -15531.0655 316.3051 -15512.7847 -15513.2732 315.5697 PRESSURE: 336200 0 0 0 0 0 0 0 0 0 GPRESSURE: 336200 0 0 0 0 0 0 0 0 0 PRESSAVG: 336200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336200 0 0 0 0 0 0 0 0 0 ENERGY: 336200 225.4019 693.1443 289.6670 38.8258 -22742.6981 1580.7040 5.6306 0.0000 4378.0481 -15531.2763 315.5674 -15512.9490 -15513.5935 314.4206 PRESSURE: 336250 0 0 0 0 0 0 0 0 0 GPRESSURE: 336250 0 0 0 0 0 0 0 0 0 PRESSAVG: 336250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336250 0 0 0 0 0 0 0 0 0 ENERGY: 336250 230.8918 686.5056 301.1823 44.2665 -22849.1118 1649.2595 7.1681 0.0000 4397.3854 -15532.4528 316.9613 -15514.3790 -15513.7017 315.1350 PRESSURE: 336300 0 0 0 0 0 0 0 0 0 GPRESSURE: 336300 0 0 0 0 0 0 0 0 0 PRESSAVG: 336300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336300 0 0 0 0 0 0 0 0 0 ENERGY: 336300 237.6101 685.6971 287.2241 52.2439 -22875.2866 1611.3242 4.2896 0.0000 4464.6843 -15532.2134 321.8121 -15514.1271 -15513.6259 319.6395 PRESSURE: 336350 0 0 0 0 0 0 0 0 0 GPRESSURE: 336350 0 0 0 0 0 0 0 0 0 PRESSAVG: 336350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336350 0 0 0 0 0 0 0 0 0 ENERGY: 336350 244.2343 680.9480 306.9400 36.9653 -22798.6331 1626.3068 5.9417 0.0000 4365.8720 -15531.4250 314.6898 -15513.1482 -15513.4373 318.0538 PRESSURE: 336400 0 0 0 0 0 0 0 0 0 GPRESSURE: 336400 0 0 0 0 0 0 0 0 0 PRESSAVG: 336400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336400 0 0 0 0 0 0 0 0 0 ENERGY: 336400 228.0710 708.2947 303.7004 39.0480 -22922.4050 1742.2553 7.0798 0.0000 4361.7919 -15532.1638 314.3957 -15513.8838 -15513.4474 314.2500 PRESSURE: 336450 0 0 0 0 0 0 0 0 0 GPRESSURE: 336450 0 0 0 0 0 0 0 0 0 PRESSAVG: 336450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336450 0 0 0 0 0 0 0 0 0 ENERGY: 336450 245.9469 700.3070 297.0024 45.2850 -22786.0271 1620.4763 5.6276 0.0000 4339.5929 -15531.7891 312.7956 -15513.2797 -15513.5727 315.0032 PRESSURE: 336500 0 0 0 0 0 0 0 0 0 GPRESSURE: 336500 0 0 0 0 0 0 0 0 0 PRESSAVG: 336500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336500 0 0 0 0 0 0 0 0 0 TIMING: 336500 CPU: 47790.1, 0.141916/step Wall: 47843.1, 0.142556/step, 6.47441 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 336500 232.0719 690.8966 294.1925 40.1133 -22788.5445 1633.3807 3.0206 0.0000 4363.2051 -15531.6638 314.4976 -15513.0300 -15513.3926 316.0990 PRESSURE: 336550 0 0 0 0 0 0 0 0 0 GPRESSURE: 336550 0 0 0 0 0 0 0 0 0 PRESSAVG: 336550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336550 0 0 0 0 0 0 0 0 0 ENERGY: 336550 256.5726 703.9918 302.5424 43.1108 -22694.8700 1570.2421 3.2761 0.0000 4284.0629 -15531.0713 308.7930 -15512.6582 -15512.8193 315.6958 PRESSURE: 336600 0 0 0 0 0 0 0 0 0 GPRESSURE: 336600 0 0 0 0 0 0 0 0 0 PRESSAVG: 336600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336600 0 0 0 0 0 0 0 0 0 ENERGY: 336600 227.2779 683.5378 304.7298 37.2407 -22812.3869 1649.1812 6.0217 0.0000 4372.1513 -15532.2464 315.1424 -15513.9288 -15513.6730 313.0913 PRESSURE: 336650 0 0 0 0 0 0 0 0 0 GPRESSURE: 336650 0 0 0 0 0 0 0 0 0 PRESSAVG: 336650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336650 0 0 0 0 0 0 0 0 0 ENERGY: 336650 251.3546 670.7783 300.3564 40.4945 -22786.0551 1653.1415 5.2559 0.0000 4334.2056 -15530.4684 312.4073 -15511.7818 -15513.0220 314.7660 PRESSURE: 336700 0 0 0 0 0 0 0 0 0 GPRESSURE: 336700 0 0 0 0 0 0 0 0 0 PRESSAVG: 336700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336700 0 0 0 0 0 0 0 0 0 ENERGY: 336700 229.0188 717.6681 289.2149 40.7608 -22831.7773 1691.7053 7.2107 0.0000 4325.6419 -15530.5569 311.7900 -15511.8211 -15513.3497 312.0424 PRESSURE: 336750 0 0 0 0 0 0 0 0 0 GPRESSURE: 336750 0 0 0 0 0 0 0 0 0 PRESSAVG: 336750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336750 0 0 0 0 0 0 0 0 0 ENERGY: 336750 220.7356 697.3073 295.8126 38.0178 -22764.7039 1593.6825 9.3819 0.0000 4376.7394 -15533.0268 315.4731 -15514.9236 -15513.6953 313.5160 PRESSURE: 336800 0 0 0 0 0 0 0 0 0 GPRESSURE: 336800 0 0 0 0 0 0 0 0 0 PRESSAVG: 336800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336800 0 0 0 0 0 0 0 0 0 ENERGY: 336800 237.9814 715.2477 294.2969 42.1078 -22787.2302 1621.2177 2.9194 0.0000 4341.6283 -15531.8310 312.9423 -15513.2443 -15513.7942 314.4000 PRESSURE: 336850 0 0 0 0 0 0 0 0 0 GPRESSURE: 336850 0 0 0 0 0 0 0 0 0 PRESSAVG: 336850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336850 0 0 0 0 0 0 0 0 0 ENERGY: 336850 227.9371 714.1269 279.7117 40.3454 -22728.5090 1565.7559 4.6085 0.0000 4362.9722 -15533.0513 314.4808 -15514.9444 -15513.8903 316.3870 PRESSURE: 336900 0 0 0 0 0 0 0 0 0 GPRESSURE: 336900 0 0 0 0 0 0 0 0 0 PRESSAVG: 336900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336900 0 0 0 0 0 0 0 0 0 ENERGY: 336900 214.7326 732.3429 279.7414 39.0174 -22577.4011 1468.5981 6.4352 0.0000 4305.9216 -15530.6119 310.3686 -15512.4727 -15512.4849 313.5250 PRESSURE: 336950 0 0 0 0 0 0 0 0 0 GPRESSURE: 336950 0 0 0 0 0 0 0 0 0 PRESSAVG: 336950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336950 0 0 0 0 0 0 0 0 0 ENERGY: 336950 231.5840 661.2857 289.9975 39.6284 -22935.8211 1741.5759 7.8705 0.0000 4431.0356 -15532.8434 319.3867 -15515.0801 -15513.8016 312.9946 PRESSURE: 337000 0 0 0 0 0 0 0 0 0 GPRESSURE: 337000 0 0 0 0 0 0 0 0 0 PRESSAVG: 337000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337000 0 0 0 0 0 0 0 0 0 TIMING: 337000 CPU: 47860.9, 0.141564/step Wall: 47913.9, 0.141544/step, 6.40878 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 337000 223.7868 671.6007 298.7577 36.6013 -22833.7227 1672.0384 9.6352 0.0000 4388.9068 -15532.3959 316.3501 -15514.3930 -15513.4662 315.9301 PRESSURE: 337050 0 0 0 0 0 0 0 0 0 GPRESSURE: 337050 0 0 0 0 0 0 0 0 0 PRESSAVG: 337050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337050 0 0 0 0 0 0 0 0 0 ENERGY: 337050 240.5102 676.3408 286.4498 39.4034 -22726.7488 1575.2206 2.9464 0.0000 4375.2818 -15530.5956 315.3680 -15512.1037 -15513.3500 316.5559 PRESSURE: 337100 0 0 0 0 0 0 0 0 0 GPRESSURE: 337100 0 0 0 0 0 0 0 0 0 PRESSAVG: 337100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337100 0 0 0 0 0 0 0 0 0 ENERGY: 337100 231.9279 692.3433 293.7028 46.8676 -22747.9212 1653.3555 6.8754 0.0000 4291.4429 -15531.4059 309.3250 -15513.2846 -15513.7529 315.1764 PRESSURE: 337150 0 0 0 0 0 0 0 0 0 GPRESSURE: 337150 0 0 0 0 0 0 0 0 0 PRESSAVG: 337150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337150 0 0 0 0 0 0 0 0 0 ENERGY: 337150 229.2315 713.6063 294.2064 50.6716 -22803.6642 1619.3127 3.1480 0.0000 4361.6526 -15531.8352 314.3857 -15513.6255 -15513.5230 312.3873 PRESSURE: 337200 0 0 0 0 0 0 0 0 0 GPRESSURE: 337200 0 0 0 0 0 0 0 0 0 PRESSAVG: 337200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337200 0 0 0 0 0 0 0 0 0 ENERGY: 337200 240.1506 687.4227 279.1725 36.8274 -22808.6258 1656.5087 5.7971 0.0000 4372.5286 -15530.2181 315.1696 -15511.3961 -15513.4245 313.4622 PRESSURE: 337250 0 0 0 0 0 0 0 0 0 GPRESSURE: 337250 0 0 0 0 0 0 0 0 0 PRESSAVG: 337250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337250 0 0 0 0 0 0 0 0 0 ENERGY: 337250 226.4446 679.3853 291.0539 41.7385 -22807.4931 1619.0206 5.2182 0.0000 4411.4065 -15533.2255 317.9719 -15515.8062 -15512.9367 316.7852 PRESSURE: 337300 0 0 0 0 0 0 0 0 0 GPRESSURE: 337300 0 0 0 0 0 0 0 0 0 PRESSAVG: 337300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337300 0 0 0 0 0 0 0 0 0 ENERGY: 337300 225.3363 727.3603 309.0877 44.9339 -22778.1208 1545.2513 5.2925 0.0000 4388.3946 -15532.4642 316.3132 -15514.4761 -15513.9412 315.5656 PRESSURE: 337350 0 0 0 0 0 0 0 0 0 GPRESSURE: 337350 0 0 0 0 0 0 0 0 0 PRESSAVG: 337350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337350 0 0 0 0 0 0 0 0 0 ENERGY: 337350 244.3767 693.4097 295.6582 32.5505 -22887.8199 1697.4992 5.9029 0.0000 4386.1800 -15532.2426 316.1536 -15514.1697 -15513.7895 314.8652 PRESSURE: 337400 0 0 0 0 0 0 0 0 0 GPRESSURE: 337400 0 0 0 0 0 0 0 0 0 PRESSAVG: 337400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337400 0 0 0 0 0 0 0 0 0 ENERGY: 337400 244.3263 706.0924 290.5074 44.1729 -22733.8676 1585.4335 6.8405 0.0000 4324.1051 -15532.3896 311.6793 -15514.4958 -15513.2155 312.1410 PRESSURE: 337450 0 0 0 0 0 0 0 0 0 GPRESSURE: 337450 0 0 0 0 0 0 0 0 0 PRESSAVG: 337450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337450 0 0 0 0 0 0 0 0 0 ENERGY: 337450 256.3296 687.4293 288.8699 45.0298 -22840.1228 1668.7334 3.2448 0.0000 4359.0318 -15531.4544 314.1967 -15513.0651 -15513.4818 314.4966 PRESSURE: 337500 0 0 0 0 0 0 0 0 0 GPRESSURE: 337500 0 0 0 0 0 0 0 0 0 PRESSAVG: 337500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337500 0 0 0 0 0 0 0 0 0 TIMING: 337500 CPU: 47931.9, 0.14201/step Wall: 47984.9, 0.14199/step, 6.40927 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 337500 232.7127 695.3694 303.5528 41.7101 -22845.3060 1569.1028 6.4252 0.0000 4463.0925 -15533.3406 321.6974 -15515.6300 -15513.7067 315.0678 PRESSURE: 337550 0 0 0 0 0 0 0 0 0 GPRESSURE: 337550 0 0 0 0 0 0 0 0 0 PRESSAVG: 337550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337550 0 0 0 0 0 0 0 0 0 ENERGY: 337550 224.3182 749.9446 287.5465 33.1663 -22767.2576 1636.4378 3.2333 0.0000 4304.0864 -15528.5244 310.2363 -15509.2506 -15513.1840 314.5303 PRESSURE: 337600 0 0 0 0 0 0 0 0 0 GPRESSURE: 337600 0 0 0 0 0 0 0 0 0 PRESSAVG: 337600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337600 0 0 0 0 0 0 0 0 0 ENERGY: 337600 236.7692 660.8412 313.2361 45.1707 -22709.3528 1597.7310 4.1785 0.0000 4319.2636 -15532.1623 311.3303 -15513.8102 -15513.7446 314.0295 PRESSURE: 337650 0 0 0 0 0 0 0 0 0 GPRESSURE: 337650 0 0 0 0 0 0 0 0 0 PRESSAVG: 337650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337650 0 0 0 0 0 0 0 0 0 ENERGY: 337650 252.1294 696.5134 290.9373 39.6839 -22820.2188 1659.1604 2.1853 0.0000 4349.0404 -15530.5688 313.4766 -15511.5747 -15513.5896 312.1919 PRESSURE: 337700 0 0 0 0 0 0 0 0 0 GPRESSURE: 337700 0 0 0 0 0 0 0 0 0 PRESSAVG: 337700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337700 0 0 0 0 0 0 0 0 0 ENERGY: 337700 239.7309 709.4470 296.3426 41.4821 -22853.7148 1681.8857 4.7191 0.0000 4348.4588 -15531.6486 313.4346 -15513.0799 -15513.2879 312.8365 PRESSURE: 337750 0 0 0 0 0 0 0 0 0 GPRESSURE: 337750 0 0 0 0 0 0 0 0 0 PRESSAVG: 337750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337750 0 0 0 0 0 0 0 0 0 ENERGY: 337750 243.3234 717.6305 300.1522 37.9355 -22788.3480 1608.2564 3.3809 0.0000 4345.5781 -15532.0910 313.2270 -15513.6265 -15513.4129 313.8954 PRESSURE: 337800 0 0 0 0 0 0 0 0 0 GPRESSURE: 337800 0 0 0 0 0 0 0 0 0 PRESSAVG: 337800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337800 0 0 0 0 0 0 0 0 0 ENERGY: 337800 238.0041 713.8673 286.0592 41.7842 -22660.0115 1489.6836 5.1259 0.0000 4354.4635 -15531.0238 313.8675 -15512.4301 -15513.5867 312.8056 PRESSURE: 337850 0 0 0 0 0 0 0 0 0 GPRESSURE: 337850 0 0 0 0 0 0 0 0 0 PRESSAVG: 337850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337850 0 0 0 0 0 0 0 0 0 ENERGY: 337850 247.0636 689.8891 296.6113 38.7827 -22772.4246 1633.2439 3.0914 0.0000 4332.1210 -15531.6216 312.2570 -15513.2359 -15513.4846 313.2373 PRESSURE: 337900 0 0 0 0 0 0 0 0 0 GPRESSURE: 337900 0 0 0 0 0 0 0 0 0 PRESSAVG: 337900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337900 0 0 0 0 0 0 0 0 0 ENERGY: 337900 213.9013 731.1740 291.6325 42.1641 -22645.3125 1489.7573 2.8703 0.0000 4342.3242 -15531.4888 312.9925 -15513.1785 -15513.2264 312.2924 PRESSURE: 337950 0 0 0 0 0 0 0 0 0 GPRESSURE: 337950 0 0 0 0 0 0 0 0 0 PRESSAVG: 337950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337950 0 0 0 0 0 0 0 0 0 ENERGY: 337950 254.8546 682.9256 290.3699 40.7412 -22774.5253 1604.8706 2.8753 0.0000 4366.5294 -15531.3587 314.7372 -15512.9028 -15513.2558 313.7349 PRESSURE: 338000 0 0 0 0 0 0 0 0 0 GPRESSURE: 338000 0 0 0 0 0 0 0 0 0 PRESSAVG: 338000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338000 0 0 0 0 0 0 0 0 0 TIMING: 338000 CPU: 48003, 0.142134/step Wall: 48055.9, 0.142113/step, 6.3951 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 338000 249.1208 704.9086 285.7953 35.9723 -22819.7129 1612.0753 4.4489 0.0000 4395.0834 -15532.3082 316.7953 -15513.9559 -15513.7174 316.6309 PRESSURE: 338050 0 0 0 0 0 0 0 0 0 GPRESSURE: 338050 0 0 0 0 0 0 0 0 0 PRESSAVG: 338050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338050 0 0 0 0 0 0 0 0 0 ENERGY: 338050 243.3236 735.3342 300.8192 35.8060 -22898.6391 1691.9896 5.7137 0.0000 4354.8333 -15530.8196 313.8941 -15512.0054 -15513.4716 314.4578 PRESSURE: 338100 0 0 0 0 0 0 0 0 0 GPRESSURE: 338100 0 0 0 0 0 0 0 0 0 PRESSAVG: 338100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338100 0 0 0 0 0 0 0 0 0 ENERGY: 338100 248.4693 738.6823 297.4491 47.3038 -22774.9516 1575.1113 4.2298 0.0000 4332.6670 -15531.0390 312.2964 -15512.3613 -15513.1937 313.0387 PRESSURE: 338150 0 0 0 0 0 0 0 0 0 GPRESSURE: 338150 0 0 0 0 0 0 0 0 0 PRESSAVG: 338150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338150 0 0 0 0 0 0 0 0 0 ENERGY: 338150 235.3047 678.0234 294.3040 52.0538 -22684.7328 1502.8285 2.5022 0.0000 4386.5303 -15533.1859 316.1788 -15515.1202 -15513.7826 313.6024 PRESSURE: 338200 0 0 0 0 0 0 0 0 0 GPRESSURE: 338200 0 0 0 0 0 0 0 0 0 PRESSAVG: 338200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338200 0 0 0 0 0 0 0 0 0 ENERGY: 338200 212.3352 729.2176 294.2250 45.0117 -22706.9749 1521.2698 6.0024 0.0000 4366.6840 -15532.2292 314.7483 -15513.9158 -15513.4546 313.6532 PRESSURE: 338250 0 0 0 0 0 0 0 0 0 GPRESSURE: 338250 0 0 0 0 0 0 0 0 0 PRESSAVG: 338250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338250 0 0 0 0 0 0 0 0 0 ENERGY: 338250 233.3317 705.3949 294.7182 38.9485 -22697.4620 1582.7698 2.4068 0.0000 4308.5574 -15531.3347 310.5586 -15512.5645 -15513.4734 312.8363 PRESSURE: 338300 0 0 0 0 0 0 0 0 0 GPRESSURE: 338300 0 0 0 0 0 0 0 0 0 PRESSAVG: 338300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338300 0 0 0 0 0 0 0 0 0 ENERGY: 338300 247.1696 692.4812 304.7237 46.9620 -22751.3185 1587.9448 4.3281 0.0000 4336.1192 -15531.5899 312.5452 -15513.0567 -15513.4217 314.7282 PRESSURE: 338350 0 0 0 0 0 0 0 0 0 GPRESSURE: 338350 0 0 0 0 0 0 0 0 0 PRESSAVG: 338350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338350 0 0 0 0 0 0 0 0 0 ENERGY: 338350 220.9982 713.4718 308.5582 44.2147 -22733.1628 1589.5025 4.8302 0.0000 4318.3256 -15533.2617 311.2627 -15515.0980 -15513.6728 310.7805 PRESSURE: 338400 0 0 0 0 0 0 0 0 0 GPRESSURE: 338400 0 0 0 0 0 0 0 0 0 PRESSAVG: 338400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338400 0 0 0 0 0 0 0 0 0 ENERGY: 338400 254.7672 748.4999 300.4505 41.6359 -22758.9633 1535.2714 1.6813 0.0000 4345.2324 -15531.4246 313.2021 -15512.7458 -15513.2666 313.5309 PRESSURE: 338450 0 0 0 0 0 0 0 0 0 GPRESSURE: 338450 0 0 0 0 0 0 0 0 0 PRESSAVG: 338450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338450 0 0 0 0 0 0 0 0 0 ENERGY: 338450 243.8880 705.5866 295.5622 42.0911 -22801.5170 1595.8980 3.7929 0.0000 4385.0752 -15529.6230 316.0739 -15510.4628 -15513.0176 316.6101 PRESSURE: 338500 0 0 0 0 0 0 0 0 0 GPRESSURE: 338500 0 0 0 0 0 0 0 0 0 PRESSAVG: 338500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338500 0 0 0 0 0 0 0 0 0 TIMING: 338500 CPU: 48073.6, 0.141371/step Wall: 48126.9, 0.142013/step, 6.37085 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 338500 222.0543 697.5805 309.2274 36.8048 -22803.4283 1634.0436 1.8213 0.0000 4370.1554 -15531.7410 314.9985 -15513.4194 -15513.6774 313.5085 PRESSURE: 338550 0 0 0 0 0 0 0 0 0 GPRESSURE: 338550 0 0 0 0 0 0 0 0 0 PRESSAVG: 338550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338550 0 0 0 0 0 0 0 0 0 ENERGY: 338550 250.9378 689.3609 293.0222 44.2288 -22719.0017 1474.4613 2.0451 0.0000 4432.2143 -15532.7312 319.4717 -15514.8665 -15513.8718 315.9060 PRESSURE: 338600 0 0 0 0 0 0 0 0 0 GPRESSURE: 338600 0 0 0 0 0 0 0 0 0 PRESSAVG: 338600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338600 0 0 0 0 0 0 0 0 0 ENERGY: 338600 224.0742 706.3491 295.6588 39.8227 -22789.4198 1648.9851 3.3632 0.0000 4340.4388 -15530.7278 312.8566 -15512.2008 -15513.2331 313.8077 PRESSURE: 338650 0 0 0 0 0 0 0 0 0 GPRESSURE: 338650 0 0 0 0 0 0 0 0 0 PRESSAVG: 338650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338650 0 0 0 0 0 0 0 0 0 ENERGY: 338650 237.9616 692.2747 280.5324 46.3473 -22819.4776 1631.4718 4.4844 0.0000 4394.6538 -15531.7517 316.7644 -15513.4711 -15513.4443 317.1951 PRESSURE: 338700 0 0 0 0 0 0 0 0 0 GPRESSURE: 338700 0 0 0 0 0 0 0 0 0 PRESSAVG: 338700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338700 0 0 0 0 0 0 0 0 0 ENERGY: 338700 234.6089 708.6574 311.5897 41.2528 -22841.9788 1614.4383 2.9935 0.0000 4396.7989 -15531.6394 316.9190 -15513.4251 -15513.0964 317.7477 PRESSURE: 338750 0 0 0 0 0 0 0 0 0 GPRESSURE: 338750 0 0 0 0 0 0 0 0 0 PRESSAVG: 338750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338750 0 0 0 0 0 0 0 0 0 ENERGY: 338750 236.0967 691.3266 304.5150 46.6302 -22880.9335 1693.4812 3.9426 0.0000 4374.0571 -15530.8841 315.2798 -15512.3931 -15513.8253 316.1264 PRESSURE: 338800 0 0 0 0 0 0 0 0 0 GPRESSURE: 338800 0 0 0 0 0 0 0 0 0 PRESSAVG: 338800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338800 0 0 0 0 0 0 0 0 0 ENERGY: 338800 227.1891 708.5203 300.0835 40.0202 -22747.0464 1643.1168 2.0144 0.0000 4296.1433 -15529.9589 309.6638 -15511.0703 -15513.8126 314.5354 PRESSURE: 338850 0 0 0 0 0 0 0 0 0 GPRESSURE: 338850 0 0 0 0 0 0 0 0 0 PRESSAVG: 338850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338850 0 0 0 0 0 0 0 0 0 ENERGY: 338850 234.1206 710.0292 294.0538 43.9014 -22779.1876 1594.3850 5.1203 0.0000 4366.1486 -15531.4286 314.7097 -15512.9574 -15513.3425 315.8607 PRESSURE: 338900 0 0 0 0 0 0 0 0 0 GPRESSURE: 338900 0 0 0 0 0 0 0 0 0 PRESSAVG: 338900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338900 0 0 0 0 0 0 0 0 0 ENERGY: 338900 244.6696 700.9982 306.8303 39.4710 -22679.3587 1591.3200 2.2119 0.0000 4262.2487 -15531.6091 307.2207 -15513.2571 -15513.4232 312.2117 PRESSURE: 338950 0 0 0 0 0 0 0 0 0 GPRESSURE: 338950 0 0 0 0 0 0 0 0 0 PRESSAVG: 338950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338950 0 0 0 0 0 0 0 0 0 ENERGY: 338950 232.7073 686.0169 299.5568 41.7389 -22750.9323 1575.1305 3.5885 0.0000 4379.5742 -15532.6193 315.6774 -15514.6361 -15513.8868 314.3126 PRESSURE: 339000 0 0 0 0 0 0 0 0 0 GPRESSURE: 339000 0 0 0 0 0 0 0 0 0 PRESSAVG: 339000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339000 0 0 0 0 0 0 0 0 0 TIMING: 339000 CPU: 48144.9, 0.142492/step Wall: 48198.2, 0.142474/step, 6.37177 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 339000 230.4090 717.4199 300.0621 38.8174 -22833.2224 1612.3183 6.0240 0.0000 4397.2104 -15530.9614 316.9486 -15512.4118 -15513.5662 315.6519 PRESSURE: 339050 0 0 0 0 0 0 0 0 0 GPRESSURE: 339050 0 0 0 0 0 0 0 0 0 PRESSAVG: 339050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339050 0 0 0 0 0 0 0 0 0 ENERGY: 339050 242.9799 699.0526 295.6358 45.2876 -22696.0038 1515.6616 11.1291 0.0000 4354.3739 -15531.8832 313.8610 -15513.7470 -15513.1728 314.5290 PRESSURE: 339100 0 0 0 0 0 0 0 0 0 GPRESSURE: 339100 0 0 0 0 0 0 0 0 0 PRESSAVG: 339100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339100 0 0 0 0 0 0 0 0 0 ENERGY: 339100 218.7218 675.5737 305.6516 34.5076 -22774.7016 1594.6527 6.0716 0.0000 4406.5994 -15532.9234 317.6254 -15515.1704 -15513.9479 312.2289 PRESSURE: 339150 0 0 0 0 0 0 0 0 0 GPRESSURE: 339150 0 0 0 0 0 0 0 0 0 PRESSAVG: 339150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339150 0 0 0 0 0 0 0 0 0 ENERGY: 339150 237.2572 692.6490 298.0684 41.9325 -22758.2487 1582.5057 3.3805 0.0000 4370.8621 -15531.5933 315.0495 -15513.4883 -15513.5017 313.9000 PRESSURE: 339200 0 0 0 0 0 0 0 0 0 GPRESSURE: 339200 0 0 0 0 0 0 0 0 0 PRESSAVG: 339200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339200 0 0 0 0 0 0 0 0 0 ENERGY: 339200 249.0892 679.9788 293.3797 42.2434 -22715.6112 1568.1719 2.2207 0.0000 4349.5328 -15530.9948 313.5121 -15512.4658 -15513.7184 313.1061 PRESSURE: 339250 0 0 0 0 0 0 0 0 0 GPRESSURE: 339250 0 0 0 0 0 0 0 0 0 PRESSAVG: 339250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339250 0 0 0 0 0 0 0 0 0 ENERGY: 339250 230.1892 731.5684 307.2171 38.3810 -22913.8641 1600.5709 8.4269 0.0000 4465.2976 -15532.2130 321.8563 -15513.6948 -15513.8737 315.7043 PRESSURE: 339300 0 0 0 0 0 0 0 0 0 GPRESSURE: 339300 0 0 0 0 0 0 0 0 0 PRESSAVG: 339300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339300 0 0 0 0 0 0 0 0 0 ENERGY: 339300 227.8004 712.2599 294.1273 41.2918 -22795.2875 1604.7146 2.5052 0.0000 4381.2528 -15531.3356 315.7984 -15512.8883 -15513.6650 317.0684 PRESSURE: 339350 0 0 0 0 0 0 0 0 0 GPRESSURE: 339350 0 0 0 0 0 0 0 0 0 PRESSAVG: 339350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339350 0 0 0 0 0 0 0 0 0 ENERGY: 339350 228.5945 682.9387 287.7741 33.3786 -23002.8856 1718.8501 6.0872 0.0000 4511.3695 -15533.8929 325.1772 -15516.3539 -15513.6329 317.5825 PRESSURE: 339400 0 0 0 0 0 0 0 0 0 GPRESSURE: 339400 0 0 0 0 0 0 0 0 0 PRESSAVG: 339400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339400 0 0 0 0 0 0 0 0 0 ENERGY: 339400 209.7204 719.5319 300.8008 36.9591 -22817.1975 1587.0508 3.6447 0.0000 4428.1554 -15531.3343 319.1791 -15513.1181 -15513.1967 319.0484 PRESSURE: 339450 0 0 0 0 0 0 0 0 0 GPRESSURE: 339450 0 0 0 0 0 0 0 0 0 PRESSAVG: 339450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339450 0 0 0 0 0 0 0 0 0 ENERGY: 339450 230.3103 700.2771 301.4240 44.0249 -22899.7470 1681.9497 6.3958 0.0000 4403.1895 -15532.1758 317.3796 -15514.2464 -15513.5499 315.4681 PRESSURE: 339500 0 0 0 0 0 0 0 0 0 GPRESSURE: 339500 0 0 0 0 0 0 0 0 0 PRESSAVG: 339500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339500 0 0 0 0 0 0 0 0 0 TIMING: 339500 CPU: 48215.7, 0.141706/step Wall: 48269, 0.141688/step, 6.31691 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 339500 243.8018 694.2973 309.2247 41.2772 -22803.9698 1595.0517 4.7805 0.0000 4385.0015 -15530.5351 316.0686 -15512.1326 -15513.0378 315.7614 PRESSURE: 339550 0 0 0 0 0 0 0 0 0 GPRESSURE: 339550 0 0 0 0 0 0 0 0 0 PRESSAVG: 339550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339550 0 0 0 0 0 0 0 0 0 ENERGY: 339550 217.1451 720.5557 311.9334 49.7974 -22837.7787 1623.8334 5.0100 0.0000 4378.5001 -15531.0036 315.6000 -15512.6301 -15513.0871 316.1802 PRESSURE: 339600 0 0 0 0 0 0 0 0 0 GPRESSURE: 339600 0 0 0 0 0 0 0 0 0 PRESSAVG: 339600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339600 0 0 0 0 0 0 0 0 0 ENERGY: 339600 242.9867 717.9608 304.0555 39.9956 -22907.4212 1705.3572 5.4716 0.0000 4361.3432 -15530.2505 314.3634 -15511.2554 -15513.3844 316.2579 PRESSURE: 339650 0 0 0 0 0 0 0 0 0 GPRESSURE: 339650 0 0 0 0 0 0 0 0 0 PRESSAVG: 339650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339650 0 0 0 0 0 0 0 0 0 ENERGY: 339650 228.4382 669.0887 298.2343 38.5802 -22685.8195 1555.6926 1.8604 0.0000 4361.6330 -15532.2922 314.3842 -15514.1860 -15513.4110 312.6919 PRESSURE: 339700 0 0 0 0 0 0 0 0 0 GPRESSURE: 339700 0 0 0 0 0 0 0 0 0 PRESSAVG: 339700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339700 0 0 0 0 0 0 0 0 0 ENERGY: 339700 239.9995 708.4069 283.2018 32.5977 -22847.1265 1675.4178 2.7264 0.0000 4372.9404 -15531.8360 315.1993 -15513.5189 -15513.5079 316.8646 PRESSURE: 339750 0 0 0 0 0 0 0 0 0 GPRESSURE: 339750 0 0 0 0 0 0 0 0 0 PRESSAVG: 339750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339750 0 0 0 0 0 0 0 0 0 ENERGY: 339750 229.5098 740.0845 301.0540 38.6276 -22936.2358 1722.2779 5.3406 0.0000 4368.1726 -15531.1688 314.8556 -15512.4434 -15513.3823 320.0383 PRESSURE: 339800 0 0 0 0 0 0 0 0 0 GPRESSURE: 339800 0 0 0 0 0 0 0 0 0 PRESSAVG: 339800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339800 0 0 0 0 0 0 0 0 0 ENERGY: 339800 232.7420 703.4927 306.2646 45.5379 -22730.6593 1500.0682 4.3596 0.0000 4405.7035 -15532.4909 317.5608 -15514.4643 -15513.4100 316.5670 PRESSURE: 339850 0 0 0 0 0 0 0 0 0 GPRESSURE: 339850 0 0 0 0 0 0 0 0 0 PRESSAVG: 339850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339850 0 0 0 0 0 0 0 0 0 ENERGY: 339850 236.0875 706.2840 298.7322 43.5788 -22686.9411 1577.1979 3.0708 0.0000 4290.0759 -15531.9139 309.2264 -15513.9339 -15513.4708 312.8519 PRESSURE: 339900 0 0 0 0 0 0 0 0 0 GPRESSURE: 339900 0 0 0 0 0 0 0 0 0 PRESSAVG: 339900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339900 0 0 0 0 0 0 0 0 0 ENERGY: 339900 227.4533 668.6594 309.6854 40.3507 -22844.1696 1662.0979 7.0294 0.0000 4395.5823 -15533.3112 316.8313 -15515.5842 -15513.9530 312.9594 PRESSURE: 339950 0 0 0 0 0 0 0 0 0 GPRESSURE: 339950 0 0 0 0 0 0 0 0 0 PRESSAVG: 339950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339950 0 0 0 0 0 0 0 0 0 ENERGY: 339950 226.0052 714.9316 297.9900 41.0960 -22883.4134 1703.6237 4.0885 0.0000 4365.4475 -15530.2308 314.6592 -15511.2937 -15513.3501 316.0276 PRESSURE: 340000 0 0 0 0 0 0 0 0 0 GPRESSURE: 340000 0 0 0 0 0 0 0 0 0 PRESSAVG: 340000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340000 0 0 0 0 0 0 0 0 0 TIMING: 340000 CPU: 48286.4, 0.141253/step Wall: 48339.6, 0.141238/step, 6.27726 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 340000 252.4575 737.5235 284.6903 43.6968 -22749.8658 1605.3291 4.8274 0.0000 4290.6599 -15530.6812 309.2685 -15512.1317 -15513.0171 314.1351 PRESSURE: 340050 0 0 0 0 0 0 0 0 0 GPRESSURE: 340050 0 0 0 0 0 0 0 0 0 PRESSAVG: 340050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340050 0 0 0 0 0 0 0 0 0 ENERGY: 340050 215.4306 703.6503 296.0558 42.5619 -22802.8627 1644.7799 2.0476 0.0000 4366.3989 -15531.9378 314.7278 -15513.8067 -15512.8956 314.9151 PRESSURE: 340100 0 0 0 0 0 0 0 0 0 GPRESSURE: 340100 0 0 0 0 0 0 0 0 0 PRESSAVG: 340100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340100 0 0 0 0 0 0 0 0 0 ENERGY: 340100 226.8292 686.9646 306.4961 47.1790 -22753.0961 1576.4351 3.3990 0.0000 4373.3385 -15532.4545 315.2280 -15514.4720 -15513.5149 312.7126 PRESSURE: 340150 0 0 0 0 0 0 0 0 0 GPRESSURE: 340150 0 0 0 0 0 0 0 0 0 PRESSAVG: 340150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340150 0 0 0 0 0 0 0 0 0 ENERGY: 340150 230.6609 723.4662 289.4666 39.3677 -22751.7698 1576.2776 4.9578 0.0000 4356.4327 -15531.1404 314.0094 -15512.9229 -15512.9452 312.5993 PRESSURE: 340200 0 0 0 0 0 0 0 0 0 GPRESSURE: 340200 0 0 0 0 0 0 0 0 0 PRESSAVG: 340200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340200 0 0 0 0 0 0 0 0 0 ENERGY: 340200 224.9364 669.1102 294.4606 41.1447 -22782.6826 1645.2228 6.3956 0.0000 4368.4649 -15532.9474 314.8767 -15515.0028 -15513.3760 314.2728 PRESSURE: 340250 0 0 0 0 0 0 0 0 0 GPRESSURE: 340250 0 0 0 0 0 0 0 0 0 PRESSAVG: 340250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340250 0 0 0 0 0 0 0 0 0 ENERGY: 340250 235.5290 729.1869 293.5319 34.8078 -22955.0051 1713.8798 5.8580 0.0000 4408.8853 -15533.3264 317.7902 -15515.3533 -15513.7545 316.4912 PRESSURE: 340300 0 0 0 0 0 0 0 0 0 GPRESSURE: 340300 0 0 0 0 0 0 0 0 0 PRESSAVG: 340300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340300 0 0 0 0 0 0 0 0 0 ENERGY: 340300 227.8432 702.3897 288.7003 49.6687 -22686.7702 1528.6075 7.2700 0.0000 4350.0485 -15532.2424 313.5492 -15514.2634 -15513.3533 312.7166 PRESSURE: 340350 0 0 0 0 0 0 0 0 0 GPRESSURE: 340350 0 0 0 0 0 0 0 0 0 PRESSAVG: 340350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340350 0 0 0 0 0 0 0 0 0 ENERGY: 340350 243.8200 688.4138 304.0982 39.5794 -22791.3153 1542.2910 2.4683 0.0000 4438.2517 -15532.3929 319.9069 -15514.2338 -15513.5894 316.0260 PRESSURE: 340400 0 0 0 0 0 0 0 0 0 GPRESSURE: 340400 0 0 0 0 0 0 0 0 0 PRESSAVG: 340400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340400 0 0 0 0 0 0 0 0 0 ENERGY: 340400 221.0115 694.1003 312.7738 49.4999 -22800.8602 1562.8366 7.6863 0.0000 4420.6689 -15532.2829 318.6395 -15514.1050 -15513.7276 317.1912 PRESSURE: 340450 0 0 0 0 0 0 0 0 0 GPRESSURE: 340450 0 0 0 0 0 0 0 0 0 PRESSAVG: 340450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340450 0 0 0 0 0 0 0 0 0 ENERGY: 340450 226.4706 698.2984 294.7238 41.4843 -22802.5460 1610.2782 5.8414 0.0000 4393.5390 -15531.9103 316.6840 -15513.4368 -15513.7051 317.8816 PRESSURE: 340500 0 0 0 0 0 0 0 0 0 GPRESSURE: 340500 0 0 0 0 0 0 0 0 0 PRESSAVG: 340500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340500 0 0 0 0 0 0 0 0 0 TIMING: 340500 CPU: 48357.3, 0.141798/step Wall: 48410.9, 0.142453/step, 6.31146 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 340500 229.1614 704.1301 297.1102 42.3186 -22855.5994 1667.5810 3.3091 0.0000 4381.2880 -15530.7010 315.8010 -15512.1433 -15513.1935 315.8099 PRESSURE: 340550 0 0 0 0 0 0 0 0 0 GPRESSURE: 340550 0 0 0 0 0 0 0 0 0 PRESSAVG: 340550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340550 0 0 0 0 0 0 0 0 0 ENERGY: 340550 234.7707 703.0514 285.3566 35.0502 -22833.1828 1631.1252 3.7466 0.0000 4407.5831 -15532.4990 317.6963 -15514.2141 -15513.7743 315.9844 PRESSURE: 340600 0 0 0 0 0 0 0 0 0 GPRESSURE: 340600 0 0 0 0 0 0 0 0 0 PRESSAVG: 340600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340600 0 0 0 0 0 0 0 0 0 ENERGY: 340600 226.8083 699.8505 284.9310 42.5003 -22657.8915 1502.1984 2.7705 0.0000 4366.6716 -15532.1609 314.7474 -15514.1248 -15513.1918 314.6325 PRESSURE: 340650 0 0 0 0 0 0 0 0 0 GPRESSURE: 340650 0 0 0 0 0 0 0 0 0 PRESSAVG: 340650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340650 0 0 0 0 0 0 0 0 0 ENERGY: 340650 227.4343 710.7401 303.0465 43.2830 -22691.8039 1536.7947 0.8822 0.0000 4337.1653 -15532.4577 312.6206 -15514.3312 -15514.0270 313.1454 PRESSURE: 340700 0 0 0 0 0 0 0 0 0 GPRESSURE: 340700 0 0 0 0 0 0 0 0 0 PRESSAVG: 340700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340700 0 0 0 0 0 0 0 0 0 ENERGY: 340700 259.0268 733.9535 310.9814 36.3925 -22804.2247 1569.4658 6.3110 0.0000 4357.0996 -15530.9943 314.0575 -15512.2213 -15513.5831 310.6469 PRESSURE: 340750 0 0 0 0 0 0 0 0 0 GPRESSURE: 340750 0 0 0 0 0 0 0 0 0 PRESSAVG: 340750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340750 0 0 0 0 0 0 0 0 0 ENERGY: 340750 251.4825 731.8377 317.8501 39.1249 -22781.4088 1555.2369 3.2997 0.0000 4351.2158 -15531.3612 313.6334 -15512.4611 -15513.7449 314.8707 PRESSURE: 340800 0 0 0 0 0 0 0 0 0 GPRESSURE: 340800 0 0 0 0 0 0 0 0 0 PRESSAVG: 340800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340800 0 0 0 0 0 0 0 0 0 ENERGY: 340800 235.2411 703.0319 291.7933 42.4251 -22861.1782 1661.9438 3.8358 0.0000 4390.2467 -15532.6606 316.4467 -15514.3031 -15513.5324 316.2362 PRESSURE: 340850 0 0 0 0 0 0 0 0 0 GPRESSURE: 340850 0 0 0 0 0 0 0 0 0 PRESSAVG: 340850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340850 0 0 0 0 0 0 0 0 0 ENERGY: 340850 236.8118 712.8458 302.0283 46.2985 -22807.2884 1571.5953 1.3936 0.0000 4404.7085 -15531.6066 317.4891 -15513.1147 -15513.5034 314.9498 PRESSURE: 340900 0 0 0 0 0 0 0 0 0 GPRESSURE: 340900 0 0 0 0 0 0 0 0 0 PRESSAVG: 340900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340900 0 0 0 0 0 0 0 0 0 ENERGY: 340900 229.7873 660.6610 294.4517 40.6167 -22791.1431 1659.6052 2.4085 0.0000 4370.4577 -15533.1550 315.0203 -15515.3146 -15513.4099 316.0171 PRESSURE: 340950 0 0 0 0 0 0 0 0 0 GPRESSURE: 340950 0 0 0 0 0 0 0 0 0 PRESSAVG: 340950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340950 0 0 0 0 0 0 0 0 0 ENERGY: 340950 246.8135 696.1593 296.1444 44.7164 -22801.3466 1608.6464 5.8641 0.0000 4371.3797 -15531.6229 315.0868 -15513.3806 -15513.3938 315.8126 PRESSURE: 341000 0 0 0 0 0 0 0 0 0 GPRESSURE: 341000 0 0 0 0 0 0 0 0 0 PRESSAVG: 341000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341000 0 0 0 0 0 0 0 0 0 TIMING: 341000 CPU: 48428.2, 0.141882/step Wall: 48481.8, 0.141865/step, 6.26572 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 341000 238.0115 697.5055 290.3459 38.4497 -22677.8645 1509.5145 6.1156 0.0000 4365.7030 -15532.2188 314.6776 -15514.0288 -15513.6547 312.3149 PRESSURE: 341050 0 0 0 0 0 0 0 0 0 GPRESSURE: 341050 0 0 0 0 0 0 0 0 0 PRESSAVG: 341050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341050 0 0 0 0 0 0 0 0 0 ENERGY: 341050 238.1209 711.7629 288.9505 46.2047 -22617.1574 1484.3243 6.8181 0.0000 4309.2644 -15531.7116 310.6095 -15513.5183 -15513.2768 314.3321 PRESSURE: 341100 0 0 0 0 0 0 0 0 0 GPRESSURE: 341100 0 0 0 0 0 0 0 0 0 PRESSAVG: 341100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341100 0 0 0 0 0 0 0 0 0 ENERGY: 341100 231.1059 720.7879 304.6276 51.4061 -22700.3861 1507.0523 4.4009 0.0000 4349.2450 -15531.7604 313.4913 -15513.6909 -15513.1398 310.6753 PRESSURE: 341150 0 0 0 0 0 0 0 0 0 GPRESSURE: 341150 0 0 0 0 0 0 0 0 0 PRESSAVG: 341150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341150 0 0 0 0 0 0 0 0 0 ENERGY: 341150 244.8340 723.8492 303.3299 53.0377 -22836.3247 1657.8813 5.0432 0.0000 4317.4203 -15530.9292 311.1974 -15512.6948 -15513.0368 313.9310 PRESSURE: 341200 0 0 0 0 0 0 0 0 0 GPRESSURE: 341200 0 0 0 0 0 0 0 0 0 PRESSAVG: 341200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341200 0 0 0 0 0 0 0 0 0 ENERGY: 341200 221.1047 717.4169 285.5040 40.1412 -22773.3043 1595.2791 3.5399 0.0000 4378.3116 -15532.0068 315.5864 -15514.2954 -15513.4980 314.9404 PRESSURE: 341250 0 0 0 0 0 0 0 0 0 GPRESSURE: 341250 0 0 0 0 0 0 0 0 0 PRESSAVG: 341250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341250 0 0 0 0 0 0 0 0 0 ENERGY: 341250 231.9334 731.3343 289.0267 39.4022 -22836.1100 1610.8392 2.6143 0.0000 4398.4642 -15532.4957 317.0390 -15514.6496 -15513.7642 317.1063 PRESSURE: 341300 0 0 0 0 0 0 0 0 0 GPRESSURE: 341300 0 0 0 0 0 0 0 0 0 PRESSAVG: 341300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341300 0 0 0 0 0 0 0 0 0 ENERGY: 341300 227.3040 733.8108 301.7278 44.4169 -22906.6636 1708.6211 2.8532 0.0000 4356.6731 -15531.2566 314.0267 -15512.8953 -15513.4462 314.7112 PRESSURE: 341350 0 0 0 0 0 0 0 0 0 GPRESSURE: 341350 0 0 0 0 0 0 0 0 0 PRESSAVG: 341350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341350 0 0 0 0 0 0 0 0 0 ENERGY: 341350 234.1956 694.5269 293.0475 40.1290 -22802.7761 1515.6700 3.3595 0.0000 4488.2726 -15533.5750 323.5124 -15515.7477 -15513.8353 316.0800 PRESSURE: 341400 0 0 0 0 0 0 0 0 0 GPRESSURE: 341400 0 0 0 0 0 0 0 0 0 PRESSAVG: 341400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341400 0 0 0 0 0 0 0 0 0 ENERGY: 341400 233.6820 694.5862 291.9613 38.6999 -22786.8029 1591.0575 2.8288 0.0000 4401.5633 -15532.4239 317.2624 -15514.3091 -15513.6858 316.7929 PRESSURE: 341450 0 0 0 0 0 0 0 0 0 GPRESSURE: 341450 0 0 0 0 0 0 0 0 0 PRESSAVG: 341450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341450 0 0 0 0 0 0 0 0 0 ENERGY: 341450 227.5709 715.0401 302.5224 50.6464 -22829.5073 1614.2136 2.8511 0.0000 4383.7482 -15532.9145 315.9783 -15514.8102 -15513.7081 314.8469 PRESSURE: 341500 0 0 0 0 0 0 0 0 0 GPRESSURE: 341500 0 0 0 0 0 0 0 0 0 PRESSAVG: 341500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341500 0 0 0 0 0 0 0 0 0 TIMING: 341500 CPU: 48499.3, 0.14223/step Wall: 48552.9, 0.142209/step, 6.26115 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 341500 223.0703 709.9138 299.0391 50.4139 -22632.6298 1522.7102 4.9062 0.0000 4292.0789 -15530.4974 309.3708 -15511.6937 -15513.3611 313.0830 PRESSURE: 341550 0 0 0 0 0 0 0 0 0 GPRESSURE: 341550 0 0 0 0 0 0 0 0 0 PRESSAVG: 341550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341550 0 0 0 0 0 0 0 0 0 ENERGY: 341550 248.2098 691.1088 292.7891 42.2840 -22749.5813 1520.6834 5.3768 0.0000 4416.7260 -15532.4034 318.3553 -15513.9680 -15514.0970 313.0062 PRESSURE: 341600 0 0 0 0 0 0 0 0 0 GPRESSURE: 341600 0 0 0 0 0 0 0 0 0 PRESSAVG: 341600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341600 0 0 0 0 0 0 0 0 0 ENERGY: 341600 227.7145 705.4096 306.2825 38.8204 -22884.7370 1585.9812 1.6625 0.0000 4486.0525 -15532.8138 323.3523 -15514.6288 -15513.2772 318.5183 PRESSURE: 341650 0 0 0 0 0 0 0 0 0 GPRESSURE: 341650 0 0 0 0 0 0 0 0 0 PRESSAVG: 341650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341650 0 0 0 0 0 0 0 0 0 ENERGY: 341650 212.6616 721.9958 304.1970 45.9746 -22842.7803 1680.0108 4.7112 0.0000 4341.6266 -15531.6027 312.9422 -15513.1623 -15513.3593 316.5248 PRESSURE: 341700 0 0 0 0 0 0 0 0 0 GPRESSURE: 341700 0 0 0 0 0 0 0 0 0 PRESSAVG: 341700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341700 0 0 0 0 0 0 0 0 0 ENERGY: 341700 248.4142 723.9367 292.6038 45.3529 -22772.9783 1542.1993 8.5139 0.0000 4381.1313 -15530.8261 315.7897 -15512.1591 -15513.2874 316.6701 PRESSURE: 341750 0 0 0 0 0 0 0 0 0 GPRESSURE: 341750 0 0 0 0 0 0 0 0 0 PRESSAVG: 341750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341750 0 0 0 0 0 0 0 0 0 ENERGY: 341750 215.5297 736.4366 292.3910 43.9136 -22826.4124 1636.1594 5.9403 0.0000 4364.9904 -15531.0514 314.6262 -15512.3259 -15513.1726 315.8868 PRESSURE: 341800 0 0 0 0 0 0 0 0 0 GPRESSURE: 341800 0 0 0 0 0 0 0 0 0 PRESSAVG: 341800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341800 0 0 0 0 0 0 0 0 0 ENERGY: 341800 239.0288 723.4598 318.1608 47.2258 -22671.0648 1532.6075 3.6382 0.0000 4275.1688 -15531.7751 308.1519 -15513.2906 -15513.2538 313.8192 PRESSURE: 341850 0 0 0 0 0 0 0 0 0 GPRESSURE: 341850 0 0 0 0 0 0 0 0 0 PRESSAVG: 341850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341850 0 0 0 0 0 0 0 0 0 ENERGY: 341850 240.9547 691.2926 301.8608 46.0232 -22745.7791 1489.7095 2.9699 0.0000 4440.7201 -15532.2483 320.0848 -15513.8929 -15513.5755 313.5148 PRESSURE: 341900 0 0 0 0 0 0 0 0 0 GPRESSURE: 341900 0 0 0 0 0 0 0 0 0 PRESSAVG: 341900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341900 0 0 0 0 0 0 0 0 0 ENERGY: 341900 253.8039 735.5170 290.3386 45.1538 -22846.1028 1706.2069 7.2795 0.0000 4275.0963 -15532.7068 308.1467 -15514.3649 -15513.8561 313.6994 PRESSURE: 341950 0 0 0 0 0 0 0 0 0 GPRESSURE: 341950 0 0 0 0 0 0 0 0 0 PRESSAVG: 341950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341950 0 0 0 0 0 0 0 0 0 ENERGY: 341950 223.4789 743.3515 290.6430 48.3603 -22741.2804 1578.6872 2.8428 0.0000 4322.3101 -15531.6066 311.5499 -15513.3571 -15512.7188 314.6421 PRESSURE: 342000 0 0 0 0 0 0 0 0 0 GPRESSURE: 342000 0 0 0 0 0 0 0 0 0 PRESSAVG: 342000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342000 0 0 0 0 0 0 0 0 0 TIMING: 342000 CPU: 48570.4, 0.142166/step Wall: 48624, 0.14215/step, 6.23879 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 342000 215.7553 736.6265 310.5527 46.6901 -22742.7813 1566.3721 3.4045 0.0000 4331.0783 -15532.3019 312.1819 -15513.9983 -15513.4737 312.9484 PRESSURE: 342050 0 0 0 0 0 0 0 0 0 GPRESSURE: 342050 0 0 0 0 0 0 0 0 0 PRESSAVG: 342050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342050 0 0 0 0 0 0 0 0 0 ENERGY: 342050 223.4830 735.6902 291.7268 54.9719 -22735.4468 1578.2675 1.8204 0.0000 4317.8213 -15531.6657 311.2263 -15513.2413 -15513.2894 312.8119 PRESSURE: 342100 0 0 0 0 0 0 0 0 0 GPRESSURE: 342100 0 0 0 0 0 0 0 0 0 PRESSAVG: 342100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342100 0 0 0 0 0 0 0 0 0 ENERGY: 342100 266.6605 701.9986 296.0069 40.8236 -22776.1900 1615.3789 4.4799 0.0000 4319.6169 -15531.2248 311.3557 -15512.5913 -15513.2231 310.9912 PRESSURE: 342150 0 0 0 0 0 0 0 0 0 GPRESSURE: 342150 0 0 0 0 0 0 0 0 0 PRESSAVG: 342150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342150 0 0 0 0 0 0 0 0 0 ENERGY: 342150 247.9848 727.1185 312.2363 38.9110 -22899.1724 1626.9826 3.3570 0.0000 4411.0467 -15531.5356 317.9460 -15512.6949 -15513.3273 315.7990 PRESSURE: 342200 0 0 0 0 0 0 0 0 0 GPRESSURE: 342200 0 0 0 0 0 0 0 0 0 PRESSAVG: 342200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342200 0 0 0 0 0 0 0 0 0 ENERGY: 342200 241.5516 732.7779 302.2907 44.1567 -22735.6309 1540.1631 3.9293 0.0000 4338.8011 -15531.9605 312.7385 -15513.3455 -15513.0900 317.2645 PRESSURE: 342250 0 0 0 0 0 0 0 0 0 GPRESSURE: 342250 0 0 0 0 0 0 0 0 0 PRESSAVG: 342250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342250 0 0 0 0 0 0 0 0 0 ENERGY: 342250 237.5941 724.2373 294.9664 40.5027 -22669.9361 1473.9767 7.0514 0.0000 4359.4846 -15532.1228 314.2294 -15513.5598 -15513.6976 312.0537 PRESSURE: 342300 0 0 0 0 0 0 0 0 0 GPRESSURE: 342300 0 0 0 0 0 0 0 0 0 PRESSAVG: 342300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342300 0 0 0 0 0 0 0 0 0 ENERGY: 342300 242.9092 700.1767 299.5746 41.2301 -22857.3140 1623.5243 5.2315 0.0000 4411.8279 -15532.8399 318.0023 -15514.4196 -15513.6058 316.7506 PRESSURE: 342350 0 0 0 0 0 0 0 0 0 GPRESSURE: 342350 0 0 0 0 0 0 0 0 0 PRESSAVG: 342350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342350 0 0 0 0 0 0 0 0 0 ENERGY: 342350 241.0728 739.5871 292.4231 44.3414 -22705.0880 1558.8047 2.6526 0.0000 4296.8367 -15529.3696 309.7138 -15510.1132 -15512.4351 316.7931 PRESSURE: 342400 0 0 0 0 0 0 0 0 0 GPRESSURE: 342400 0 0 0 0 0 0 0 0 0 PRESSAVG: 342400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342400 0 0 0 0 0 0 0 0 0 ENERGY: 342400 222.9910 753.7297 307.0059 45.8838 -22759.2172 1591.0998 5.1245 0.0000 4302.3406 -15531.0419 310.1105 -15512.4410 -15512.9071 314.5104 PRESSURE: 342450 0 0 0 0 0 0 0 0 0 GPRESSURE: 342450 0 0 0 0 0 0 0 0 0 PRESSAVG: 342450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342450 0 0 0 0 0 0 0 0 0 ENERGY: 342450 217.9406 726.8114 314.6766 38.2466 -22846.6982 1645.9448 4.0619 0.0000 4367.0585 -15531.9578 314.7753 -15513.4249 -15513.0916 314.2829 PRESSURE: 342500 0 0 0 0 0 0 0 0 0 GPRESSURE: 342500 0 0 0 0 0 0 0 0 0 PRESSAVG: 342500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342500 0 0 0 0 0 0 0 0 0 TIMING: 342500 CPU: 48641.6, 0.14229/step Wall: 48695.4, 0.142941/step, 6.25366 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 342500 237.0083 744.6460 306.6531 44.3955 -22888.9559 1664.3486 4.0477 0.0000 4357.0309 -15530.8258 314.0525 -15511.7747 -15513.2841 315.1536 PRESSURE: 342550 0 0 0 0 0 0 0 0 0 GPRESSURE: 342550 0 0 0 0 0 0 0 0 0 PRESSAVG: 342550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342550 0 0 0 0 0 0 0 0 0 ENERGY: 342550 237.4410 703.7021 299.3265 40.5677 -22812.8496 1637.2745 5.6196 0.0000 4357.5939 -15531.3242 314.0931 -15512.5576 -15513.1425 315.0324 PRESSURE: 342600 0 0 0 0 0 0 0 0 0 GPRESSURE: 342600 0 0 0 0 0 0 0 0 0 PRESSAVG: 342600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342600 0 0 0 0 0 0 0 0 0 ENERGY: 342600 229.8904 720.2392 308.1253 37.1254 -22794.3869 1642.4555 4.7701 0.0000 4320.3383 -15531.4428 311.4077 -15512.6489 -15512.9558 314.1152 PRESSURE: 342650 0 0 0 0 0 0 0 0 0 GPRESSURE: 342650 0 0 0 0 0 0 0 0 0 PRESSAVG: 342650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342650 0 0 0 0 0 0 0 0 0 ENERGY: 342650 221.2428 732.2042 292.5375 44.3796 -22789.9562 1611.8895 3.6014 0.0000 4351.6671 -15532.4340 313.6659 -15513.8535 -15513.1047 311.2002 PRESSURE: 342700 0 0 0 0 0 0 0 0 0 GPRESSURE: 342700 0 0 0 0 0 0 0 0 0 PRESSAVG: 342700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342700 0 0 0 0 0 0 0 0 0 ENERGY: 342700 223.4385 705.1886 307.1167 38.8909 -22793.6070 1596.9539 5.2026 0.0000 4384.8965 -15531.9192 316.0611 -15513.0036 -15513.6863 314.3772 PRESSURE: 342750 0 0 0 0 0 0 0 0 0 GPRESSURE: 342750 0 0 0 0 0 0 0 0 0 PRESSAVG: 342750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342750 0 0 0 0 0 0 0 0 0 ENERGY: 342750 218.4444 751.4350 313.7274 51.6130 -22795.6738 1579.9871 2.8870 0.0000 4345.1691 -15532.4107 313.1975 -15513.7537 -15513.3472 313.7920 PRESSURE: 342800 0 0 0 0 0 0 0 0 0 GPRESSURE: 342800 0 0 0 0 0 0 0 0 0 PRESSAVG: 342800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342800 0 0 0 0 0 0 0 0 0 ENERGY: 342800 263.5491 734.0773 299.2235 42.7064 -22872.4775 1636.2832 1.4959 0.0000 4363.0567 -15532.0853 314.4869 -15513.5608 -15512.7250 315.3495 PRESSURE: 342850 0 0 0 0 0 0 0 0 0 GPRESSURE: 342850 0 0 0 0 0 0 0 0 0 PRESSAVG: 342850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342850 0 0 0 0 0 0 0 0 0 ENERGY: 342850 265.5553 728.8682 296.9633 39.7595 -22773.0761 1558.3155 1.5826 0.0000 4350.7691 -15531.2628 313.6012 -15512.3762 -15512.8634 315.3632 PRESSURE: 342900 0 0 0 0 0 0 0 0 0 GPRESSURE: 342900 0 0 0 0 0 0 0 0 0 PRESSAVG: 342900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342900 0 0 0 0 0 0 0 0 0 ENERGY: 342900 247.4395 716.4677 316.4584 40.1397 -22737.7963 1528.0102 3.0611 0.0000 4355.7165 -15530.5032 313.9578 -15511.4571 -15512.8972 314.2123 PRESSURE: 342950 0 0 0 0 0 0 0 0 0 GPRESSURE: 342950 0 0 0 0 0 0 0 0 0 PRESSAVG: 342950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342950 0 0 0 0 0 0 0 0 0 ENERGY: 342950 226.7440 758.5956 302.5985 41.6819 -22865.9479 1643.0602 5.4116 0.0000 4356.3570 -15531.4992 314.0039 -15512.8407 -15513.2530 313.2152 PRESSURE: 343000 0 0 0 0 0 0 0 0 0 GPRESSURE: 343000 0 0 0 0 0 0 0 0 0 PRESSAVG: 343000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343000 0 0 0 0 0 0 0 0 0 TIMING: 343000 CPU: 48712.5, 0.141974/step Wall: 48766.4, 0.141957/step, 6.19089 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 343000 219.1899 710.7717 317.6070 49.8210 -22816.2397 1603.1600 4.2944 0.0000 4379.5259 -15531.8698 315.6739 -15513.1819 -15513.2044 315.9136 PRESSURE: 343050 0 0 0 0 0 0 0 0 0 GPRESSURE: 343050 0 0 0 0 0 0 0 0 0 PRESSAVG: 343050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343050 0 0 0 0 0 0 0 0 0 ENERGY: 343050 240.9963 714.0579 307.8127 40.1690 -22757.4869 1544.0395 0.6597 0.0000 4377.9549 -15531.7969 315.5607 -15513.4204 -15513.1037 312.4478 PRESSURE: 343100 0 0 0 0 0 0 0 0 0 GPRESSURE: 343100 0 0 0 0 0 0 0 0 0 PRESSAVG: 343100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343100 0 0 0 0 0 0 0 0 0 ENERGY: 343100 260.1596 711.0874 297.5533 40.9429 -22819.8038 1597.2728 3.7554 0.0000 4377.4574 -15531.5750 315.5249 -15512.9349 -15512.8892 316.8566 PRESSURE: 343150 0 0 0 0 0 0 0 0 0 GPRESSURE: 343150 0 0 0 0 0 0 0 0 0 PRESSAVG: 343150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343150 0 0 0 0 0 0 0 0 0 ENERGY: 343150 252.6383 725.3171 305.0224 48.9632 -22885.0599 1668.1560 4.3679 0.0000 4349.2021 -15531.3927 313.4882 -15512.7997 -15512.6808 314.6292 PRESSURE: 343200 0 0 0 0 0 0 0 0 0 GPRESSURE: 343200 0 0 0 0 0 0 0 0 0 PRESSAVG: 343200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343200 0 0 0 0 0 0 0 0 0 ENERGY: 343200 223.2168 724.1716 292.7235 43.4771 -22868.8299 1655.9843 1.5182 0.0000 4396.1878 -15531.5505 316.8749 -15512.9496 -15513.0540 314.5020 PRESSURE: 343250 0 0 0 0 0 0 0 0 0 GPRESSURE: 343250 0 0 0 0 0 0 0 0 0 PRESSAVG: 343250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343250 0 0 0 0 0 0 0 0 0 ENERGY: 343250 238.5161 721.7353 293.2754 41.6788 -22924.9551 1731.1452 5.9987 0.0000 4361.4162 -15531.1894 314.3686 -15512.5907 -15513.3889 314.6927 PRESSURE: 343300 0 0 0 0 0 0 0 0 0 GPRESSURE: 343300 0 0 0 0 0 0 0 0 0 PRESSAVG: 343300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343300 0 0 0 0 0 0 0 0 0 ENERGY: 343300 224.3730 700.9850 306.7895 44.3778 -22776.6718 1599.8434 8.7952 0.0000 4359.4589 -15532.0490 314.2275 -15513.7886 -15513.2762 314.8191 PRESSURE: 343350 0 0 0 0 0 0 0 0 0 GPRESSURE: 343350 0 0 0 0 0 0 0 0 0 PRESSAVG: 343350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343350 0 0 0 0 0 0 0 0 0 ENERGY: 343350 227.7967 723.1767 297.0867 45.8046 -22765.5222 1607.9920 3.2142 0.0000 4330.4133 -15530.0381 312.1339 -15511.2904 -15513.1636 315.6394 PRESSURE: 343400 0 0 0 0 0 0 0 0 0 GPRESSURE: 343400 0 0 0 0 0 0 0 0 0 PRESSAVG: 343400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343400 0 0 0 0 0 0 0 0 0 ENERGY: 343400 247.5801 694.7468 302.9932 41.7247 -22682.2464 1493.5727 1.9212 0.0000 4367.8210 -15531.8867 314.8303 -15513.7581 -15513.1056 314.2529 PRESSURE: 343450 0 0 0 0 0 0 0 0 0 GPRESSURE: 343450 0 0 0 0 0 0 0 0 0 PRESSAVG: 343450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343450 0 0 0 0 0 0 0 0 0 ENERGY: 343450 227.9963 714.7199 288.3357 39.6494 -22825.3601 1617.8560 3.0567 0.0000 4402.4504 -15531.2957 317.3263 -15512.7890 -15513.2673 314.7266 PRESSURE: 343500 0 0 0 0 0 0 0 0 0 GPRESSURE: 343500 0 0 0 0 0 0 0 0 0 PRESSAVG: 343500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343500 0 0 0 0 0 0 0 0 0 TIMING: 343500 CPU: 48783.7, 0.142252/step Wall: 48837.5, 0.142244/step, 6.18367 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 343500 244.7459 698.0491 299.9856 38.6798 -22746.8384 1553.9338 3.8740 0.0000 4375.8003 -15531.7699 315.4054 -15513.4948 -15513.3746 313.1933 PRESSURE: 343550 0 0 0 0 0 0 0 0 0 GPRESSURE: 343550 0 0 0 0 0 0 0 0 0 PRESSAVG: 343550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343550 0 0 0 0 0 0 0 0 0 ENERGY: 343550 226.9891 725.5068 287.7188 38.8112 -22754.4781 1595.4849 4.2634 0.0000 4344.2956 -15531.4084 313.1346 -15513.1580 -15513.1614 314.5094 PRESSURE: 343600 0 0 0 0 0 0 0 0 0 GPRESSURE: 343600 0 0 0 0 0 0 0 0 0 PRESSAVG: 343600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343600 0 0 0 0 0 0 0 0 0 ENERGY: 343600 230.6998 684.1716 296.5153 45.7569 -22570.2988 1452.6305 1.7036 0.0000 4327.6587 -15531.1624 311.9354 -15512.9582 -15512.9038 313.3122 PRESSURE: 343650 0 0 0 0 0 0 0 0 0 GPRESSURE: 343650 0 0 0 0 0 0 0 0 0 PRESSAVG: 343650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343650 0 0 0 0 0 0 0 0 0 ENERGY: 343650 230.1759 705.1899 306.3136 41.6827 -22679.3742 1580.6560 5.4575 0.0000 4278.9377 -15530.9608 308.4236 -15512.5485 -15513.2619 310.3139 PRESSURE: 343700 0 0 0 0 0 0 0 0 0 GPRESSURE: 343700 0 0 0 0 0 0 0 0 0 PRESSAVG: 343700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343700 0 0 0 0 0 0 0 0 0 ENERGY: 343700 227.8474 696.5570 309.8877 44.8279 -22820.1143 1634.2895 3.7189 0.0000 4370.8433 -15532.1425 315.0481 -15514.1909 -15513.0065 314.3405 PRESSURE: 343750 0 0 0 0 0 0 0 0 0 GPRESSURE: 343750 0 0 0 0 0 0 0 0 0 PRESSAVG: 343750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343750 0 0 0 0 0 0 0 0 0 ENERGY: 343750 248.0500 721.4221 314.0349 41.1259 -22831.9387 1649.6219 4.5991 0.0000 4322.3384 -15530.7466 311.5519 -15512.4030 -15512.8694 313.8416 PRESSURE: 343800 0 0 0 0 0 0 0 0 0 GPRESSURE: 343800 0 0 0 0 0 0 0 0 0 PRESSAVG: 343800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343800 0 0 0 0 0 0 0 0 0 ENERGY: 343800 219.8850 719.3372 299.4407 37.5708 -22649.1589 1458.4723 4.0097 0.0000 4378.1441 -15532.2991 315.5744 -15514.5434 -15513.0987 314.4798 PRESSURE: 343850 0 0 0 0 0 0 0 0 0 GPRESSURE: 343850 0 0 0 0 0 0 0 0 0 PRESSAVG: 343850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343850 0 0 0 0 0 0 0 0 0 ENERGY: 343850 234.4751 725.9890 314.8665 33.9295 -22767.4475 1589.0678 3.6918 0.0000 4335.0433 -15530.3846 312.4677 -15512.0648 -15513.1081 313.3703 PRESSURE: 343900 0 0 0 0 0 0 0 0 0 GPRESSURE: 343900 0 0 0 0 0 0 0 0 0 PRESSAVG: 343900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343900 0 0 0 0 0 0 0 0 0 ENERGY: 343900 236.2413 692.4161 301.9618 41.1978 -22765.5388 1559.6250 4.0929 0.0000 4398.2625 -15531.7415 317.0245 -15513.8795 -15513.1764 315.0061 PRESSURE: 343950 0 0 0 0 0 0 0 0 0 GPRESSURE: 343950 0 0 0 0 0 0 0 0 0 PRESSAVG: 343950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343950 0 0 0 0 0 0 0 0 0 ENERGY: 343950 242.0014 694.2480 294.8356 46.3975 -22742.4070 1575.1255 8.7075 0.0000 4349.7785 -15531.3130 313.5298 -15513.4151 -15513.0595 313.3962 PRESSURE: 344000 0 0 0 0 0 0 0 0 0 GPRESSURE: 344000 0 0 0 0 0 0 0 0 0 PRESSAVG: 344000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344000 0 0 0 0 0 0 0 0 0 TIMING: 344000 CPU: 48854.8, 0.142186/step Wall: 48908.6, 0.142168/step, 6.16063 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 344000 237.5782 689.4527 302.9247 38.7400 -22835.8556 1644.7763 2.0948 0.0000 4388.4163 -15531.8725 316.3148 -15514.0515 -15513.0916 314.5872 PRESSURE: 344050 0 0 0 0 0 0 0 0 0 GPRESSURE: 344050 0 0 0 0 0 0 0 0 0 PRESSAVG: 344050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344050 0 0 0 0 0 0 0 0 0 ENERGY: 344050 226.8315 700.0807 303.8593 40.1776 -22867.1855 1712.9962 4.6665 0.0000 4347.4874 -15531.0865 313.3646 -15512.7506 -15512.9526 316.3466 PRESSURE: 344100 0 0 0 0 0 0 0 0 0 GPRESSURE: 344100 0 0 0 0 0 0 0 0 0 PRESSAVG: 344100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344100 0 0 0 0 0 0 0 0 0 ENERGY: 344100 238.9675 712.3781 309.1047 43.1482 -22748.6867 1542.4795 3.3055 0.0000 4367.6256 -15531.6774 314.8162 -15513.6562 -15513.0182 312.7803 PRESSURE: 344150 0 0 0 0 0 0 0 0 0 GPRESSURE: 344150 0 0 0 0 0 0 0 0 0 PRESSAVG: 344150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344150 0 0 0 0 0 0 0 0 0 ENERGY: 344150 189.8537 712.1292 305.3660 39.6413 -22914.5309 1742.2557 2.2027 0.0000 4390.4554 -15532.6270 316.4617 -15514.7068 -15513.8282 315.2430 PRESSURE: 344200 0 0 0 0 0 0 0 0 0 GPRESSURE: 344200 0 0 0 0 0 0 0 0 0 PRESSAVG: 344200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344200 0 0 0 0 0 0 0 0 0 ENERGY: 344200 238.3395 721.3144 302.0906 37.4785 -22868.1440 1660.0180 8.9190 0.0000 4369.0553 -15530.9287 314.9192 -15512.5847 -15512.9419 313.6178 PRESSURE: 344250 0 0 0 0 0 0 0 0 0 GPRESSURE: 344250 0 0 0 0 0 0 0 0 0 PRESSAVG: 344250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344250 0 0 0 0 0 0 0 0 0 ENERGY: 344250 234.5877 745.2583 304.5098 39.9445 -22637.9935 1532.1294 3.6456 0.0000 4249.4927 -15528.4256 306.3012 -15509.6345 -15512.4638 312.8534 PRESSURE: 344300 0 0 0 0 0 0 0 0 0 GPRESSURE: 344300 0 0 0 0 0 0 0 0 0 PRESSAVG: 344300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344300 0 0 0 0 0 0 0 0 0 ENERGY: 344300 224.6628 693.1380 310.1560 32.4609 -22794.9288 1597.5690 2.2774 0.0000 4401.5291 -15533.1355 317.2599 -15515.7582 -15513.3167 312.2727 PRESSURE: 344350 0 0 0 0 0 0 0 0 0 GPRESSURE: 344350 0 0 0 0 0 0 0 0 0 PRESSAVG: 344350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344350 0 0 0 0 0 0 0 0 0 ENERGY: 344350 245.5275 692.8576 316.6348 40.2112 -22881.3370 1696.5736 3.6715 0.0000 4354.7416 -15531.1192 313.8875 -15513.1208 -15512.7225 316.7612 PRESSURE: 344400 0 0 0 0 0 0 0 0 0 GPRESSURE: 344400 0 0 0 0 0 0 0 0 0 PRESSAVG: 344400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344400 0 0 0 0 0 0 0 0 0 ENERGY: 344400 241.4731 724.4005 306.0927 46.6071 -22708.0786 1536.2385 4.0830 0.0000 4319.3115 -15529.8722 311.3337 -15511.5035 -15512.6866 314.1475 PRESSURE: 344450 0 0 0 0 0 0 0 0 0 GPRESSURE: 344450 0 0 0 0 0 0 0 0 0 PRESSAVG: 344450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344450 0 0 0 0 0 0 0 0 0 ENERGY: 344450 240.5641 683.1880 297.6984 35.7287 -22665.9490 1513.7439 4.1370 0.0000 4359.4218 -15531.4670 314.2249 -15513.7981 -15513.1583 313.9330 PRESSURE: 344500 0 0 0 0 0 0 0 0 0 GPRESSURE: 344500 0 0 0 0 0 0 0 0 0 PRESSAVG: 344500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344500 0 0 0 0 0 0 0 0 0 TIMING: 344500 CPU: 48925.9, 0.142182/step Wall: 48980, 0.142828/step, 6.16937 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 344500 237.6163 671.8668 299.8789 39.0424 -22839.5605 1705.0531 2.6646 0.0000 4351.8722 -15531.5663 313.6807 -15513.7324 -15513.3962 312.1800 PRESSURE: 344550 0 0 0 0 0 0 0 0 0 GPRESSURE: 344550 0 0 0 0 0 0 0 0 0 PRESSAVG: 344550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344550 0 0 0 0 0 0 0 0 0 ENERGY: 344550 235.5443 689.3690 309.3897 44.9981 -22705.9977 1545.2192 5.6648 0.0000 4344.3280 -15531.4845 313.1369 -15513.5997 -15512.9910 314.4395 PRESSURE: 344600 0 0 0 0 0 0 0 0 0 GPRESSURE: 344600 0 0 0 0 0 0 0 0 0 PRESSAVG: 344600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344600 0 0 0 0 0 0 0 0 0 ENERGY: 344600 238.8551 722.9183 326.0162 43.8559 -22836.4267 1628.2992 5.9218 0.0000 4339.3838 -15531.1765 312.7805 -15513.0815 -15512.8456 315.1141 PRESSURE: 344650 0 0 0 0 0 0 0 0 0 GPRESSURE: 344650 0 0 0 0 0 0 0 0 0 PRESSAVG: 344650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344650 0 0 0 0 0 0 0 0 0 ENERGY: 344650 224.6980 750.9823 309.3170 37.9529 -22814.6878 1606.5302 8.4362 0.0000 4346.6534 -15530.1178 313.3045 -15511.8671 -15512.8949 313.7923 PRESSURE: 344700 0 0 0 0 0 0 0 0 0 GPRESSURE: 344700 0 0 0 0 0 0 0 0 0 PRESSAVG: 344700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344700 0 0 0 0 0 0 0 0 0 ENERGY: 344700 220.9628 712.6648 304.7057 43.2684 -22839.5018 1676.7141 1.3796 0.0000 4347.7298 -15532.0766 313.3821 -15514.6059 -15513.3429 313.2536 PRESSURE: 344750 0 0 0 0 0 0 0 0 0 GPRESSURE: 344750 0 0 0 0 0 0 0 0 0 PRESSAVG: 344750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344750 0 0 0 0 0 0 0 0 0 ENERGY: 344750 228.9381 672.8026 304.9286 44.0991 -22812.7059 1650.2129 7.2693 0.0000 4372.6242 -15531.8311 315.1765 -15514.4258 -15513.0292 315.3546 PRESSURE: 344800 0 0 0 0 0 0 0 0 0 GPRESSURE: 344800 0 0 0 0 0 0 0 0 0 PRESSAVG: 344800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344800 0 0 0 0 0 0 0 0 0 ENERGY: 344800 243.6894 694.2104 309.5824 36.6729 -22770.9988 1590.0454 4.3796 0.0000 4362.2973 -15530.1215 314.4321 -15512.0784 -15513.2217 313.2176 PRESSURE: 344850 0 0 0 0 0 0 0 0 0 GPRESSURE: 344850 0 0 0 0 0 0 0 0 0 PRESSAVG: 344850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344850 0 0 0 0 0 0 0 0 0 ENERGY: 344850 221.6588 684.1080 292.0354 37.0446 -22820.0108 1662.4686 5.0170 0.0000 4384.7840 -15532.8944 316.0529 -15515.5126 -15513.5337 315.8637 PRESSURE: 344900 0 0 0 0 0 0 0 0 0 GPRESSURE: 344900 0 0 0 0 0 0 0 0 0 PRESSAVG: 344900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344900 0 0 0 0 0 0 0 0 0 ENERGY: 344900 241.0036 693.4225 307.2186 41.8801 -22805.1126 1657.8767 2.9450 0.0000 4329.5146 -15531.2515 312.0692 -15513.5081 -15513.0071 313.5123 PRESSURE: 344950 0 0 0 0 0 0 0 0 0 GPRESSURE: 344950 0 0 0 0 0 0 0 0 0 PRESSAVG: 344950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344950 0 0 0 0 0 0 0 0 0 ENERGY: 344950 245.5677 710.7472 311.6832 45.3594 -22635.8292 1503.5343 6.9956 0.0000 4281.5268 -15530.4150 308.6102 -15512.3649 -15513.2075 310.5751 PRESSURE: 345000 0 0 0 0 0 0 0 0 0 GPRESSURE: 345000 0 0 0 0 0 0 0 0 0 PRESSAVG: 345000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345000 0 0 0 0 0 0 0 0 0 TIMING: 345000 CPU: 48996.4, 0.141115/step Wall: 49050.6, 0.141094/step, 6.07486 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 345000 252.9821 708.8334 295.5283 38.0948 -22631.2276 1536.1005 5.2672 0.0000 4262.6742 -15531.7471 307.2513 -15513.9621 -15513.4806 309.3724 PRESSURE: 345050 0 0 0 0 0 0 0 0 0 GPRESSURE: 345050 0 0 0 0 0 0 0 0 0 PRESSAVG: 345050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345050 0 0 0 0 0 0 0 0 0 ENERGY: 345050 242.3709 713.8808 299.5800 37.9965 -22724.9899 1584.3685 3.5818 0.0000 4313.1925 -15530.0188 310.8927 -15511.7341 -15513.1318 310.8724 PRESSURE: 345100 0 0 0 0 0 0 0 0 0 GPRESSURE: 345100 0 0 0 0 0 0 0 0 0 PRESSAVG: 345100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345100 0 0 0 0 0 0 0 0 0 ENERGY: 345100 249.1419 689.2036 297.8470 43.4977 -22650.7156 1478.5424 6.9280 0.0000 4353.5638 -15531.9913 313.8026 -15514.4622 -15513.1183 309.7170 PRESSURE: 345150 0 0 0 0 0 0 0 0 0 GPRESSURE: 345150 0 0 0 0 0 0 0 0 0 PRESSAVG: 345150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345150 0 0 0 0 0 0 0 0 0 ENERGY: 345150 228.2911 696.8941 300.7080 34.4358 -22770.9415 1596.2239 2.9720 0.0000 4379.9405 -15531.4760 315.7038 -15513.5833 -15513.2070 310.7891 PRESSURE: 345200 0 0 0 0 0 0 0 0 0 GPRESSURE: 345200 0 0 0 0 0 0 0 0 0 PRESSAVG: 345200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345200 0 0 0 0 0 0 0 0 0 ENERGY: 345200 234.4757 657.7614 308.3320 42.2212 -22792.9334 1614.0217 4.2577 0.0000 4400.4542 -15531.4096 317.1824 -15513.5214 -15513.4740 314.5817 PRESSURE: 345250 0 0 0 0 0 0 0 0 0 GPRESSURE: 345250 0 0 0 0 0 0 0 0 0 PRESSAVG: 345250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345250 0 0 0 0 0 0 0 0 0 ENERGY: 345250 244.5445 660.6349 277.3403 35.8175 -22860.2471 1703.0341 5.6785 0.0000 4400.8504 -15532.3470 317.2110 -15514.9168 -15513.0967 316.9367 PRESSURE: 345300 0 0 0 0 0 0 0 0 0 GPRESSURE: 345300 0 0 0 0 0 0 0 0 0 PRESSAVG: 345300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345300 0 0 0 0 0 0 0 0 0 ENERGY: 345300 216.0877 700.7996 287.5009 48.1724 -22753.4924 1621.4023 2.5201 0.0000 4346.9347 -15530.0747 313.3248 -15512.0721 -15513.1209 314.2729 PRESSURE: 345350 0 0 0 0 0 0 0 0 0 GPRESSURE: 345350 0 0 0 0 0 0 0 0 0 PRESSAVG: 345350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345350 0 0 0 0 0 0 0 0 0 ENERGY: 345350 225.8640 683.0358 306.9984 44.0394 -22721.5767 1547.3004 1.7113 0.0000 4381.0266 -15531.6008 315.7821 -15514.0125 -15513.3769 313.1083 PRESSURE: 345400 0 0 0 0 0 0 0 0 0 GPRESSURE: 345400 0 0 0 0 0 0 0 0 0 PRESSAVG: 345400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345400 0 0 0 0 0 0 0 0 0 ENERGY: 345400 245.2101 667.7153 299.4623 48.8597 -22862.3787 1745.8756 6.9511 0.0000 4316.4934 -15531.8112 311.1306 -15514.0311 -15513.5623 314.1848 PRESSURE: 345450 0 0 0 0 0 0 0 0 0 GPRESSURE: 345450 0 0 0 0 0 0 0 0 0 PRESSAVG: 345450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345450 0 0 0 0 0 0 0 0 0 ENERGY: 345450 223.0351 691.5756 292.3059 48.2513 -22699.7543 1584.6040 4.3958 0.0000 4323.9021 -15531.6846 311.6646 -15514.0654 -15513.3241 312.9180 PRESSURE: 345500 0 0 0 0 0 0 0 0 0 GPRESSURE: 345500 0 0 0 0 0 0 0 0 0 PRESSAVG: 345500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345500 0 0 0 0 0 0 0 0 0 TIMING: 345500 CPU: 49067.2, 0.141626/step Wall: 49121.4, 0.141606/step, 6.07727 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 345500 228.7439 678.8242 306.6936 35.8853 -22792.9623 1691.4428 5.0029 0.0000 4315.3175 -15531.0522 311.0458 -15512.7207 -15513.3573 313.6235 PRESSURE: 345550 0 0 0 0 0 0 0 0 0 GPRESSURE: 345550 0 0 0 0 0 0 0 0 0 PRESSAVG: 345550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345550 0 0 0 0 0 0 0 0 0 ENERGY: 345550 244.9875 715.1473 303.7950 36.8936 -22810.9110 1626.0121 6.1663 0.0000 4347.5865 -15530.3227 313.3718 -15511.7938 -15513.2455 313.0667 PRESSURE: 345600 0 0 0 0 0 0 0 0 0 GPRESSURE: 345600 0 0 0 0 0 0 0 0 0 PRESSAVG: 345600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345600 0 0 0 0 0 0 0 0 0 ENERGY: 345600 218.4479 695.5194 284.1869 44.6054 -22728.5958 1617.9943 3.4555 0.0000 4333.5773 -15530.8090 312.3620 -15512.5212 -15512.8220 317.3901 PRESSURE: 345650 0 0 0 0 0 0 0 0 0 GPRESSURE: 345650 0 0 0 0 0 0 0 0 0 PRESSAVG: 345650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345650 0 0 0 0 0 0 0 0 0 ENERGY: 345650 257.1414 696.9323 289.9723 28.9658 -22677.7483 1541.8119 1.3810 0.0000 4331.0459 -15530.4976 312.1795 -15512.1450 -15512.8657 312.9330 PRESSURE: 345700 0 0 0 0 0 0 0 0 0 GPRESSURE: 345700 0 0 0 0 0 0 0 0 0 PRESSAVG: 345700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345700 0 0 0 0 0 0 0 0 0 ENERGY: 345700 216.9718 722.6608 302.6213 42.5802 -22792.2375 1618.8382 5.7808 0.0000 4351.2847 -15531.4996 313.6383 -15513.4705 -15512.9807 315.4221 PRESSURE: 345750 0 0 0 0 0 0 0 0 0 GPRESSURE: 345750 0 0 0 0 0 0 0 0 0 PRESSAVG: 345750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345750 0 0 0 0 0 0 0 0 0 ENERGY: 345750 194.2821 738.6408 294.1791 48.8688 -22738.7861 1561.0533 3.3201 0.0000 4367.3625 -15531.0793 314.7972 -15513.2151 -15512.6998 315.8902 PRESSURE: 345800 0 0 0 0 0 0 0 0 0 GPRESSURE: 345800 0 0 0 0 0 0 0 0 0 PRESSAVG: 345800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345800 0 0 0 0 0 0 0 0 0 ENERGY: 345800 242.8108 713.6521 297.4410 43.9266 -22667.2554 1550.2923 3.3758 0.0000 4285.9508 -15529.8060 308.9291 -15511.3448 -15513.1752 313.2874 PRESSURE: 345850 0 0 0 0 0 0 0 0 0 GPRESSURE: 345850 0 0 0 0 0 0 0 0 0 PRESSAVG: 345850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345850 0 0 0 0 0 0 0 0 0 ENERGY: 345850 223.6841 700.2175 292.4070 37.8767 -22828.8336 1677.5744 6.5048 0.0000 4358.4776 -15532.0914 314.1568 -15514.1181 -15513.4113 313.5274 PRESSURE: 345900 0 0 0 0 0 0 0 0 0 GPRESSURE: 345900 0 0 0 0 0 0 0 0 0 PRESSAVG: 345900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345900 0 0 0 0 0 0 0 0 0 ENERGY: 345900 245.4265 723.4031 278.0328 41.1076 -22812.5394 1647.0794 4.4908 0.0000 4342.2844 -15530.7148 312.9896 -15512.2476 -15513.0991 311.9508 PRESSURE: 345950 0 0 0 0 0 0 0 0 0 GPRESSURE: 345950 0 0 0 0 0 0 0 0 0 PRESSAVG: 345950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345950 0 0 0 0 0 0 0 0 0 ENERGY: 345950 256.5252 699.6093 288.6984 40.3014 -22777.1176 1602.0183 4.8857 0.0000 4355.1559 -15529.9235 313.9174 -15510.9971 -15513.2661 314.8055 PRESSURE: 346000 0 0 0 0 0 0 0 0 0 GPRESSURE: 346000 0 0 0 0 0 0 0 0 0 PRESSAVG: 346000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346000 0 0 0 0 0 0 0 0 0 TIMING: 346000 CPU: 49138.1, 0.141732/step Wall: 49192.2, 0.141712/step, 6.06211 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 346000 243.4657 672.3810 307.9852 38.9858 -22784.9657 1622.6628 0.2944 0.0000 4366.9493 -15532.2416 314.7674 -15514.2473 -15512.9534 314.4842 PRESSURE: 346050 0 0 0 0 0 0 0 0 0 GPRESSURE: 346050 0 0 0 0 0 0 0 0 0 PRESSAVG: 346050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346050 0 0 0 0 0 0 0 0 0 ENERGY: 346050 263.5576 697.1001 290.3578 40.6272 -22863.9966 1666.4492 4.5142 0.0000 4370.7538 -15530.6366 315.0417 -15512.0322 -15513.1492 313.4494 PRESSURE: 346100 0 0 0 0 0 0 0 0 0 GPRESSURE: 346100 0 0 0 0 0 0 0 0 0 PRESSAVG: 346100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346100 0 0 0 0 0 0 0 0 0 ENERGY: 346100 234.1765 715.8552 295.7235 40.6010 -22828.7533 1700.2135 3.5073 0.0000 4308.0111 -15530.6652 310.5192 -15511.9741 -15513.2065 312.3726 PRESSURE: 346150 0 0 0 0 0 0 0 0 0 GPRESSURE: 346150 0 0 0 0 0 0 0 0 0 PRESSAVG: 346150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346150 0 0 0 0 0 0 0 0 0 ENERGY: 346150 241.8293 706.8042 291.4052 45.1716 -22892.0663 1700.5276 4.5646 0.0000 4370.7724 -15530.9913 315.0430 -15512.4270 -15513.2123 313.3585 PRESSURE: 346200 0 0 0 0 0 0 0 0 0 GPRESSURE: 346200 0 0 0 0 0 0 0 0 0 PRESSAVG: 346200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346200 0 0 0 0 0 0 0 0 0 ENERGY: 346200 239.2701 706.6507 301.7781 44.0905 -22696.4134 1535.6673 8.3607 0.0000 4330.1969 -15530.3991 312.1183 -15511.7226 -15512.7647 313.9157 PRESSURE: 346250 0 0 0 0 0 0 0 0 0 GPRESSURE: 346250 0 0 0 0 0 0 0 0 0 PRESSAVG: 346250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346250 0 0 0 0 0 0 0 0 0 ENERGY: 346250 240.2137 709.6470 295.0235 35.4296 -22769.1331 1642.4951 2.1784 0.0000 4311.0383 -15533.1075 310.7374 -15515.4078 -15513.0936 309.1758 PRESSURE: 346300 0 0 0 0 0 0 0 0 0 GPRESSURE: 346300 0 0 0 0 0 0 0 0 0 PRESSAVG: 346300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346300 0 0 0 0 0 0 0 0 0 ENERGY: 346300 250.1528 700.8570 284.4175 45.5916 -22758.5487 1610.5632 6.1166 0.0000 4329.6214 -15531.2286 312.0769 -15513.0621 -15513.1983 312.0023 PRESSURE: 346350 0 0 0 0 0 0 0 0 0 GPRESSURE: 346350 0 0 0 0 0 0 0 0 0 PRESSAVG: 346350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346350 0 0 0 0 0 0 0 0 0 ENERGY: 346350 237.2789 709.4795 310.1659 51.1895 -22779.6580 1555.8035 4.5654 0.0000 4380.4343 -15530.7409 315.7394 -15512.4897 -15513.3530 313.4955 PRESSURE: 346400 0 0 0 0 0 0 0 0 0 GPRESSURE: 346400 0 0 0 0 0 0 0 0 0 PRESSAVG: 346400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346400 0 0 0 0 0 0 0 0 0 ENERGY: 346400 251.2446 721.7142 306.2681 44.2247 -22763.7574 1603.4686 7.5277 0.0000 4297.8840 -15531.4254 309.7892 -15513.2433 -15512.8252 314.1166 PRESSURE: 346450 0 0 0 0 0 0 0 0 0 GPRESSURE: 346450 0 0 0 0 0 0 0 0 0 PRESSAVG: 346450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346450 0 0 0 0 0 0 0 0 0 ENERGY: 346450 223.4278 716.6019 300.0264 43.2268 -22837.6058 1675.9978 6.5407 0.0000 4340.1818 -15531.6025 312.8380 -15513.5071 -15512.8261 312.3819 PRESSURE: 346500 0 0 0 0 0 0 0 0 0 GPRESSURE: 346500 0 0 0 0 0 0 0 0 0 PRESSAVG: 346500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346500 0 0 0 0 0 0 0 0 0 TIMING: 346500 CPU: 49208.8, 0.141514/step Wall: 49263.3, 0.142157/step, 6.06142 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 346500 252.4654 715.7309 303.8306 44.7034 -22929.6193 1651.8800 5.6219 0.0000 4424.1605 -15531.2266 318.8912 -15512.7282 -15513.4866 316.5224 PRESSURE: 346550 0 0 0 0 0 0 0 0 0 GPRESSURE: 346550 0 0 0 0 0 0 0 0 0 PRESSAVG: 346550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346550 0 0 0 0 0 0 0 0 0 ENERGY: 346550 242.9791 718.2977 301.9608 45.4023 -22784.1165 1622.3905 1.9883 0.0000 4320.3302 -15530.7676 311.4072 -15512.2772 -15512.9737 313.7595 PRESSURE: 346600 0 0 0 0 0 0 0 0 0 GPRESSURE: 346600 0 0 0 0 0 0 0 0 0 PRESSAVG: 346600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346600 0 0 0 0 0 0 0 0 0 ENERGY: 346600 240.2583 739.3484 307.1198 43.2749 -22834.1716 1594.4668 7.5994 0.0000 4371.4508 -15530.6531 315.0919 -15511.9908 -15513.2053 314.2804 PRESSURE: 346650 0 0 0 0 0 0 0 0 0 GPRESSURE: 346650 0 0 0 0 0 0 0 0 0 PRESSAVG: 346650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346650 0 0 0 0 0 0 0 0 0 ENERGY: 346650 264.7988 676.9162 310.9589 47.2121 -22791.3071 1607.2624 3.2136 0.0000 4349.2875 -15531.6576 313.4944 -15513.1276 -15513.2966 314.8549 PRESSURE: 346700 0 0 0 0 0 0 0 0 0 GPRESSURE: 346700 0 0 0 0 0 0 0 0 0 PRESSAVG: 346700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346700 0 0 0 0 0 0 0 0 0 ENERGY: 346700 210.3403 705.7512 292.0009 32.0216 -22753.5531 1626.4849 4.0409 0.0000 4351.5993 -15531.3140 313.6610 -15512.7927 -15512.7422 313.7359 PRESSURE: 346750 0 0 0 0 0 0 0 0 0 GPRESSURE: 346750 0 0 0 0 0 0 0 0 0 PRESSAVG: 346750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346750 0 0 0 0 0 0 0 0 0 ENERGY: 346750 220.2957 701.1810 293.1460 38.2997 -22815.5880 1695.1953 4.2943 0.0000 4329.0675 -15534.1084 312.0369 -15516.4280 -15513.3528 313.7699 PRESSURE: 346800 0 0 0 0 0 0 0 0 0 GPRESSURE: 346800 0 0 0 0 0 0 0 0 0 PRESSAVG: 346800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346800 0 0 0 0 0 0 0 0 0 ENERGY: 346800 226.9395 719.4619 293.2425 45.4797 -22715.7998 1519.0149 4.4356 0.0000 4375.2048 -15532.0209 315.3625 -15513.9196 -15513.0045 311.0512 PRESSURE: 346850 0 0 0 0 0 0 0 0 0 GPRESSURE: 346850 0 0 0 0 0 0 0 0 0 PRESSAVG: 346850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346850 0 0 0 0 0 0 0 0 0 ENERGY: 346850 236.9782 682.0873 291.5521 41.7901 -22764.9761 1599.9169 2.0815 0.0000 4377.8722 -15532.6977 315.5548 -15514.7744 -15513.3936 310.9377 PRESSURE: 346900 0 0 0 0 0 0 0 0 0 GPRESSURE: 346900 0 0 0 0 0 0 0 0 0 PRESSAVG: 346900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346900 0 0 0 0 0 0 0 0 0 ENERGY: 346900 243.3581 715.8048 313.1859 44.1721 -22813.3651 1642.2635 4.3488 0.0000 4319.1053 -15531.1265 311.3189 -15512.7723 -15512.8134 314.1867 PRESSURE: 346950 0 0 0 0 0 0 0 0 0 GPRESSURE: 346950 0 0 0 0 0 0 0 0 0 PRESSAVG: 346950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346950 0 0 0 0 0 0 0 0 0 ENERGY: 346950 260.5987 695.7431 287.0157 47.2888 -22880.3057 1656.7985 2.4285 0.0000 4400.2431 -15530.1893 317.1672 -15511.3040 -15513.1787 313.8383 PRESSURE: 347000 0 0 0 0 0 0 0 0 0 GPRESSURE: 347000 0 0 0 0 0 0 0 0 0 PRESSAVG: 347000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347000 0 0 0 0 0 0 0 0 0 TIMING: 347000 CPU: 49279.7, 0.141634/step Wall: 49334.1, 0.141614/step, 6.01858 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 347000 224.0389 718.2113 318.4844 44.2837 -22771.7602 1590.6762 2.1231 0.0000 4343.3120 -15530.6306 313.0637 -15512.2114 -15512.7907 316.7685 PRESSURE: 347050 0 0 0 0 0 0 0 0 0 GPRESSURE: 347050 0 0 0 0 0 0 0 0 0 PRESSAVG: 347050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347050 0 0 0 0 0 0 0 0 0 ENERGY: 347050 230.2004 726.9826 284.3191 40.3772 -22494.8445 1453.2762 6.4685 0.0000 4223.5455 -15529.6749 304.4310 -15511.0363 -15512.6880 310.0010 PRESSURE: 347100 0 0 0 0 0 0 0 0 0 GPRESSURE: 347100 0 0 0 0 0 0 0 0 0 PRESSAVG: 347100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347100 0 0 0 0 0 0 0 0 0 ENERGY: 347100 249.8953 688.4959 299.0439 37.6987 -22697.5631 1526.9325 4.7225 0.0000 4359.4943 -15531.2800 314.2301 -15513.1392 -15513.1377 309.3326 PRESSURE: 347150 0 0 0 0 0 0 0 0 0 GPRESSURE: 347150 0 0 0 0 0 0 0 0 0 PRESSAVG: 347150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347150 0 0 0 0 0 0 0 0 0 ENERGY: 347150 218.5689 695.2755 288.9739 34.7755 -22875.5833 1744.6657 5.0075 0.0000 4356.6349 -15531.6815 314.0240 -15513.7964 -15512.8658 314.5453 PRESSURE: 347200 0 0 0 0 0 0 0 0 0 GPRESSURE: 347200 0 0 0 0 0 0 0 0 0 PRESSAVG: 347200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347200 0 0 0 0 0 0 0 0 0 ENERGY: 347200 236.7719 688.4706 290.0679 41.9344 -22829.8632 1698.0526 3.8402 0.0000 4340.3289 -15530.3967 312.8487 -15512.1625 -15512.8590 314.7101 PRESSURE: 347250 0 0 0 0 0 0 0 0 0 GPRESSURE: 347250 0 0 0 0 0 0 0 0 0 PRESSAVG: 347250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347250 0 0 0 0 0 0 0 0 0 ENERGY: 347250 240.9651 718.3295 293.5952 40.7120 -22686.3778 1601.9722 2.9035 0.0000 4258.3776 -15529.5227 306.9416 -15511.0630 -15512.8140 313.2876 PRESSURE: 347300 0 0 0 0 0 0 0 0 0 GPRESSURE: 347300 0 0 0 0 0 0 0 0 0 PRESSAVG: 347300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347300 0 0 0 0 0 0 0 0 0 ENERGY: 347300 221.9738 722.4826 301.3922 39.6247 -22718.5920 1555.7524 7.5983 0.0000 4338.1907 -15531.5773 312.6945 -15513.6698 -15512.9826 309.7918 PRESSURE: 347350 0 0 0 0 0 0 0 0 0 GPRESSURE: 347350 0 0 0 0 0 0 0 0 0 PRESSAVG: 347350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347350 0 0 0 0 0 0 0 0 0 ENERGY: 347350 243.9260 686.9008 309.1722 43.2124 -22770.2918 1525.6396 4.1667 0.0000 4426.4971 -15530.7769 319.0596 -15512.4664 -15513.2463 313.0934 PRESSURE: 347400 0 0 0 0 0 0 0 0 0 GPRESSURE: 347400 0 0 0 0 0 0 0 0 0 PRESSAVG: 347400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347400 0 0 0 0 0 0 0 0 0 ENERGY: 347400 229.2668 730.1632 306.1661 48.5260 -22863.2258 1641.1128 2.8225 0.0000 4374.1557 -15531.0127 315.2869 -15512.6704 -15513.1497 315.5994 PRESSURE: 347450 0 0 0 0 0 0 0 0 0 GPRESSURE: 347450 0 0 0 0 0 0 0 0 0 PRESSAVG: 347450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347450 0 0 0 0 0 0 0 0 0 ENERGY: 347450 244.6690 749.4512 292.2518 39.1141 -22816.4703 1583.7606 4.0611 0.0000 4372.5045 -15530.6579 315.1679 -15512.5795 -15512.4337 316.0255 PRESSURE: 347500 0 0 0 0 0 0 0 0 0 GPRESSURE: 347500 0 0 0 0 0 0 0 0 0 PRESSAVG: 347500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347500 0 0 0 0 0 0 0 0 0 TIMING: 347500 CPU: 49350.7, 0.14203/step Wall: 49405.1, 0.142019/step, 6.01608 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 347500 240.9385 691.3891 292.3931 40.2862 -22809.3277 1615.8872 3.0152 0.0000 4394.7238 -15530.6946 316.7694 -15512.4900 -15513.0215 316.7000 PRESSURE: 347550 0 0 0 0 0 0 0 0 0 GPRESSURE: 347550 0 0 0 0 0 0 0 0 0 PRESSAVG: 347550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347550 0 0 0 0 0 0 0 0 0 ENERGY: 347550 240.4477 726.9977 302.2285 41.0562 -22749.9675 1503.0760 5.3604 0.0000 4398.9477 -15531.8533 317.0739 -15514.1110 -15513.0099 316.6897 PRESSURE: 347600 0 0 0 0 0 0 0 0 0 GPRESSURE: 347600 0 0 0 0 0 0 0 0 0 PRESSAVG: 347600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347600 0 0 0 0 0 0 0 0 0 ENERGY: 347600 255.0440 673.2919 291.7028 40.4931 -22684.7899 1574.1248 3.9931 0.0000 4315.3092 -15530.8311 311.0452 -15512.7330 -15513.4671 313.0244 PRESSURE: 347650 0 0 0 0 0 0 0 0 0 GPRESSURE: 347650 0 0 0 0 0 0 0 0 0 PRESSAVG: 347650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347650 0 0 0 0 0 0 0 0 0 ENERGY: 347650 247.0697 704.0247 295.9809 41.6542 -22756.5956 1564.8685 3.5208 0.0000 4368.3420 -15531.1346 314.8678 -15513.0849 -15512.9204 314.2544 PRESSURE: 347700 0 0 0 0 0 0 0 0 0 GPRESSURE: 347700 0 0 0 0 0 0 0 0 0 PRESSAVG: 347700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347700 0 0 0 0 0 0 0 0 0 ENERGY: 347700 234.9126 725.8736 296.6594 31.9431 -22760.5261 1629.8288 9.7832 0.0000 4301.2558 -15530.2696 310.0323 -15511.9676 -15512.8006 314.2680 PRESSURE: 347750 0 0 0 0 0 0 0 0 0 GPRESSURE: 347750 0 0 0 0 0 0 0 0 0 PRESSAVG: 347750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347750 0 0 0 0 0 0 0 0 0 ENERGY: 347750 236.1371 688.5692 297.1061 44.0659 -22733.2390 1617.6780 4.2517 0.0000 4315.6026 -15529.8284 311.0664 -15511.2056 -15512.7060 313.2531 PRESSURE: 347800 0 0 0 0 0 0 0 0 0 GPRESSURE: 347800 0 0 0 0 0 0 0 0 0 PRESSAVG: 347800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347800 0 0 0 0 0 0 0 0 0 ENERGY: 347800 237.5121 672.2163 281.3782 33.4035 -22716.9707 1615.5263 6.1968 0.0000 4338.0086 -15532.7288 312.6814 -15515.0296 -15513.1315 313.1892 PRESSURE: 347850 0 0 0 0 0 0 0 0 0 GPRESSURE: 347850 0 0 0 0 0 0 0 0 0 PRESSAVG: 347850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347850 0 0 0 0 0 0 0 0 0 ENERGY: 347850 225.4262 718.1526 289.4347 41.0202 -22856.1385 1662.4166 3.7218 0.0000 4385.8083 -15530.1582 316.1268 -15511.5603 -15513.1444 313.8174 PRESSURE: 347900 0 0 0 0 0 0 0 0 0 GPRESSURE: 347900 0 0 0 0 0 0 0 0 0 PRESSAVG: 347900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347900 0 0 0 0 0 0 0 0 0 ENERGY: 347900 214.3377 725.4052 308.0191 39.0175 -22870.7072 1609.5811 3.6261 0.0000 4439.4234 -15531.2971 319.9913 -15512.9231 -15513.5998 314.9227 PRESSURE: 347950 0 0 0 0 0 0 0 0 0 GPRESSURE: 347950 0 0 0 0 0 0 0 0 0 PRESSAVG: 347950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347950 0 0 0 0 0 0 0 0 0 ENERGY: 347950 232.5166 715.6444 298.9364 32.1985 -22781.0238 1602.6469 2.0159 0.0000 4365.4983 -15531.5668 314.6628 -15513.4157 -15512.9100 317.7792 PRESSURE: 348000 0 0 0 0 0 0 0 0 0 GPRESSURE: 348000 0 0 0 0 0 0 0 0 0 PRESSAVG: 348000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348000 0 0 0 0 0 0 0 0 0 TIMING: 348000 CPU: 49421.4, 0.14152/step Wall: 49475.9, 0.141505/step, 5.97465 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 348000 227.3307 700.6485 291.2399 40.1044 -22809.1706 1678.0480 3.4118 0.0000 4337.7027 -15530.6846 312.6594 -15512.2028 -15513.1360 312.4370 PRESSURE: 348050 0 0 0 0 0 0 0 0 0 GPRESSURE: 348050 0 0 0 0 0 0 0 0 0 PRESSAVG: 348050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348050 0 0 0 0 0 0 0 0 0 ENERGY: 348050 253.6098 690.2120 290.4296 37.6117 -22804.7278 1645.2442 5.4272 0.0000 4350.9513 -15531.2419 313.6143 -15513.0257 -15513.1948 315.9800 PRESSURE: 348100 0 0 0 0 0 0 0 0 0 GPRESSURE: 348100 0 0 0 0 0 0 0 0 0 PRESSAVG: 348100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348100 0 0 0 0 0 0 0 0 0 ENERGY: 348100 232.1020 706.7686 295.2002 40.5183 -22820.4344 1630.1612 1.6016 0.0000 4382.1221 -15531.9603 315.8611 -15514.0032 -15513.0467 314.6341 PRESSURE: 348150 0 0 0 0 0 0 0 0 0 GPRESSURE: 348150 0 0 0 0 0 0 0 0 0 PRESSAVG: 348150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348150 0 0 0 0 0 0 0 0 0 ENERGY: 348150 231.5001 711.1600 291.6679 38.1617 -22823.7403 1656.9185 4.3521 0.0000 4358.5463 -15531.4336 314.1618 -15513.2228 -15513.3704 314.8568 PRESSURE: 348200 0 0 0 0 0 0 0 0 0 GPRESSURE: 348200 0 0 0 0 0 0 0 0 0 PRESSAVG: 348200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348200 0 0 0 0 0 0 0 0 0 ENERGY: 348200 268.9903 693.0614 288.6005 39.7809 -22828.2373 1618.5856 7.0431 0.0000 4380.9462 -15531.2293 315.7763 -15512.9046 -15513.0203 315.5280 PRESSURE: 348250 0 0 0 0 0 0 0 0 0 GPRESSURE: 348250 0 0 0 0 0 0 0 0 0 PRESSAVG: 348250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348250 0 0 0 0 0 0 0 0 0 ENERGY: 348250 224.3232 702.2603 290.7548 42.5080 -22760.1270 1521.7352 5.4915 0.0000 4440.5123 -15532.5417 320.0698 -15514.6224 -15513.3113 316.4975 PRESSURE: 348300 0 0 0 0 0 0 0 0 0 GPRESSURE: 348300 0 0 0 0 0 0 0 0 0 PRESSAVG: 348300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348300 0 0 0 0 0 0 0 0 0 ENERGY: 348300 196.3354 707.7368 293.2604 38.6896 -22732.2308 1616.6446 4.1778 0.0000 4342.5027 -15532.8835 313.0053 -15515.1435 -15513.2741 314.7519 PRESSURE: 348350 0 0 0 0 0 0 0 0 0 GPRESSURE: 348350 0 0 0 0 0 0 0 0 0 PRESSAVG: 348350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348350 0 0 0 0 0 0 0 0 0 ENERGY: 348350 226.2235 701.5704 293.3966 42.5950 -22919.0683 1761.8885 1.1996 0.0000 4360.4248 -15531.7699 314.2972 -15513.8198 -15512.8848 314.3326 PRESSURE: 348400 0 0 0 0 0 0 0 0 0 GPRESSURE: 348400 0 0 0 0 0 0 0 0 0 PRESSAVG: 348400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348400 0 0 0 0 0 0 0 0 0 ENERGY: 348400 245.2716 703.7121 295.3901 36.9078 -22814.4756 1636.5318 4.1813 0.0000 4360.7694 -15531.7115 314.3220 -15513.5181 -15513.7293 317.4330 PRESSURE: 348450 0 0 0 0 0 0 0 0 0 GPRESSURE: 348450 0 0 0 0 0 0 0 0 0 PRESSAVG: 348450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348450 0 0 0 0 0 0 0 0 0 ENERGY: 348450 241.9133 695.8128 292.7819 43.6661 -22841.4058 1660.6178 7.5660 0.0000 4367.3227 -15531.7252 314.7944 -15513.5906 -15513.3275 315.2479 PRESSURE: 348500 0 0 0 0 0 0 0 0 0 GPRESSURE: 348500 0 0 0 0 0 0 0 0 0 PRESSAVG: 348500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348500 0 0 0 0 0 0 0 0 0 TIMING: 348500 CPU: 49492.5, 0.142196/step Wall: 49547.3, 0.142849/step, 6.01154 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 348500 250.3185 676.7131 297.5798 45.9808 -22750.2813 1605.0423 3.8243 0.0000 4340.5753 -15530.2472 312.8664 -15511.9964 -15512.8077 315.8313 PRESSURE: 348550 0 0 0 0 0 0 0 0 0 GPRESSURE: 348550 0 0 0 0 0 0 0 0 0 PRESSAVG: 348550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348550 0 0 0 0 0 0 0 0 0 ENERGY: 348550 222.8825 754.6268 286.0940 32.9210 -22774.0849 1659.9583 2.3688 0.0000 4286.1762 -15529.0574 308.9454 -15510.4231 -15512.6623 314.0033 PRESSURE: 348600 0 0 0 0 0 0 0 0 0 GPRESSURE: 348600 0 0 0 0 0 0 0 0 0 PRESSAVG: 348600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348600 0 0 0 0 0 0 0 0 0 ENERGY: 348600 249.9088 763.5781 291.3238 37.3329 -22804.1171 1551.3089 2.5956 0.0000 4376.3189 -15531.7501 315.4428 -15513.6664 -15513.2238 313.5899 PRESSURE: 348650 0 0 0 0 0 0 0 0 0 GPRESSURE: 348650 0 0 0 0 0 0 0 0 0 PRESSAVG: 348650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348650 0 0 0 0 0 0 0 0 0 ENERGY: 348650 238.2711 698.5698 295.9587 44.4650 -22691.5932 1501.7656 7.8172 0.0000 4373.3680 -15531.3779 315.2301 -15513.1862 -15512.9224 312.6147 PRESSURE: 348700 0 0 0 0 0 0 0 0 0 GPRESSURE: 348700 0 0 0 0 0 0 0 0 0 PRESSAVG: 348700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348700 0 0 0 0 0 0 0 0 0 ENERGY: 348700 223.1496 722.4748 296.9740 37.5937 -22766.6417 1614.3178 5.1000 0.0000 4337.4521 -15529.5798 312.6413 -15510.7730 -15513.0661 314.7351 PRESSURE: 348750 0 0 0 0 0 0 0 0 0 GPRESSURE: 348750 0 0 0 0 0 0 0 0 0 PRESSAVG: 348750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348750 0 0 0 0 0 0 0 0 0 ENERGY: 348750 221.2143 732.5836 298.5169 47.2495 -22906.3735 1693.4817 4.9880 0.0000 4377.3080 -15531.0316 315.5141 -15512.6365 -15513.4139 317.1704 PRESSURE: 348800 0 0 0 0 0 0 0 0 0 GPRESSURE: 348800 0 0 0 0 0 0 0 0 0 PRESSAVG: 348800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348800 0 0 0 0 0 0 0 0 0 ENERGY: 348800 202.4897 724.3910 307.6011 34.5322 -22845.6537 1659.8941 4.9831 0.0000 4380.6064 -15531.1560 315.7518 -15512.9516 -15513.0689 317.9905 PRESSURE: 348850 0 0 0 0 0 0 0 0 0 GPRESSURE: 348850 0 0 0 0 0 0 0 0 0 PRESSAVG: 348850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348850 0 0 0 0 0 0 0 0 0 ENERGY: 348850 247.4825 686.1656 295.3683 51.4078 -22721.4368 1619.5493 3.8365 0.0000 4287.2926 -15530.3342 309.0258 -15512.2049 -15512.8737 314.1171 PRESSURE: 348900 0 0 0 0 0 0 0 0 0 GPRESSURE: 348900 0 0 0 0 0 0 0 0 0 PRESSAVG: 348900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348900 0 0 0 0 0 0 0 0 0 ENERGY: 348900 236.2532 674.2138 296.1533 58.3655 -22800.0280 1592.8581 3.3539 0.0000 4405.9950 -15532.8352 317.5818 -15515.0979 -15513.7474 313.4157 PRESSURE: 348950 0 0 0 0 0 0 0 0 0 GPRESSURE: 348950 0 0 0 0 0 0 0 0 0 PRESSAVG: 348950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348950 0 0 0 0 0 0 0 0 0 ENERGY: 348950 219.2257 717.3255 292.6961 36.7011 -22774.6513 1604.9720 3.0745 0.0000 4368.5662 -15532.0902 314.8840 -15514.3424 -15513.0463 314.6259 PRESSURE: 349000 0 0 0 0 0 0 0 0 0 GPRESSURE: 349000 0 0 0 0 0 0 0 0 0 PRESSAVG: 349000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349000 0 0 0 0 0 0 0 0 0 TIMING: 349000 CPU: 49563.6, 0.142218/step Wall: 49618.4, 0.142199/step, 5.96445 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 349000 232.5200 711.0232 299.8033 40.5549 -22733.2882 1506.8779 2.7059 0.0000 4408.2824 -15531.5204 317.7467 -15513.5336 -15513.1565 314.2153 PRESSURE: 349050 0 0 0 0 0 0 0 0 0 GPRESSURE: 349050 0 0 0 0 0 0 0 0 0 PRESSAVG: 349050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349050 0 0 0 0 0 0 0 0 0 ENERGY: 349050 240.8471 698.9868 299.5439 44.5660 -22815.3770 1628.7951 4.8883 0.0000 4366.9694 -15530.7803 314.7689 -15512.2621 -15513.1975 315.4842 PRESSURE: 349100 0 0 0 0 0 0 0 0 0 GPRESSURE: 349100 0 0 0 0 0 0 0 0 0 PRESSAVG: 349100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349100 0 0 0 0 0 0 0 0 0 ENERGY: 349100 231.1653 733.1515 303.4365 45.3542 -22728.4685 1520.5086 4.6573 0.0000 4357.8921 -15532.3031 314.1146 -15514.3611 -15513.2540 315.7211 PRESSURE: 349150 0 0 0 0 0 0 0 0 0 GPRESSURE: 349150 0 0 0 0 0 0 0 0 0 PRESSAVG: 349150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349150 0 0 0 0 0 0 0 0 0 ENERGY: 349150 244.6642 705.8599 302.9552 38.7336 -22743.3052 1630.5479 2.9009 0.0000 4288.1415 -15529.5019 309.0870 -15510.6223 -15513.3249 314.9108 PRESSURE: 349200 0 0 0 0 0 0 0 0 0 GPRESSURE: 349200 0 0 0 0 0 0 0 0 0 PRESSAVG: 349200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349200 0 0 0 0 0 0 0 0 0 ENERGY: 349200 254.4786 701.1349 298.6710 46.1041 -22765.9733 1661.4275 4.7977 0.0000 4269.7550 -15529.6045 307.7617 -15511.0764 -15512.8504 313.6899 PRESSURE: 349250 0 0 0 0 0 0 0 0 0 GPRESSURE: 349250 0 0 0 0 0 0 0 0 0 PRESSAVG: 349250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349250 0 0 0 0 0 0 0 0 0 ENERGY: 349250 232.3252 692.8082 297.2352 41.4527 -22809.2731 1637.6324 6.0428 0.0000 4370.7406 -15531.0359 315.0407 -15512.8836 -15513.1011 314.0872 PRESSURE: 349300 0 0 0 0 0 0 0 0 0 GPRESSURE: 349300 0 0 0 0 0 0 0 0 0 PRESSAVG: 349300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349300 0 0 0 0 0 0 0 0 0 ENERGY: 349300 228.5562 696.5695 299.9496 41.7764 -22653.9948 1518.2445 5.5093 0.0000 4332.1699 -15531.2195 312.2606 -15513.5901 -15512.7185 314.5429 PRESSURE: 349350 0 0 0 0 0 0 0 0 0 GPRESSURE: 349350 0 0 0 0 0 0 0 0 0 PRESSAVG: 349350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349350 0 0 0 0 0 0 0 0 0 ENERGY: 349350 241.1284 694.8390 312.0350 38.7122 -22713.7196 1522.0195 1.2688 0.0000 4372.5460 -15531.1708 315.1708 -15513.3290 -15513.1604 313.3189 PRESSURE: 349400 0 0 0 0 0 0 0 0 0 GPRESSURE: 349400 0 0 0 0 0 0 0 0 0 PRESSAVG: 349400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349400 0 0 0 0 0 0 0 0 0 ENERGY: 349400 247.5585 693.6971 305.1522 41.1624 -22658.7391 1497.0416 4.0249 0.0000 4338.7151 -15531.3872 312.7323 -15513.5708 -15513.3194 312.5913 PRESSURE: 349450 0 0 0 0 0 0 0 0 0 GPRESSURE: 349450 0 0 0 0 0 0 0 0 0 PRESSAVG: 349450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349450 0 0 0 0 0 0 0 0 0 ENERGY: 349450 242.8799 684.9914 296.2124 47.1963 -22765.1756 1551.4786 3.7414 0.0000 4408.0335 -15530.6421 317.7288 -15512.5691 -15513.5211 313.0434 PRESSURE: 349500 0 0 0 0 0 0 0 0 0 GPRESSURE: 349500 0 0 0 0 0 0 0 0 0 PRESSAVG: 349500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349500 0 0 0 0 0 0 0 0 0 TIMING: 349500 CPU: 49634.9, 0.142452/step Wall: 49689.6, 0.142431/step, 5.95442 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 349500 245.8373 702.3752 304.7169 38.3469 -22881.3308 1620.6380 5.3779 0.0000 4433.4148 -15530.6237 319.5582 -15512.2434 -15513.5845 316.5436 PRESSURE: 349550 0 0 0 0 0 0 0 0 0 GPRESSURE: 349550 0 0 0 0 0 0 0 0 0 PRESSAVG: 349550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349550 0 0 0 0 0 0 0 0 0 ENERGY: 349550 237.9357 677.7596 303.0234 44.7775 -22687.5075 1536.4859 2.5777 0.0000 4353.1035 -15531.8442 313.7694 -15513.8246 -15513.5023 314.7779 PRESSURE: 349600 0 0 0 0 0 0 0 0 0 GPRESSURE: 349600 0 0 0 0 0 0 0 0 0 PRESSAVG: 349600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349600 0 0 0 0 0 0 0 0 0 ENERGY: 349600 225.0603 723.0193 282.1998 41.4644 -22896.8987 1692.4372 8.1904 0.0000 4392.8969 -15531.6305 316.6377 -15513.3368 -15513.4096 312.9130 PRESSURE: 349650 0 0 0 0 0 0 0 0 0 GPRESSURE: 349650 0 0 0 0 0 0 0 0 0 PRESSAVG: 349650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349650 0 0 0 0 0 0 0 0 0 ENERGY: 349650 275.5715 680.3774 294.3769 33.9037 -22813.6990 1680.1506 4.2530 0.0000 4316.0401 -15529.0258 311.0979 -15510.0612 -15512.7859 314.6533 PRESSURE: 349700 0 0 0 0 0 0 0 0 0 GPRESSURE: 349700 0 0 0 0 0 0 0 0 0 PRESSAVG: 349700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349700 0 0 0 0 0 0 0 0 0 ENERGY: 349700 241.8264 660.8945 296.6006 32.7155 -22756.3771 1545.8183 4.3767 0.0000 4441.5622 -15532.5828 320.1455 -15514.8760 -15513.2411 313.6848 PRESSURE: 349750 0 0 0 0 0 0 0 0 0 GPRESSURE: 349750 0 0 0 0 0 0 0 0 0 PRESSAVG: 349750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349750 0 0 0 0 0 0 0 0 0 ENERGY: 349750 216.2962 676.3516 301.8357 44.0484 -22611.7014 1524.4752 4.4332 0.0000 4312.5530 -15531.7082 310.8466 -15513.8366 -15513.1081 311.6837 PRESSURE: 349800 0 0 0 0 0 0 0 0 0 GPRESSURE: 349800 0 0 0 0 0 0 0 0 0 PRESSAVG: 349800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349800 0 0 0 0 0 0 0 0 0 ENERGY: 349800 211.2098 727.1335 293.7091 38.9800 -22702.5126 1555.3424 1.9820 0.0000 4342.6144 -15531.5413 313.0134 -15513.5309 -15512.9384 311.4431 PRESSURE: 349850 0 0 0 0 0 0 0 0 0 GPRESSURE: 349850 0 0 0 0 0 0 0 0 0 PRESSAVG: 349850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349850 0 0 0 0 0 0 0 0 0 ENERGY: 349850 224.2002 714.8515 300.6863 46.0844 -22760.3602 1575.9608 5.3335 0.0000 4362.5832 -15530.6602 314.4527 -15512.1604 -15513.3789 314.4790 PRESSURE: 349900 0 0 0 0 0 0 0 0 0 GPRESSURE: 349900 0 0 0 0 0 0 0 0 0 PRESSAVG: 349900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349900 0 0 0 0 0 0 0 0 0 ENERGY: 349900 231.0980 697.5301 286.9374 42.4070 -22678.2795 1544.4791 5.3153 0.0000 4337.9186 -15532.5940 312.6749 -15514.7033 -15512.9514 314.4194 PRESSURE: 349950 0 0 0 0 0 0 0 0 0 GPRESSURE: 349950 0 0 0 0 0 0 0 0 0 PRESSAVG: 349950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349950 0 0 0 0 0 0 0 0 0 ENERGY: 349950 217.4367 705.6196 297.7113 37.6679 -22802.1766 1703.0528 4.4498 0.0000 4306.0540 -15530.1845 310.3781 -15511.4178 -15512.7255 311.7329 PRESSURE: 350000 0 0 0 0 0 0 0 0 0 GPRESSURE: 350000 0 0 0 0 0 0 0 0 0 PRESSAVG: 350000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350000 0 0 0 0 0 0 0 0 0 TIMING: 350000 CPU: 49706, 0.142168/step Wall: 49760.7, 0.142148/step, 5.92284 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 350000 239.7670 690.8350 291.5336 41.2022 -22778.4934 1588.0160 5.4969 0.0000 4389.9965 -15531.6462 316.4287 -15513.3823 -15512.8690 314.3915 PRESSURE: 350050 0 0 0 0 0 0 0 0 0 GPRESSURE: 350050 0 0 0 0 0 0 0 0 0 PRESSAVG: 350050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350050 0 0 0 0 0 0 0 0 0 ENERGY: 350050 216.5926 698.4246 278.0159 43.9197 -22747.6812 1637.6133 1.4516 0.0000 4339.8102 -15531.8532 312.8113 -15513.5511 -15513.3366 313.8404 PRESSURE: 350100 0 0 0 0 0 0 0 0 0 GPRESSURE: 350100 0 0 0 0 0 0 0 0 0 PRESSAVG: 350100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350100 0 0 0 0 0 0 0 0 0 ENERGY: 350100 217.4148 728.3035 291.3158 38.9603 -22680.7086 1449.0832 3.4291 0.0000 4421.0447 -15531.1573 318.6666 -15512.7205 -15513.3796 313.8116 PRESSURE: 350150 0 0 0 0 0 0 0 0 0 GPRESSURE: 350150 0 0 0 0 0 0 0 0 0 PRESSAVG: 350150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350150 0 0 0 0 0 0 0 0 0 ENERGY: 350150 216.5609 738.9338 287.3866 42.2632 -22811.1948 1538.1260 4.9210 0.0000 4450.9235 -15532.0796 320.8203 -15513.8651 -15513.2509 317.8151 PRESSURE: 350200 0 0 0 0 0 0 0 0 0 GPRESSURE: 350200 0 0 0 0 0 0 0 0 0 PRESSAVG: 350200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350200 0 0 0 0 0 0 0 0 0 ENERGY: 350200 249.6673 714.3199 295.5111 38.3611 -22802.0406 1650.1396 2.3193 0.0000 4321.9224 -15529.7999 311.5219 -15510.7704 -15512.6898 316.9497 PRESSURE: 350250 0 0 0 0 0 0 0 0 0 GPRESSURE: 350250 0 0 0 0 0 0 0 0 0 PRESSAVG: 350250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350250 0 0 0 0 0 0 0 0 0 ENERGY: 350250 230.9914 683.8857 300.1445 43.4795 -22776.0695 1639.6251 4.2707 0.0000 4341.7014 -15531.9712 312.9476 -15513.6537 -15513.1821 314.7107 PRESSURE: 350300 0 0 0 0 0 0 0 0 0 GPRESSURE: 350300 0 0 0 0 0 0 0 0 0 PRESSAVG: 350300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350300 0 0 0 0 0 0 0 0 0 ENERGY: 350300 234.1498 688.9501 311.2744 37.9733 -22726.1593 1521.6110 4.6212 0.0000 4395.5737 -15532.0058 316.8307 -15513.6768 -15513.3336 313.0150 PRESSURE: 350350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350350 0 0 0 0 0 0 0 0 0 PRESSAVG: 350350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350350 0 0 0 0 0 0 0 0 0 ENERGY: 350350 240.8046 692.8614 283.6389 34.0210 -22829.6065 1630.3292 3.4002 0.0000 4413.4150 -15531.1363 318.1167 -15512.3253 -15513.4681 315.3930 PRESSURE: 350400 0 0 0 0 0 0 0 0 0 GPRESSURE: 350400 0 0 0 0 0 0 0 0 0 PRESSAVG: 350400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350400 0 0 0 0 0 0 0 0 0 ENERGY: 350400 230.7180 712.2879 281.8469 37.1641 -22735.2798 1581.8994 5.1533 0.0000 4354.3565 -15531.8537 313.8598 -15513.4819 -15513.0643 317.3701 PRESSURE: 350450 0 0 0 0 0 0 0 0 0 GPRESSURE: 350450 0 0 0 0 0 0 0 0 0 PRESSAVG: 350450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350450 0 0 0 0 0 0 0 0 0 ENERGY: 350450 225.8529 685.6724 309.3714 45.8169 -22803.0411 1595.7940 5.1440 0.0000 4402.6832 -15532.7063 317.3431 -15514.3396 -15513.6132 315.3935 PRESSURE: 350500 0 0 0 0 0 0 0 0 0 GPRESSURE: 350500 0 0 0 0 0 0 0 0 0 PRESSAVG: 350500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350500 0 0 0 0 0 0 0 0 0 TIMING: 350500 CPU: 49777.1, 0.142278/step Wall: 49832.2, 0.14291/step, 5.93475 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 350500 247.6923 680.8653 292.0091 33.0402 -22873.3535 1702.4264 3.3860 0.0000 4381.4840 -15532.4503 315.8151 -15514.2155 -15513.1407 315.1298 PRESSURE: 350550 0 0 0 0 0 0 0 0 0 GPRESSURE: 350550 0 0 0 0 0 0 0 0 0 PRESSAVG: 350550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350550 0 0 0 0 0 0 0 0 0 ENERGY: 350550 219.4579 713.2782 297.8957 41.5999 -22854.8905 1634.8499 3.7336 0.0000 4410.5826 -15533.4927 317.9125 -15515.3553 -15513.6225 314.8899 PRESSURE: 350600 0 0 0 0 0 0 0 0 0 GPRESSURE: 350600 0 0 0 0 0 0 0 0 0 PRESSAVG: 350600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350600 0 0 0 0 0 0 0 0 0 ENERGY: 350600 244.5012 720.6341 291.7920 41.4592 -22769.8276 1573.0321 2.4906 0.0000 4365.4870 -15530.4314 314.6620 -15511.5129 -15512.8536 316.2107 PRESSURE: 350650 0 0 0 0 0 0 0 0 0 GPRESSURE: 350650 0 0 0 0 0 0 0 0 0 PRESSAVG: 350650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350650 0 0 0 0 0 0 0 0 0 ENERGY: 350650 250.3519 727.4584 284.4417 42.9694 -22742.2266 1512.5492 3.1271 0.0000 4390.3141 -15531.0147 316.4516 -15512.4953 -15513.1270 315.8127 PRESSURE: 350700 0 0 0 0 0 0 0 0 0 GPRESSURE: 350700 0 0 0 0 0 0 0 0 0 PRESSAVG: 350700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350700 0 0 0 0 0 0 0 0 0 ENERGY: 350700 245.8944 707.0160 283.1963 34.6490 -22814.7519 1662.9283 3.8610 0.0000 4346.3639 -15530.8430 313.2836 -15512.1196 -15513.5376 313.6977 PRESSURE: 350750 0 0 0 0 0 0 0 0 0 GPRESSURE: 350750 0 0 0 0 0 0 0 0 0 PRESSAVG: 350750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350750 0 0 0 0 0 0 0 0 0 ENERGY: 350750 232.0398 704.8252 301.6080 44.3565 -22713.3513 1546.5529 4.8125 0.0000 4348.0642 -15531.0922 313.4062 -15512.5436 -15512.9626 315.8252 PRESSURE: 350800 0 0 0 0 0 0 0 0 0 GPRESSURE: 350800 0 0 0 0 0 0 0 0 0 PRESSAVG: 350800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350800 0 0 0 0 0 0 0 0 0 ENERGY: 350800 217.3524 707.4029 311.1110 42.8171 -22928.1010 1730.3547 4.1156 0.0000 4383.0037 -15531.9437 315.9246 -15513.7232 -15513.4385 316.6690 PRESSURE: 350850 0 0 0 0 0 0 0 0 0 GPRESSURE: 350850 0 0 0 0 0 0 0 0 0 PRESSAVG: 350850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350850 0 0 0 0 0 0 0 0 0 ENERGY: 350850 223.5386 708.3508 314.2522 38.7465 -22818.3034 1583.5950 5.0468 0.0000 4412.0337 -15532.7397 318.0171 -15514.7389 -15513.5906 313.7026 PRESSURE: 350900 0 0 0 0 0 0 0 0 0 GPRESSURE: 350900 0 0 0 0 0 0 0 0 0 PRESSAVG: 350900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350900 0 0 0 0 0 0 0 0 0 ENERGY: 350900 245.6046 733.8937 306.7083 35.9894 -22798.0970 1642.2676 7.0881 0.0000 4296.4658 -15530.0794 309.6870 -15511.3046 -15513.3213 312.7361 PRESSURE: 350950 0 0 0 0 0 0 0 0 0 GPRESSURE: 350950 0 0 0 0 0 0 0 0 0 PRESSAVG: 350950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350950 0 0 0 0 0 0 0 0 0 ENERGY: 350950 229.1401 689.1516 317.4823 33.6281 -22791.9435 1633.4866 5.9358 0.0000 4351.1239 -15531.9950 313.6267 -15514.1151 -15513.1781 314.0554 PRESSURE: 351000 0 0 0 0 0 0 0 0 0 GPRESSURE: 351000 0 0 0 0 0 0 0 0 0 PRESSAVG: 351000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351000 0 0 0 0 0 0 0 0 0 TIMING: 351000 CPU: 49848.1, 0.141996/step Wall: 49903.2, 0.141976/step, 5.87621 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 351000 224.3532 682.2162 317.7224 41.0818 -22731.9473 1637.9298 3.8887 0.0000 4292.5190 -15532.2363 309.4025 -15514.4042 -15513.1455 312.2705 PRESSURE: 351050 0 0 0 0 0 0 0 0 0 GPRESSURE: 351050 0 0 0 0 0 0 0 0 0 PRESSAVG: 351050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351050 0 0 0 0 0 0 0 0 0 ENERGY: 351050 238.7069 686.0231 285.2485 52.8464 -22677.4796 1604.7293 8.6951 0.0000 4270.1566 -15531.0737 307.7907 -15512.7220 -15513.4100 309.8614 PRESSURE: 351100 0 0 0 0 0 0 0 0 0 GPRESSURE: 351100 0 0 0 0 0 0 0 0 0 PRESSAVG: 351100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351100 0 0 0 0 0 0 0 0 0 ENERGY: 351100 232.0507 690.2593 303.2793 34.8833 -22811.5929 1595.6655 3.7749 0.0000 4419.3341 -15532.3458 318.5433 -15514.2882 -15513.6338 314.7932 PRESSURE: 351150 0 0 0 0 0 0 0 0 0 GPRESSURE: 351150 0 0 0 0 0 0 0 0 0 PRESSAVG: 351150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351150 0 0 0 0 0 0 0 0 0 ENERGY: 351150 221.8876 705.4604 293.6867 40.2223 -22905.2427 1684.2428 5.5365 0.0000 4421.5322 -15532.6741 318.7017 -15514.6309 -15513.7095 315.5891 PRESSURE: 351200 0 0 0 0 0 0 0 0 0 GPRESSURE: 351200 0 0 0 0 0 0 0 0 0 PRESSAVG: 351200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351200 0 0 0 0 0 0 0 0 0 ENERGY: 351200 244.5241 697.2108 301.4819 38.7043 -22798.9770 1599.2452 5.5833 0.0000 4380.2204 -15532.0069 315.7240 -15513.6517 -15513.6935 315.8952 PRESSURE: 351250 0 0 0 0 0 0 0 0 0 GPRESSURE: 351250 0 0 0 0 0 0 0 0 0 PRESSAVG: 351250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351250 0 0 0 0 0 0 0 0 0 ENERGY: 351250 236.0865 706.8813 291.2966 43.4274 -22924.9199 1652.7628 4.9545 0.0000 4457.9625 -15531.5485 321.3276 -15513.1463 -15513.0145 317.1289 PRESSURE: 351300 0 0 0 0 0 0 0 0 0 GPRESSURE: 351300 0 0 0 0 0 0 0 0 0 PRESSAVG: 351300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351300 0 0 0 0 0 0 0 0 0 ENERGY: 351300 228.7924 694.5812 291.9710 48.7151 -22824.4389 1620.4338 3.8122 0.0000 4404.4381 -15531.6950 317.4696 -15513.4297 -15513.1328 316.8585 PRESSURE: 351350 0 0 0 0 0 0 0 0 0 GPRESSURE: 351350 0 0 0 0 0 0 0 0 0 PRESSAVG: 351350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351350 0 0 0 0 0 0 0 0 0 ENERGY: 351350 228.8296 748.0685 309.9796 40.4841 -22945.7073 1705.5675 4.9395 0.0000 4376.3234 -15531.5151 315.4431 -15513.0237 -15513.5885 313.0412 PRESSURE: 351400 0 0 0 0 0 0 0 0 0 GPRESSURE: 351400 0 0 0 0 0 0 0 0 0 PRESSAVG: 351400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351400 0 0 0 0 0 0 0 0 0 ENERGY: 351400 228.2871 717.3127 296.4580 46.1105 -22753.7287 1617.7753 7.5202 0.0000 4308.4298 -15531.8352 310.5494 -15513.6389 -15513.0378 314.7485 PRESSURE: 351450 0 0 0 0 0 0 0 0 0 GPRESSURE: 351450 0 0 0 0 0 0 0 0 0 PRESSAVG: 351450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351450 0 0 0 0 0 0 0 0 0 ENERGY: 351450 225.4781 699.7799 308.4735 40.9688 -22628.7638 1511.5172 9.9526 0.0000 4301.6153 -15530.9784 310.0582 -15512.5483 -15512.7448 315.1704 PRESSURE: 351500 0 0 0 0 0 0 0 0 0 GPRESSURE: 351500 0 0 0 0 0 0 0 0 0 PRESSAVG: 351500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351500 0 0 0 0 0 0 0 0 0 TIMING: 351500 CPU: 49918.9, 0.141628/step Wall: 49974, 0.141608/step, 5.84134 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 351500 230.7759 719.1430 301.8040 36.8859 -22890.4934 1675.3035 3.6856 0.0000 4391.2235 -15531.6720 316.5171 -15513.1479 -15513.5009 314.4196 PRESSURE: 351550 0 0 0 0 0 0 0 0 0 GPRESSURE: 351550 0 0 0 0 0 0 0 0 0 PRESSAVG: 351550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351550 0 0 0 0 0 0 0 0 0 ENERGY: 351550 228.9671 721.7242 311.0783 37.5181 -22766.8634 1583.9314 3.0649 0.0000 4349.0028 -15531.5765 313.4739 -15513.0958 -15512.9295 315.1326 PRESSURE: 351600 0 0 0 0 0 0 0 0 0 GPRESSURE: 351600 0 0 0 0 0 0 0 0 0 PRESSAVG: 351600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351600 0 0 0 0 0 0 0 0 0 ENERGY: 351600 248.5333 717.2801 307.7407 48.4869 -22718.1882 1543.9153 2.4236 0.0000 4319.1492 -15530.6591 311.3220 -15511.8112 -15513.1132 314.7363 PRESSURE: 351650 0 0 0 0 0 0 0 0 0 GPRESSURE: 351650 0 0 0 0 0 0 0 0 0 PRESSAVG: 351650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351650 0 0 0 0 0 0 0 0 0 ENERGY: 351650 245.2712 720.9051 285.3594 39.7576 -22689.9186 1513.7951 4.1532 0.0000 4348.6743 -15532.0028 313.4502 -15513.5449 -15513.1292 314.9334 PRESSURE: 351700 0 0 0 0 0 0 0 0 0 GPRESSURE: 351700 0 0 0 0 0 0 0 0 0 PRESSAVG: 351700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351700 0 0 0 0 0 0 0 0 0 ENERGY: 351700 209.3682 728.8528 302.4318 42.0761 -22989.9264 1721.3049 2.3592 0.0000 4451.0515 -15532.4820 320.8295 -15514.1052 -15513.6113 315.7313 PRESSURE: 351750 0 0 0 0 0 0 0 0 0 GPRESSURE: 351750 0 0 0 0 0 0 0 0 0 PRESSAVG: 351750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351750 0 0 0 0 0 0 0 0 0 ENERGY: 351750 247.7308 703.0465 297.6742 49.4810 -22802.6335 1591.2751 9.7548 0.0000 4372.0193 -15531.6518 315.1329 -15513.1372 -15513.2018 316.6266 PRESSURE: 351800 0 0 0 0 0 0 0 0 0 GPRESSURE: 351800 0 0 0 0 0 0 0 0 0 PRESSAVG: 351800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351800 0 0 0 0 0 0 0 0 0 ENERGY: 351800 243.3233 717.0316 302.2864 47.2856 -22678.9987 1484.0307 8.4230 0.0000 4345.4047 -15531.2135 313.2145 -15512.8646 -15512.6190 314.9529 PRESSURE: 351850 0 0 0 0 0 0 0 0 0 GPRESSURE: 351850 0 0 0 0 0 0 0 0 0 PRESSAVG: 351850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351850 0 0 0 0 0 0 0 0 0 ENERGY: 351850 253.1266 707.6123 293.7024 39.4385 -22815.6989 1587.3884 2.8939 0.0000 4400.2525 -15531.2843 317.1679 -15512.5885 -15513.0092 316.1779 PRESSURE: 351900 0 0 0 0 0 0 0 0 0 GPRESSURE: 351900 0 0 0 0 0 0 0 0 0 PRESSAVG: 351900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351900 0 0 0 0 0 0 0 0 0 ENERGY: 351900 254.8048 728.7226 300.3533 43.1605 -22907.9243 1642.1390 6.4093 0.0000 4400.5407 -15531.7940 317.1887 -15512.9889 -15513.1693 317.9896 PRESSURE: 351950 0 0 0 0 0 0 0 0 0 GPRESSURE: 351950 0 0 0 0 0 0 0 0 0 PRESSAVG: 351950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351950 0 0 0 0 0 0 0 0 0 ENERGY: 351950 233.3088 723.4687 280.7351 37.9279 -22842.5468 1630.5712 5.4825 0.0000 4399.4524 -15531.6003 317.1102 -15512.8406 -15513.1444 316.1033 PRESSURE: 352000 0 0 0 0 0 0 0 0 0 GPRESSURE: 352000 0 0 0 0 0 0 0 0 0 PRESSAVG: 352000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352000 0 0 0 0 0 0 0 0 0 TIMING: 352000 CPU: 49990.1, 0.142458/step Wall: 50045.2, 0.142442/step, 5.85596 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 352000 236.8951 718.0834 296.3803 43.0124 -22681.3655 1544.5992 5.4642 0.0000 4305.3891 -15531.5418 310.3302 -15512.9852 -15512.8832 313.3986 PRESSURE: 352050 0 0 0 0 0 0 0 0 0 GPRESSURE: 352050 0 0 0 0 0 0 0 0 0 PRESSAVG: 352050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352050 0 0 0 0 0 0 0 0 0 ENERGY: 352050 256.0867 721.3282 294.2259 38.9998 -22712.1722 1578.9035 3.6352 0.0000 4288.1016 -15530.8914 309.0841 -15512.0255 -15513.2442 312.7360 PRESSURE: 352100 0 0 0 0 0 0 0 0 0 GPRESSURE: 352100 0 0 0 0 0 0 0 0 0 PRESSAVG: 352100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352100 0 0 0 0 0 0 0 0 0 ENERGY: 352100 245.9677 732.4906 286.8947 35.2785 -22936.8986 1628.8260 2.2574 0.0000 4471.0556 -15534.1282 322.2714 -15515.9624 -15513.3375 316.2729 PRESSURE: 352150 0 0 0 0 0 0 0 0 0 GPRESSURE: 352150 0 0 0 0 0 0 0 0 0 PRESSAVG: 352150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352150 0 0 0 0 0 0 0 0 0 ENERGY: 352150 244.4269 715.9673 288.4734 44.1934 -22913.6378 1697.8580 4.2799 0.0000 4387.7495 -15530.6895 316.2667 -15511.6715 -15512.7819 319.7862 PRESSURE: 352200 0 0 0 0 0 0 0 0 0 GPRESSURE: 352200 0 0 0 0 0 0 0 0 0 PRESSAVG: 352200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352200 0 0 0 0 0 0 0 0 0 ENERGY: 352200 240.4041 690.5903 300.6730 39.1439 -22837.4844 1622.5539 3.9803 0.0000 4407.4884 -15532.6504 317.6895 -15514.2643 -15513.2213 318.5620 PRESSURE: 352250 0 0 0 0 0 0 0 0 0 GPRESSURE: 352250 0 0 0 0 0 0 0 0 0 PRESSAVG: 352250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352250 0 0 0 0 0 0 0 0 0 ENERGY: 352250 246.0853 708.6399 297.1397 31.0344 -22781.2389 1608.4527 1.2613 0.0000 4356.5428 -15532.0829 314.0173 -15513.7714 -15512.8782 318.5454 PRESSURE: 352300 0 0 0 0 0 0 0 0 0 GPRESSURE: 352300 0 0 0 0 0 0 0 0 0 PRESSAVG: 352300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352300 0 0 0 0 0 0 0 0 0 ENERGY: 352300 208.0096 694.8066 309.2061 48.8101 -22788.4646 1592.1107 1.0234 0.0000 4402.7257 -15531.7724 317.3462 -15513.0835 -15513.6541 316.7829 PRESSURE: 352350 0 0 0 0 0 0 0 0 0 GPRESSURE: 352350 0 0 0 0 0 0 0 0 0 PRESSAVG: 352350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352350 0 0 0 0 0 0 0 0 0 ENERGY: 352350 234.9896 715.7276 290.7814 46.0948 -22814.5948 1648.8187 4.5958 0.0000 4342.7271 -15530.8598 313.0215 -15511.9149 -15513.2248 315.2071 PRESSURE: 352400 0 0 0 0 0 0 0 0 0 GPRESSURE: 352400 0 0 0 0 0 0 0 0 0 PRESSAVG: 352400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352400 0 0 0 0 0 0 0 0 0 ENERGY: 352400 233.3607 713.7116 297.3675 40.1690 -22644.2594 1438.7488 7.0319 0.0000 4381.8378 -15532.0320 315.8406 -15513.9941 -15512.9912 313.5627 PRESSURE: 352450 0 0 0 0 0 0 0 0 0 GPRESSURE: 352450 0 0 0 0 0 0 0 0 0 PRESSAVG: 352450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352450 0 0 0 0 0 0 0 0 0 ENERGY: 352450 247.1995 704.0886 297.4601 37.5485 -22811.7747 1552.4606 6.7076 0.0000 4433.9128 -15532.3971 319.5941 -15514.2945 -15513.4135 313.3883 PRESSURE: 352500 0 0 0 0 0 0 0 0 0 GPRESSURE: 352500 0 0 0 0 0 0 0 0 0 PRESSAVG: 352500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352500 0 0 0 0 0 0 0 0 0 TIMING: 352500 CPU: 50061.3, 0.142402/step Wall: 50116.7, 0.143047/step, 5.86095 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 352500 227.3218 731.0750 317.5790 41.1262 -22886.9056 1642.6921 8.3531 0.0000 4385.8247 -15532.9338 316.1280 -15514.8011 -15513.3227 316.2724 PRESSURE: 352550 0 0 0 0 0 0 0 0 0 GPRESSURE: 352550 0 0 0 0 0 0 0 0 0 PRESSAVG: 352550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352550 0 0 0 0 0 0 0 0 0 ENERGY: 352550 238.0425 745.4929 295.1003 37.7648 -22765.8807 1567.2220 4.8932 0.0000 4347.1011 -15530.2638 313.3368 -15511.3437 -15513.0804 316.9908 PRESSURE: 352600 0 0 0 0 0 0 0 0 0 GPRESSURE: 352600 0 0 0 0 0 0 0 0 0 PRESSAVG: 352600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352600 0 0 0 0 0 0 0 0 0 ENERGY: 352600 231.2415 718.8925 290.3621 36.6307 -22820.7186 1617.1663 9.4196 0.0000 4385.6595 -15531.3462 316.1161 -15512.5025 -15513.2753 315.6067 PRESSURE: 352650 0 0 0 0 0 0 0 0 0 GPRESSURE: 352650 0 0 0 0 0 0 0 0 0 PRESSAVG: 352650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352650 0 0 0 0 0 0 0 0 0 ENERGY: 352650 239.8262 723.9821 312.2781 41.4751 -22883.1127 1664.3427 6.9858 0.0000 4363.0159 -15531.2068 314.4839 -15512.5070 -15512.9749 313.1893 PRESSURE: 352700 0 0 0 0 0 0 0 0 0 GPRESSURE: 352700 0 0 0 0 0 0 0 0 0 PRESSAVG: 352700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352700 0 0 0 0 0 0 0 0 0 ENERGY: 352700 216.4035 732.5574 288.2006 44.3273 -22747.5453 1586.3469 6.2372 0.0000 4341.5171 -15531.9554 312.9343 -15513.8647 -15513.0510 314.0388 PRESSURE: 352750 0 0 0 0 0 0 0 0 0 GPRESSURE: 352750 0 0 0 0 0 0 0 0 0 PRESSAVG: 352750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352750 0 0 0 0 0 0 0 0 0 ENERGY: 352750 239.1486 691.2318 290.7103 47.1077 -22848.6398 1633.9294 5.3052 0.0000 4409.4273 -15531.7795 317.8292 -15513.5336 -15513.3280 313.6605 PRESSURE: 352800 0 0 0 0 0 0 0 0 0 GPRESSURE: 352800 0 0 0 0 0 0 0 0 0 PRESSAVG: 352800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352800 0 0 0 0 0 0 0 0 0 ENERGY: 352800 252.8919 686.3078 318.8376 42.4552 -22789.6025 1580.4897 3.8692 0.0000 4374.5133 -15530.2377 315.3126 -15511.8193 -15512.4971 316.9897 PRESSURE: 352850 0 0 0 0 0 0 0 0 0 GPRESSURE: 352850 0 0 0 0 0 0 0 0 0 PRESSAVG: 352850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352850 0 0 0 0 0 0 0 0 0 ENERGY: 352850 231.3135 685.7193 312.5983 44.8368 -22708.7349 1577.1413 8.8176 0.0000 4316.8726 -15531.4354 311.1579 -15513.4967 -15513.0336 313.4016 PRESSURE: 352900 0 0 0 0 0 0 0 0 0 GPRESSURE: 352900 0 0 0 0 0 0 0 0 0 PRESSAVG: 352900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352900 0 0 0 0 0 0 0 0 0 ENERGY: 352900 234.5271 713.7401 297.3085 44.5744 -22743.8480 1580.8811 3.8756 0.0000 4337.7394 -15531.2018 312.6620 -15513.2280 -15513.1284 312.6396 PRESSURE: 352950 0 0 0 0 0 0 0 0 0 GPRESSURE: 352950 0 0 0 0 0 0 0 0 0 PRESSAVG: 352950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352950 0 0 0 0 0 0 0 0 0 ENERGY: 352950 233.7879 682.0206 283.1544 34.5486 -22778.5817 1637.5950 8.7696 0.0000 4367.7591 -15530.9465 314.8258 -15512.7030 -15513.2340 315.4227 PRESSURE: 353000 0 0 0 0 0 0 0 0 0 GPRESSURE: 353000 0 0 0 0 0 0 0 0 0 PRESSAVG: 353000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353000 0 0 0 0 0 0 0 0 0 TIMING: 353000 CPU: 50132.6, 0.142442/step Wall: 50187.9, 0.142435/step, 5.8161 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 353000 253.3091 705.0272 301.8401 42.1387 -22822.9526 1561.0657 6.0160 0.0000 4421.3474 -15532.2083 318.6884 -15514.0572 -15513.6162 316.4394 PRESSURE: 353050 0 0 0 0 0 0 0 0 0 GPRESSURE: 353050 0 0 0 0 0 0 0 0 0 PRESSAVG: 353050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353050 0 0 0 0 0 0 0 0 0 ENERGY: 353050 217.4296 702.8959 297.4300 48.2586 -22917.7426 1754.8769 7.6377 0.0000 4356.7486 -15532.4654 314.0322 -15514.4333 -15513.2995 316.6897 PRESSURE: 353100 0 0 0 0 0 0 0 0 0 GPRESSURE: 353100 0 0 0 0 0 0 0 0 0 PRESSAVG: 353100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353100 0 0 0 0 0 0 0 0 0 ENERGY: 353100 245.5509 707.8827 298.2469 39.2636 -22699.3747 1528.2036 0.8742 0.0000 4348.5057 -15530.8470 313.4380 -15512.4270 -15512.8171 316.0223 PRESSURE: 353150 0 0 0 0 0 0 0 0 0 GPRESSURE: 353150 0 0 0 0 0 0 0 0 0 PRESSAVG: 353150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353150 0 0 0 0 0 0 0 0 0 ENERGY: 353150 245.4516 695.2540 292.6506 44.2095 -22756.4482 1581.0559 5.2346 0.0000 4363.2620 -15529.3299 314.5017 -15510.1368 -15513.3925 314.6371 PRESSURE: 353200 0 0 0 0 0 0 0 0 0 GPRESSURE: 353200 0 0 0 0 0 0 0 0 0 PRESSAVG: 353200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353200 0 0 0 0 0 0 0 0 0 ENERGY: 353200 237.9545 681.1149 297.9888 36.8552 -22861.1516 1652.1634 5.2482 0.0000 4417.5953 -15532.2312 318.4180 -15514.0071 -15513.3046 316.9579 PRESSURE: 353250 0 0 0 0 0 0 0 0 0 GPRESSURE: 353250 0 0 0 0 0 0 0 0 0 PRESSAVG: 353250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353250 0 0 0 0 0 0 0 0 0 ENERGY: 353250 211.6344 670.0508 298.3105 34.8639 -22678.5959 1505.7886 1.3778 0.0000 4424.5369 -15532.0330 318.9183 -15514.0266 -15513.1664 318.5087 PRESSURE: 353300 0 0 0 0 0 0 0 0 0 GPRESSURE: 353300 0 0 0 0 0 0 0 0 0 PRESSAVG: 353300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353300 0 0 0 0 0 0 0 0 0 ENERGY: 353300 233.4131 673.1230 289.8179 52.2794 -22807.4346 1684.3510 3.7533 0.0000 4338.8849 -15531.8120 312.7446 -15513.6177 -15513.1799 316.0522 PRESSURE: 353350 0 0 0 0 0 0 0 0 0 GPRESSURE: 353350 0 0 0 0 0 0 0 0 0 PRESSAVG: 353350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353350 0 0 0 0 0 0 0 0 0 ENERGY: 353350 224.3602 686.6239 288.5578 42.9497 -22626.7940 1539.9950 1.3020 0.0000 4311.5726 -15531.4328 310.7759 -15513.2642 -15512.9258 314.1546 PRESSURE: 353400 0 0 0 0 0 0 0 0 0 GPRESSURE: 353400 0 0 0 0 0 0 0 0 0 PRESSAVG: 353400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353400 0 0 0 0 0 0 0 0 0 ENERGY: 353400 236.5419 712.5079 297.4997 36.0202 -22676.6457 1572.7003 2.9849 0.0000 4287.1915 -15531.1991 309.0185 -15512.8365 -15513.4506 311.8037 PRESSURE: 353450 0 0 0 0 0 0 0 0 0 GPRESSURE: 353450 0 0 0 0 0 0 0 0 0 PRESSAVG: 353450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353450 0 0 0 0 0 0 0 0 0 ENERGY: 353450 226.1092 668.6715 295.8904 43.4422 -22550.0862 1438.5532 6.7683 0.0000 4338.0135 -15532.6376 312.6818 -15514.9156 -15512.9360 310.2610 PRESSURE: 353500 0 0 0 0 0 0 0 0 0 GPRESSURE: 353500 0 0 0 0 0 0 0 0 0 PRESSAVG: 353500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353500 0 0 0 0 0 0 0 0 0 TIMING: 353500 CPU: 50204, 0.142922/step Wall: 50259.4, 0.142902/step, 5.81531 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 353500 232.7917 696.7866 295.3241 36.7715 -22775.9327 1647.5370 1.7128 0.0000 4333.4691 -15531.5401 312.3542 -15513.3469 -15513.4144 310.7568 PRESSURE: 353550 0 0 0 0 0 0 0 0 0 GPRESSURE: 353550 0 0 0 0 0 0 0 0 0 PRESSAVG: 353550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353550 0 0 0 0 0 0 0 0 0 ENERGY: 353550 248.9612 688.9839 290.5437 40.2984 -22744.6985 1617.0805 5.1318 0.0000 4323.0105 -15530.6884 311.6003 -15512.3430 -15512.5265 313.7365 PRESSURE: 353600 0 0 0 0 0 0 0 0 0 GPRESSURE: 353600 0 0 0 0 0 0 0 0 0 PRESSAVG: 353600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353600 0 0 0 0 0 0 0 0 0 ENERGY: 353600 215.1280 715.3527 305.7711 43.9307 -22684.3630 1518.3804 6.4899 0.0000 4347.5029 -15531.8074 313.3657 -15513.8239 -15513.4129 313.0146 PRESSURE: 353650 0 0 0 0 0 0 0 0 0 GPRESSURE: 353650 0 0 0 0 0 0 0 0 0 PRESSAVG: 353650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353650 0 0 0 0 0 0 0 0 0 ENERGY: 353650 222.6212 665.2411 296.1472 42.7683 -22676.4829 1571.0893 7.5987 0.0000 4340.3616 -15530.6555 312.8510 -15512.2218 -15513.2889 312.0431 PRESSURE: 353700 0 0 0 0 0 0 0 0 0 GPRESSURE: 353700 0 0 0 0 0 0 0 0 0 PRESSAVG: 353700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353700 0 0 0 0 0 0 0 0 0 ENERGY: 353700 240.6260 698.6655 293.7698 35.0436 -22739.3246 1510.5451 4.9734 0.0000 4423.6183 -15532.0829 318.8521 -15514.0576 -15513.0937 313.8162 PRESSURE: 353750 0 0 0 0 0 0 0 0 0 GPRESSURE: 353750 0 0 0 0 0 0 0 0 0 PRESSAVG: 353750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353750 0 0 0 0 0 0 0 0 0 ENERGY: 353750 230.3056 725.9776 290.0905 45.4888 -22875.8442 1676.1420 1.1046 0.0000 4375.4944 -15531.2407 315.3834 -15512.9074 -15512.9113 314.6915 PRESSURE: 353800 0 0 0 0 0 0 0 0 0 GPRESSURE: 353800 0 0 0 0 0 0 0 0 0 PRESSAVG: 353800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353800 0 0 0 0 0 0 0 0 0 ENERGY: 353800 229.8702 674.7386 294.4884 43.8772 -22780.9278 1586.8031 3.5241 0.0000 4415.8100 -15531.8161 318.2893 -15513.7373 -15513.2363 318.0847 PRESSURE: 353850 0 0 0 0 0 0 0 0 0 GPRESSURE: 353850 0 0 0 0 0 0 0 0 0 PRESSAVG: 353850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353850 0 0 0 0 0 0 0 0 0 ENERGY: 353850 219.0122 690.9570 282.5317 40.3686 -22677.2679 1522.7778 3.7892 0.0000 4385.4401 -15532.3913 316.1002 -15514.5189 -15513.1941 316.0503 PRESSURE: 353900 0 0 0 0 0 0 0 0 0 GPRESSURE: 353900 0 0 0 0 0 0 0 0 0 PRESSAVG: 353900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353900 0 0 0 0 0 0 0 0 0 ENERGY: 353900 223.3391 688.5310 300.8375 48.7338 -22611.2615 1547.1535 4.7995 0.0000 4266.6054 -15531.2618 307.5347 -15513.3916 -15512.6999 312.6858 PRESSURE: 353950 0 0 0 0 0 0 0 0 0 GPRESSURE: 353950 0 0 0 0 0 0 0 0 0 PRESSAVG: 353950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353950 0 0 0 0 0 0 0 0 0 ENERGY: 353950 233.0458 685.3409 295.4606 41.7647 -22689.1940 1539.8814 2.0935 0.0000 4360.5088 -15531.0982 314.3032 -15512.9786 -15513.2033 312.3941 PRESSURE: 354000 0 0 0 0 0 0 0 0 0 GPRESSURE: 354000 0 0 0 0 0 0 0 0 0 PRESSAVG: 354000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354000 0 0 0 0 0 0 0 0 0 TIMING: 354000 CPU: 50275.3, 0.14248/step Wall: 50330.6, 0.142459/step, 5.77751 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 354000 229.5125 700.7500 297.8017 40.0145 -22620.4257 1458.4954 2.2060 0.0000 4358.9676 -15532.6779 314.1921 -15515.1997 -15513.3607 314.0078 PRESSURE: 354050 0 0 0 0 0 0 0 0 0 GPRESSURE: 354050 0 0 0 0 0 0 0 0 0 PRESSAVG: 354050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354050 0 0 0 0 0 0 0 0 0 ENERGY: 354050 220.3379 674.7946 293.9636 52.2889 -22661.8478 1452.1576 2.5542 0.0000 4431.1550 -15534.5961 319.3953 -15517.4681 -15513.8447 313.2226 PRESSURE: 354100 0 0 0 0 0 0 0 0 0 GPRESSURE: 354100 0 0 0 0 0 0 0 0 0 PRESSAVG: 354100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354100 0 0 0 0 0 0 0 0 0 ENERGY: 354100 236.8739 694.6776 300.2771 44.8378 -22894.8436 1648.6408 3.0437 0.0000 4434.8295 -15531.6632 319.6602 -15513.3206 -15513.6734 314.9140 PRESSURE: 354150 0 0 0 0 0 0 0 0 0 GPRESSURE: 354150 0 0 0 0 0 0 0 0 0 PRESSAVG: 354150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354150 0 0 0 0 0 0 0 0 0 ENERGY: 354150 242.1204 677.4058 302.0215 40.8393 -22737.6408 1620.3306 5.4624 0.0000 4316.5706 -15532.8902 311.1362 -15515.2890 -15513.1450 315.4560 PRESSURE: 354200 0 0 0 0 0 0 0 0 0 GPRESSURE: 354200 0 0 0 0 0 0 0 0 0 PRESSAVG: 354200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354200 0 0 0 0 0 0 0 0 0 ENERGY: 354200 215.8052 701.3010 296.3439 43.5964 -22750.9171 1579.1897 4.8843 0.0000 4377.7340 -15532.0625 315.5448 -15513.7349 -15513.5887 313.4199 PRESSURE: 354250 0 0 0 0 0 0 0 0 0 GPRESSURE: 354250 0 0 0 0 0 0 0 0 0 PRESSAVG: 354250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354250 0 0 0 0 0 0 0 0 0 ENERGY: 354250 234.9184 678.0145 291.3274 48.8171 -22683.6148 1573.3102 4.4468 0.0000 4321.9276 -15530.8527 311.5223 -15512.3567 -15513.4197 312.8800 PRESSURE: 354300 0 0 0 0 0 0 0 0 0 GPRESSURE: 354300 0 0 0 0 0 0 0 0 0 PRESSAVG: 354300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354300 0 0 0 0 0 0 0 0 0 ENERGY: 354300 213.8352 684.3059 299.1858 41.2146 -22803.0681 1588.6987 2.1789 0.0000 4440.3683 -15533.2805 320.0594 -15515.5676 -15513.3061 317.0212 PRESSURE: 354350 0 0 0 0 0 0 0 0 0 GPRESSURE: 354350 0 0 0 0 0 0 0 0 0 PRESSAVG: 354350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354350 0 0 0 0 0 0 0 0 0 ENERGY: 354350 212.9852 739.8754 286.2913 39.2388 -22816.0437 1637.0108 3.1389 0.0000 4364.6410 -15532.8621 314.6011 -15514.9947 -15513.3808 315.8574 PRESSURE: 354400 0 0 0 0 0 0 0 0 0 GPRESSURE: 354400 0 0 0 0 0 0 0 0 0 PRESSAVG: 354400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354400 0 0 0 0 0 0 0 0 0 ENERGY: 354400 240.2541 703.6953 304.2496 37.4402 -22729.0114 1558.6439 3.4395 0.0000 4348.8034 -15532.4854 313.4595 -15514.2957 -15513.8919 312.1054 PRESSURE: 354450 0 0 0 0 0 0 0 0 0 GPRESSURE: 354450 0 0 0 0 0 0 0 0 0 PRESSAVG: 354450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354450 0 0 0 0 0 0 0 0 0 ENERGY: 354450 249.7165 707.6630 298.8006 34.4984 -22763.1782 1596.4659 3.3691 0.0000 4341.6491 -15531.0156 312.9438 -15512.4521 -15513.1754 314.1799 PRESSURE: 354500 0 0 0 0 0 0 0 0 0 GPRESSURE: 354500 0 0 0 0 0 0 0 0 0 PRESSAVG: 354500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354500 0 0 0 0 0 0 0 0 0 TIMING: 354500 CPU: 50346.5, 0.142568/step Wall: 50402.2, 0.143208/step, 5.788 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 354500 245.2132 708.4520 310.2269 43.5168 -22775.8788 1595.4543 5.8058 0.0000 4335.6885 -15531.5213 312.5142 -15513.4829 -15512.6796 315.1790 PRESSURE: 354550 0 0 0 0 0 0 0 0 0 GPRESSURE: 354550 0 0 0 0 0 0 0 0 0 PRESSAVG: 354550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354550 0 0 0 0 0 0 0 0 0 ENERGY: 354550 238.6657 729.3855 286.6130 41.2015 -22844.4515 1717.2452 3.6779 0.0000 4297.7458 -15529.9169 309.7793 -15511.1142 -15513.4506 312.6167 PRESSURE: 354600 0 0 0 0 0 0 0 0 0 GPRESSURE: 354600 0 0 0 0 0 0 0 0 0 PRESSAVG: 354600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354600 0 0 0 0 0 0 0 0 0 ENERGY: 354600 244.0673 740.0934 286.1619 37.6493 -22883.9449 1667.9607 4.7006 0.0000 4372.2700 -15531.0418 315.1509 -15512.2112 -15513.7899 315.7264 PRESSURE: 354650 0 0 0 0 0 0 0 0 0 GPRESSURE: 354650 0 0 0 0 0 0 0 0 0 PRESSAVG: 354650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354650 0 0 0 0 0 0 0 0 0 ENERGY: 354650 253.3497 725.3671 286.5686 43.9132 -22775.5653 1581.9075 9.8717 0.0000 4343.4413 -15531.1462 313.0730 -15512.6351 -15513.0101 314.0818 PRESSURE: 354700 0 0 0 0 0 0 0 0 0 GPRESSURE: 354700 0 0 0 0 0 0 0 0 0 PRESSAVG: 354700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354700 0 0 0 0 0 0 0 0 0 ENERGY: 354700 244.7818 698.3926 298.4756 39.5106 -22774.3981 1633.9513 5.5851 0.0000 4321.8405 -15531.8605 311.5160 -15513.6127 -15513.0887 313.6098 PRESSURE: 354750 0 0 0 0 0 0 0 0 0 GPRESSURE: 354750 0 0 0 0 0 0 0 0 0 PRESSAVG: 354750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354750 0 0 0 0 0 0 0 0 0 ENERGY: 354750 221.9787 724.7209 282.8085 37.9436 -22727.3944 1601.6718 4.9994 0.0000 4321.9928 -15531.2787 311.5270 -15512.7015 -15513.2151 312.2750 PRESSURE: 354800 0 0 0 0 0 0 0 0 0 GPRESSURE: 354800 0 0 0 0 0 0 0 0 0 PRESSAVG: 354800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354800 0 0 0 0 0 0 0 0 0 ENERGY: 354800 231.5209 676.2425 306.0450 45.8634 -22818.2360 1599.2971 3.9819 0.0000 4422.4593 -15532.8259 318.7686 -15515.1580 -15513.3876 313.6411 PRESSURE: 354850 0 0 0 0 0 0 0 0 0 GPRESSURE: 354850 0 0 0 0 0 0 0 0 0 PRESSAVG: 354850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354850 0 0 0 0 0 0 0 0 0 ENERGY: 354850 224.8258 711.0793 299.5873 43.8024 -22621.8116 1515.3454 7.5715 0.0000 4287.8431 -15531.7569 309.0655 -15513.5459 -15513.5711 314.0783 PRESSURE: 354900 0 0 0 0 0 0 0 0 0 GPRESSURE: 354900 0 0 0 0 0 0 0 0 0 PRESSAVG: 354900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354900 0 0 0 0 0 0 0 0 0 ENERGY: 354900 248.0178 682.5865 283.0881 41.8809 -22813.5530 1611.9939 3.4340 0.0000 4410.0047 -15532.5472 317.8708 -15514.4661 -15513.4419 312.5079 PRESSURE: 354950 0 0 0 0 0 0 0 0 0 GPRESSURE: 354950 0 0 0 0 0 0 0 0 0 PRESSAVG: 354950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354950 0 0 0 0 0 0 0 0 0 ENERGY: 354950 249.0846 673.5267 282.5580 36.3924 -22659.6789 1536.0962 6.4880 0.0000 4343.7620 -15531.7711 313.0961 -15513.6623 -15513.1604 315.2657 PRESSURE: 355000 0 0 0 0 0 0 0 0 0 GPRESSURE: 355000 0 0 0 0 0 0 0 0 0 PRESSAVG: 355000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355000 0 0 0 0 0 0 0 0 0 TIMING: 355000 CPU: 50417.1, 0.141159/step Wall: 50472.8, 0.141137/step, 5.6847 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 355000 223.0530 683.6137 281.9609 35.8824 -22786.4925 1631.1825 5.2937 0.0000 4392.3197 -15533.1866 316.5961 -15515.4906 -15513.6057 313.2064 PRESSURE: 355050 0 0 0 0 0 0 0 0 0 GPRESSURE: 355050 0 0 0 0 0 0 0 0 0 PRESSAVG: 355050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355050 0 0 0 0 0 0 0 0 0 ENERGY: 355050 224.7753 698.1262 282.7123 42.9019 -22688.5949 1545.2785 5.4084 0.0000 4357.9651 -15531.4272 314.1199 -15513.1677 -15513.3377 312.8076 PRESSURE: 355100 0 0 0 0 0 0 0 0 0 GPRESSURE: 355100 0 0 0 0 0 0 0 0 0 PRESSAVG: 355100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355100 0 0 0 0 0 0 0 0 0 ENERGY: 355100 216.6547 705.5117 286.8753 37.9083 -22687.5025 1555.2987 3.9444 0.0000 4349.9604 -15531.3491 313.5429 -15513.0077 -15513.8318 313.9421 PRESSURE: 355150 0 0 0 0 0 0 0 0 0 GPRESSURE: 355150 0 0 0 0 0 0 0 0 0 PRESSAVG: 355150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355150 0 0 0 0 0 0 0 0 0 ENERGY: 355150 233.6926 695.2456 292.0207 44.6019 -22729.3973 1529.6570 4.9920 0.0000 4395.9673 -15533.2202 316.8590 -15515.6589 -15513.4163 311.8196 PRESSURE: 355200 0 0 0 0 0 0 0 0 0 GPRESSURE: 355200 0 0 0 0 0 0 0 0 0 PRESSAVG: 355200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355200 0 0 0 0 0 0 0 0 0 ENERGY: 355200 255.1909 728.6241 278.4472 32.4896 -22813.1142 1614.4781 1.2667 0.0000 4371.5870 -15531.0307 315.1017 -15512.8612 -15513.3430 316.4726 PRESSURE: 355250 0 0 0 0 0 0 0 0 0 GPRESSURE: 355250 0 0 0 0 0 0 0 0 0 PRESSAVG: 355250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355250 0 0 0 0 0 0 0 0 0 ENERGY: 355250 230.5156 705.3625 302.9606 46.2085 -22670.3724 1515.8915 3.7303 0.0000 4334.6189 -15531.0845 312.4371 -15512.9820 -15513.6772 317.5688 PRESSURE: 355300 0 0 0 0 0 0 0 0 0 GPRESSURE: 355300 0 0 0 0 0 0 0 0 0 PRESSAVG: 355300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355300 0 0 0 0 0 0 0 0 0 ENERGY: 355300 231.7801 699.6818 301.9312 41.2415 -22702.6339 1536.3939 3.2991 0.0000 4358.2205 -15530.0858 314.1383 -15511.8100 -15512.8342 313.3059 PRESSURE: 355350 0 0 0 0 0 0 0 0 0 GPRESSURE: 355350 0 0 0 0 0 0 0 0 0 PRESSAVG: 355350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355350 0 0 0 0 0 0 0 0 0 ENERGY: 355350 228.2869 687.0389 298.6741 32.2228 -22796.9797 1655.6143 4.5827 0.0000 4359.4692 -15531.0909 314.2283 -15512.7313 -15513.6529 314.3659 PRESSURE: 355400 0 0 0 0 0 0 0 0 0 GPRESSURE: 355400 0 0 0 0 0 0 0 0 0 PRESSAVG: 355400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355400 0 0 0 0 0 0 0 0 0 ENERGY: 355400 230.1324 690.7661 292.7091 40.1393 -22818.1830 1576.9272 2.2618 0.0000 4453.4674 -15531.7797 321.0036 -15513.8985 -15513.6565 314.5183 PRESSURE: 355450 0 0 0 0 0 0 0 0 0 GPRESSURE: 355450 0 0 0 0 0 0 0 0 0 PRESSAVG: 355450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355450 0 0 0 0 0 0 0 0 0 ENERGY: 355450 242.9604 707.8229 293.8876 50.1731 -22769.5014 1579.0881 0.8372 0.0000 4363.3388 -15531.3933 314.5072 -15513.3823 -15513.4023 317.5774 PRESSURE: 355500 0 0 0 0 0 0 0 0 0 GPRESSURE: 355500 0 0 0 0 0 0 0 0 0 PRESSAVG: 355500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355500 0 0 0 0 0 0 0 0 0 TIMING: 355500 CPU: 50487.8, 0.141385/step Wall: 50543.5, 0.141365/step, 5.67425 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 355500 237.3484 716.5927 296.6561 46.2245 -22777.8901 1588.3706 3.2356 0.0000 4357.7556 -15531.7066 314.1048 -15513.5971 -15514.0637 314.2636 PRESSURE: 355550 0 0 0 0 0 0 0 0 0 GPRESSURE: 355550 0 0 0 0 0 0 0 0 0 PRESSAVG: 355550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355550 0 0 0 0 0 0 0 0 0 ENERGY: 355550 232.2441 718.4141 311.5270 37.9933 -22799.1407 1586.6467 2.3815 0.0000 4378.1300 -15531.8040 315.5733 -15514.2082 -15513.1304 315.0151 PRESSURE: 355600 0 0 0 0 0 0 0 0 0 GPRESSURE: 355600 0 0 0 0 0 0 0 0 0 PRESSAVG: 355600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355600 0 0 0 0 0 0 0 0 0 ENERGY: 355600 237.6522 726.7037 275.9788 39.7423 -22884.4840 1673.5718 4.9377 0.0000 4393.5164 -15532.3812 316.6824 -15514.7396 -15513.9697 314.5337 PRESSURE: 355650 0 0 0 0 0 0 0 0 0 GPRESSURE: 355650 0 0 0 0 0 0 0 0 0 PRESSAVG: 355650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355650 0 0 0 0 0 0 0 0 0 ENERGY: 355650 243.8954 723.1732 289.0257 43.0154 -22771.7570 1604.8950 5.8862 0.0000 4330.8777 -15530.9884 312.1674 -15513.0512 -15513.2410 314.2804 PRESSURE: 355700 0 0 0 0 0 0 0 0 0 GPRESSURE: 355700 0 0 0 0 0 0 0 0 0 PRESSAVG: 355700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355700 0 0 0 0 0 0 0 0 0 ENERGY: 355700 225.0616 690.8680 293.4369 39.0463 -22805.1207 1625.8140 5.8668 0.0000 4393.1869 -15531.8401 316.6586 -15513.9372 -15513.9383 314.5284 PRESSURE: 355750 0 0 0 0 0 0 0 0 0 GPRESSURE: 355750 0 0 0 0 0 0 0 0 0 PRESSAVG: 355750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355750 0 0 0 0 0 0 0 0 0 ENERGY: 355750 229.3545 725.5403 290.7707 40.6987 -22864.2630 1655.0466 3.4316 0.0000 4389.6173 -15529.8033 316.4013 -15511.3176 -15513.4672 315.6574 PRESSURE: 355800 0 0 0 0 0 0 0 0 0 GPRESSURE: 355800 0 0 0 0 0 0 0 0 0 PRESSAVG: 355800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355800 0 0 0 0 0 0 0 0 0 ENERGY: 355800 230.3365 710.2894 298.2065 40.8167 -22776.9162 1612.3283 4.3757 0.0000 4350.1165 -15530.4465 313.5541 -15512.2837 -15513.1975 316.7268 PRESSURE: 355850 0 0 0 0 0 0 0 0 0 GPRESSURE: 355850 0 0 0 0 0 0 0 0 0 PRESSAVG: 355850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355850 0 0 0 0 0 0 0 0 0 ENERGY: 355850 225.0380 722.6239 297.6370 37.2546 -22739.1508 1571.8575 8.3956 0.0000 4345.1166 -15531.2276 313.1937 -15513.3200 -15513.6060 314.5398 PRESSURE: 355900 0 0 0 0 0 0 0 0 0 GPRESSURE: 355900 0 0 0 0 0 0 0 0 0 PRESSAVG: 355900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355900 0 0 0 0 0 0 0 0 0 ENERGY: 355900 231.9701 686.5342 299.3969 42.1934 -22765.7126 1630.9446 5.8001 0.0000 4337.8286 -15531.0447 312.6684 -15513.2569 -15513.4076 314.2835 PRESSURE: 355950 0 0 0 0 0 0 0 0 0 GPRESSURE: 355950 0 0 0 0 0 0 0 0 0 PRESSAVG: 355950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355950 0 0 0 0 0 0 0 0 0 ENERGY: 355950 227.3683 716.2773 279.6852 35.7019 -22829.1028 1643.2062 2.1196 0.0000 4392.6798 -15532.0644 316.6221 -15514.4413 -15513.5314 314.2537 PRESSURE: 356000 0 0 0 0 0 0 0 0 0 GPRESSURE: 356000 0 0 0 0 0 0 0 0 0 PRESSAVG: 356000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356000 0 0 0 0 0 0 0 0 0 TIMING: 356000 CPU: 50558.8, 0.142068/step Wall: 50614.5, 0.142047/step, 5.68189 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 356000 239.5443 704.5460 300.7966 43.2364 -22860.5198 1647.1673 1.3997 0.0000 4392.4605 -15531.3690 316.6063 -15513.2511 -15514.1012 314.3277 PRESSURE: 356050 0 0 0 0 0 0 0 0 0 GPRESSURE: 356050 0 0 0 0 0 0 0 0 0 PRESSAVG: 356050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356050 0 0 0 0 0 0 0 0 0 ENERGY: 356050 226.8974 683.2192 293.0233 42.9613 -22764.8062 1610.0326 4.3182 0.0000 4373.5606 -15530.7937 315.2440 -15512.7117 -15513.4439 313.9039 PRESSURE: 356100 0 0 0 0 0 0 0 0 0 GPRESSURE: 356100 0 0 0 0 0 0 0 0 0 PRESSAVG: 356100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356100 0 0 0 0 0 0 0 0 0 ENERGY: 356100 217.6613 674.0683 309.3744 37.1422 -22710.3050 1568.7702 4.2933 0.0000 4365.6341 -15533.3614 314.6726 -15516.0858 -15513.5616 313.7200 PRESSURE: 356150 0 0 0 0 0 0 0 0 0 GPRESSURE: 356150 0 0 0 0 0 0 0 0 0 PRESSAVG: 356150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356150 0 0 0 0 0 0 0 0 0 ENERGY: 356150 251.7902 705.6101 309.2007 41.4359 -22792.2126 1587.8988 5.8774 0.0000 4359.4059 -15530.9935 314.2237 -15512.8216 -15513.7917 313.7839 PRESSURE: 356200 0 0 0 0 0 0 0 0 0 GPRESSURE: 356200 0 0 0 0 0 0 0 0 0 PRESSAVG: 356200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356200 0 0 0 0 0 0 0 0 0 ENERGY: 356200 232.2536 704.6807 302.3550 40.0936 -22684.8954 1588.2059 4.5651 0.0000 4281.3545 -15531.3869 308.5978 -15513.1865 -15513.4781 312.0595 PRESSURE: 356250 0 0 0 0 0 0 0 0 0 GPRESSURE: 356250 0 0 0 0 0 0 0 0 0 PRESSAVG: 356250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356250 0 0 0 0 0 0 0 0 0 ENERGY: 356250 225.4339 711.3707 303.8530 36.6895 -22862.7686 1700.9740 5.1614 0.0000 4346.5091 -15532.7770 313.2941 -15514.9713 -15513.6853 312.1989 PRESSURE: 356300 0 0 0 0 0 0 0 0 0 GPRESSURE: 356300 0 0 0 0 0 0 0 0 0 PRESSAVG: 356300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356300 0 0 0 0 0 0 0 0 0 ENERGY: 356300 236.0719 678.7562 290.4659 44.7754 -22657.3977 1600.1840 5.7473 0.0000 4270.7795 -15530.6175 307.8356 -15512.2081 -15513.1348 312.2198 PRESSURE: 356350 0 0 0 0 0 0 0 0 0 GPRESSURE: 356350 0 0 0 0 0 0 0 0 0 PRESSAVG: 356350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356350 0 0 0 0 0 0 0 0 0 ENERGY: 356350 262.1035 716.1062 308.2742 40.0337 -22833.6255 1660.1551 4.8659 0.0000 4312.1835 -15529.9034 310.8199 -15510.9699 -15513.4905 314.2480 PRESSURE: 356400 0 0 0 0 0 0 0 0 0 GPRESSURE: 356400 0 0 0 0 0 0 0 0 0 PRESSAVG: 356400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356400 0 0 0 0 0 0 0 0 0 ENERGY: 356400 248.7242 686.2128 290.8570 40.1295 -22754.9363 1553.4733 4.4356 0.0000 4398.2393 -15532.8646 317.0228 -15515.1412 -15513.3452 313.2834 PRESSURE: 356450 0 0 0 0 0 0 0 0 0 GPRESSURE: 356450 0 0 0 0 0 0 0 0 0 PRESSAVG: 356450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356450 0 0 0 0 0 0 0 0 0 ENERGY: 356450 240.5502 695.3741 291.0469 41.6647 -22636.8985 1545.8190 3.5762 0.0000 4287.4147 -15531.4526 309.0346 -15513.3785 -15513.0077 312.9685 PRESSURE: 356500 0 0 0 0 0 0 0 0 0 GPRESSURE: 356500 0 0 0 0 0 0 0 0 0 PRESSAVG: 356500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356500 0 0 0 0 0 0 0 0 0 TIMING: 356500 CPU: 50629.7, 0.141676/step Wall: 50685.6, 0.142319/step, 5.67298 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 356500 238.5266 722.5057 286.6949 38.6492 -22888.6945 1662.4292 4.8203 0.0000 4403.8675 -15531.2010 317.4285 -15512.9644 -15513.8218 315.6169 PRESSURE: 356550 0 0 0 0 0 0 0 0 0 GPRESSURE: 356550 0 0 0 0 0 0 0 0 0 PRESSAVG: 356550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356550 0 0 0 0 0 0 0 0 0 ENERGY: 356550 226.3425 676.7558 298.8969 44.8330 -22897.7675 1724.0350 4.2843 0.0000 4390.3702 -15532.2499 316.4556 -15514.2724 -15513.5756 315.7453 PRESSURE: 356600 0 0 0 0 0 0 0 0 0 GPRESSURE: 356600 0 0 0 0 0 0 0 0 0 PRESSAVG: 356600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356600 0 0 0 0 0 0 0 0 0 ENERGY: 356600 222.3813 733.0313 299.1482 60.2712 -22991.7268 1773.6295 3.7252 0.0000 4368.9505 -15530.5896 314.9117 -15512.1540 -15513.4453 314.6703 PRESSURE: 356650 0 0 0 0 0 0 0 0 0 GPRESSURE: 356650 0 0 0 0 0 0 0 0 0 PRESSAVG: 356650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356650 0 0 0 0 0 0 0 0 0 ENERGY: 356650 237.0212 687.8910 290.2226 45.0791 -22843.2537 1665.3362 1.6159 0.0000 4384.6722 -15531.4154 316.0449 -15513.1945 -15513.7785 315.2435 PRESSURE: 356700 0 0 0 0 0 0 0 0 0 GPRESSURE: 356700 0 0 0 0 0 0 0 0 0 PRESSAVG: 356700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356700 0 0 0 0 0 0 0 0 0 ENERGY: 356700 226.6587 707.7420 297.0566 40.3882 -22815.5493 1694.9890 3.8119 0.0000 4314.1640 -15530.7389 310.9627 -15512.4244 -15513.1935 315.5875 PRESSURE: 356750 0 0 0 0 0 0 0 0 0 GPRESSURE: 356750 0 0 0 0 0 0 0 0 0 PRESSAVG: 356750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356750 0 0 0 0 0 0 0 0 0 ENERGY: 356750 215.3264 691.5190 293.8715 44.5460 -22796.8129 1595.1663 2.9491 0.0000 4421.9171 -15531.5176 318.7295 -15513.6174 -15513.1680 316.8339 PRESSURE: 356800 0 0 0 0 0 0 0 0 0 GPRESSURE: 356800 0 0 0 0 0 0 0 0 0 PRESSAVG: 356800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356800 0 0 0 0 0 0 0 0 0 ENERGY: 356800 229.3530 673.5508 303.7806 45.8437 -22846.4659 1632.3232 1.2945 0.0000 4428.9017 -15531.4184 319.2329 -15513.3283 -15513.6474 317.0088 PRESSURE: 356850 0 0 0 0 0 0 0 0 0 GPRESSURE: 356850 0 0 0 0 0 0 0 0 0 PRESSAVG: 356850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356850 0 0 0 0 0 0 0 0 0 ENERGY: 356850 234.7901 717.4016 296.3477 34.1695 -22700.6719 1550.5325 3.8063 0.0000 4332.3813 -15531.2428 312.2758 -15513.1185 -15513.5617 314.3164 PRESSURE: 356900 0 0 0 0 0 0 0 0 0 GPRESSURE: 356900 0 0 0 0 0 0 0 0 0 PRESSAVG: 356900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356900 0 0 0 0 0 0 0 0 0 ENERGY: 356900 208.9499 718.5850 296.4357 42.8217 -22829.4306 1661.1944 1.6748 0.0000 4367.8619 -15531.9072 314.8332 -15514.0618 -15513.3742 313.7497 PRESSURE: 356950 0 0 0 0 0 0 0 0 0 GPRESSURE: 356950 0 0 0 0 0 0 0 0 0 PRESSAVG: 356950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356950 0 0 0 0 0 0 0 0 0 ENERGY: 356950 217.3340 732.0272 302.8589 32.7486 -22944.4443 1741.0201 4.5983 0.0000 4382.6096 -15531.2476 315.8962 -15512.9183 -15513.5827 316.0665 PRESSURE: 357000 0 0 0 0 0 0 0 0 0 GPRESSURE: 357000 0 0 0 0 0 0 0 0 0 PRESSAVG: 357000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357000 0 0 0 0 0 0 0 0 0 TIMING: 357000 CPU: 50700.9, 0.142386/step Wall: 50756.8, 0.142371/step, 5.65529 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 357000 218.5538 706.1268 296.1233 43.1473 -22794.2266 1640.4484 4.1836 0.0000 4353.6266 -15532.0168 313.8071 -15514.1812 -15513.3368 315.8103 PRESSURE: 357050 0 0 0 0 0 0 0 0 0 GPRESSURE: 357050 0 0 0 0 0 0 0 0 0 PRESSAVG: 357050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357050 0 0 0 0 0 0 0 0 0 ENERGY: 357050 233.2352 697.1984 298.1999 38.6418 -22682.8144 1527.8123 8.7417 0.0000 4346.9403 -15532.0449 313.3252 -15514.1835 -15513.5706 313.8325 PRESSURE: 357100 0 0 0 0 0 0 0 0 0 GPRESSURE: 357100 0 0 0 0 0 0 0 0 0 PRESSAVG: 357100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357100 0 0 0 0 0 0 0 0 0 ENERGY: 357100 224.0364 716.6176 308.4938 42.1958 -22753.7470 1518.3981 8.2509 0.0000 4402.8834 -15532.8710 317.3575 -15515.0558 -15513.7300 314.5226 PRESSURE: 357150 0 0 0 0 0 0 0 0 0 GPRESSURE: 357150 0 0 0 0 0 0 0 0 0 PRESSAVG: 357150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357150 0 0 0 0 0 0 0 0 0 ENERGY: 357150 245.6856 690.3703 286.0993 42.3416 -22723.7278 1549.0707 8.2394 0.0000 4369.9261 -15531.9948 314.9820 -15513.7530 -15513.3761 315.6634 PRESSURE: 357200 0 0 0 0 0 0 0 0 0 GPRESSURE: 357200 0 0 0 0 0 0 0 0 0 PRESSAVG: 357200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357200 0 0 0 0 0 0 0 0 0 ENERGY: 357200 231.4238 696.9673 296.9812 38.6638 -22738.3238 1590.2200 1.0891 0.0000 4350.9631 -15532.0154 313.6152 -15513.7701 -15513.2785 313.4736 PRESSURE: 357250 0 0 0 0 0 0 0 0 0 GPRESSURE: 357250 0 0 0 0 0 0 0 0 0 PRESSAVG: 357250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357250 0 0 0 0 0 0 0 0 0 ENERGY: 357250 251.4978 692.6119 292.4546 38.9150 -22849.9908 1667.6130 2.4900 0.0000 4370.5010 -15533.9074 315.0234 -15516.2592 -15513.7344 312.5891 PRESSURE: 357300 0 0 0 0 0 0 0 0 0 GPRESSURE: 357300 0 0 0 0 0 0 0 0 0 PRESSAVG: 357300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357300 0 0 0 0 0 0 0 0 0 ENERGY: 357300 236.9616 692.2875 282.7582 33.4332 -22808.0838 1577.3960 6.6874 0.0000 4446.0161 -15532.5439 320.4665 -15514.4536 -15513.6396 313.0764 PRESSURE: 357350 0 0 0 0 0 0 0 0 0 GPRESSURE: 357350 0 0 0 0 0 0 0 0 0 PRESSAVG: 357350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357350 0 0 0 0 0 0 0 0 0 ENERGY: 357350 237.8429 703.7619 292.5763 42.7756 -22708.1664 1608.8532 3.1093 0.0000 4288.2165 -15531.0306 309.0924 -15512.5862 -15513.4991 314.0364 PRESSURE: 357400 0 0 0 0 0 0 0 0 0 GPRESSURE: 357400 0 0 0 0 0 0 0 0 0 PRESSAVG: 357400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357400 0 0 0 0 0 0 0 0 0 ENERGY: 357400 225.9153 696.1733 293.0243 39.5315 -22847.0861 1600.0423 2.1898 0.0000 4458.2280 -15531.9818 321.3468 -15513.6667 -15513.7495 315.5370 PRESSURE: 357450 0 0 0 0 0 0 0 0 0 GPRESSURE: 357450 0 0 0 0 0 0 0 0 0 PRESSAVG: 357450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357450 0 0 0 0 0 0 0 0 0 ENERGY: 357450 250.6098 733.8839 289.0095 31.7388 -22837.3622 1653.5097 4.1934 0.0000 4343.1280 -15531.2891 313.0504 -15512.5209 -15513.8825 314.7446 PRESSURE: 357500 0 0 0 0 0 0 0 0 0 GPRESSURE: 357500 0 0 0 0 0 0 0 0 0 PRESSAVG: 357500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357500 0 0 0 0 0 0 0 0 0 TIMING: 357500 CPU: 50771.9, 0.142106/step Wall: 50827.9, 0.142086/step, 5.62422 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 357500 254.7175 716.6077 280.0373 40.3187 -22813.1962 1582.0847 6.2214 0.0000 4400.4725 -15532.7364 317.1838 -15514.5062 -15513.4873 315.5814 PRESSURE: 357550 0 0 0 0 0 0 0 0 0 GPRESSURE: 357550 0 0 0 0 0 0 0 0 0 PRESSAVG: 357550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357550 0 0 0 0 0 0 0 0 0 ENERGY: 357550 226.8746 704.4171 276.0314 36.9793 -22756.6820 1601.7098 4.5101 0.0000 4374.2075 -15531.9522 315.2906 -15513.6819 -15513.3848 316.1375 PRESSURE: 357600 0 0 0 0 0 0 0 0 0 GPRESSURE: 357600 0 0 0 0 0 0 0 0 0 PRESSAVG: 357600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357600 0 0 0 0 0 0 0 0 0 ENERGY: 357600 229.5027 704.6235 275.9342 37.1046 -22749.9281 1564.4622 5.0928 0.0000 4400.5678 -15532.6404 317.1906 -15514.2087 -15513.7537 313.9617 PRESSURE: 357650 0 0 0 0 0 0 0 0 0 GPRESSURE: 357650 0 0 0 0 0 0 0 0 0 PRESSAVG: 357650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357650 0 0 0 0 0 0 0 0 0 ENERGY: 357650 234.4477 701.7012 276.5418 34.3300 -22693.3660 1548.0624 4.1503 0.0000 4362.3300 -15531.8027 314.4345 -15513.0664 -15513.7265 315.5148 PRESSURE: 357700 0 0 0 0 0 0 0 0 0 GPRESSURE: 357700 0 0 0 0 0 0 0 0 0 PRESSAVG: 357700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357700 0 0 0 0 0 0 0 0 0 ENERGY: 357700 232.2491 697.4503 298.4330 43.2724 -22675.5953 1537.4750 3.2882 0.0000 4331.7316 -15531.6958 312.2290 -15513.4651 -15513.1616 314.0482 PRESSURE: 357750 0 0 0 0 0 0 0 0 0 GPRESSURE: 357750 0 0 0 0 0 0 0 0 0 PRESSAVG: 357750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357750 0 0 0 0 0 0 0 0 0 ENERGY: 357750 214.6498 687.8524 288.5804 43.2982 -22820.5114 1633.1939 6.4703 0.0000 4413.6292 -15532.8373 318.1321 -15514.5852 -15514.2468 313.3352 PRESSURE: 357800 0 0 0 0 0 0 0 0 0 GPRESSURE: 357800 0 0 0 0 0 0 0 0 0 PRESSAVG: 357800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357800 0 0 0 0 0 0 0 0 0 ENERGY: 357800 229.4061 672.0276 295.3699 44.4195 -22792.1338 1639.1954 6.2986 0.0000 4371.7622 -15533.6544 315.1143 -15515.7044 -15514.2769 315.3019 PRESSURE: 357850 0 0 0 0 0 0 0 0 0 GPRESSURE: 357850 0 0 0 0 0 0 0 0 0 PRESSAVG: 357850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357850 0 0 0 0 0 0 0 0 0 ENERGY: 357850 235.9255 709.4961 282.6914 40.5496 -22810.1864 1665.4091 2.9211 0.0000 4341.3651 -15531.8286 312.9233 -15513.1900 -15513.5274 314.1071 PRESSURE: 357900 0 0 0 0 0 0 0 0 0 GPRESSURE: 357900 0 0 0 0 0 0 0 0 0 PRESSAVG: 357900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357900 0 0 0 0 0 0 0 0 0 ENERGY: 357900 218.6715 705.7679 293.8543 40.9716 -22836.5487 1643.0017 11.0786 0.0000 4390.8874 -15532.3157 316.4929 -15513.6506 -15513.8036 316.5641 PRESSURE: 357950 0 0 0 0 0 0 0 0 0 GPRESSURE: 357950 0 0 0 0 0 0 0 0 0 PRESSAVG: 357950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357950 0 0 0 0 0 0 0 0 0 ENERGY: 357950 230.1967 684.2584 291.6743 44.8048 -22874.8093 1688.4808 8.7851 0.0000 4393.9853 -15532.6239 316.7162 -15514.3096 -15513.5344 316.7667 PRESSURE: 358000 0 0 0 0 0 0 0 0 0 GPRESSURE: 358000 0 0 0 0 0 0 0 0 0 PRESSAVG: 358000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358000 0 0 0 0 0 0 0 0 0 TIMING: 358000 CPU: 50843.3, 0.14266/step Wall: 50899.2, 0.14264/step, 5.62637 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 358000 229.7944 694.7742 296.3801 41.1486 -22788.4176 1644.3810 4.6564 0.0000 4346.3274 -15530.9555 313.2810 -15512.3212 -15513.2407 316.6307 PRESSURE: 358050 0 0 0 0 0 0 0 0 0 GPRESSURE: 358050 0 0 0 0 0 0 0 0 0 PRESSAVG: 358050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358050 0 0 0 0 0 0 0 0 0 ENERGY: 358050 237.2508 702.2757 295.6410 43.8888 -22603.6773 1417.7168 4.5191 0.0000 4369.6982 -15532.6868 314.9656 -15514.7010 -15513.7734 313.8624 PRESSURE: 358100 0 0 0 0 0 0 0 0 0 GPRESSURE: 358100 0 0 0 0 0 0 0 0 0 PRESSAVG: 358100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358100 0 0 0 0 0 0 0 0 0 ENERGY: 358100 267.3185 708.1325 297.3528 45.7060 -22721.2858 1538.6551 5.3415 0.0000 4328.6133 -15530.1662 312.0042 -15511.2298 -15513.5224 313.5753 PRESSURE: 358150 0 0 0 0 0 0 0 0 0 GPRESSURE: 358150 0 0 0 0 0 0 0 0 0 PRESSAVG: 358150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358150 0 0 0 0 0 0 0 0 0 ENERGY: 358150 234.4987 702.8934 277.2886 41.8646 -22900.4614 1695.2528 7.8051 0.0000 4408.2820 -15532.5761 317.7467 -15514.3637 -15514.2522 314.4152 PRESSURE: 358200 0 0 0 0 0 0 0 0 0 GPRESSURE: 358200 0 0 0 0 0 0 0 0 0 PRESSAVG: 358200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358200 0 0 0 0 0 0 0 0 0 ENERGY: 358200 238.4129 699.0790 283.3967 41.7746 -22787.9638 1702.6848 6.8354 0.0000 4284.4427 -15531.3376 308.8204 -15512.8425 -15513.7834 315.2997 PRESSURE: 358250 0 0 0 0 0 0 0 0 0 GPRESSURE: 358250 0 0 0 0 0 0 0 0 0 PRESSAVG: 358250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358250 0 0 0 0 0 0 0 0 0 ENERGY: 358250 219.7420 709.5406 280.4073 35.5237 -22775.3977 1613.9985 8.0630 0.0000 4375.2999 -15532.8226 315.3693 -15514.7160 -15513.8720 313.9105 PRESSURE: 358300 0 0 0 0 0 0 0 0 0 GPRESSURE: 358300 0 0 0 0 0 0 0 0 0 PRESSAVG: 358300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358300 0 0 0 0 0 0 0 0 0 ENERGY: 358300 215.5286 662.7881 296.8294 43.5317 -22751.8675 1563.4760 3.3097 0.0000 4433.4648 -15532.9392 319.5618 -15514.9851 -15513.6965 315.0554 PRESSURE: 358350 0 0 0 0 0 0 0 0 0 GPRESSURE: 358350 0 0 0 0 0 0 0 0 0 PRESSAVG: 358350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358350 0 0 0 0 0 0 0 0 0 ENERGY: 358350 228.4883 712.9352 280.8684 42.4858 -22790.6880 1580.5405 4.8455 0.0000 4408.2691 -15532.2552 317.7457 -15514.1545 -15513.6375 314.4281 PRESSURE: 358400 0 0 0 0 0 0 0 0 0 GPRESSURE: 358400 0 0 0 0 0 0 0 0 0 PRESSAVG: 358400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358400 0 0 0 0 0 0 0 0 0 ENERGY: 358400 243.4492 715.7407 284.7319 33.2784 -22771.3739 1607.0635 3.6768 0.0000 4352.1134 -15531.3199 313.6981 -15512.8959 -15513.2381 317.5281 PRESSURE: 358450 0 0 0 0 0 0 0 0 0 GPRESSURE: 358450 0 0 0 0 0 0 0 0 0 PRESSAVG: 358450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358450 0 0 0 0 0 0 0 0 0 ENERGY: 358450 234.9419 662.2724 297.1700 48.0083 -22749.9403 1610.9934 4.1735 0.0000 4359.6105 -15532.7702 314.2385 -15514.8447 -15513.6890 314.9051 PRESSURE: 358500 0 0 0 0 0 0 0 0 0 GPRESSURE: 358500 0 0 0 0 0 0 0 0 0 PRESSAVG: 358500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358500 0 0 0 0 0 0 0 0 0 TIMING: 358500 CPU: 50914.5, 0.142374/step Wall: 50970.7, 0.143019/step, 5.62144 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 358500 226.5929 689.1375 294.6046 38.8462 -22861.4654 1701.8480 4.4189 0.0000 4374.3871 -15531.6304 315.3035 -15513.0001 -15513.7570 313.8690 PRESSURE: 358550 0 0 0 0 0 0 0 0 0 GPRESSURE: 358550 0 0 0 0 0 0 0 0 0 PRESSAVG: 358550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358550 0 0 0 0 0 0 0 0 0 ENERGY: 358550 228.7297 736.7666 282.4076 41.1924 -22774.4481 1633.8665 5.1073 0.0000 4315.4824 -15530.8957 311.0577 -15511.9326 -15513.3517 315.3464 PRESSURE: 358600 0 0 0 0 0 0 0 0 0 GPRESSURE: 358600 0 0 0 0 0 0 0 0 0 PRESSAVG: 358600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358600 0 0 0 0 0 0 0 0 0 ENERGY: 358600 248.4270 715.5977 279.1317 38.1464 -22796.5583 1618.4646 3.8025 0.0000 4360.2112 -15532.7772 314.2818 -15514.6442 -15513.5397 315.9978 PRESSURE: 358650 0 0 0 0 0 0 0 0 0 GPRESSURE: 358650 0 0 0 0 0 0 0 0 0 PRESSAVG: 358650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358650 0 0 0 0 0 0 0 0 0 ENERGY: 358650 224.6388 714.8964 273.3297 34.8980 -22728.0002 1630.4142 8.5621 0.0000 4309.3808 -15531.8800 310.6179 -15513.6013 -15513.3556 315.0895 PRESSURE: 358700 0 0 0 0 0 0 0 0 0 GPRESSURE: 358700 0 0 0 0 0 0 0 0 0 PRESSAVG: 358700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358700 0 0 0 0 0 0 0 0 0 ENERGY: 358700 224.4915 748.9178 286.6408 41.1892 -22804.1558 1626.7962 5.2617 0.0000 4340.0340 -15530.8247 312.8274 -15512.2579 -15513.4954 313.9901 PRESSURE: 358750 0 0 0 0 0 0 0 0 0 GPRESSURE: 358750 0 0 0 0 0 0 0 0 0 PRESSAVG: 358750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358750 0 0 0 0 0 0 0 0 0 ENERGY: 358750 214.7610 711.1589 286.2406 45.9024 -22805.0302 1692.0830 5.6778 0.0000 4317.7995 -15531.4071 311.2247 -15512.7978 -15513.6945 315.1543 PRESSURE: 358800 0 0 0 0 0 0 0 0 0 GPRESSURE: 358800 0 0 0 0 0 0 0 0 0 PRESSAVG: 358800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358800 0 0 0 0 0 0 0 0 0 ENERGY: 358800 257.3906 676.5940 296.7572 39.6455 -22872.4492 1628.5480 4.6965 0.0000 4435.4897 -15533.3277 319.7078 -15515.3285 -15514.0323 315.4898 PRESSURE: 358850 0 0 0 0 0 0 0 0 0 GPRESSURE: 358850 0 0 0 0 0 0 0 0 0 PRESSAVG: 358850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358850 0 0 0 0 0 0 0 0 0 ENERGY: 358850 216.0998 700.0328 289.4337 53.0095 -22656.5097 1516.8130 2.4144 0.0000 4348.1264 -15530.5803 313.4107 -15511.9212 -15513.3336 317.0163 PRESSURE: 358900 0 0 0 0 0 0 0 0 0 GPRESSURE: 358900 0 0 0 0 0 0 0 0 0 PRESSAVG: 358900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358900 0 0 0 0 0 0 0 0 0 ENERGY: 358900 252.4586 696.4494 296.5296 35.7315 -22760.7817 1487.4411 2.4540 0.0000 4456.1340 -15533.5835 321.1958 -15515.8544 -15514.0474 314.9268 PRESSURE: 358950 0 0 0 0 0 0 0 0 0 GPRESSURE: 358950 0 0 0 0 0 0 0 0 0 PRESSAVG: 358950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358950 0 0 0 0 0 0 0 0 0 ENERGY: 358950 232.0825 679.6673 302.5348 40.9995 -22753.4165 1579.0416 6.6536 0.0000 4378.6361 -15533.8009 315.6098 -15516.2229 -15513.5172 316.4462 PRESSURE: 359000 0 0 0 0 0 0 0 0 0 GPRESSURE: 359000 0 0 0 0 0 0 0 0 0 PRESSAVG: 359000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359000 0 0 0 0 0 0 0 0 0 TIMING: 359000 CPU: 50985.3, 0.141648/step Wall: 51041.5, 0.141629/step, 5.54712 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 359000 242.9134 731.9624 286.6575 35.3439 -22686.4442 1460.9889 5.2849 0.0000 4391.7180 -15531.5750 316.5528 -15513.2194 -15513.3453 315.5883 PRESSURE: 359050 0 0 0 0 0 0 0 0 0 GPRESSURE: 359050 0 0 0 0 0 0 0 0 0 PRESSAVG: 359050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359050 0 0 0 0 0 0 0 0 0 ENERGY: 359050 250.8161 700.7408 290.0573 46.5019 -22717.7592 1573.9987 5.5498 0.0000 4318.8820 -15531.2126 311.3028 -15512.5707 -15513.7797 315.2178 PRESSURE: 359100 0 0 0 0 0 0 0 0 0 GPRESSURE: 359100 0 0 0 0 0 0 0 0 0 PRESSAVG: 359100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359100 0 0 0 0 0 0 0 0 0 ENERGY: 359100 247.1507 717.0813 283.4862 44.1476 -22717.0196 1528.5913 2.5819 0.0000 4362.8074 -15531.1732 314.4689 -15512.4750 -15513.6314 311.9689 PRESSURE: 359150 0 0 0 0 0 0 0 0 0 GPRESSURE: 359150 0 0 0 0 0 0 0 0 0 PRESSAVG: 359150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359150 0 0 0 0 0 0 0 0 0 ENERGY: 359150 252.0982 706.0405 276.2673 38.8009 -22698.6474 1551.0375 4.3944 0.0000 4338.1146 -15531.8940 312.6890 -15513.5244 -15513.7270 312.3905 PRESSURE: 359200 0 0 0 0 0 0 0 0 0 GPRESSURE: 359200 0 0 0 0 0 0 0 0 0 PRESSAVG: 359200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359200 0 0 0 0 0 0 0 0 0 ENERGY: 359200 228.2485 696.1456 302.6330 46.9181 -22780.1460 1637.0558 1.6428 0.0000 4335.1617 -15532.3406 312.4762 -15513.9069 -15513.6696 313.2623 PRESSURE: 359250 0 0 0 0 0 0 0 0 0 GPRESSURE: 359250 0 0 0 0 0 0 0 0 0 PRESSAVG: 359250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359250 0 0 0 0 0 0 0 0 0 ENERGY: 359250 241.0037 728.0055 303.2146 39.8636 -22789.8112 1569.0763 1.9316 0.0000 4374.0797 -15532.6363 315.2814 -15514.1086 -15513.7484 313.9977 PRESSURE: 359300 0 0 0 0 0 0 0 0 0 GPRESSURE: 359300 0 0 0 0 0 0 0 0 0 PRESSAVG: 359300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359300 0 0 0 0 0 0 0 0 0 ENERGY: 359300 223.9869 730.3119 303.7820 40.8009 -22806.5981 1657.1840 5.6593 0.0000 4313.9821 -15530.8910 310.9496 -15511.9349 -15512.8351 318.0083 PRESSURE: 359350 0 0 0 0 0 0 0 0 0 GPRESSURE: 359350 0 0 0 0 0 0 0 0 0 PRESSAVG: 359350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359350 0 0 0 0 0 0 0 0 0 ENERGY: 359350 218.7545 698.8295 293.2256 43.4685 -22735.0855 1596.0646 4.2949 0.0000 4347.6961 -15532.7518 313.3797 -15514.4537 -15513.5633 315.2081 PRESSURE: 359400 0 0 0 0 0 0 0 0 0 GPRESSURE: 359400 0 0 0 0 0 0 0 0 0 PRESSAVG: 359400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359400 0 0 0 0 0 0 0 0 0 ENERGY: 359400 246.1300 678.7649 297.3936 43.7065 -22764.4103 1544.1383 2.4291 0.0000 4419.8597 -15531.9883 318.5812 -15513.5722 -15513.3884 316.0425 PRESSURE: 359450 0 0 0 0 0 0 0 0 0 GPRESSURE: 359450 0 0 0 0 0 0 0 0 0 PRESSAVG: 359450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359450 0 0 0 0 0 0 0 0 0 ENERGY: 359450 242.7327 692.5544 291.8108 44.3732 -22738.7456 1621.3192 1.9696 0.0000 4312.4833 -15531.5024 310.8416 -15512.8659 -15513.6510 315.1627 PRESSURE: 359500 0 0 0 0 0 0 0 0 0 GPRESSURE: 359500 0 0 0 0 0 0 0 0 0 PRESSAVG: 359500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359500 0 0 0 0 0 0 0 0 0 TIMING: 359500 CPU: 51056.5, 0.142438/step Wall: 51112.7, 0.142424/step, 5.5585 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 359500 219.6634 708.7463 298.7426 47.1945 -22931.5097 1640.1501 2.6252 0.0000 4481.0511 -15533.3363 322.9918 -15515.3179 -15513.8013 316.1513 PRESSURE: 359550 0 0 0 0 0 0 0 0 0 GPRESSURE: 359550 0 0 0 0 0 0 0 0 0 PRESSAVG: 359550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359550 0 0 0 0 0 0 0 0 0 ENERGY: 359550 243.3500 692.5002 309.9303 43.3210 -22681.4487 1613.4076 2.1468 0.0000 4246.3772 -15530.4156 306.0767 -15511.6563 -15512.6926 315.1464 PRESSURE: 359600 0 0 0 0 0 0 0 0 0 GPRESSURE: 359600 0 0 0 0 0 0 0 0 0 PRESSAVG: 359600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359600 0 0 0 0 0 0 0 0 0 ENERGY: 359600 226.4110 714.9955 292.8879 37.7353 -22760.4467 1604.8868 4.5308 0.0000 4347.3779 -15531.6215 313.3567 -15513.2300 -15513.6627 311.6076 PRESSURE: 359650 0 0 0 0 0 0 0 0 0 GPRESSURE: 359650 0 0 0 0 0 0 0 0 0 PRESSAVG: 359650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359650 0 0 0 0 0 0 0 0 0 ENERGY: 359650 233.6882 700.8160 283.0139 41.9894 -22793.7348 1593.7991 3.8880 0.0000 4403.8304 -15532.7097 317.4258 -15514.6370 -15513.6731 314.1362 PRESSURE: 359700 0 0 0 0 0 0 0 0 0 GPRESSURE: 359700 0 0 0 0 0 0 0 0 0 PRESSAVG: 359700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359700 0 0 0 0 0 0 0 0 0 ENERGY: 359700 228.8159 715.4216 291.2971 42.4034 -22917.7677 1694.0779 8.3410 0.0000 4404.6874 -15532.7235 317.4876 -15514.3805 -15514.1392 315.5072 PRESSURE: 359750 0 0 0 0 0 0 0 0 0 GPRESSURE: 359750 0 0 0 0 0 0 0 0 0 PRESSAVG: 359750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359750 0 0 0 0 0 0 0 0 0 ENERGY: 359750 251.5528 703.8650 292.9216 43.4784 -22897.7413 1710.9264 6.3677 0.0000 4356.5210 -15532.1083 314.0158 -15513.8372 -15513.2966 315.3510 PRESSURE: 359800 0 0 0 0 0 0 0 0 0 GPRESSURE: 359800 0 0 0 0 0 0 0 0 0 PRESSAVG: 359800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359800 0 0 0 0 0 0 0 0 0 ENERGY: 359800 248.7216 719.4122 297.7705 37.8962 -22741.7860 1560.1524 3.2345 0.0000 4343.8995 -15530.6991 313.1060 -15512.2367 -15512.9565 315.6612 PRESSURE: 359850 0 0 0 0 0 0 0 0 0 GPRESSURE: 359850 0 0 0 0 0 0 0 0 0 PRESSAVG: 359850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359850 0 0 0 0 0 0 0 0 0 ENERGY: 359850 238.0248 716.6071 291.8036 43.5813 -22693.0662 1523.3695 6.3739 0.0000 4341.2181 -15532.0879 312.9127 -15513.8822 -15513.6867 312.8254 PRESSURE: 359900 0 0 0 0 0 0 0 0 0 GPRESSURE: 359900 0 0 0 0 0 0 0 0 0 PRESSAVG: 359900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359900 0 0 0 0 0 0 0 0 0 ENERGY: 359900 248.2749 733.2291 291.9286 39.2884 -22716.6004 1553.8125 4.2299 0.0000 4313.2508 -15532.5862 310.8969 -15514.3992 -15513.4817 311.7192 PRESSURE: 359950 0 0 0 0 0 0 0 0 0 GPRESSURE: 359950 0 0 0 0 0 0 0 0 0 PRESSAVG: 359950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359950 0 0 0 0 0 0 0 0 0 ENERGY: 359950 258.4099 721.0484 305.5433 48.0514 -22670.5684 1505.5585 4.7788 0.0000 4297.7482 -15529.4299 309.7795 -15510.3756 -15513.1138 311.1695 PRESSURE: 360000 0 0 0 0 0 0 0 0 0 GPRESSURE: 360000 0 0 0 0 0 0 0 0 0 PRESSAVG: 360000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360000 0 0 0 0 0 0 0 0 0 TIMING: 360000 CPU: 51127.2, 0.141323/step Wall: 51183.4, 0.141303/step, 5.49511 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 360000 223.5604 729.1211 285.0608 45.6300 -22740.9374 1575.9702 2.6387 0.0000 4347.3624 -15531.5939 313.3556 -15512.9977 -15513.5245 313.4345 PRESSURE: 360050 0 0 0 0 0 0 0 0 0 GPRESSURE: 360050 0 0 0 0 0 0 0 0 0 PRESSAVG: 360050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360050 0 0 0 0 0 0 0 0 0 ENERGY: 360050 234.4489 709.4183 313.9176 37.3518 -22697.3448 1525.0342 7.8615 0.0000 4335.9307 -15533.3817 312.5316 -15515.4156 -15513.4560 312.4836 PRESSURE: 360100 0 0 0 0 0 0 0 0 0 GPRESSURE: 360100 0 0 0 0 0 0 0 0 0 PRESSAVG: 360100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360100 0 0 0 0 0 0 0 0 0 ENERGY: 360100 237.2628 697.7804 302.2563 49.8238 -22854.7036 1721.6207 2.0003 0.0000 4312.7845 -15531.1748 310.8633 -15512.2621 -15513.6367 314.8195 PRESSURE: 360150 0 0 0 0 0 0 0 0 0 GPRESSURE: 360150 0 0 0 0 0 0 0 0 0 PRESSAVG: 360150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360150 0 0 0 0 0 0 0 0 0 ENERGY: 360150 226.8086 748.3474 304.8980 38.6487 -22789.3485 1600.3334 5.2757 0.0000 4334.6615 -15530.3752 312.4401 -15511.2997 -15513.5178 315.5475 PRESSURE: 360200 0 0 0 0 0 0 0 0 0 GPRESSURE: 360200 0 0 0 0 0 0 0 0 0 PRESSAVG: 360200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360200 0 0 0 0 0 0 0 0 0 ENERGY: 360200 222.0172 722.9697 288.0566 44.5085 -22959.6513 1699.5973 2.0620 0.0000 4447.2157 -15533.2243 320.5530 -15514.9120 -15514.0226 316.0112 PRESSURE: 360250 0 0 0 0 0 0 0 0 0 GPRESSURE: 360250 0 0 0 0 0 0 0 0 0 PRESSAVG: 360250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360250 0 0 0 0 0 0 0 0 0 ENERGY: 360250 237.8633 713.8532 294.2536 40.8177 -22848.1088 1646.2518 4.1857 0.0000 4380.2602 -15530.6233 315.7269 -15511.5488 -15513.5610 316.9832 PRESSURE: 360300 0 0 0 0 0 0 0 0 0 GPRESSURE: 360300 0 0 0 0 0 0 0 0 0 PRESSAVG: 360300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360300 0 0 0 0 0 0 0 0 0 ENERGY: 360300 232.0968 697.6714 305.3779 40.4726 -22743.1297 1557.3098 5.8198 0.0000 4372.1263 -15532.2551 315.1406 -15513.8305 -15513.1949 316.6673 PRESSURE: 360350 0 0 0 0 0 0 0 0 0 GPRESSURE: 360350 0 0 0 0 0 0 0 0 0 PRESSAVG: 360350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360350 0 0 0 0 0 0 0 0 0 ENERGY: 360350 240.8804 711.5172 286.6219 40.0890 -22763.4418 1628.6932 3.7155 0.0000 4319.0828 -15532.8419 311.3172 -15514.7053 -15513.4656 314.2174 PRESSURE: 360400 0 0 0 0 0 0 0 0 0 GPRESSURE: 360400 0 0 0 0 0 0 0 0 0 PRESSAVG: 360400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360400 0 0 0 0 0 0 0 0 0 ENERGY: 360400 243.5249 718.2281 294.3155 45.7690 -22857.8643 1691.5672 6.2056 0.0000 4327.5916 -15530.6624 311.9306 -15511.6488 -15513.5326 314.4287 PRESSURE: 360450 0 0 0 0 0 0 0 0 0 GPRESSURE: 360450 0 0 0 0 0 0 0 0 0 PRESSAVG: 360450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360450 0 0 0 0 0 0 0 0 0 ENERGY: 360450 234.3587 707.4071 304.1774 37.5466 -22766.9494 1556.8092 5.0535 0.0000 4388.9820 -15532.6149 316.3555 -15514.2187 -15513.6435 314.8933 PRESSURE: 360500 0 0 0 0 0 0 0 0 0 GPRESSURE: 360500 0 0 0 0 0 0 0 0 0 PRESSAVG: 360500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360500 0 0 0 0 0 0 0 0 0 TIMING: 360500 CPU: 51198.2, 0.142022/step Wall: 51254.7, 0.14268/step, 5.52887 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 360500 233.0821 725.9393 302.6724 39.9988 -22805.0187 1650.7917 7.1427 0.0000 4314.7084 -15530.6833 311.0019 -15511.7391 -15513.3246 314.8403 PRESSURE: 360550 0 0 0 0 0 0 0 0 0 GPRESSURE: 360550 0 0 0 0 0 0 0 0 0 PRESSAVG: 360550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360550 0 0 0 0 0 0 0 0 0 ENERGY: 360550 252.1965 719.2662 298.0933 43.2782 -22989.1991 1688.4384 3.9486 0.0000 4452.4279 -15531.5500 320.9287 -15512.6336 -15513.7401 317.0453 PRESSURE: 360600 0 0 0 0 0 0 0 0 0 GPRESSURE: 360600 0 0 0 0 0 0 0 0 0 PRESSAVG: 360600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360600 0 0 0 0 0 0 0 0 0 ENERGY: 360600 260.7836 722.4973 302.0597 37.3003 -22898.7749 1604.7114 2.2650 0.0000 4437.2438 -15531.9137 319.8342 -15513.5373 -15513.1678 319.3029 PRESSURE: 360650 0 0 0 0 0 0 0 0 0 GPRESSURE: 360650 0 0 0 0 0 0 0 0 0 PRESSAVG: 360650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360650 0 0 0 0 0 0 0 0 0 ENERGY: 360650 244.1327 686.6447 313.0359 43.6075 -22857.7996 1625.8077 5.6692 0.0000 4405.6917 -15533.2102 317.5600 -15515.1975 -15513.9527 317.5622 PRESSURE: 360700 0 0 0 0 0 0 0 0 0 GPRESSURE: 360700 0 0 0 0 0 0 0 0 0 PRESSAVG: 360700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360700 0 0 0 0 0 0 0 0 0 ENERGY: 360700 236.2005 693.5023 317.5103 44.5356 -22841.2203 1638.7216 4.1499 0.0000 4374.8804 -15531.7196 315.3391 -15513.3428 -15513.6515 317.9296 PRESSURE: 360750 0 0 0 0 0 0 0 0 0 GPRESSURE: 360750 0 0 0 0 0 0 0 0 0 PRESSAVG: 360750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360750 0 0 0 0 0 0 0 0 0 ENERGY: 360750 232.2600 737.0785 295.9919 37.3894 -22737.3403 1607.7153 2.2359 0.0000 4294.0096 -15530.6597 309.5100 -15511.9783 -15513.1483 316.3114 PRESSURE: 360800 0 0 0 0 0 0 0 0 0 GPRESSURE: 360800 0 0 0 0 0 0 0 0 0 PRESSAVG: 360800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360800 0 0 0 0 0 0 0 0 0 ENERGY: 360800 253.6755 730.2693 313.9899 45.3852 -22873.0760 1663.8750 2.0860 0.0000 4331.4975 -15532.2976 312.2121 -15514.0063 -15513.4156 315.3881 PRESSURE: 360850 0 0 0 0 0 0 0 0 0 GPRESSURE: 360850 0 0 0 0 0 0 0 0 0 PRESSAVG: 360850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360850 0 0 0 0 0 0 0 0 0 ENERGY: 360850 262.3434 709.7087 297.6290 42.3700 -22841.1448 1624.0281 4.8066 0.0000 4368.4472 -15531.8119 314.8754 -15513.1924 -15513.5254 316.6884 PRESSURE: 360900 0 0 0 0 0 0 0 0 0 GPRESSURE: 360900 0 0 0 0 0 0 0 0 0 PRESSAVG: 360900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360900 0 0 0 0 0 0 0 0 0 ENERGY: 360900 238.3128 700.0615 307.4341 43.7058 -22837.5174 1654.7702 6.2142 0.0000 4354.6180 -15532.4008 313.8786 -15514.1283 -15513.4058 314.8936 PRESSURE: 360950 0 0 0 0 0 0 0 0 0 GPRESSURE: 360950 0 0 0 0 0 0 0 0 0 PRESSAVG: 360950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360950 0 0 0 0 0 0 0 0 0 ENERGY: 360950 219.9332 690.7322 298.0921 35.6936 -22849.5113 1644.3205 1.8034 0.0000 4426.2200 -15532.7163 319.0396 -15514.4459 -15514.0180 316.2851 PRESSURE: 361000 0 0 0 0 0 0 0 0 0 GPRESSURE: 361000 0 0 0 0 0 0 0 0 0 PRESSAVG: 361000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361000 0 0 0 0 0 0 0 0 0 TIMING: 361000 CPU: 51269.1, 0.14184/step Wall: 51325.6, 0.14182/step, 5.47583 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 361000 273.0101 706.2694 318.4087 51.6006 -22748.2443 1534.9969 4.6399 0.0000 4328.8062 -15530.5124 312.0181 -15511.7247 -15513.1778 314.2694 PRESSURE: 361050 0 0 0 0 0 0 0 0 0 GPRESSURE: 361050 0 0 0 0 0 0 0 0 0 PRESSAVG: 361050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361050 0 0 0 0 0 0 0 0 0 ENERGY: 361050 203.0806 722.8001 292.8744 39.6758 -22734.5698 1573.9261 3.9920 0.0000 4364.4219 -15533.7988 314.5853 -15516.2611 -15513.8998 312.9547 PRESSURE: 361100 0 0 0 0 0 0 0 0 0 GPRESSURE: 361100 0 0 0 0 0 0 0 0 0 PRESSAVG: 361100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361100 0 0 0 0 0 0 0 0 0 ENERGY: 361100 236.4880 702.1627 297.1217 51.5198 -22738.5528 1547.9510 3.9661 0.0000 4368.0184 -15531.3252 314.8445 -15512.9376 -15513.8667 314.1677 PRESSURE: 361150 0 0 0 0 0 0 0 0 0 GPRESSURE: 361150 0 0 0 0 0 0 0 0 0 PRESSAVG: 361150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361150 0 0 0 0 0 0 0 0 0 ENERGY: 361150 243.9489 683.9309 304.8092 42.8322 -22897.6364 1631.3438 6.0699 0.0000 4452.6611 -15532.0403 320.9455 -15513.8271 -15513.9179 314.9911 PRESSURE: 361200 0 0 0 0 0 0 0 0 0 GPRESSURE: 361200 0 0 0 0 0 0 0 0 0 PRESSAVG: 361200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361200 0 0 0 0 0 0 0 0 0 ENERGY: 361200 218.1043 699.5557 310.8373 39.0528 -22754.2747 1554.8383 5.3831 0.0000 4392.9969 -15533.5062 316.6449 -15516.1140 -15513.4372 316.0712 PRESSURE: 361250 0 0 0 0 0 0 0 0 0 GPRESSURE: 361250 0 0 0 0 0 0 0 0 0 PRESSAVG: 361250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361250 0 0 0 0 0 0 0 0 0 ENERGY: 361250 226.0289 697.7157 319.3906 41.1917 -22783.2276 1653.7891 3.2455 0.0000 4310.8021 -15531.0642 310.7204 -15512.6845 -15513.3042 313.3906 PRESSURE: 361300 0 0 0 0 0 0 0 0 0 GPRESSURE: 361300 0 0 0 0 0 0 0 0 0 PRESSAVG: 361300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361300 0 0 0 0 0 0 0 0 0 ENERGY: 361300 224.3825 743.3673 299.0806 44.1222 -22916.3153 1691.9375 5.0260 0.0000 4376.4174 -15531.9817 315.4499 -15513.8902 -15513.4623 314.1686 PRESSURE: 361350 0 0 0 0 0 0 0 0 0 GPRESSURE: 361350 0 0 0 0 0 0 0 0 0 PRESSAVG: 361350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361350 0 0 0 0 0 0 0 0 0 ENERGY: 361350 225.2482 695.5372 296.2883 46.7285 -22729.3420 1549.1611 6.0716 0.0000 4377.0994 -15533.2079 315.4991 -15515.2616 -15513.8652 314.1162 PRESSURE: 361400 0 0 0 0 0 0 0 0 0 GPRESSURE: 361400 0 0 0 0 0 0 0 0 0 PRESSAVG: 361400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361400 0 0 0 0 0 0 0 0 0 ENERGY: 361400 221.8748 710.2955 309.1972 49.1293 -22817.5038 1662.6790 5.9844 0.0000 4327.4417 -15530.9018 311.9198 -15512.6016 -15513.0907 311.5848 PRESSURE: 361450 0 0 0 0 0 0 0 0 0 GPRESSURE: 361450 0 0 0 0 0 0 0 0 0 PRESSAVG: 361450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361450 0 0 0 0 0 0 0 0 0 ENERGY: 361450 257.8824 682.9196 292.3706 43.1548 -22863.8444 1609.3766 6.0613 0.0000 4440.7255 -15531.3536 320.0852 -15512.9618 -15513.6155 315.0391 PRESSURE: 361500 0 0 0 0 0 0 0 0 0 GPRESSURE: 361500 0 0 0 0 0 0 0 0 0 PRESSAVG: 361500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361500 0 0 0 0 0 0 0 0 0 TIMING: 361500 CPU: 51340.3, 0.1424/step Wall: 51396.8, 0.14239/step, 5.47805 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 361500 234.1420 691.5410 285.3398 33.2667 -22696.4929 1557.5760 5.0582 0.0000 4357.1262 -15532.4429 314.0594 -15514.7069 -15513.3546 315.8860 PRESSURE: 361550 0 0 0 0 0 0 0 0 0 GPRESSURE: 361550 0 0 0 0 0 0 0 0 0 PRESSAVG: 361550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361550 0 0 0 0 0 0 0 0 0 ENERGY: 361550 234.2146 708.5672 300.1070 40.1841 -22899.0932 1643.5223 3.0053 0.0000 4437.6266 -15531.8662 319.8618 -15513.6894 -15514.0096 315.7807 PRESSURE: 361600 0 0 0 0 0 0 0 0 0 GPRESSURE: 361600 0 0 0 0 0 0 0 0 0 PRESSAVG: 361600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361600 0 0 0 0 0 0 0 0 0 ENERGY: 361600 249.7074 707.9125 297.4085 41.4028 -22837.3503 1611.6731 5.5980 0.0000 4391.2775 -15532.3706 316.5210 -15514.3191 -15513.6829 317.1682 PRESSURE: 361650 0 0 0 0 0 0 0 0 0 GPRESSURE: 361650 0 0 0 0 0 0 0 0 0 PRESSAVG: 361650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361650 0 0 0 0 0 0 0 0 0 ENERGY: 361650 249.0263 676.7107 293.3680 44.1681 -22875.8010 1650.0546 5.9491 0.0000 4424.5584 -15531.9656 318.9199 -15513.8614 -15513.6626 316.2971 PRESSURE: 361700 0 0 0 0 0 0 0 0 0 GPRESSURE: 361700 0 0 0 0 0 0 0 0 0 PRESSAVG: 361700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361700 0 0 0 0 0 0 0 0 0 ENERGY: 361700 253.5598 691.9562 288.9370 40.4737 -22804.6818 1583.2653 5.5319 0.0000 4409.1720 -15531.7859 317.8108 -15513.6955 -15513.7730 316.8644 PRESSURE: 361750 0 0 0 0 0 0 0 0 0 GPRESSURE: 361750 0 0 0 0 0 0 0 0 0 PRESSAVG: 361750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361750 0 0 0 0 0 0 0 0 0 ENERGY: 361750 229.8871 701.7495 292.1936 38.9479 -22811.1992 1612.9268 8.1711 0.0000 4394.7296 -15532.5935 316.7698 -15514.7228 -15513.7243 317.3210 PRESSURE: 361800 0 0 0 0 0 0 0 0 0 GPRESSURE: 361800 0 0 0 0 0 0 0 0 0 PRESSAVG: 361800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361800 0 0 0 0 0 0 0 0 0 ENERGY: 361800 231.7264 687.2245 308.3837 41.8518 -22805.3643 1664.9416 2.4679 0.0000 4337.7515 -15531.0169 312.6629 -15512.6200 -15513.2237 316.0906 PRESSURE: 361850 0 0 0 0 0 0 0 0 0 GPRESSURE: 361850 0 0 0 0 0 0 0 0 0 PRESSAVG: 361850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361850 0 0 0 0 0 0 0 0 0 ENERGY: 361850 247.9993 657.5130 292.5334 34.6559 -22748.0170 1541.3643 2.8925 0.0000 4438.8262 -15532.2325 319.9483 -15514.0472 -15513.9455 317.0852 PRESSURE: 361900 0 0 0 0 0 0 0 0 0 GPRESSURE: 361900 0 0 0 0 0 0 0 0 0 PRESSAVG: 361900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361900 0 0 0 0 0 0 0 0 0 ENERGY: 361900 243.8832 697.6141 301.0337 46.2422 -22829.0815 1649.6938 5.1753 0.0000 4354.8135 -15530.6257 313.8927 -15511.8684 -15513.7269 316.1630 PRESSURE: 361950 0 0 0 0 0 0 0 0 0 GPRESSURE: 361950 0 0 0 0 0 0 0 0 0 PRESSAVG: 361950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361950 0 0 0 0 0 0 0 0 0 ENERGY: 361950 219.8586 707.5681 270.2192 35.9327 -22714.5262 1576.5354 5.1205 0.0000 4365.9872 -15533.3045 314.6981 -15515.5085 -15514.0255 313.7172 PRESSURE: 362000 0 0 0 0 0 0 0 0 0 GPRESSURE: 362000 0 0 0 0 0 0 0 0 0 PRESSAVG: 362000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362000 0 0 0 0 0 0 0 0 0 TIMING: 362000 CPU: 51411.3, 0.141938/step Wall: 51467.8, 0.141919/step, 5.44023 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 362000 234.9552 705.2128 295.2075 43.1850 -22715.7239 1580.4622 3.8086 0.0000 4321.9157 -15530.9768 311.5214 -15512.3191 -15513.9396 314.6766 PRESSURE: 362050 0 0 0 0 0 0 0 0 0 GPRESSURE: 362050 0 0 0 0 0 0 0 0 0 PRESSAVG: 362050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362050 0 0 0 0 0 0 0 0 0 ENERGY: 362050 261.3474 686.5850 294.5665 41.8627 -22740.7825 1613.5868 5.4811 0.0000 4306.5800 -15530.7730 310.4160 -15511.9654 -15513.3188 314.1866 PRESSURE: 362100 0 0 0 0 0 0 0 0 0 GPRESSURE: 362100 0 0 0 0 0 0 0 0 0 PRESSAVG: 362100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362100 0 0 0 0 0 0 0 0 0 ENERGY: 362100 260.1631 682.1487 291.5977 33.5723 -22829.2665 1596.5974 3.1176 0.0000 4429.6080 -15532.4617 319.2838 -15514.1282 -15513.6637 314.7380 PRESSURE: 362150 0 0 0 0 0 0 0 0 0 GPRESSURE: 362150 0 0 0 0 0 0 0 0 0 PRESSAVG: 362150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362150 0 0 0 0 0 0 0 0 0 ENERGY: 362150 223.7795 683.5784 286.9076 41.4922 -22639.0538 1517.2341 4.7169 0.0000 4348.4559 -15532.8892 313.4344 -15515.1524 -15513.5677 312.6881 PRESSURE: 362200 0 0 0 0 0 0 0 0 0 GPRESSURE: 362200 0 0 0 0 0 0 0 0 0 PRESSAVG: 362200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362200 0 0 0 0 0 0 0 0 0 ENERGY: 362200 250.1998 714.2361 289.5341 33.2368 -22730.8492 1609.5945 2.9393 0.0000 4300.4051 -15530.7035 309.9710 -15512.3430 -15513.1942 312.7069 PRESSURE: 362250 0 0 0 0 0 0 0 0 0 GPRESSURE: 362250 0 0 0 0 0 0 0 0 0 PRESSAVG: 362250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362250 0 0 0 0 0 0 0 0 0 ENERGY: 362250 249.7624 674.9789 295.3030 48.1769 -22746.2700 1594.6471 2.3062 0.0000 4348.7995 -15532.2960 313.4592 -15514.5738 -15513.5431 313.8139 PRESSURE: 362300 0 0 0 0 0 0 0 0 0 GPRESSURE: 362300 0 0 0 0 0 0 0 0 0 PRESSAVG: 362300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362300 0 0 0 0 0 0 0 0 0 ENERGY: 362300 250.9726 681.0675 298.6315 38.9252 -22701.9174 1641.7471 3.6808 0.0000 4255.9218 -15530.9710 306.7646 -15512.7246 -15513.1964 311.3557 PRESSURE: 362350 0 0 0 0 0 0 0 0 0 GPRESSURE: 362350 0 0 0 0 0 0 0 0 0 PRESSAVG: 362350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362350 0 0 0 0 0 0 0 0 0 ENERGY: 362350 245.8301 709.3334 299.4917 37.4327 -22659.2770 1489.6911 7.9568 0.0000 4339.2671 -15530.2741 312.7721 -15511.7820 -15513.8219 312.8532 PRESSURE: 362400 0 0 0 0 0 0 0 0 0 GPRESSURE: 362400 0 0 0 0 0 0 0 0 0 PRESSAVG: 362400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362400 0 0 0 0 0 0 0 0 0 ENERGY: 362400 218.7452 706.3385 297.7432 39.8148 -22806.5832 1620.8513 1.8006 0.0000 4389.2228 -15532.0668 316.3729 -15513.9820 -15513.9553 311.6148 PRESSURE: 362450 0 0 0 0 0 0 0 0 0 GPRESSURE: 362450 0 0 0 0 0 0 0 0 0 PRESSAVG: 362450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362450 0 0 0 0 0 0 0 0 0 ENERGY: 362450 235.3033 699.7898 303.2346 45.5553 -22756.8337 1579.1207 2.7577 0.0000 4360.1032 -15530.9691 314.2740 -15512.7951 -15513.3204 313.3635 PRESSURE: 362500 0 0 0 0 0 0 0 0 0 GPRESSURE: 362500 0 0 0 0 0 0 0 0 0 PRESSAVG: 362500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362500 0 0 0 0 0 0 0 0 0 TIMING: 362500 CPU: 51481.9, 0.141323/step Wall: 51538.8, 0.141962/step, 5.42218 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 362500 245.2715 677.9918 277.0040 39.4123 -22756.0900 1585.3749 5.7001 0.0000 4392.6811 -15532.6544 316.6222 -15514.5202 -15514.3212 313.5950 PRESSURE: 362550 0 0 0 0 0 0 0 0 0 GPRESSURE: 362550 0 0 0 0 0 0 0 0 0 PRESSAVG: 362550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362550 0 0 0 0 0 0 0 0 0 ENERGY: 362550 243.3053 707.2911 306.7156 42.4722 -22871.1669 1652.2075 4.0630 0.0000 4382.7716 -15532.3405 315.9079 -15514.4187 -15513.4975 315.6752 PRESSURE: 362600 0 0 0 0 0 0 0 0 0 GPRESSURE: 362600 0 0 0 0 0 0 0 0 0 PRESSAVG: 362600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362600 0 0 0 0 0 0 0 0 0 ENERGY: 362600 225.7333 701.1686 294.9467 44.3346 -22842.9571 1629.0637 6.2435 0.0000 4408.4048 -15533.0619 317.7555 -15515.1948 -15513.6640 314.1693 PRESSURE: 362650 0 0 0 0 0 0 0 0 0 GPRESSURE: 362650 0 0 0 0 0 0 0 0 0 PRESSAVG: 362650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362650 0 0 0 0 0 0 0 0 0 ENERGY: 362650 258.6830 714.3133 301.0604 35.4737 -22884.2339 1680.4825 6.5638 0.0000 4356.6764 -15530.9808 314.0270 -15512.4432 -15513.6657 314.6147 PRESSURE: 362700 0 0 0 0 0 0 0 0 0 GPRESSURE: 362700 0 0 0 0 0 0 0 0 0 PRESSAVG: 362700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362700 0 0 0 0 0 0 0 0 0 ENERGY: 362700 232.9399 715.0897 294.8510 29.3309 -22782.6342 1602.3192 6.4127 0.0000 4369.5919 -15532.0989 314.9579 -15513.7291 -15514.0923 316.5284 PRESSURE: 362750 0 0 0 0 0 0 0 0 0 GPRESSURE: 362750 0 0 0 0 0 0 0 0 0 PRESSAVG: 362750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362750 0 0 0 0 0 0 0 0 0 ENERGY: 362750 236.1741 732.9626 284.5396 33.3765 -22861.1275 1641.1657 7.8632 0.0000 4392.5009 -15532.5448 316.6092 -15514.0980 -15514.0605 315.2604 PRESSURE: 362800 0 0 0 0 0 0 0 0 0 GPRESSURE: 362800 0 0 0 0 0 0 0 0 0 PRESSAVG: 362800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362800 0 0 0 0 0 0 0 0 0 ENERGY: 362800 252.5720 698.2378 300.8819 37.3142 -22902.5034 1685.5250 5.7463 0.0000 4390.6698 -15531.5565 316.4772 -15512.9789 -15513.4461 317.1099 PRESSURE: 362850 0 0 0 0 0 0 0 0 0 GPRESSURE: 362850 0 0 0 0 0 0 0 0 0 PRESSAVG: 362850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362850 0 0 0 0 0 0 0 0 0 ENERGY: 362850 223.6082 680.4534 294.5928 52.9552 -22820.7824 1666.3782 5.2203 0.0000 4364.3254 -15533.2489 314.5783 -15515.2244 -15514.2561 314.4046 PRESSURE: 362900 0 0 0 0 0 0 0 0 0 GPRESSURE: 362900 0 0 0 0 0 0 0 0 0 PRESSAVG: 362900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362900 0 0 0 0 0 0 0 0 0 ENERGY: 362900 239.5742 711.1770 288.1679 47.1705 -22741.9317 1570.4399 2.9968 0.0000 4350.7863 -15531.6191 313.6024 -15513.2066 -15513.7527 313.1199 PRESSURE: 362950 0 0 0 0 0 0 0 0 0 GPRESSURE: 362950 0 0 0 0 0 0 0 0 0 PRESSAVG: 362950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362950 0 0 0 0 0 0 0 0 0 ENERGY: 362950 223.4612 724.4638 279.8012 36.9098 -22758.6373 1541.2546 7.1730 0.0000 4413.6148 -15531.9589 318.1311 -15513.4092 -15514.0683 314.4771 PRESSURE: 363000 0 0 0 0 0 0 0 0 0 GPRESSURE: 363000 0 0 0 0 0 0 0 0 0 PRESSAVG: 363000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363000 0 0 0 0 0 0 0 0 0 TIMING: 363000 CPU: 51552.8, 0.141768/step Wall: 51609.6, 0.141749/step, 5.39434 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 363000 229.0325 735.2101 300.2677 43.1441 -22814.7020 1671.2964 4.7562 0.0000 4299.9503 -15531.0448 309.9382 -15512.0769 -15513.7269 313.4383 PRESSURE: 363050 0 0 0 0 0 0 0 0 0 GPRESSURE: 363050 0 0 0 0 0 0 0 0 0 PRESSAVG: 363050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363050 0 0 0 0 0 0 0 0 0 ENERGY: 363050 241.7772 706.8016 293.5985 33.4629 -22784.0307 1654.2451 3.2429 0.0000 4318.4401 -15532.4625 311.2709 -15514.1552 -15513.8856 311.7683 PRESSURE: 363100 0 0 0 0 0 0 0 0 0 GPRESSURE: 363100 0 0 0 0 0 0 0 0 0 PRESSAVG: 363100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363100 0 0 0 0 0 0 0 0 0 ENERGY: 363100 247.4687 703.1158 302.1040 39.1309 -22786.0840 1661.1557 3.1827 0.0000 4299.1012 -15530.8251 309.8770 -15512.2816 -15513.1302 312.1512 PRESSURE: 363150 0 0 0 0 0 0 0 0 0 GPRESSURE: 363150 0 0 0 0 0 0 0 0 0 PRESSAVG: 363150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363150 0 0 0 0 0 0 0 0 0 ENERGY: 363150 246.0610 704.3879 300.0506 33.4566 -22892.3568 1669.7894 6.3283 0.0000 4401.2670 -15531.0161 317.2410 -15512.4210 -15513.5489 314.9776 PRESSURE: 363200 0 0 0 0 0 0 0 0 0 GPRESSURE: 363200 0 0 0 0 0 0 0 0 0 PRESSAVG: 363200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363200 0 0 0 0 0 0 0 0 0 ENERGY: 363200 250.1316 682.3587 305.3534 38.5050 -22928.5731 1723.0877 3.6551 0.0000 4393.7388 -15531.7429 316.6984 -15513.3283 -15513.3402 317.0532 PRESSURE: 363250 0 0 0 0 0 0 0 0 0 GPRESSURE: 363250 0 0 0 0 0 0 0 0 0 PRESSAVG: 363250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363250 0 0 0 0 0 0 0 0 0 ENERGY: 363250 243.7612 700.6819 287.0254 41.6055 -22688.4532 1523.2332 1.8696 0.0000 4358.5815 -15531.6950 314.1643 -15513.4629 -15513.3480 314.5729 PRESSURE: 363300 0 0 0 0 0 0 0 0 0 GPRESSURE: 363300 0 0 0 0 0 0 0 0 0 PRESSAVG: 363300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363300 0 0 0 0 0 0 0 0 0 ENERGY: 363300 252.9163 699.2609 301.1942 35.5253 -22853.1216 1654.6713 2.7080 0.0000 4374.9939 -15531.8516 315.3473 -15513.4464 -15513.9494 316.6114 PRESSURE: 363350 0 0 0 0 0 0 0 0 0 GPRESSURE: 363350 0 0 0 0 0 0 0 0 0 PRESSAVG: 363350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363350 0 0 0 0 0 0 0 0 0 ENERGY: 363350 245.0878 698.7943 280.6599 36.7097 -22838.6402 1707.9677 4.3811 0.0000 4332.0169 -15533.0227 312.2495 -15514.9530 -15513.5845 317.7229 PRESSURE: 363400 0 0 0 0 0 0 0 0 0 GPRESSURE: 363400 0 0 0 0 0 0 0 0 0 PRESSAVG: 363400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363400 0 0 0 0 0 0 0 0 0 ENERGY: 363400 228.0135 733.1437 292.2729 47.6499 -22858.1268 1693.1278 3.0190 0.0000 4329.2223 -15531.6776 312.0481 -15513.2469 -15513.6865 315.4358 PRESSURE: 363450 0 0 0 0 0 0 0 0 0 GPRESSURE: 363450 0 0 0 0 0 0 0 0 0 PRESSAVG: 363450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363450 0 0 0 0 0 0 0 0 0 ENERGY: 363450 237.2416 726.6855 284.3430 43.2544 -22890.7140 1648.4779 4.2679 0.0000 4413.1943 -15533.2493 318.1008 -15515.2183 -15513.9717 315.9046 PRESSURE: 363500 0 0 0 0 0 0 0 0 0 GPRESSURE: 363500 0 0 0 0 0 0 0 0 0 PRESSAVG: 363500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363500 0 0 0 0 0 0 0 0 0 TIMING: 363500 CPU: 51623.5, 0.141448/step Wall: 51680.3, 0.141428/step, 5.36247 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 363500 258.0095 751.8971 301.5982 35.2786 -22905.2366 1679.7969 4.1323 0.0000 4344.1959 -15530.3282 313.1274 -15511.2140 -15513.9369 315.2938 PRESSURE: 363550 0 0 0 0 0 0 0 0 0 GPRESSURE: 363550 0 0 0 0 0 0 0 0 0 PRESSAVG: 363550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363550 0 0 0 0 0 0 0 0 0 ENERGY: 363550 229.4441 699.9238 300.5187 36.7847 -22711.4252 1556.6583 5.0514 0.0000 4350.0542 -15532.9901 313.5496 -15514.8429 -15513.5234 314.0891 PRESSURE: 363600 0 0 0 0 0 0 0 0 0 GPRESSURE: 363600 0 0 0 0 0 0 0 0 0 PRESSAVG: 363600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363600 0 0 0 0 0 0 0 0 0 ENERGY: 363600 239.8809 718.3054 299.2054 45.7712 -22896.6505 1695.6155 2.4565 0.0000 4363.7454 -15531.6703 314.5365 -15513.0056 -15513.2866 312.8090 PRESSURE: 363650 0 0 0 0 0 0 0 0 0 GPRESSURE: 363650 0 0 0 0 0 0 0 0 0 PRESSAVG: 363650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363650 0 0 0 0 0 0 0 0 0 ENERGY: 363650 241.9520 708.6137 292.3769 38.5334 -22870.9096 1737.5690 6.5307 0.0000 4312.4075 -15532.9263 310.8361 -15514.4733 -15513.9124 313.4906 PRESSURE: 363700 0 0 0 0 0 0 0 0 0 GPRESSURE: 363700 0 0 0 0 0 0 0 0 0 PRESSAVG: 363700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363700 0 0 0 0 0 0 0 0 0 ENERGY: 363700 242.6616 706.0264 308.7713 45.6449 -22758.3219 1601.1375 7.1575 0.0000 4316.4493 -15530.4735 311.1274 -15511.4435 -15513.7171 313.2285 PRESSURE: 363750 0 0 0 0 0 0 0 0 0 GPRESSURE: 363750 0 0 0 0 0 0 0 0 0 PRESSAVG: 363750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363750 0 0 0 0 0 0 0 0 0 ENERGY: 363750 238.0955 742.8921 294.5055 44.3650 -22823.5658 1688.7609 3.7159 0.0000 4281.0852 -15530.1456 308.5784 -15511.1418 -15513.1627 313.0651 PRESSURE: 363800 0 0 0 0 0 0 0 0 0 GPRESSURE: 363800 0 0 0 0 0 0 0 0 0 PRESSAVG: 363800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363800 0 0 0 0 0 0 0 0 0 ENERGY: 363800 223.4993 708.5048 294.2959 41.7757 -22704.9294 1544.9966 4.7139 0.0000 4354.1012 -15533.0420 313.8414 -15515.1576 -15513.4311 312.4146 PRESSURE: 363850 0 0 0 0 0 0 0 0 0 GPRESSURE: 363850 0 0 0 0 0 0 0 0 0 PRESSAVG: 363850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363850 0 0 0 0 0 0 0 0 0 ENERGY: 363850 245.5294 718.6853 286.8731 42.0179 -22835.1772 1689.5325 3.6016 0.0000 4318.9621 -15529.9755 311.3085 -15510.8423 -15513.3802 312.3895 PRESSURE: 363900 0 0 0 0 0 0 0 0 0 GPRESSURE: 363900 0 0 0 0 0 0 0 0 0 PRESSAVG: 363900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363900 0 0 0 0 0 0 0 0 0 ENERGY: 363900 233.3127 733.3280 288.6123 46.2313 -22671.6225 1526.0430 1.4229 0.0000 4309.6842 -15532.9880 310.6398 -15515.1170 -15513.4333 311.2953 PRESSURE: 363950 0 0 0 0 0 0 0 0 0 GPRESSURE: 363950 0 0 0 0 0 0 0 0 0 PRESSAVG: 363950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363950 0 0 0 0 0 0 0 0 0 ENERGY: 363950 255.5871 712.1568 301.2628 36.0403 -22732.3085 1583.7712 3.3975 0.0000 4308.9009 -15531.1918 310.5833 -15512.6084 -15513.6416 312.2965 PRESSURE: 364000 0 0 0 0 0 0 0 0 0 GPRESSURE: 364000 0 0 0 0 0 0 0 0 0 PRESSAVG: 364000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364000 0 0 0 0 0 0 0 0 0 TIMING: 364000 CPU: 51694.2, 0.141417/step Wall: 51751, 0.141397/step, 5.34165 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 364000 250.6494 755.6061 295.7246 37.3262 -22911.5662 1663.9727 6.2545 0.0000 4370.5728 -15531.4599 315.0286 -15512.4265 -15513.9238 313.3776 PRESSURE: 364050 0 0 0 0 0 0 0 0 0 GPRESSURE: 364050 0 0 0 0 0 0 0 0 0 PRESSAVG: 364050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364050 0 0 0 0 0 0 0 0 0 ENERGY: 364050 244.8777 722.5555 298.2135 42.6649 -22913.6073 1672.2781 4.7978 0.0000 4395.5850 -15532.6349 316.8315 -15513.8637 -15514.2481 314.4281 PRESSURE: 364100 0 0 0 0 0 0 0 0 0 GPRESSURE: 364100 0 0 0 0 0 0 0 0 0 PRESSAVG: 364100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364100 0 0 0 0 0 0 0 0 0 ENERGY: 364100 235.4648 714.5642 284.3906 38.0127 -23021.8465 1787.1263 3.0358 0.0000 4424.9859 -15534.2665 318.9507 -15516.1146 -15514.0175 317.8912 PRESSURE: 364150 0 0 0 0 0 0 0 0 0 GPRESSURE: 364150 0 0 0 0 0 0 0 0 0 PRESSAVG: 364150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364150 0 0 0 0 0 0 0 0 0 ENERGY: 364150 223.2652 765.3047 298.3818 40.9312 -22848.9932 1628.1786 10.6154 0.0000 4350.5569 -15531.7594 313.5859 -15512.8431 -15513.3390 316.8701 PRESSURE: 364200 0 0 0 0 0 0 0 0 0 GPRESSURE: 364200 0 0 0 0 0 0 0 0 0 PRESSAVG: 364200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364200 0 0 0 0 0 0 0 0 0 ENERGY: 364200 227.1644 749.9888 290.2219 52.5400 -22680.4785 1533.7891 4.3256 0.0000 4290.9135 -15531.5353 309.2868 -15512.7226 -15512.9940 313.1036 PRESSURE: 364250 0 0 0 0 0 0 0 0 0 GPRESSURE: 364250 0 0 0 0 0 0 0 0 0 PRESSAVG: 364250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364250 0 0 0 0 0 0 0 0 0 ENERGY: 364250 268.7367 742.0422 300.7225 40.2780 -22798.8475 1598.6223 5.8416 0.0000 4313.1105 -15529.4938 310.8868 -15510.0981 -15513.1548 314.5200 PRESSURE: 364300 0 0 0 0 0 0 0 0 0 GPRESSURE: 364300 0 0 0 0 0 0 0 0 0 PRESSAVG: 364300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364300 0 0 0 0 0 0 0 0 0 ENERGY: 364300 234.8598 693.0048 304.2878 39.6766 -22859.5243 1723.7526 4.3305 0.0000 4327.9176 -15531.6947 311.9540 -15513.0366 -15513.0556 314.2441 PRESSURE: 364350 0 0 0 0 0 0 0 0 0 GPRESSURE: 364350 0 0 0 0 0 0 0 0 0 PRESSAVG: 364350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364350 0 0 0 0 0 0 0 0 0 ENERGY: 364350 232.0079 710.9575 301.6385 35.9840 -22757.2983 1543.2852 5.7166 0.0000 4396.0337 -15531.6749 316.8638 -15513.2802 -15513.0551 316.2182 PRESSURE: 364400 0 0 0 0 0 0 0 0 0 GPRESSURE: 364400 0 0 0 0 0 0 0 0 0 PRESSAVG: 364400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364400 0 0 0 0 0 0 0 0 0 ENERGY: 364400 229.7974 758.4649 294.5690 46.8536 -22721.6408 1533.6119 5.0996 0.0000 4321.8584 -15531.3859 311.5173 -15512.7858 -15513.3665 314.3916 PRESSURE: 364450 0 0 0 0 0 0 0 0 0 GPRESSURE: 364450 0 0 0 0 0 0 0 0 0 PRESSAVG: 364450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364450 0 0 0 0 0 0 0 0 0 ENERGY: 364450 242.8017 703.7240 293.9654 45.1899 -22808.5601 1598.5141 5.1226 0.0000 4386.6328 -15532.6096 316.1862 -15514.1039 -15513.5815 311.2754 PRESSURE: 364500 0 0 0 0 0 0 0 0 0 GPRESSURE: 364500 0 0 0 0 0 0 0 0 0 PRESSAVG: 364500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364500 0 0 0 0 0 0 0 0 0 TIMING: 364500 CPU: 51765.2, 0.141986/step Wall: 51822.4, 0.142635/step, 5.36861 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 364500 227.5164 700.8550 296.3325 53.7842 -22819.4491 1661.2204 3.6738 0.0000 4343.6353 -15532.4315 313.0870 -15513.8097 -15513.4677 313.8460 PRESSURE: 364550 0 0 0 0 0 0 0 0 0 GPRESSURE: 364550 0 0 0 0 0 0 0 0 0 PRESSAVG: 364550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364550 0 0 0 0 0 0 0 0 0 ENERGY: 364550 237.2013 747.0733 296.1188 41.5003 -22754.7370 1558.1563 1.7438 0.0000 4341.6703 -15531.2729 312.9453 -15512.4377 -15513.5388 313.6257 PRESSURE: 364600 0 0 0 0 0 0 0 0 0 GPRESSURE: 364600 0 0 0 0 0 0 0 0 0 PRESSAVG: 364600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364600 0 0 0 0 0 0 0 0 0 ENERGY: 364600 236.3021 707.4056 291.9480 44.0124 -22741.4930 1587.2433 5.1370 0.0000 4337.6121 -15531.8324 312.6528 -15513.4971 -15513.2826 313.4354 PRESSURE: 364650 0 0 0 0 0 0 0 0 0 GPRESSURE: 364650 0 0 0 0 0 0 0 0 0 PRESSAVG: 364650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364650 0 0 0 0 0 0 0 0 0 ENERGY: 364650 229.8896 712.1624 295.6280 38.4317 -22849.2863 1630.2432 2.9503 0.0000 4407.4566 -15532.5245 317.6872 -15514.3830 -15513.4032 315.7995 PRESSURE: 364700 0 0 0 0 0 0 0 0 0 GPRESSURE: 364700 0 0 0 0 0 0 0 0 0 PRESSAVG: 364700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364700 0 0 0 0 0 0 0 0 0 ENERGY: 364700 248.9610 670.9074 296.5013 40.1342 -22746.9671 1587.9400 2.2682 0.0000 4367.0839 -15533.1712 314.7771 -15515.2714 -15513.3535 314.2224 PRESSURE: 364750 0 0 0 0 0 0 0 0 0 GPRESSURE: 364750 0 0 0 0 0 0 0 0 0 PRESSAVG: 364750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364750 0 0 0 0 0 0 0 0 0 ENERGY: 364750 252.3574 694.7906 295.7256 48.2552 -22687.3633 1536.4872 3.8709 0.0000 4325.0059 -15530.8705 311.7442 -15512.1881 -15513.3582 312.4680 PRESSURE: 364800 0 0 0 0 0 0 0 0 0 GPRESSURE: 364800 0 0 0 0 0 0 0 0 0 PRESSAVG: 364800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364800 0 0 0 0 0 0 0 0 0 ENERGY: 364800 235.1947 748.7351 291.9101 45.6214 -22763.4570 1600.9132 1.3061 0.0000 4307.3641 -15532.4124 310.4726 -15513.9783 -15513.8720 312.5393 PRESSURE: 364850 0 0 0 0 0 0 0 0 0 GPRESSURE: 364850 0 0 0 0 0 0 0 0 0 PRESSAVG: 364850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364850 0 0 0 0 0 0 0 0 0 ENERGY: 364850 247.1394 723.5294 299.1885 47.2347 -22759.0070 1561.2600 2.9256 0.0000 4345.7290 -15532.0004 313.2379 -15513.3980 -15513.4917 313.3402 PRESSURE: 364900 0 0 0 0 0 0 0 0 0 GPRESSURE: 364900 0 0 0 0 0 0 0 0 0 PRESSAVG: 364900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364900 0 0 0 0 0 0 0 0 0 ENERGY: 364900 238.7320 696.6782 299.9652 43.0130 -22845.7575 1587.7297 4.7123 0.0000 4441.1532 -15533.7738 320.1160 -15515.5074 -15514.0819 313.7594 PRESSURE: 364950 0 0 0 0 0 0 0 0 0 GPRESSURE: 364950 0 0 0 0 0 0 0 0 0 PRESSAVG: 364950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364950 0 0 0 0 0 0 0 0 0 ENERGY: 364950 242.7265 700.5532 283.5116 44.0102 -22770.7463 1583.6720 2.7535 0.0000 4379.6893 -15533.8300 315.6857 -15515.5956 -15513.7089 313.6376 PRESSURE: 365000 0 0 0 0 0 0 0 0 0 GPRESSURE: 365000 0 0 0 0 0 0 0 0 0 PRESSAVG: 365000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365000 0 0 0 0 0 0 0 0 0 TIMING: 365000 CPU: 51836.3, 0.142134/step Wall: 51893.4, 0.14212/step, 5.32951 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 365000 242.8403 696.1520 300.6497 49.1744 -22781.7632 1606.5037 2.9460 0.0000 4351.3238 -15532.1734 313.6412 -15513.3553 -15513.5055 312.9224 PRESSURE: 365050 0 0 0 0 0 0 0 0 0 GPRESSURE: 365050 0 0 0 0 0 0 0 0 0 PRESSAVG: 365050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365050 0 0 0 0 0 0 0 0 0 ENERGY: 365050 238.3777 728.1993 286.0785 42.4484 -22778.1359 1623.8415 1.8559 0.0000 4326.0300 -15531.3047 311.8180 -15512.3410 -15513.5668 312.1612 PRESSURE: 365100 0 0 0 0 0 0 0 0 0 GPRESSURE: 365100 0 0 0 0 0 0 0 0 0 PRESSAVG: 365100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365100 0 0 0 0 0 0 0 0 0 ENERGY: 365100 223.9205 722.2188 298.7559 31.7236 -22799.6308 1619.0413 3.9854 0.0000 4368.0301 -15531.9553 314.8453 -15513.2062 -15513.1214 315.4343 PRESSURE: 365150 0 0 0 0 0 0 0 0 0 GPRESSURE: 365150 0 0 0 0 0 0 0 0 0 PRESSAVG: 365150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365150 0 0 0 0 0 0 0 0 0 ENERGY: 365150 230.4338 740.0002 284.4337 38.3981 -22908.0795 1647.5948 3.4649 0.0000 4431.4537 -15532.3003 319.4169 -15513.4452 -15513.8588 317.2279 PRESSURE: 365200 0 0 0 0 0 0 0 0 0 GPRESSURE: 365200 0 0 0 0 0 0 0 0 0 PRESSAVG: 365200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365200 0 0 0 0 0 0 0 0 0 ENERGY: 365200 236.3265 705.2209 292.5696 40.9902 -22814.9361 1636.5344 2.4068 0.0000 4367.9796 -15532.9080 314.8417 -15514.3942 -15513.5010 318.0840 PRESSURE: 365250 0 0 0 0 0 0 0 0 0 GPRESSURE: 365250 0 0 0 0 0 0 0 0 0 PRESSAVG: 365250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365250 0 0 0 0 0 0 0 0 0 ENERGY: 365250 242.5894 704.1545 289.2845 36.5255 -22720.9941 1513.0499 7.9053 0.0000 4394.7974 -15532.6876 316.7747 -15514.0960 -15513.3622 314.1770 PRESSURE: 365300 0 0 0 0 0 0 0 0 0 GPRESSURE: 365300 0 0 0 0 0 0 0 0 0 PRESSAVG: 365300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365300 0 0 0 0 0 0 0 0 0 ENERGY: 365300 247.8200 715.2964 301.9317 43.2552 -22610.0309 1470.0192 6.4153 0.0000 4294.1873 -15531.1058 309.5228 -15511.9577 -15513.4183 314.0198 PRESSURE: 365350 0 0 0 0 0 0 0 0 0 GPRESSURE: 365350 0 0 0 0 0 0 0 0 0 PRESSAVG: 365350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365350 0 0 0 0 0 0 0 0 0 ENERGY: 365350 255.0788 702.8971 290.5613 42.2350 -22827.7647 1630.8629 3.9005 0.0000 4369.9604 -15532.2687 314.9845 -15513.5148 -15513.4960 313.3592 PRESSURE: 365400 0 0 0 0 0 0 0 0 0 GPRESSURE: 365400 0 0 0 0 0 0 0 0 0 PRESSAVG: 365400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365400 0 0 0 0 0 0 0 0 0 ENERGY: 365400 231.4439 746.2356 285.2699 45.9635 -22909.5544 1672.7446 3.7431 0.0000 4392.1505 -15532.0032 316.5839 -15513.2335 -15513.2967 316.2216 PRESSURE: 365450 0 0 0 0 0 0 0 0 0 GPRESSURE: 365450 0 0 0 0 0 0 0 0 0 PRESSAVG: 365450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365450 0 0 0 0 0 0 0 0 0 ENERGY: 365450 219.4102 700.9843 308.4495 52.0375 -22800.8247 1562.5002 8.1634 0.0000 4416.2547 -15533.0251 318.3213 -15514.7595 -15513.3040 317.6637 PRESSURE: 365500 0 0 0 0 0 0 0 0 0 GPRESSURE: 365500 0 0 0 0 0 0 0 0 0 PRESSAVG: 365500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365500 0 0 0 0 0 0 0 0 0 TIMING: 365500 CPU: 51907.5, 0.142366/step Wall: 51964.6, 0.142346/step, 5.31821 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 365500 235.5947 756.3297 289.9899 45.0781 -22686.1721 1496.8113 5.6040 0.0000 4325.8114 -15530.9531 311.8022 -15512.0787 -15513.6139 313.0374 PRESSURE: 365550 0 0 0 0 0 0 0 0 0 GPRESSURE: 365550 0 0 0 0 0 0 0 0 0 PRESSAVG: 365550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365550 0 0 0 0 0 0 0 0 0 ENERGY: 365550 244.3584 727.3912 297.5798 40.6360 -22868.8326 1708.9190 2.4096 0.0000 4314.8826 -15532.6559 311.0145 -15514.1971 -15513.7018 310.9005 PRESSURE: 365600 0 0 0 0 0 0 0 0 0 GPRESSURE: 365600 0 0 0 0 0 0 0 0 0 PRESSAVG: 365600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365600 0 0 0 0 0 0 0 0 0 ENERGY: 365600 225.6473 702.9662 295.6681 49.3052 -22758.4017 1610.0887 4.2561 0.0000 4338.9419 -15531.5282 312.7487 -15512.7505 -15513.1390 312.5296 PRESSURE: 365650 0 0 0 0 0 0 0 0 0 GPRESSURE: 365650 0 0 0 0 0 0 0 0 0 PRESSAVG: 365650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365650 0 0 0 0 0 0 0 0 0 ENERGY: 365650 226.6644 704.4675 278.0171 41.5682 -22805.3464 1632.9649 4.4999 0.0000 4383.9779 -15533.1866 315.9948 -15514.9271 -15513.6317 314.6482 PRESSURE: 365700 0 0 0 0 0 0 0 0 0 GPRESSURE: 365700 0 0 0 0 0 0 0 0 0 PRESSAVG: 365700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365700 0 0 0 0 0 0 0 0 0 ENERGY: 365700 257.7886 694.3678 288.6798 41.7601 -22835.7823 1677.4471 2.8946 0.0000 4340.9117 -15531.9326 312.8907 -15513.2500 -15513.3646 315.2919 PRESSURE: 365750 0 0 0 0 0 0 0 0 0 GPRESSURE: 365750 0 0 0 0 0 0 0 0 0 PRESSAVG: 365750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365750 0 0 0 0 0 0 0 0 0 ENERGY: 365750 255.8278 745.5727 290.3442 42.1778 -22648.3752 1553.2344 4.3424 0.0000 4228.0130 -15528.8629 304.7530 -15509.2859 -15512.9361 312.5925 PRESSURE: 365800 0 0 0 0 0 0 0 0 0 GPRESSURE: 365800 0 0 0 0 0 0 0 0 0 PRESSAVG: 365800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365800 0 0 0 0 0 0 0 0 0 ENERGY: 365800 242.4930 700.6663 295.4771 40.0523 -22819.7330 1621.4743 3.5696 0.0000 4383.5523 -15532.4482 315.9642 -15513.8625 -15513.7835 313.5550 PRESSURE: 365850 0 0 0 0 0 0 0 0 0 GPRESSURE: 365850 0 0 0 0 0 0 0 0 0 PRESSAVG: 365850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365850 0 0 0 0 0 0 0 0 0 ENERGY: 365850 246.4755 693.2648 310.6868 40.4836 -22783.0145 1640.4351 3.8451 0.0000 4315.8590 -15531.9646 311.0849 -15513.1778 -15513.4268 312.5489 PRESSURE: 365900 0 0 0 0 0 0 0 0 0 GPRESSURE: 365900 0 0 0 0 0 0 0 0 0 PRESSAVG: 365900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365900 0 0 0 0 0 0 0 0 0 ENERGY: 365900 261.2243 697.8211 275.5156 40.3668 -22873.3818 1689.3213 4.1558 0.0000 4372.1979 -15532.7789 315.1457 -15514.3788 -15513.4347 313.4894 PRESSURE: 365950 0 0 0 0 0 0 0 0 0 GPRESSURE: 365950 0 0 0 0 0 0 0 0 0 PRESSAVG: 365950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365950 0 0 0 0 0 0 0 0 0 ENERGY: 365950 248.8424 715.2992 311.3088 37.4345 -22866.6884 1694.3932 2.7807 0.0000 4325.1460 -15531.4835 311.7543 -15512.8441 -15513.0218 314.1106 PRESSURE: 366000 0 0 0 0 0 0 0 0 0 GPRESSURE: 366000 0 0 0 0 0 0 0 0 0 PRESSAVG: 366000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366000 0 0 0 0 0 0 0 0 0 TIMING: 366000 CPU: 51978.2, 0.141397/step Wall: 52035.3, 0.141388/step, 5.26279 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 366000 249.1939 742.9897 292.1354 33.8705 -22663.2779 1456.5149 7.8541 0.0000 4348.6406 -15532.0788 313.4478 -15513.8169 -15513.5922 313.0982 PRESSURE: 366050 0 0 0 0 0 0 0 0 0 GPRESSURE: 366050 0 0 0 0 0 0 0 0 0 PRESSAVG: 366050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366050 0 0 0 0 0 0 0 0 0 ENERGY: 366050 233.6361 727.4877 310.4448 36.5278 -22659.6972 1524.8406 3.1729 0.0000 4290.9807 -15532.6066 309.2917 -15514.4709 -15513.7044 309.1372 PRESSURE: 366100 0 0 0 0 0 0 0 0 0 GPRESSURE: 366100 0 0 0 0 0 0 0 0 0 PRESSAVG: 366100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366100 0 0 0 0 0 0 0 0 0 ENERGY: 366100 256.4927 684.1023 311.1429 47.5221 -22635.3748 1499.1189 2.0412 0.0000 4304.5424 -15530.4123 310.2692 -15511.5565 -15513.2871 311.1404 PRESSURE: 366150 0 0 0 0 0 0 0 0 0 GPRESSURE: 366150 0 0 0 0 0 0 0 0 0 PRESSAVG: 366150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366150 0 0 0 0 0 0 0 0 0 ENERGY: 366150 249.7939 702.8052 316.5720 42.0154 -22669.6510 1517.3659 5.9918 0.0000 4302.9172 -15532.1896 310.1520 -15513.8216 -15513.5310 313.0836 PRESSURE: 366200 0 0 0 0 0 0 0 0 0 GPRESSURE: 366200 0 0 0 0 0 0 0 0 0 PRESSAVG: 366200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366200 0 0 0 0 0 0 0 0 0 ENERGY: 366200 218.3840 720.2541 302.2840 39.2185 -22817.8823 1656.7970 4.1041 0.0000 4344.9454 -15531.8952 313.1814 -15513.4730 -15513.1620 312.6999 PRESSURE: 366250 0 0 0 0 0 0 0 0 0 GPRESSURE: 366250 0 0 0 0 0 0 0 0 0 PRESSAVG: 366250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366250 0 0 0 0 0 0 0 0 0 ENERGY: 366250 247.0086 739.9242 299.4484 36.6931 -22794.3213 1588.3501 6.2007 0.0000 4346.1383 -15530.5580 313.2674 -15511.4712 -15513.5225 314.3726 PRESSURE: 366300 0 0 0 0 0 0 0 0 0 GPRESSURE: 366300 0 0 0 0 0 0 0 0 0 PRESSAVG: 366300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366300 0 0 0 0 0 0 0 0 0 ENERGY: 366300 236.7849 684.5977 281.9495 39.7995 -22860.9726 1670.7730 2.9027 0.0000 4410.7488 -15533.4166 317.9245 -15515.2046 -15513.8712 314.4128 PRESSURE: 366350 0 0 0 0 0 0 0 0 0 GPRESSURE: 366350 0 0 0 0 0 0 0 0 0 PRESSAVG: 366350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366350 0 0 0 0 0 0 0 0 0 ENERGY: 366350 230.6255 708.2985 293.3903 36.7526 -22886.7331 1750.8445 5.3808 0.0000 4329.8471 -15531.5937 312.0931 -15512.9168 -15513.4345 316.0084 PRESSURE: 366400 0 0 0 0 0 0 0 0 0 GPRESSURE: 366400 0 0 0 0 0 0 0 0 0 PRESSAVG: 366400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366400 0 0 0 0 0 0 0 0 0 ENERGY: 366400 213.6018 712.0398 288.9191 39.2327 -22822.9299 1627.4773 3.0703 0.0000 4405.1429 -15533.4461 317.5204 -15515.5737 -15513.5005 316.5454 PRESSURE: 366450 0 0 0 0 0 0 0 0 0 GPRESSURE: 366450 0 0 0 0 0 0 0 0 0 PRESSAVG: 366450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366450 0 0 0 0 0 0 0 0 0 ENERGY: 366450 229.0469 710.2744 301.0792 42.7112 -22906.7277 1728.6190 5.9125 0.0000 4356.6441 -15532.4403 314.0246 -15514.2533 -15513.2092 315.1104 PRESSURE: 366500 0 0 0 0 0 0 0 0 0 GPRESSURE: 366500 0 0 0 0 0 0 0 0 0 PRESSAVG: 366500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366500 0 0 0 0 0 0 0 0 0 TIMING: 366500 CPU: 52048.8, 0.141191/step Wall: 52106.2, 0.141837/step, 5.25978 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 366500 248.7933 718.4760 313.1233 40.1318 -22899.8544 1681.4010 8.2172 0.0000 4357.8578 -15531.8541 314.1121 -15513.4794 -15513.5070 313.4423 PRESSURE: 366550 0 0 0 0 0 0 0 0 0 GPRESSURE: 366550 0 0 0 0 0 0 0 0 0 PRESSAVG: 366550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366550 0 0 0 0 0 0 0 0 0 ENERGY: 366550 241.9490 726.3262 284.4877 44.0537 -22878.1932 1693.8545 3.8816 0.0000 4352.0559 -15531.5846 313.6939 -15513.1596 -15513.5142 313.9042 PRESSURE: 366600 0 0 0 0 0 0 0 0 0 GPRESSURE: 366600 0 0 0 0 0 0 0 0 0 PRESSAVG: 366600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366600 0 0 0 0 0 0 0 0 0 ENERGY: 366600 219.6080 729.5800 300.2998 39.7951 -22698.8023 1515.8193 5.3536 0.0000 4355.9205 -15532.4260 313.9725 -15514.8579 -15513.0554 314.1111 PRESSURE: 366650 0 0 0 0 0 0 0 0 0 GPRESSURE: 366650 0 0 0 0 0 0 0 0 0 PRESSAVG: 366650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366650 0 0 0 0 0 0 0 0 0 ENERGY: 366650 216.2235 712.7017 315.9279 36.0163 -22933.9511 1713.8660 3.8115 0.0000 4403.2970 -15532.1072 317.3874 -15514.1813 -15513.9192 315.3780 PRESSURE: 366700 0 0 0 0 0 0 0 0 0 GPRESSURE: 366700 0 0 0 0 0 0 0 0 0 PRESSAVG: 366700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366700 0 0 0 0 0 0 0 0 0 ENERGY: 366700 252.6519 737.3199 300.7160 42.3301 -22887.5158 1704.2402 6.8843 0.0000 4312.3707 -15531.0027 310.8334 -15512.8156 -15513.4436 316.2435 PRESSURE: 366750 0 0 0 0 0 0 0 0 0 GPRESSURE: 366750 0 0 0 0 0 0 0 0 0 PRESSAVG: 366750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366750 0 0 0 0 0 0 0 0 0 ENERGY: 366750 220.0375 696.4045 304.0266 50.7702 -22823.3823 1686.7920 5.0444 0.0000 4328.0817 -15532.2255 311.9659 -15514.1683 -15514.0332 314.6828 PRESSURE: 366800 0 0 0 0 0 0 0 0 0 GPRESSURE: 366800 0 0 0 0 0 0 0 0 0 PRESSAVG: 366800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366800 0 0 0 0 0 0 0 0 0 ENERGY: 366800 230.4170 703.8312 306.3554 39.0338 -22725.1140 1606.4362 1.5392 0.0000 4305.9074 -15531.5938 310.3676 -15513.4804 -15513.2678 312.0140 PRESSURE: 366850 0 0 0 0 0 0 0 0 0 GPRESSURE: 366850 0 0 0 0 0 0 0 0 0 PRESSAVG: 366850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366850 0 0 0 0 0 0 0 0 0 ENERGY: 366850 216.6698 691.9249 287.4460 39.5904 -22676.8920 1565.1248 4.6639 0.0000 4339.4163 -15532.0558 312.7829 -15514.2151 -15513.3267 312.0048 PRESSURE: 366900 0 0 0 0 0 0 0 0 0 GPRESSURE: 366900 0 0 0 0 0 0 0 0 0 PRESSAVG: 366900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366900 0 0 0 0 0 0 0 0 0 ENERGY: 366900 228.1811 721.3345 304.5139 44.4952 -22870.8062 1638.2813 5.9948 0.0000 4397.0461 -15530.9593 316.9368 -15512.6516 -15513.9918 314.1170 PRESSURE: 366950 0 0 0 0 0 0 0 0 0 GPRESSURE: 366950 0 0 0 0 0 0 0 0 0 PRESSAVG: 366950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366950 0 0 0 0 0 0 0 0 0 ENERGY: 366950 230.0681 726.5478 300.5427 44.9990 -22840.2147 1688.7878 1.3082 0.0000 4317.9897 -15529.9714 311.2385 -15511.2080 -15513.5810 316.1286 PRESSURE: 367000 0 0 0 0 0 0 0 0 0 GPRESSURE: 367000 0 0 0 0 0 0 0 0 0 PRESSAVG: 367000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367000 0 0 0 0 0 0 0 0 0 TIMING: 367000 CPU: 52119.5, 0.141399/step Wall: 52176.9, 0.141378/step, 5.22314 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 367000 221.6187 703.4739 298.9595 48.3664 -22849.9624 1572.8998 5.1482 0.0000 4466.8904 -15532.6055 321.9711 -15514.5662 -15514.1445 315.5855 PRESSURE: 367050 0 0 0 0 0 0 0 0 0 GPRESSURE: 367050 0 0 0 0 0 0 0 0 0 PRESSAVG: 367050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367050 0 0 0 0 0 0 0 0 0 ENERGY: 367050 237.9356 693.6853 309.3026 38.1010 -22863.3681 1658.5630 4.9461 0.0000 4388.2511 -15532.5834 316.3029 -15514.5013 -15513.8426 316.0240 PRESSURE: 367100 0 0 0 0 0 0 0 0 0 GPRESSURE: 367100 0 0 0 0 0 0 0 0 0 PRESSAVG: 367100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367100 0 0 0 0 0 0 0 0 0 ENERGY: 367100 221.7960 738.8009 301.6920 36.4268 -22603.3925 1499.3793 6.1611 0.0000 4268.5658 -15530.5706 307.6760 -15512.1246 -15513.3451 315.0645 PRESSURE: 367150 0 0 0 0 0 0 0 0 0 GPRESSURE: 367150 0 0 0 0 0 0 0 0 0 PRESSAVG: 367150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367150 0 0 0 0 0 0 0 0 0 ENERGY: 367150 249.3664 729.1687 308.7253 32.0610 -22879.1764 1602.0101 9.7760 0.0000 4415.9239 -15532.1451 318.2975 -15513.7198 -15514.0364 315.3618 PRESSURE: 367200 0 0 0 0 0 0 0 0 0 GPRESSURE: 367200 0 0 0 0 0 0 0 0 0 PRESSAVG: 367200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367200 0 0 0 0 0 0 0 0 0 ENERGY: 367200 235.2385 723.1977 292.7291 35.5561 -22794.3608 1573.2924 8.1459 0.0000 4394.7607 -15531.4403 316.7721 -15512.8667 -15513.3256 316.7845 PRESSURE: 367250 0 0 0 0 0 0 0 0 0 GPRESSURE: 367250 0 0 0 0 0 0 0 0 0 PRESSAVG: 367250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367250 0 0 0 0 0 0 0 0 0 ENERGY: 367250 242.0923 715.2362 302.6596 37.6838 -22872.1587 1690.4896 4.2867 0.0000 4348.1326 -15531.5778 313.4111 -15513.0981 -15513.6002 316.6050 PRESSURE: 367300 0 0 0 0 0 0 0 0 0 GPRESSURE: 367300 0 0 0 0 0 0 0 0 0 PRESSAVG: 367300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367300 0 0 0 0 0 0 0 0 0 ENERGY: 367300 257.6760 701.8536 289.1531 39.5159 -22686.4733 1525.0375 6.1290 0.0000 4335.0153 -15532.0929 312.4656 -15513.7590 -15513.6088 313.4391 PRESSURE: 367350 0 0 0 0 0 0 0 0 0 GPRESSURE: 367350 0 0 0 0 0 0 0 0 0 PRESSAVG: 367350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367350 0 0 0 0 0 0 0 0 0 ENERGY: 367350 252.3866 706.4877 285.5459 41.0509 -22722.2648 1518.5086 6.0228 0.0000 4381.5075 -15530.7549 315.8168 -15512.0540 -15513.3114 315.9422 PRESSURE: 367400 0 0 0 0 0 0 0 0 0 GPRESSURE: 367400 0 0 0 0 0 0 0 0 0 PRESSAVG: 367400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367400 0 0 0 0 0 0 0 0 0 ENERGY: 367400 232.5709 649.6345 292.1268 39.2501 -22799.8736 1632.1352 3.8327 0.0000 4417.2636 -15533.0600 318.3941 -15515.1406 -15513.7475 314.8890 PRESSURE: 367450 0 0 0 0 0 0 0 0 0 GPRESSURE: 367450 0 0 0 0 0 0 0 0 0 PRESSAVG: 367450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367450 0 0 0 0 0 0 0 0 0 ENERGY: 367450 221.9165 712.9803 303.0383 45.4215 -22741.4646 1559.0523 2.7231 0.0000 4365.0727 -15531.2600 314.6322 -15512.8595 -15513.4342 316.2332 PRESSURE: 367500 0 0 0 0 0 0 0 0 0 GPRESSURE: 367500 0 0 0 0 0 0 0 0 0 PRESSAVG: 367500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367500 0 0 0 0 0 0 0 0 0 TIMING: 367500 CPU: 52190.4, 0.14194/step Wall: 52247.9, 0.141924/step, 5.22359 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 367500 232.2254 718.8411 300.8573 41.5931 -22898.0047 1569.9761 3.8137 0.0000 4497.4852 -15533.2129 324.1764 -15515.2245 -15514.1642 315.9238 PRESSURE: 367550 0 0 0 0 0 0 0 0 0 GPRESSURE: 367550 0 0 0 0 0 0 0 0 0 PRESSAVG: 367550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367550 0 0 0 0 0 0 0 0 0 ENERGY: 367550 239.0163 688.9309 306.5693 46.1372 -22809.6529 1612.9196 1.4808 0.0000 4381.2824 -15533.3165 315.8006 -15515.3157 -15513.8911 315.7386 PRESSURE: 367600 0 0 0 0 0 0 0 0 0 GPRESSURE: 367600 0 0 0 0 0 0 0 0 0 PRESSAVG: 367600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367600 0 0 0 0 0 0 0 0 0 ENERGY: 367600 240.8200 703.4292 302.9798 42.2613 -22807.9552 1604.0031 3.9614 0.0000 4379.5476 -15530.9526 315.6755 -15512.1984 -15513.5843 314.5619 PRESSURE: 367650 0 0 0 0 0 0 0 0 0 GPRESSURE: 367650 0 0 0 0 0 0 0 0 0 PRESSAVG: 367650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367650 0 0 0 0 0 0 0 0 0 ENERGY: 367650 220.2578 746.0998 300.0244 40.2552 -22934.7628 1679.7582 2.6835 0.0000 4413.0590 -15532.6249 318.0910 -15514.3652 -15513.9215 315.4722 PRESSURE: 367700 0 0 0 0 0 0 0 0 0 GPRESSURE: 367700 0 0 0 0 0 0 0 0 0 PRESSAVG: 367700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367700 0 0 0 0 0 0 0 0 0 ENERGY: 367700 227.2972 710.3817 300.1519 41.3084 -22885.4467 1676.7842 2.2780 0.0000 4394.2253 -15533.0200 316.7335 -15514.7834 -15513.4575 318.8349 PRESSURE: 367750 0 0 0 0 0 0 0 0 0 GPRESSURE: 367750 0 0 0 0 0 0 0 0 0 PRESSAVG: 367750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367750 0 0 0 0 0 0 0 0 0 ENERGY: 367750 243.4405 725.0546 303.4564 46.5009 -22796.0514 1628.9233 5.6833 0.0000 4313.1067 -15529.8857 310.8865 -15510.8025 -15513.2321 316.1190 PRESSURE: 367800 0 0 0 0 0 0 0 0 0 GPRESSURE: 367800 0 0 0 0 0 0 0 0 0 PRESSAVG: 367800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367800 0 0 0 0 0 0 0 0 0 ENERGY: 367800 230.1569 688.1748 301.0174 44.4374 -22776.2271 1575.5549 5.4448 0.0000 4398.8588 -15532.5822 317.0675 -15514.2044 -15513.8102 316.6388 PRESSURE: 367850 0 0 0 0 0 0 0 0 0 GPRESSURE: 367850 0 0 0 0 0 0 0 0 0 PRESSAVG: 367850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367850 0 0 0 0 0 0 0 0 0 ENERGY: 367850 253.5336 701.6670 291.9298 39.0432 -22839.8526 1642.7080 5.9344 0.0000 4373.3668 -15531.6698 315.2300 -15513.0823 -15513.4198 315.9591 PRESSURE: 367900 0 0 0 0 0 0 0 0 0 GPRESSURE: 367900 0 0 0 0 0 0 0 0 0 PRESSAVG: 367900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367900 0 0 0 0 0 0 0 0 0 ENERGY: 367900 249.6246 699.2947 298.3916 42.6366 -22697.1591 1465.3699 7.1609 0.0000 4401.7233 -15532.9576 317.2739 -15514.9612 -15513.3474 314.2144 PRESSURE: 367950 0 0 0 0 0 0 0 0 0 GPRESSURE: 367950 0 0 0 0 0 0 0 0 0 PRESSAVG: 367950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367950 0 0 0 0 0 0 0 0 0 ENERGY: 367950 239.4515 710.1275 291.8725 47.9483 -22743.8740 1585.9863 3.4839 0.0000 4334.5246 -15530.4795 312.4303 -15511.7124 -15513.2040 313.9938 PRESSURE: 368000 0 0 0 0 0 0 0 0 0 GPRESSURE: 368000 0 0 0 0 0 0 0 0 0 PRESSAVG: 368000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368000 0 0 0 0 0 0 0 0 0 TIMING: 368000 CPU: 52261.6, 0.14222/step Wall: 52319, 0.142199/step, 5.21397 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 368000 212.6110 670.3910 290.3383 40.3083 -22825.4097 1608.6181 7.1240 0.0000 4462.2128 -15533.8063 321.6340 -15516.1485 -15513.5994 317.2284 PRESSURE: 368050 0 0 0 0 0 0 0 0 0 GPRESSURE: 368050 0 0 0 0 0 0 0 0 0 PRESSAVG: 368050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368050 0 0 0 0 0 0 0 0 0 ENERGY: 368050 252.1236 683.0547 298.1353 44.2139 -22804.3629 1618.2544 4.7378 0.0000 4372.7154 -15531.1278 315.1831 -15512.6261 -15513.7109 314.8304 PRESSURE: 368100 0 0 0 0 0 0 0 0 0 GPRESSURE: 368100 0 0 0 0 0 0 0 0 0 PRESSAVG: 368100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368100 0 0 0 0 0 0 0 0 0 ENERGY: 368100 231.2901 673.7183 303.6177 49.9481 -22807.3605 1683.0292 0.7711 0.0000 4332.8921 -15532.0939 312.3126 -15514.0360 -15513.5418 316.5835 PRESSURE: 368150 0 0 0 0 0 0 0 0 0 GPRESSURE: 368150 0 0 0 0 0 0 0 0 0 PRESSAVG: 368150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368150 0 0 0 0 0 0 0 0 0 ENERGY: 368150 232.8513 701.8105 304.6746 45.2851 -22818.0570 1557.9785 3.9311 0.0000 4441.0329 -15530.4930 320.1073 -15512.0429 -15513.2356 315.2472 PRESSURE: 368200 0 0 0 0 0 0 0 0 0 GPRESSURE: 368200 0 0 0 0 0 0 0 0 0 PRESSAVG: 368200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368200 0 0 0 0 0 0 0 0 0 ENERGY: 368200 225.9644 694.3422 293.1957 40.7248 -22806.4817 1701.5766 3.6214 0.0000 4315.6427 -15531.4138 311.0693 -15512.8167 -15513.9168 314.6744 PRESSURE: 368250 0 0 0 0 0 0 0 0 0 GPRESSURE: 368250 0 0 0 0 0 0 0 0 0 PRESSAVG: 368250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368250 0 0 0 0 0 0 0 0 0 ENERGY: 368250 229.3185 695.8630 298.4184 39.8146 -22699.2398 1609.9634 3.1607 0.0000 4291.1774 -15531.5237 309.3058 -15513.2442 -15513.1586 313.9589 PRESSURE: 368300 0 0 0 0 0 0 0 0 0 GPRESSURE: 368300 0 0 0 0 0 0 0 0 0 PRESSAVG: 368300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368300 0 0 0 0 0 0 0 0 0 ENERGY: 368300 225.2373 675.1088 294.3598 41.2643 -22742.7341 1558.8070 8.0836 0.0000 4407.6113 -15532.2621 317.6983 -15514.1938 -15513.4673 315.3524 PRESSURE: 368350 0 0 0 0 0 0 0 0 0 GPRESSURE: 368350 0 0 0 0 0 0 0 0 0 PRESSAVG: 368350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368350 0 0 0 0 0 0 0 0 0 ENERGY: 368350 238.9446 700.6086 304.4630 43.1424 -22762.7272 1581.2622 1.4676 0.0000 4361.5911 -15531.2479 314.3812 -15512.6793 -15513.6785 313.8023 PRESSURE: 368400 0 0 0 0 0 0 0 0 0 GPRESSURE: 368400 0 0 0 0 0 0 0 0 0 PRESSAVG: 368400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368400 0 0 0 0 0 0 0 0 0 ENERGY: 368400 259.9942 719.5810 278.5624 38.8435 -22669.6424 1530.0092 3.7261 0.0000 4307.2463 -15531.6798 310.4641 -15513.1587 -15513.7381 310.3496 PRESSURE: 368450 0 0 0 0 0 0 0 0 0 GPRESSURE: 368450 0 0 0 0 0 0 0 0 0 PRESSAVG: 368450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368450 0 0 0 0 0 0 0 0 0 ENERGY: 368450 247.8650 689.2393 276.5657 51.1044 -22804.9265 1625.2104 3.6382 0.0000 4379.2845 -15532.0190 315.6566 -15513.7672 -15513.3788 312.3753 PRESSURE: 368500 0 0 0 0 0 0 0 0 0 GPRESSURE: 368500 0 0 0 0 0 0 0 0 0 PRESSAVG: 368500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368500 0 0 0 0 0 0 0 0 0 TIMING: 368500 CPU: 52332.5, 0.141838/step Wall: 52390.2, 0.14248/step, 5.20447 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 368500 218.6353 691.5944 305.0716 41.5136 -22679.3302 1542.6712 4.1473 0.0000 4343.4300 -15532.2668 313.0722 -15513.9788 -15513.5115 314.3480 PRESSURE: 368550 0 0 0 0 0 0 0 0 0 GPRESSURE: 368550 0 0 0 0 0 0 0 0 0 PRESSAVG: 368550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368550 0 0 0 0 0 0 0 0 0 ENERGY: 368550 248.8350 685.8602 304.5692 40.0010 -22714.1419 1564.2418 2.8680 0.0000 4335.7445 -15532.0224 312.5182 -15513.7975 -15513.0169 312.8091 PRESSURE: 368600 0 0 0 0 0 0 0 0 0 GPRESSURE: 368600 0 0 0 0 0 0 0 0 0 PRESSAVG: 368600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368600 0 0 0 0 0 0 0 0 0 ENERGY: 368600 224.0045 715.8809 316.8711 37.3911 -22741.4423 1565.0236 3.9014 0.0000 4347.9092 -15530.4605 313.3950 -15511.6054 -15513.6012 316.0825 PRESSURE: 368650 0 0 0 0 0 0 0 0 0 GPRESSURE: 368650 0 0 0 0 0 0 0 0 0 PRESSAVG: 368650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368650 0 0 0 0 0 0 0 0 0 ENERGY: 368650 250.0022 698.3793 296.2258 35.5567 -22924.1084 1717.6690 5.4661 0.0000 4387.8872 -15532.9221 316.2766 -15514.9590 -15513.4572 317.4201 PRESSURE: 368700 0 0 0 0 0 0 0 0 0 GPRESSURE: 368700 0 0 0 0 0 0 0 0 0 PRESSAVG: 368700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368700 0 0 0 0 0 0 0 0 0 ENERGY: 368700 217.2155 723.0359 284.8529 38.3982 -22802.6215 1609.7512 6.7989 0.0000 4389.5385 -15533.0303 316.3957 -15514.7848 -15514.1623 315.1742 PRESSURE: 368750 0 0 0 0 0 0 0 0 0 GPRESSURE: 368750 0 0 0 0 0 0 0 0 0 PRESSAVG: 368750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368750 0 0 0 0 0 0 0 0 0 ENERGY: 368750 237.3896 688.7188 298.9128 38.7899 -22699.3169 1547.7599 2.7782 0.0000 4351.0302 -15533.9375 313.6200 -15516.1447 -15513.7300 314.1057 PRESSURE: 368800 0 0 0 0 0 0 0 0 0 GPRESSURE: 368800 0 0 0 0 0 0 0 0 0 PRESSAVG: 368800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368800 0 0 0 0 0 0 0 0 0 ENERGY: 368800 226.1657 730.1870 299.8529 45.0669 -22699.4728 1580.1178 4.0642 0.0000 4284.5697 -15529.4487 308.8296 -15510.2905 -15513.1738 312.2764 PRESSURE: 368850 0 0 0 0 0 0 0 0 0 GPRESSURE: 368850 0 0 0 0 0 0 0 0 0 PRESSAVG: 368850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368850 0 0 0 0 0 0 0 0 0 ENERGY: 368850 231.3769 700.8208 287.7426 41.0825 -22847.0079 1634.0009 4.1303 0.0000 4414.5493 -15533.3045 318.1984 -15515.2573 -15513.4600 316.7346 PRESSURE: 368900 0 0 0 0 0 0 0 0 0 GPRESSURE: 368900 0 0 0 0 0 0 0 0 0 PRESSAVG: 368900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368900 0 0 0 0 0 0 0 0 0 ENERGY: 368900 239.4660 717.4292 294.3817 38.0263 -22757.1332 1510.8001 2.0224 0.0000 4423.5375 -15531.4700 318.8463 -15512.9771 -15513.6308 315.6678 PRESSURE: 368950 0 0 0 0 0 0 0 0 0 GPRESSURE: 368950 0 0 0 0 0 0 0 0 0 PRESSAVG: 368950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368950 0 0 0 0 0 0 0 0 0 ENERGY: 368950 217.7847 711.4749 301.9147 44.5814 -22898.9001 1703.3894 2.1143 0.0000 4386.0607 -15531.5799 316.1450 -15513.0818 -15513.9805 315.0983 PRESSURE: 369000 0 0 0 0 0 0 0 0 0 GPRESSURE: 369000 0 0 0 0 0 0 0 0 0 PRESSAVG: 369000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369000 0 0 0 0 0 0 0 0 0 TIMING: 369000 CPU: 52403.6, 0.142308/step Wall: 52461.3, 0.142301/step, 5.17817 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 369000 242.2116 719.2069 286.4859 35.9551 -22912.9306 1634.2839 6.0153 0.0000 4455.7739 -15532.9980 321.1699 -15514.8850 -15514.0329 317.4684 PRESSURE: 369050 0 0 0 0 0 0 0 0 0 GPRESSURE: 369050 0 0 0 0 0 0 0 0 0 PRESSAVG: 369050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369050 0 0 0 0 0 0 0 0 0 ENERGY: 369050 225.0000 726.9821 285.1384 45.2299 -22843.9864 1645.3176 5.7868 0.0000 4378.9976 -15531.5339 315.6359 -15513.2690 -15513.4723 316.0372 PRESSURE: 369100 0 0 0 0 0 0 0 0 0 GPRESSURE: 369100 0 0 0 0 0 0 0 0 0 PRESSAVG: 369100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369100 0 0 0 0 0 0 0 0 0 ENERGY: 369100 222.5121 716.5298 290.8084 49.0109 -22736.8253 1529.0532 5.6348 0.0000 4391.4252 -15531.8510 316.5316 -15513.5848 -15513.5550 315.7408 PRESSURE: 369150 0 0 0 0 0 0 0 0 0 GPRESSURE: 369150 0 0 0 0 0 0 0 0 0 PRESSAVG: 369150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369150 0 0 0 0 0 0 0 0 0 ENERGY: 369150 226.0509 693.1482 305.2869 38.3342 -22784.5379 1620.1827 1.9825 0.0000 4367.8198 -15531.7327 314.8302 -15513.4711 -15513.6914 312.8383 PRESSURE: 369200 0 0 0 0 0 0 0 0 0 GPRESSURE: 369200 0 0 0 0 0 0 0 0 0 PRESSAVG: 369200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369200 0 0 0 0 0 0 0 0 0 ENERGY: 369200 217.8717 729.4525 300.0079 33.3876 -22647.7759 1529.6998 3.0477 0.0000 4301.9473 -15532.3614 310.0821 -15514.5289 -15513.4163 312.6049 PRESSURE: 369250 0 0 0 0 0 0 0 0 0 GPRESSURE: 369250 0 0 0 0 0 0 0 0 0 PRESSAVG: 369250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369250 0 0 0 0 0 0 0 0 0 ENERGY: 369250 231.6444 718.1963 289.9826 43.3772 -22697.0433 1553.2925 6.4429 0.0000 4322.4279 -15531.6794 311.5584 -15513.6736 -15513.6130 311.2130 PRESSURE: 369300 0 0 0 0 0 0 0 0 0 GPRESSURE: 369300 0 0 0 0 0 0 0 0 0 PRESSAVG: 369300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369300 0 0 0 0 0 0 0 0 0 ENERGY: 369300 230.4677 722.4123 294.2045 42.0057 -22743.8064 1601.5754 5.2282 0.0000 4317.4007 -15530.5120 311.1960 -15512.1183 -15513.3854 313.0768 PRESSURE: 369350 0 0 0 0 0 0 0 0 0 GPRESSURE: 369350 0 0 0 0 0 0 0 0 0 PRESSAVG: 369350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369350 0 0 0 0 0 0 0 0 0 ENERGY: 369350 245.1170 712.9555 289.5404 42.0457 -22717.2866 1570.4987 5.6970 0.0000 4319.6904 -15531.7420 311.3610 -15513.7652 -15513.6718 310.8435 PRESSURE: 369400 0 0 0 0 0 0 0 0 0 GPRESSURE: 369400 0 0 0 0 0 0 0 0 0 PRESSAVG: 369400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369400 0 0 0 0 0 0 0 0 0 ENERGY: 369400 234.0792 706.7651 294.7667 32.6678 -22637.2797 1527.4965 4.3728 0.0000 4306.2018 -15530.9299 310.3888 -15512.8472 -15513.2125 312.1032 PRESSURE: 369450 0 0 0 0 0 0 0 0 0 GPRESSURE: 369450 0 0 0 0 0 0 0 0 0 PRESSAVG: 369450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369450 0 0 0 0 0 0 0 0 0 ENERGY: 369450 213.9969 712.2148 303.6958 41.7337 -22901.0247 1640.9850 4.4382 0.0000 4452.0280 -15531.9323 320.8999 -15513.8985 -15513.7048 315.1547 PRESSURE: 369500 0 0 0 0 0 0 0 0 0 GPRESSURE: 369500 0 0 0 0 0 0 0 0 0 PRESSAVG: 369500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369500 0 0 0 0 0 0 0 0 0 TIMING: 369500 CPU: 52474.6, 0.142044/step Wall: 52532.4, 0.142025/step, 5.14842 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 369500 219.8332 733.0868 317.0100 49.9179 -22727.3297 1534.1506 2.0304 0.0000 4339.9965 -15531.3042 312.8247 -15513.1307 -15513.2617 315.7450 PRESSURE: 369550 0 0 0 0 0 0 0 0 0 GPRESSURE: 369550 0 0 0 0 0 0 0 0 0 PRESSAVG: 369550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369550 0 0 0 0 0 0 0 0 0 ENERGY: 369550 245.5745 686.9751 297.1252 39.3202 -22806.7716 1632.9937 1.6170 0.0000 4371.2805 -15531.8856 315.0796 -15513.7721 -15513.8110 314.3494 PRESSURE: 369600 0 0 0 0 0 0 0 0 0 GPRESSURE: 369600 0 0 0 0 0 0 0 0 0 PRESSAVG: 369600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369600 0 0 0 0 0 0 0 0 0 ENERGY: 369600 253.2159 725.1661 291.7756 38.5451 -22881.3527 1624.9443 3.4795 0.0000 4412.3078 -15531.9184 318.0369 -15513.8099 -15513.7395 314.2893 PRESSURE: 369650 0 0 0 0 0 0 0 0 0 GPRESSURE: 369650 0 0 0 0 0 0 0 0 0 PRESSAVG: 369650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369650 0 0 0 0 0 0 0 0 0 ENERGY: 369650 208.6081 721.8154 286.3929 41.3146 -22757.5278 1571.5710 3.0152 0.0000 4393.4220 -15531.3886 316.6756 -15513.1110 -15513.7218 317.0005 PRESSURE: 369700 0 0 0 0 0 0 0 0 0 GPRESSURE: 369700 0 0 0 0 0 0 0 0 0 PRESSAVG: 369700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369700 0 0 0 0 0 0 0 0 0 ENERGY: 369700 247.9258 691.6524 290.4893 32.8480 -22694.9717 1527.3587 4.0664 0.0000 4367.5926 -15533.0385 314.8138 -15515.4362 -15513.6488 313.6143 PRESSURE: 369750 0 0 0 0 0 0 0 0 0 GPRESSURE: 369750 0 0 0 0 0 0 0 0 0 PRESSAVG: 369750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369750 0 0 0 0 0 0 0 0 0 ENERGY: 369750 209.1795 691.5128 293.8827 45.2586 -22680.4837 1575.2528 2.1999 0.0000 4331.4102 -15531.7873 312.2058 -15513.7914 -15513.6222 313.6915 PRESSURE: 369800 0 0 0 0 0 0 0 0 0 GPRESSURE: 369800 0 0 0 0 0 0 0 0 0 PRESSAVG: 369800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369800 0 0 0 0 0 0 0 0 0 ENERGY: 369800 255.2528 714.0796 306.3825 38.8918 -22844.8904 1614.6013 4.8172 0.0000 4379.7945 -15531.0706 315.6933 -15512.6318 -15513.5663 315.6975 PRESSURE: 369850 0 0 0 0 0 0 0 0 0 GPRESSURE: 369850 0 0 0 0 0 0 0 0 0 PRESSAVG: 369850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369850 0 0 0 0 0 0 0 0 0 ENERGY: 369850 222.0741 699.8920 297.3391 40.5521 -22866.4707 1590.3605 5.3668 0.0000 4477.6926 -15533.1933 322.7498 -15515.0639 -15514.2914 316.2180 PRESSURE: 369900 0 0 0 0 0 0 0 0 0 GPRESSURE: 369900 0 0 0 0 0 0 0 0 0 PRESSAVG: 369900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369900 0 0 0 0 0 0 0 0 0 ENERGY: 369900 240.8248 709.7113 318.6498 37.3369 -22742.0279 1508.5912 4.6029 0.0000 4390.5342 -15531.7767 316.4674 -15513.2191 -15513.6808 316.2418 PRESSURE: 369950 0 0 0 0 0 0 0 0 0 GPRESSURE: 369950 0 0 0 0 0 0 0 0 0 PRESSAVG: 369950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369950 0 0 0 0 0 0 0 0 0 ENERGY: 369950 242.4908 711.7720 305.8672 42.3164 -22865.1669 1602.0304 3.8068 0.0000 4423.6743 -15533.2090 318.8561 -15515.2289 -15513.7858 315.1781 PRESSURE: 370000 0 0 0 0 0 0 0 0 0 GPRESSURE: 370000 0 0 0 0 0 0 0 0 0 PRESSAVG: 370000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370000 0 0 0 0 0 0 0 0 0 TIMING: 370000 CPU: 52545.9, 0.142588/step Wall: 52603.7, 0.142583/step, 5.14882 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 370000 235.9374 707.3621 319.4707 46.6519 -22875.0391 1675.0949 2.0866 0.0000 4355.8919 -15532.5435 313.9704 -15514.3645 -15513.6042 316.9361 PRESSURE: 370050 0 0 0 0 0 0 0 0 0 GPRESSURE: 370050 0 0 0 0 0 0 0 0 0 PRESSAVG: 370050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370050 0 0 0 0 0 0 0 0 0 ENERGY: 370050 228.6930 706.9353 306.5195 52.7662 -22779.9428 1624.5838 2.2491 0.0000 4326.5678 -15531.6279 311.8568 -15513.1831 -15513.5149 315.0007 PRESSURE: 370100 0 0 0 0 0 0 0 0 0 GPRESSURE: 370100 0 0 0 0 0 0 0 0 0 PRESSAVG: 370100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370100 0 0 0 0 0 0 0 0 0 ENERGY: 370100 263.9002 682.3279 303.9255 38.4261 -22949.4523 1708.7905 5.2176 0.0000 4414.3022 -15532.5624 318.1806 -15514.2299 -15513.5470 315.9308 PRESSURE: 370150 0 0 0 0 0 0 0 0 0 GPRESSURE: 370150 0 0 0 0 0 0 0 0 0 PRESSAVG: 370150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370150 0 0 0 0 0 0 0 0 0 ENERGY: 370150 242.5490 683.6227 315.7595 43.5889 -22734.6803 1506.7510 3.6246 0.0000 4406.1009 -15532.6835 317.5895 -15514.5510 -15513.7262 318.8485 PRESSURE: 370200 0 0 0 0 0 0 0 0 0 GPRESSURE: 370200 0 0 0 0 0 0 0 0 0 PRESSAVG: 370200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370200 0 0 0 0 0 0 0 0 0 ENERGY: 370200 232.3163 715.0193 313.5837 57.1050 -22731.7568 1584.5752 6.6242 0.0000 4290.4225 -15532.1105 309.2514 -15513.8007 -15513.8498 313.3645 PRESSURE: 370250 0 0 0 0 0 0 0 0 0 GPRESSURE: 370250 0 0 0 0 0 0 0 0 0 PRESSAVG: 370250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370250 0 0 0 0 0 0 0 0 0 ENERGY: 370250 238.3706 728.1107 309.4921 50.9158 -22751.0070 1573.6888 2.3654 0.0000 4316.9864 -15531.0773 311.1661 -15512.5749 -15513.2643 314.5916 PRESSURE: 370300 0 0 0 0 0 0 0 0 0 GPRESSURE: 370300 0 0 0 0 0 0 0 0 0 PRESSAVG: 370300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370300 0 0 0 0 0 0 0 0 0 ENERGY: 370300 250.5231 696.2100 293.2363 42.3374 -22783.4653 1538.4030 4.1110 0.0000 4426.8553 -15531.7893 319.0854 -15513.2798 -15514.3220 313.9161 PRESSURE: 370350 0 0 0 0 0 0 0 0 0 GPRESSURE: 370350 0 0 0 0 0 0 0 0 0 PRESSAVG: 370350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370350 0 0 0 0 0 0 0 0 0 ENERGY: 370350 230.6298 674.6914 309.0685 49.2863 -22704.0206 1485.7582 5.5707 0.0000 4416.4943 -15532.5214 318.3386 -15514.5792 -15513.5503 312.5998 PRESSURE: 370400 0 0 0 0 0 0 0 0 0 GPRESSURE: 370400 0 0 0 0 0 0 0 0 0 PRESSAVG: 370400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370400 0 0 0 0 0 0 0 0 0 ENERGY: 370400 253.5327 693.1123 307.1186 49.6149 -22847.9020 1649.6957 2.4834 0.0000 4360.0107 -15532.3338 314.2673 -15514.1438 -15513.6850 314.2641 PRESSURE: 370450 0 0 0 0 0 0 0 0 0 GPRESSURE: 370450 0 0 0 0 0 0 0 0 0 PRESSAVG: 370450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370450 0 0 0 0 0 0 0 0 0 ENERGY: 370450 246.2976 686.5278 306.0456 39.5526 -22789.6046 1624.6999 2.1738 0.0000 4351.2123 -15533.0951 313.6331 -15515.1191 -15513.7869 312.1806 PRESSURE: 370500 0 0 0 0 0 0 0 0 0 GPRESSURE: 370500 0 0 0 0 0 0 0 0 0 PRESSAVG: 370500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370500 0 0 0 0 0 0 0 0 0 TIMING: 370500 CPU: 52617.1, 0.142358/step Wall: 52675.1, 0.142973/step, 5.14305 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 370500 249.9740 700.7884 284.3056 39.7838 -22746.2781 1586.1574 3.0121 0.0000 4351.4042 -15530.8526 313.6470 -15512.0720 -15513.5051 313.8083 PRESSURE: 370550 0 0 0 0 0 0 0 0 0 GPRESSURE: 370550 0 0 0 0 0 0 0 0 0 PRESSAVG: 370550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370550 0 0 0 0 0 0 0 0 0 ENERGY: 370550 228.5010 718.9384 291.1185 40.9672 -22812.1747 1586.9645 4.3037 0.0000 4408.7723 -15532.6090 317.7820 -15514.4355 -15513.4790 316.5705 PRESSURE: 370600 0 0 0 0 0 0 0 0 0 GPRESSURE: 370600 0 0 0 0 0 0 0 0 0 PRESSAVG: 370600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370600 0 0 0 0 0 0 0 0 0 ENERGY: 370600 226.4186 687.9171 306.3119 51.9056 -22812.0573 1663.0999 1.7866 0.0000 4342.5370 -15532.0805 313.0078 -15513.9140 -15513.3716 313.1284 PRESSURE: 370650 0 0 0 0 0 0 0 0 0 GPRESSURE: 370650 0 0 0 0 0 0 0 0 0 PRESSAVG: 370650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370650 0 0 0 0 0 0 0 0 0 ENERGY: 370650 250.8925 675.5374 301.4450 41.3965 -22743.3780 1594.8824 1.5320 0.0000 4345.2648 -15532.4274 313.2044 -15514.4302 -15513.8443 311.6369 PRESSURE: 370700 0 0 0 0 0 0 0 0 0 GPRESSURE: 370700 0 0 0 0 0 0 0 0 0 PRESSAVG: 370700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370700 0 0 0 0 0 0 0 0 0 ENERGY: 370700 231.0728 669.7257 303.1741 45.9118 -22792.2535 1623.7186 0.8818 0.0000 4385.4214 -15532.3473 316.0989 -15514.3152 -15513.6077 313.1978 PRESSURE: 370750 0 0 0 0 0 0 0 0 0 GPRESSURE: 370750 0 0 0 0 0 0 0 0 0 PRESSAVG: 370750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370750 0 0 0 0 0 0 0 0 0 ENERGY: 370750 222.8013 692.4908 299.0882 46.2985 -22782.0696 1597.9445 2.9857 0.0000 4387.8166 -15532.6439 316.2715 -15514.6506 -15513.8170 314.1700 PRESSURE: 370800 0 0 0 0 0 0 0 0 0 GPRESSURE: 370800 0 0 0 0 0 0 0 0 0 PRESSAVG: 370800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370800 0 0 0 0 0 0 0 0 0 ENERGY: 370800 246.2387 694.6148 322.5059 41.8203 -22778.1188 1608.0046 3.7898 0.0000 4329.5743 -15531.5705 312.0735 -15513.3296 -15513.3500 314.2570 PRESSURE: 370850 0 0 0 0 0 0 0 0 0 GPRESSURE: 370850 0 0 0 0 0 0 0 0 0 PRESSAVG: 370850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370850 0 0 0 0 0 0 0 0 0 ENERGY: 370850 246.7995 694.8678 305.0348 44.0955 -22587.2460 1491.5699 7.1509 0.0000 4265.4810 -15532.2466 307.4537 -15514.2424 -15513.3882 309.7980 PRESSURE: 370900 0 0 0 0 0 0 0 0 0 GPRESSURE: 370900 0 0 0 0 0 0 0 0 0 PRESSAVG: 370900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370900 0 0 0 0 0 0 0 0 0 ENERGY: 370900 239.5400 700.1608 294.6213 37.7948 -22622.9873 1520.4853 4.1101 0.0000 4295.2652 -15531.0097 309.6005 -15512.5958 -15513.4151 311.1472 PRESSURE: 370950 0 0 0 0 0 0 0 0 0 GPRESSURE: 370950 0 0 0 0 0 0 0 0 0 PRESSAVG: 370950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370950 0 0 0 0 0 0 0 0 0 ENERGY: 370950 241.6959 725.8347 323.2561 46.3839 -22806.7026 1604.9328 4.4031 0.0000 4328.5013 -15531.6949 311.9961 -15513.3703 -15513.3471 311.5982 PRESSURE: 371000 0 0 0 0 0 0 0 0 0 GPRESSURE: 371000 0 0 0 0 0 0 0 0 0 PRESSAVG: 371000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371000 0 0 0 0 0 0 0 0 0 TIMING: 371000 CPU: 52688, 0.141784/step Wall: 52746, 0.141765/step, 5.0799 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 371000 231.8064 716.1742 307.5266 41.7965 -22618.1614 1519.1827 2.8331 0.0000 4269.0986 -15529.7434 307.7144 -15510.9041 -15513.2459 311.3817 PRESSURE: 371050 0 0 0 0 0 0 0 0 0 GPRESSURE: 371050 0 0 0 0 0 0 0 0 0 PRESSAVG: 371050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371050 0 0 0 0 0 0 0 0 0 ENERGY: 371050 228.9919 662.5983 305.9894 42.2672 -22782.6212 1643.3177 2.2685 0.0000 4364.5905 -15532.5978 314.5974 -15514.6340 -15513.6879 311.5060 PRESSURE: 371100 0 0 0 0 0 0 0 0 0 GPRESSURE: 371100 0 0 0 0 0 0 0 0 0 PRESSAVG: 371100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371100 0 0 0 0 0 0 0 0 0 ENERGY: 371100 225.4022 674.3924 302.2323 35.8847 -22782.8984 1666.9639 3.5041 0.0000 4342.8336 -15531.6853 313.0292 -15513.3945 -15513.7490 311.5261 PRESSURE: 371150 0 0 0 0 0 0 0 0 0 GPRESSURE: 371150 0 0 0 0 0 0 0 0 0 PRESSAVG: 371150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371150 0 0 0 0 0 0 0 0 0 ENERGY: 371150 231.0066 713.9142 290.8125 45.0760 -22784.2802 1565.1928 4.6027 0.0000 4402.7075 -15530.9680 317.3449 -15512.2060 -15513.6665 315.4553 PRESSURE: 371200 0 0 0 0 0 0 0 0 0 GPRESSURE: 371200 0 0 0 0 0 0 0 0 0 PRESSAVG: 371200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371200 0 0 0 0 0 0 0 0 0 ENERGY: 371200 226.9248 698.1404 298.3581 43.7299 -22793.5008 1611.5462 2.9131 0.0000 4381.0530 -15530.8352 315.7840 -15511.9521 -15513.2603 315.3546 PRESSURE: 371250 0 0 0 0 0 0 0 0 0 GPRESSURE: 371250 0 0 0 0 0 0 0 0 0 PRESSAVG: 371250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371250 0 0 0 0 0 0 0 0 0 ENERGY: 371250 212.2822 706.7428 287.0737 38.3865 -22774.4020 1538.4931 4.2864 0.0000 4454.4352 -15532.7020 321.0734 -15514.3623 -15513.3711 317.0877 PRESSURE: 371300 0 0 0 0 0 0 0 0 0 GPRESSURE: 371300 0 0 0 0 0 0 0 0 0 PRESSAVG: 371300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371300 0 0 0 0 0 0 0 0 0 ENERGY: 371300 235.3149 717.2761 275.0439 42.0975 -22787.0187 1658.9625 3.9751 0.0000 4323.3112 -15531.0377 311.6220 -15512.1349 -15513.2970 316.8982 PRESSURE: 371350 0 0 0 0 0 0 0 0 0 GPRESSURE: 371350 0 0 0 0 0 0 0 0 0 PRESSAVG: 371350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371350 0 0 0 0 0 0 0 0 0 ENERGY: 371350 268.6353 715.7912 285.9249 39.9469 -22848.0506 1598.4875 4.0320 0.0000 4403.7621 -15531.4705 317.4209 -15512.7022 -15513.8487 314.7646 PRESSURE: 371400 0 0 0 0 0 0 0 0 0 GPRESSURE: 371400 0 0 0 0 0 0 0 0 0 PRESSAVG: 371400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371400 0 0 0 0 0 0 0 0 0 ENERGY: 371400 219.9397 696.3564 284.5141 31.8789 -22836.9669 1704.6414 7.3019 0.0000 4359.9800 -15532.3544 314.2651 -15513.8408 -15513.5461 315.6868 PRESSURE: 371450 0 0 0 0 0 0 0 0 0 GPRESSURE: 371450 0 0 0 0 0 0 0 0 0 PRESSAVG: 371450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371450 0 0 0 0 0 0 0 0 0 ENERGY: 371450 252.8643 705.9631 285.0566 36.1743 -22778.8806 1597.6505 4.7864 0.0000 4364.0445 -15532.3407 314.5581 -15513.8464 -15513.4266 314.3945 PRESSURE: 371500 0 0 0 0 0 0 0 0 0 GPRESSURE: 371500 0 0 0 0 0 0 0 0 0 PRESSAVG: 371500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371500 0 0 0 0 0 0 0 0 0 TIMING: 371500 CPU: 52759.1, 0.142162/step Wall: 52817.1, 0.142142/step, 5.07366 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 371500 231.3036 705.2493 292.2745 40.6082 -22660.2756 1604.7187 2.9268 0.0000 4253.1166 -15530.0779 306.5624 -15510.8856 -15513.7015 312.9404 PRESSURE: 371550 0 0 0 0 0 0 0 0 0 GPRESSURE: 371550 0 0 0 0 0 0 0 0 0 PRESSAVG: 371550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371550 0 0 0 0 0 0 0 0 0 ENERGY: 371550 213.0840 700.4064 295.7423 40.1281 -22637.0118 1522.3401 5.4902 0.0000 4328.5668 -15531.2540 312.0008 -15512.9621 -15512.9920 312.0742 PRESSURE: 371600 0 0 0 0 0 0 0 0 0 GPRESSURE: 371600 0 0 0 0 0 0 0 0 0 PRESSAVG: 371600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371600 0 0 0 0 0 0 0 0 0 ENERGY: 371600 230.7499 694.6320 282.0837 36.8144 -22827.2520 1637.8167 8.1287 0.0000 4404.9669 -15532.0598 317.5077 -15513.8495 -15513.8948 315.4523 PRESSURE: 371650 0 0 0 0 0 0 0 0 0 GPRESSURE: 371650 0 0 0 0 0 0 0 0 0 PRESSAVG: 371650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371650 0 0 0 0 0 0 0 0 0 ENERGY: 371650 225.8360 662.8846 299.3940 44.5299 -22667.3306 1543.4931 7.2380 0.0000 4351.8092 -15532.1459 313.6761 -15514.2095 -15513.4004 313.6435 PRESSURE: 371700 0 0 0 0 0 0 0 0 0 GPRESSURE: 371700 0 0 0 0 0 0 0 0 0 PRESSAVG: 371700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371700 0 0 0 0 0 0 0 0 0 ENERGY: 371700 224.7114 724.3511 304.2575 44.3598 -22685.7423 1578.9772 4.2590 0.0000 4275.2796 -15529.5468 308.1599 -15510.7229 -15513.4970 313.3342 PRESSURE: 371750 0 0 0 0 0 0 0 0 0 GPRESSURE: 371750 0 0 0 0 0 0 0 0 0 PRESSAVG: 371750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371750 0 0 0 0 0 0 0 0 0 ENERGY: 371750 220.1521 709.3914 302.5732 35.0504 -22773.3331 1636.6106 2.5633 0.0000 4333.8766 -15533.1155 312.3836 -15515.1776 -15513.9942 311.8697 PRESSURE: 371800 0 0 0 0 0 0 0 0 0 GPRESSURE: 371800 0 0 0 0 0 0 0 0 0 PRESSAVG: 371800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371800 0 0 0 0 0 0 0 0 0 ENERGY: 371800 214.8521 696.8629 277.1959 40.7564 -22839.0687 1704.4806 3.7239 0.0000 4369.5730 -15531.6239 314.9566 -15512.9067 -15513.7143 313.9176 PRESSURE: 371850 0 0 0 0 0 0 0 0 0 GPRESSURE: 371850 0 0 0 0 0 0 0 0 0 PRESSAVG: 371850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371850 0 0 0 0 0 0 0 0 0 ENERGY: 371850 229.0432 715.9175 296.9109 44.8874 -22851.0316 1706.1792 4.1348 0.0000 4322.5695 -15531.3892 311.5686 -15512.7741 -15513.4124 315.5367 PRESSURE: 371900 0 0 0 0 0 0 0 0 0 GPRESSURE: 371900 0 0 0 0 0 0 0 0 0 PRESSAVG: 371900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371900 0 0 0 0 0 0 0 0 0 ENERGY: 371900 222.8872 682.5998 291.1550 40.8232 -22730.8943 1572.9785 2.4069 0.0000 4386.0459 -15531.9978 316.1439 -15513.3854 -15513.9879 315.3441 PRESSURE: 371950 0 0 0 0 0 0 0 0 0 GPRESSURE: 371950 0 0 0 0 0 0 0 0 0 PRESSAVG: 371950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371950 0 0 0 0 0 0 0 0 0 ENERGY: 371950 236.1659 729.6454 296.0303 47.5834 -22753.9438 1556.3492 9.1293 0.0000 4347.1301 -15531.9102 313.3389 -15513.3665 -15513.3081 315.5572 PRESSURE: 372000 0 0 0 0 0 0 0 0 0 GPRESSURE: 372000 0 0 0 0 0 0 0 0 0 PRESSAVG: 372000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372000 0 0 0 0 0 0 0 0 0 TIMING: 372000 CPU: 52830, 0.141824/step Wall: 52888, 0.141803/step, 5.0419 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 372000 210.1591 713.4975 287.8943 42.0433 -22708.9173 1594.1220 8.1556 0.0000 4320.7830 -15532.2625 311.4398 -15513.7695 -15513.5071 314.6133 PRESSURE: 372050 0 0 0 0 0 0 0 0 0 GPRESSURE: 372050 0 0 0 0 0 0 0 0 0 PRESSAVG: 372050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372050 0 0 0 0 0 0 0 0 0 ENERGY: 372050 218.8290 696.2086 300.8619 40.9259 -22692.5447 1577.1470 2.1705 0.0000 4324.4884 -15531.9134 311.7069 -15513.3023 -15513.2840 311.2823 PRESSURE: 372100 0 0 0 0 0 0 0 0 0 GPRESSURE: 372100 0 0 0 0 0 0 0 0 0 PRESSAVG: 372100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372100 0 0 0 0 0 0 0 0 0 ENERGY: 372100 243.3176 729.1728 286.8229 37.3531 -22845.7223 1570.6320 2.4743 0.0000 4444.1295 -15531.8201 320.3305 -15512.7939 -15513.8578 317.4230 PRESSURE: 372150 0 0 0 0 0 0 0 0 0 GPRESSURE: 372150 0 0 0 0 0 0 0 0 0 PRESSAVG: 372150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372150 0 0 0 0 0 0 0 0 0 ENERGY: 372150 243.6237 731.7530 282.6056 39.6316 -22746.9949 1629.6574 8.0454 0.0000 4281.6385 -15530.0396 308.6183 -15510.8733 -15512.7748 315.6781 PRESSURE: 372200 0 0 0 0 0 0 0 0 0 GPRESSURE: 372200 0 0 0 0 0 0 0 0 0 PRESSAVG: 372200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372200 0 0 0 0 0 0 0 0 0 ENERGY: 372200 231.7882 726.6441 303.6279 39.7400 -22802.7969 1603.2728 9.3140 0.0000 4357.8401 -15530.5697 314.1109 -15511.4846 -15513.0611 314.3297 PRESSURE: 372250 0 0 0 0 0 0 0 0 0 GPRESSURE: 372250 0 0 0 0 0 0 0 0 0 PRESSAVG: 372250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372250 0 0 0 0 0 0 0 0 0 ENERGY: 372250 241.1066 731.5979 274.4706 34.1930 -22798.4481 1605.8192 6.4748 0.0000 4373.7705 -15531.0156 315.2591 -15512.3702 -15513.1481 316.2893 PRESSURE: 372300 0 0 0 0 0 0 0 0 0 GPRESSURE: 372300 0 0 0 0 0 0 0 0 0 PRESSAVG: 372300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372300 0 0 0 0 0 0 0 0 0 ENERGY: 372300 235.0758 730.8018 282.4434 36.9516 -22855.6509 1632.8536 5.0351 0.0000 4400.8632 -15531.6264 317.2119 -15512.9584 -15513.5823 314.2113 PRESSURE: 372350 0 0 0 0 0 0 0 0 0 GPRESSURE: 372350 0 0 0 0 0 0 0 0 0 PRESSAVG: 372350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372350 0 0 0 0 0 0 0 0 0 ENERGY: 372350 244.8094 705.7392 286.2262 44.1160 -22769.4869 1590.2368 3.7046 0.0000 4363.7595 -15530.8951 314.5375 -15511.7279 -15513.6693 313.8305 PRESSURE: 372400 0 0 0 0 0 0 0 0 0 GPRESSURE: 372400 0 0 0 0 0 0 0 0 0 PRESSAVG: 372400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372400 0 0 0 0 0 0 0 0 0 ENERGY: 372400 228.2577 731.1668 287.1956 39.8797 -23003.4107 1721.4884 2.4889 0.0000 4459.9096 -15533.0240 321.4680 -15514.4330 -15513.7709 316.0353 PRESSURE: 372450 0 0 0 0 0 0 0 0 0 GPRESSURE: 372450 0 0 0 0 0 0 0 0 0 PRESSAVG: 372450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372450 0 0 0 0 0 0 0 0 0 ENERGY: 372450 239.4637 718.9268 297.0766 44.4468 -22721.5373 1537.2738 3.0473 0.0000 4350.0605 -15531.2417 313.5501 -15512.7065 -15513.3079 315.6687 PRESSURE: 372500 0 0 0 0 0 0 0 0 0 GPRESSURE: 372500 0 0 0 0 0 0 0 0 0 PRESSAVG: 372500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372500 0 0 0 0 0 0 0 0 0 TIMING: 372500 CPU: 52901.3, 0.142504/step Wall: 52959.6, 0.143148/step, 5.06982 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 372500 213.0831 735.8573 303.3545 39.4921 -22735.0694 1543.4579 3.8195 0.0000 4363.2669 -15532.7381 314.5020 -15514.5890 -15513.6374 312.2869 PRESSURE: 372550 0 0 0 0 0 0 0 0 0 GPRESSURE: 372550 0 0 0 0 0 0 0 0 0 PRESSAVG: 372550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372550 0 0 0 0 0 0 0 0 0 ENERGY: 372550 230.7926 705.9069 297.8311 38.8259 -22872.4525 1625.6662 4.3685 0.0000 4437.0889 -15531.9725 319.8231 -15513.5528 -15513.5959 314.2958 PRESSURE: 372600 0 0 0 0 0 0 0 0 0 GPRESSURE: 372600 0 0 0 0 0 0 0 0 0 PRESSAVG: 372600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372600 0 0 0 0 0 0 0 0 0 ENERGY: 372600 246.9221 688.1931 295.1881 39.4455 -22808.2785 1591.6551 6.5214 0.0000 4407.5893 -15532.7639 317.6967 -15514.6783 -15513.4323 317.5677 PRESSURE: 372650 0 0 0 0 0 0 0 0 0 GPRESSURE: 372650 0 0 0 0 0 0 0 0 0 PRESSAVG: 372650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372650 0 0 0 0 0 0 0 0 0 ENERGY: 372650 213.5115 714.7160 284.2623 41.9055 -22886.4095 1669.0882 5.0549 0.0000 4425.1050 -15532.7662 318.9593 -15514.4990 -15513.7533 317.0223 PRESSURE: 372700 0 0 0 0 0 0 0 0 0 GPRESSURE: 372700 0 0 0 0 0 0 0 0 0 PRESSAVG: 372700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372700 0 0 0 0 0 0 0 0 0 ENERGY: 372700 237.5565 743.9767 285.1377 38.8307 -22812.2885 1606.3847 4.4597 0.0000 4364.2785 -15531.6639 314.5749 -15513.1816 -15513.5517 312.8806 PRESSURE: 372750 0 0 0 0 0 0 0 0 0 GPRESSURE: 372750 0 0 0 0 0 0 0 0 0 PRESSAVG: 372750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372750 0 0 0 0 0 0 0 0 0 ENERGY: 372750 231.7103 726.6504 296.2148 41.8906 -22676.0924 1533.0555 3.4868 0.0000 4311.5992 -15531.4846 310.7778 -15512.9877 -15513.5772 313.4507 PRESSURE: 372800 0 0 0 0 0 0 0 0 0 GPRESSURE: 372800 0 0 0 0 0 0 0 0 0 PRESSAVG: 372800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372800 0 0 0 0 0 0 0 0 0 ENERGY: 372800 214.8346 722.4834 273.0611 43.3867 -22797.7095 1579.4645 5.7306 0.0000 4425.9917 -15532.7568 319.0232 -15514.4579 -15513.5396 314.0140 PRESSURE: 372850 0 0 0 0 0 0 0 0 0 GPRESSURE: 372850 0 0 0 0 0 0 0 0 0 PRESSAVG: 372850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372850 0 0 0 0 0 0 0 0 0 ENERGY: 372850 208.4811 712.4456 298.3724 40.9922 -22733.4624 1543.0051 5.7196 0.0000 4391.4446 -15533.0017 316.5330 -15514.8730 -15513.4810 314.4933 PRESSURE: 372900 0 0 0 0 0 0 0 0 0 GPRESSURE: 372900 0 0 0 0 0 0 0 0 0 PRESSAVG: 372900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372900 0 0 0 0 0 0 0 0 0 ENERGY: 372900 225.0039 730.1588 296.8009 37.5721 -22676.0082 1473.3851 3.2028 0.0000 4376.7406 -15533.1441 315.4732 -15515.1788 -15513.3093 314.3894 PRESSURE: 372950 0 0 0 0 0 0 0 0 0 GPRESSURE: 372950 0 0 0 0 0 0 0 0 0 PRESSAVG: 372950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372950 0 0 0 0 0 0 0 0 0 ENERGY: 372950 240.7190 714.5501 301.1884 45.8118 -22752.8362 1562.8487 2.1519 0.0000 4353.9940 -15531.5723 313.8336 -15512.9881 -15512.9878 311.3548 PRESSURE: 373000 0 0 0 0 0 0 0 0 0 GPRESSURE: 373000 0 0 0 0 0 0 0 0 0 PRESSAVG: 373000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373000 0 0 0 0 0 0 0 0 0 TIMING: 373000 CPU: 52972.3, 0.142092/step Wall: 53030.6, 0.142071/step, 5.01197 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 373000 249.8849 690.1460 309.8785 38.3758 -22762.6755 1544.9857 2.3217 0.0000 4394.0185 -15533.0644 316.7186 -15514.7780 -15513.6326 314.7617 PRESSURE: 373050 0 0 0 0 0 0 0 0 0 GPRESSURE: 373050 0 0 0 0 0 0 0 0 0 PRESSAVG: 373050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373050 0 0 0 0 0 0 0 0 0 ENERGY: 373050 257.9314 698.7752 297.4908 40.4017 -22709.0365 1558.9053 2.2032 0.0000 4320.7426 -15532.5863 311.4369 -15514.2597 -15513.4460 311.3866 PRESSURE: 373100 0 0 0 0 0 0 0 0 0 GPRESSURE: 373100 0 0 0 0 0 0 0 0 0 PRESSAVG: 373100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373100 0 0 0 0 0 0 0 0 0 ENERGY: 373100 225.7418 699.4220 317.0457 46.1672 -22859.7303 1616.1763 2.8274 0.0000 4419.2143 -15533.1355 318.5347 -15514.6538 -15513.6898 312.9779 PRESSURE: 373150 0 0 0 0 0 0 0 0 0 GPRESSURE: 373150 0 0 0 0 0 0 0 0 0 PRESSAVG: 373150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373150 0 0 0 0 0 0 0 0 0 ENERGY: 373150 232.9647 723.8627 297.8772 46.5577 -22839.4921 1651.4200 2.7945 0.0000 4352.0610 -15531.9543 313.6943 -15513.1937 -15513.2507 316.6006 PRESSURE: 373200 0 0 0 0 0 0 0 0 0 GPRESSURE: 373200 0 0 0 0 0 0 0 0 0 PRESSAVG: 373200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373200 0 0 0 0 0 0 0 0 0 ENERGY: 373200 249.2725 727.6112 282.4091 43.0084 -22750.9319 1534.2884 3.3628 0.0000 4379.0159 -15531.9636 315.6372 -15513.3128 -15513.4349 312.1269 PRESSURE: 373250 0 0 0 0 0 0 0 0 0 GPRESSURE: 373250 0 0 0 0 0 0 0 0 0 PRESSAVG: 373250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373250 0 0 0 0 0 0 0 0 0 ENERGY: 373250 232.6180 702.6080 291.2630 40.1375 -22778.6522 1582.4401 4.6635 0.0000 4391.4661 -15533.4560 316.5346 -15515.2438 -15513.9414 314.1758 PRESSURE: 373300 0 0 0 0 0 0 0 0 0 GPRESSURE: 373300 0 0 0 0 0 0 0 0 0 PRESSAVG: 373300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373300 0 0 0 0 0 0 0 0 0 ENERGY: 373300 236.8596 725.7933 299.1758 41.4073 -22749.3132 1548.8981 5.7611 0.0000 4358.9520 -15532.4660 314.1910 -15514.1946 -15513.3281 311.9178 PRESSURE: 373350 0 0 0 0 0 0 0 0 0 GPRESSURE: 373350 0 0 0 0 0 0 0 0 0 PRESSAVG: 373350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373350 0 0 0 0 0 0 0 0 0 ENERGY: 373350 237.7432 707.8311 280.5316 42.1778 -22808.6077 1610.8634 2.6868 0.0000 4393.3496 -15533.4244 316.6704 -15515.2863 -15513.5631 313.0953 PRESSURE: 373400 0 0 0 0 0 0 0 0 0 GPRESSURE: 373400 0 0 0 0 0 0 0 0 0 PRESSAVG: 373400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373400 0 0 0 0 0 0 0 0 0 ENERGY: 373400 228.0296 715.2145 286.6502 42.2305 -22879.2176 1584.9603 1.8656 0.0000 4487.5934 -15532.6734 323.4634 -15514.1298 -15513.5498 315.6498 PRESSURE: 373450 0 0 0 0 0 0 0 0 0 GPRESSURE: 373450 0 0 0 0 0 0 0 0 0 PRESSAVG: 373450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373450 0 0 0 0 0 0 0 0 0 ENERGY: 373450 242.8106 697.8195 288.3091 47.3827 -22729.7683 1522.1483 6.8046 0.0000 4389.8613 -15534.6322 316.4189 -15516.9044 -15513.0607 315.3723 PRESSURE: 373500 0 0 0 0 0 0 0 0 0 GPRESSURE: 373500 0 0 0 0 0 0 0 0 0 PRESSAVG: 373500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373500 0 0 0 0 0 0 0 0 0 TIMING: 373500 CPU: 53043.4, 0.142192/step Wall: 53101.7, 0.142173/step, 4.9958 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 373500 231.1313 720.0253 297.6328 38.2003 -22887.6997 1703.4806 0.7272 0.0000 4364.0067 -15532.4955 314.5553 -15513.9912 -15513.1556 314.7965 PRESSURE: 373550 0 0 0 0 0 0 0 0 0 GPRESSURE: 373550 0 0 0 0 0 0 0 0 0 PRESSAVG: 373550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373550 0 0 0 0 0 0 0 0 0 ENERGY: 373550 245.7298 745.2273 307.4870 52.6735 -22925.4640 1722.3928 4.9941 0.0000 4316.8032 -15530.1562 311.1529 -15510.7918 -15513.2100 316.2867 PRESSURE: 373600 0 0 0 0 0 0 0 0 0 GPRESSURE: 373600 0 0 0 0 0 0 0 0 0 PRESSAVG: 373600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373600 0 0 0 0 0 0 0 0 0 ENERGY: 373600 241.5898 719.4131 293.1081 40.3713 -22778.8619 1560.5449 5.3466 0.0000 4386.0761 -15532.4120 316.1461 -15514.0101 -15513.0842 317.7728 PRESSURE: 373650 0 0 0 0 0 0 0 0 0 GPRESSURE: 373650 0 0 0 0 0 0 0 0 0 PRESSAVG: 373650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373650 0 0 0 0 0 0 0 0 0 ENERGY: 373650 246.8751 708.0596 295.6847 37.7053 -22863.3445 1620.2644 10.1472 0.0000 4412.7698 -15531.8385 318.0702 -15513.0550 -15513.4919 316.3203 PRESSURE: 373700 0 0 0 0 0 0 0 0 0 GPRESSURE: 373700 0 0 0 0 0 0 0 0 0 PRESSAVG: 373700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373700 0 0 0 0 0 0 0 0 0 ENERGY: 373700 227.5977 731.6799 306.1121 41.2438 -22723.6436 1548.8565 6.8828 0.0000 4329.3344 -15531.9364 312.0562 -15513.3259 -15513.3615 313.9393 PRESSURE: 373750 0 0 0 0 0 0 0 0 0 GPRESSURE: 373750 0 0 0 0 0 0 0 0 0 PRESSAVG: 373750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373750 0 0 0 0 0 0 0 0 0 ENERGY: 373750 230.9495 703.8876 282.2394 41.3536 -22688.9462 1523.7276 7.4060 0.0000 4365.3972 -15533.9855 314.6556 -15516.0242 -15513.2798 314.4624 PRESSURE: 373800 0 0 0 0 0 0 0 0 0 GPRESSURE: 373800 0 0 0 0 0 0 0 0 0 PRESSAVG: 373800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373800 0 0 0 0 0 0 0 0 0 ENERGY: 373800 225.3305 727.2641 285.4908 43.3146 -22785.3862 1666.5879 2.0585 0.0000 4304.5473 -15530.7926 310.2695 -15511.7551 -15513.4027 314.0614 PRESSURE: 373850 0 0 0 0 0 0 0 0 0 GPRESSURE: 373850 0 0 0 0 0 0 0 0 0 PRESSAVG: 373850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373850 0 0 0 0 0 0 0 0 0 ENERGY: 373850 228.4419 732.3146 286.4702 35.9417 -22827.9053 1626.9160 3.5742 0.0000 4382.2968 -15531.9499 315.8737 -15513.4033 -15512.9926 315.3406 PRESSURE: 373900 0 0 0 0 0 0 0 0 0 GPRESSURE: 373900 0 0 0 0 0 0 0 0 0 PRESSAVG: 373900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373900 0 0 0 0 0 0 0 0 0 ENERGY: 373900 240.1248 710.3879 291.7701 38.1291 -22971.0631 1744.6397 2.8397 0.0000 4410.6677 -15532.5041 317.9186 -15513.9587 -15513.4271 316.6613 PRESSURE: 373950 0 0 0 0 0 0 0 0 0 GPRESSURE: 373950 0 0 0 0 0 0 0 0 0 PRESSAVG: 373950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373950 0 0 0 0 0 0 0 0 0 ENERGY: 373950 249.5617 730.5368 285.4895 42.4261 -22712.3400 1542.3661 5.8638 0.0000 4326.0239 -15530.0720 311.8176 -15511.2638 -15513.3749 313.7462 PRESSURE: 374000 0 0 0 0 0 0 0 0 0 GPRESSURE: 374000 0 0 0 0 0 0 0 0 0 PRESSAVG: 374000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374000 0 0 0 0 0 0 0 0 0 TIMING: 374000 CPU: 53114.4, 0.141916/step Wall: 53172.6, 0.141896/step, 4.96636 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 374000 250.5983 715.9388 289.2336 45.3649 -22877.8656 1638.5750 6.1397 0.0000 4399.5038 -15532.5116 317.1139 -15514.2385 -15514.1171 315.3324 PRESSURE: 374050 0 0 0 0 0 0 0 0 0 GPRESSURE: 374050 0 0 0 0 0 0 0 0 0 PRESSAVG: 374050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374050 0 0 0 0 0 0 0 0 0 ENERGY: 374050 239.7723 722.8318 300.7720 31.7306 -22762.3069 1587.8113 2.7831 0.0000 4344.9604 -15531.6454 313.1825 -15513.1275 -15513.4917 315.5061 PRESSURE: 374100 0 0 0 0 0 0 0 0 0 GPRESSURE: 374100 0 0 0 0 0 0 0 0 0 PRESSAVG: 374100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374100 0 0 0 0 0 0 0 0 0 ENERGY: 374100 232.9254 726.2512 287.4769 35.6904 -22784.4434 1576.9419 1.2898 0.0000 4392.7821 -15531.0857 316.6295 -15512.3542 -15513.4087 317.2933 PRESSURE: 374150 0 0 0 0 0 0 0 0 0 GPRESSURE: 374150 0 0 0 0 0 0 0 0 0 PRESSAVG: 374150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374150 0 0 0 0 0 0 0 0 0 ENERGY: 374150 224.8514 699.9625 277.8527 39.4994 -22872.1276 1707.9099 3.1234 0.0000 4386.2803 -15532.6480 316.1608 -15514.4645 -15513.1861 314.2996 PRESSURE: 374200 0 0 0 0 0 0 0 0 0 GPRESSURE: 374200 0 0 0 0 0 0 0 0 0 PRESSAVG: 374200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374200 0 0 0 0 0 0 0 0 0 ENERGY: 374200 254.2803 710.4840 293.1136 37.1788 -22804.5847 1600.7347 3.8840 0.0000 4373.3660 -15531.5433 315.2299 -15513.2906 -15513.0897 317.0950 PRESSURE: 374250 0 0 0 0 0 0 0 0 0 GPRESSURE: 374250 0 0 0 0 0 0 0 0 0 PRESSAVG: 374250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374250 0 0 0 0 0 0 0 0 0 ENERGY: 374250 235.0117 691.9210 281.7237 40.9664 -22838.6787 1675.0828 6.6293 0.0000 4375.5643 -15531.7794 315.3884 -15513.3686 -15513.7429 316.9757 PRESSURE: 374300 0 0 0 0 0 0 0 0 0 GPRESSURE: 374300 0 0 0 0 0 0 0 0 0 PRESSAVG: 374300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374300 0 0 0 0 0 0 0 0 0 ENERGY: 374300 228.8181 700.9814 282.3873 35.2176 -22757.7229 1653.9077 3.0388 0.0000 4321.1041 -15532.2677 311.4629 -15514.1093 -15513.1895 315.6250 PRESSURE: 374350 0 0 0 0 0 0 0 0 0 GPRESSURE: 374350 0 0 0 0 0 0 0 0 0 PRESSAVG: 374350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374350 0 0 0 0 0 0 0 0 0 ENERGY: 374350 256.2862 716.3464 287.4774 35.7261 -22865.4952 1608.2679 2.7112 0.0000 4426.9392 -15531.7409 319.0915 -15512.9796 -15513.9843 316.9437 PRESSURE: 374400 0 0 0 0 0 0 0 0 0 GPRESSURE: 374400 0 0 0 0 0 0 0 0 0 PRESSAVG: 374400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374400 0 0 0 0 0 0 0 0 0 ENERGY: 374400 237.8067 701.4376 283.8002 39.7993 -22702.4861 1532.4866 7.5339 0.0000 4367.6055 -15532.0163 314.8147 -15513.6089 -15513.3016 313.7917 PRESSURE: 374450 0 0 0 0 0 0 0 0 0 GPRESSURE: 374450 0 0 0 0 0 0 0 0 0 PRESSAVG: 374450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374450 0 0 0 0 0 0 0 0 0 ENERGY: 374450 238.6091 733.7041 290.1797 36.5007 -22741.4537 1545.1432 5.4042 0.0000 4359.7809 -15532.1317 314.2507 -15513.6759 -15513.6159 315.4891 PRESSURE: 374500 0 0 0 0 0 0 0 0 0 GPRESSURE: 374500 0 0 0 0 0 0 0 0 0 PRESSAVG: 374500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374500 0 0 0 0 0 0 0 0 0 TIMING: 374500 CPU: 53185.4, 0.142044/step Wall: 53244, 0.142686/step, 4.97418 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 374500 217.7316 714.6071 304.9130 36.2053 -22579.1024 1431.0186 2.9844 0.0000 4339.2105 -15532.4319 312.7680 -15514.2856 -15512.6997 313.9031 PRESSURE: 374550 0 0 0 0 0 0 0 0 0 GPRESSURE: 374550 0 0 0 0 0 0 0 0 0 PRESSAVG: 374550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374550 0 0 0 0 0 0 0 0 0 ENERGY: 374550 246.1506 705.7327 295.6664 38.8038 -22743.9479 1570.1124 1.3686 0.0000 4354.7956 -15531.3178 313.8914 -15512.6506 -15513.3128 315.3230 PRESSURE: 374600 0 0 0 0 0 0 0 0 0 GPRESSURE: 374600 0 0 0 0 0 0 0 0 0 PRESSAVG: 374600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374600 0 0 0 0 0 0 0 0 0 ENERGY: 374600 264.2169 717.3745 303.3358 31.4809 -22858.8262 1696.4285 3.6243 0.0000 4312.5909 -15529.7744 310.8493 -15510.4727 -15513.6463 316.2200 PRESSURE: 374650 0 0 0 0 0 0 0 0 0 GPRESSURE: 374650 0 0 0 0 0 0 0 0 0 PRESSAVG: 374650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374650 0 0 0 0 0 0 0 0 0 ENERGY: 374650 236.5010 698.4553 297.1686 39.5769 -22803.7596 1578.8435 2.8849 0.0000 4418.3180 -15532.0114 318.4701 -15513.8078 -15512.8868 317.0997 PRESSURE: 374700 0 0 0 0 0 0 0 0 0 GPRESSURE: 374700 0 0 0 0 0 0 0 0 0 PRESSAVG: 374700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374700 0 0 0 0 0 0 0 0 0 ENERGY: 374700 228.7977 711.2374 285.7249 44.4715 -22831.7033 1662.9894 3.8928 0.0000 4363.4733 -15531.1163 314.5169 -15512.4267 -15513.3167 317.0270 PRESSURE: 374750 0 0 0 0 0 0 0 0 0 GPRESSURE: 374750 0 0 0 0 0 0 0 0 0 PRESSAVG: 374750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374750 0 0 0 0 0 0 0 0 0 ENERGY: 374750 239.2243 679.9097 286.7820 42.4811 -22757.1948 1592.5696 7.2067 0.0000 4376.8113 -15532.2102 315.4783 -15513.8094 -15513.5211 317.9573 PRESSURE: 374800 0 0 0 0 0 0 0 0 0 GPRESSURE: 374800 0 0 0 0 0 0 0 0 0 PRESSAVG: 374800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374800 0 0 0 0 0 0 0 0 0 ENERGY: 374800 248.9367 712.3242 295.5582 31.7328 -22834.0229 1609.4332 4.2041 0.0000 4400.1878 -15531.6460 317.1632 -15513.1536 -15513.4747 316.1834 PRESSURE: 374850 0 0 0 0 0 0 0 0 0 GPRESSURE: 374850 0 0 0 0 0 0 0 0 0 PRESSAVG: 374850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374850 0 0 0 0 0 0 0 0 0 ENERGY: 374850 235.1372 713.7968 286.8505 34.5784 -22790.5258 1566.3013 3.5527 0.0000 4417.1681 -15533.1407 318.3872 -15514.8865 -15513.5112 319.0501 PRESSURE: 374900 0 0 0 0 0 0 0 0 0 GPRESSURE: 374900 0 0 0 0 0 0 0 0 0 PRESSAVG: 374900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374900 0 0 0 0 0 0 0 0 0 ENERGY: 374900 223.6458 707.4248 306.4309 43.8091 -22720.3003 1551.4320 2.8424 0.0000 4352.9378 -15531.7775 313.7575 -15513.2269 -15512.9883 315.9327 PRESSURE: 374950 0 0 0 0 0 0 0 0 0 GPRESSURE: 374950 0 0 0 0 0 0 0 0 0 PRESSAVG: 374950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374950 0 0 0 0 0 0 0 0 0 ENERGY: 374950 231.6650 697.9829 307.7444 44.2367 -22875.0769 1636.1556 3.7502 0.0000 4421.2122 -15532.3297 318.6787 -15514.1862 -15513.0828 314.1533 PRESSURE: 375000 0 0 0 0 0 0 0 0 0 GPRESSURE: 375000 0 0 0 0 0 0 0 0 0 PRESSAVG: 375000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375000 0 0 0 0 0 0 0 0 0 TIMING: 375000 CPU: 53256.8, 0.142812/step Wall: 53315.4, 0.142791/step, 4.95801 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 375000 226.0486 710.8451 307.6224 32.0194 -22818.6288 1586.9832 5.1694 0.0000 4417.2008 -15532.7397 318.3895 -15514.7471 -15513.6550 319.4459 PRESSURE: 375050 0 0 0 0 0 0 0 0 0 GPRESSURE: 375050 0 0 0 0 0 0 0 0 0 PRESSAVG: 375050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375050 0 0 0 0 0 0 0 0 0 ENERGY: 375050 247.1664 704.0331 295.7925 35.9475 -22870.6798 1649.4433 4.5531 0.0000 4403.3933 -15530.3505 317.3943 -15511.5202 -15513.2582 317.2400 PRESSURE: 375100 0 0 0 0 0 0 0 0 0 GPRESSURE: 375100 0 0 0 0 0 0 0 0 0 PRESSAVG: 375100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375100 0 0 0 0 0 0 0 0 0 ENERGY: 375100 226.3416 698.9138 301.1074 39.4969 -22687.9522 1519.1214 4.5937 0.0000 4367.2410 -15531.1365 314.7885 -15512.7284 -15512.9847 314.5802 PRESSURE: 375150 0 0 0 0 0 0 0 0 0 GPRESSURE: 375150 0 0 0 0 0 0 0 0 0 PRESSAVG: 375150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375150 0 0 0 0 0 0 0 0 0 ENERGY: 375150 218.4657 721.7351 300.3151 40.7335 -22744.7149 1543.2103 4.7231 0.0000 4383.7371 -15531.7950 315.9775 -15513.6382 -15513.3913 314.5500 PRESSURE: 375200 0 0 0 0 0 0 0 0 0 GPRESSURE: 375200 0 0 0 0 0 0 0 0 0 PRESSAVG: 375200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375200 0 0 0 0 0 0 0 0 0 ENERGY: 375200 244.0980 686.8028 315.3009 35.3297 -22559.2711 1395.6874 4.2542 0.0000 4346.3858 -15531.4122 313.2852 -15513.2992 -15513.0081 313.1693 PRESSURE: 375250 0 0 0 0 0 0 0 0 0 GPRESSURE: 375250 0 0 0 0 0 0 0 0 0 PRESSAVG: 375250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375250 0 0 0 0 0 0 0 0 0 ENERGY: 375250 216.1921 709.4935 308.4151 45.3693 -22739.0814 1541.4496 2.2296 0.0000 4383.0653 -15532.8669 315.9291 -15515.2532 -15513.2946 313.8824 PRESSURE: 375300 0 0 0 0 0 0 0 0 0 GPRESSURE: 375300 0 0 0 0 0 0 0 0 0 PRESSAVG: 375300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375300 0 0 0 0 0 0 0 0 0 ENERGY: 375300 228.0269 710.5437 287.2586 53.0811 -22729.0535 1617.0393 4.0532 0.0000 4298.2751 -15530.7755 309.8174 -15512.3196 -15513.4399 313.9132 PRESSURE: 375350 0 0 0 0 0 0 0 0 0 GPRESSURE: 375350 0 0 0 0 0 0 0 0 0 PRESSAVG: 375350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375350 0 0 0 0 0 0 0 0 0 ENERGY: 375350 230.4805 701.6767 299.3495 41.8019 -22785.4784 1613.5834 5.2169 0.0000 4362.0509 -15531.3184 314.4144 -15512.8192 -15513.5124 313.1444 PRESSURE: 375400 0 0 0 0 0 0 0 0 0 GPRESSURE: 375400 0 0 0 0 0 0 0 0 0 PRESSAVG: 375400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375400 0 0 0 0 0 0 0 0 0 ENERGY: 375400 228.4693 685.0221 303.2568 41.0741 -22767.6481 1587.2617 5.2188 0.0000 4385.2420 -15532.1033 316.0860 -15514.1409 -15513.2694 313.9304 PRESSURE: 375450 0 0 0 0 0 0 0 0 0 GPRESSURE: 375450 0 0 0 0 0 0 0 0 0 PRESSAVG: 375450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375450 0 0 0 0 0 0 0 0 0 ENERGY: 375450 232.7554 689.8551 306.0914 42.0516 -22725.0150 1577.2464 5.9436 0.0000 4339.6761 -15531.3954 312.8016 -15513.0838 -15513.7455 311.6389 PRESSURE: 375500 0 0 0 0 0 0 0 0 0 GPRESSURE: 375500 0 0 0 0 0 0 0 0 0 PRESSAVG: 375500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375500 0 0 0 0 0 0 0 0 0 TIMING: 375500 CPU: 53327.7, 0.141902/step Wall: 53386.3, 0.141881/step, 4.90673 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 375500 226.3426 679.6001 298.8927 44.4803 -22719.6531 1567.8991 2.7074 0.0000 4367.2545 -15532.4764 314.7894 -15514.5755 -15513.7537 312.2286 PRESSURE: 375550 0 0 0 0 0 0 0 0 0 GPRESSURE: 375550 0 0 0 0 0 0 0 0 0 PRESSAVG: 375550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375550 0 0 0 0 0 0 0 0 0 ENERGY: 375550 224.7655 710.0599 301.4375 40.7550 -22633.5626 1541.3630 2.6490 0.0000 4280.8183 -15531.7144 308.5592 -15513.6940 -15513.2835 310.6871 PRESSURE: 375600 0 0 0 0 0 0 0 0 0 GPRESSURE: 375600 0 0 0 0 0 0 0 0 0 PRESSAVG: 375600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375600 0 0 0 0 0 0 0 0 0 ENERGY: 375600 228.6867 705.5249 295.6824 40.9333 -22770.9866 1616.9738 4.8824 0.0000 4346.7181 -15531.5850 313.3092 -15513.3022 -15513.7332 312.1113 PRESSURE: 375650 0 0 0 0 0 0 0 0 0 GPRESSURE: 375650 0 0 0 0 0 0 0 0 0 PRESSAVG: 375650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375650 0 0 0 0 0 0 0 0 0 ENERGY: 375650 251.1536 723.3496 290.6512 44.6279 -22728.0775 1583.6639 6.2004 0.0000 4298.2577 -15530.1733 309.8162 -15511.8159 -15513.1976 312.4145 PRESSURE: 375700 0 0 0 0 0 0 0 0 0 GPRESSURE: 375700 0 0 0 0 0 0 0 0 0 PRESSAVG: 375700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375700 0 0 0 0 0 0 0 0 0 ENERGY: 375700 238.2119 675.8369 290.4422 42.7262 -22783.1533 1602.9853 2.6459 0.0000 4397.9558 -15532.3491 317.0024 -15514.5331 -15513.4827 314.6353 PRESSURE: 375750 0 0 0 0 0 0 0 0 0 GPRESSURE: 375750 0 0 0 0 0 0 0 0 0 PRESSAVG: 375750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375750 0 0 0 0 0 0 0 0 0 ENERGY: 375750 226.1258 710.9447 294.4540 45.5659 -22814.2521 1638.2577 4.3668 0.0000 4364.1923 -15530.3450 314.5687 -15511.8233 -15513.8888 314.8222 PRESSURE: 375800 0 0 0 0 0 0 0 0 0 GPRESSURE: 375800 0 0 0 0 0 0 0 0 0 PRESSAVG: 375800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375800 0 0 0 0 0 0 0 0 0 ENERGY: 375800 225.9866 688.5102 300.3488 50.2908 -22800.0502 1656.1467 7.3212 0.0000 4339.2149 -15532.2311 312.7684 -15514.4654 -15513.1747 315.4150 PRESSURE: 375850 0 0 0 0 0 0 0 0 0 GPRESSURE: 375850 0 0 0 0 0 0 0 0 0 PRESSAVG: 375850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375850 0 0 0 0 0 0 0 0 0 ENERGY: 375850 232.2369 694.1045 310.7791 44.1841 -22636.9571 1482.2243 4.9742 0.0000 4336.9507 -15531.5034 312.6051 -15513.5703 -15513.2371 313.9443 PRESSURE: 375900 0 0 0 0 0 0 0 0 0 GPRESSURE: 375900 0 0 0 0 0 0 0 0 0 PRESSAVG: 375900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375900 0 0 0 0 0 0 0 0 0 ENERGY: 375900 240.5985 711.7100 311.2409 40.1589 -22798.9026 1589.7637 5.7734 0.0000 4368.9416 -15530.7156 314.9110 -15512.4578 -15513.4359 313.8258 PRESSURE: 375950 0 0 0 0 0 0 0 0 0 GPRESSURE: 375950 0 0 0 0 0 0 0 0 0 PRESSAVG: 375950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375950 0 0 0 0 0 0 0 0 0 ENERGY: 375950 248.8044 714.4364 282.0103 41.3726 -22797.3410 1664.9130 4.6232 0.0000 4309.9807 -15531.2004 310.6612 -15513.0536 -15513.1944 312.2186 PRESSURE: 376000 0 0 0 0 0 0 0 0 0 GPRESSURE: 376000 0 0 0 0 0 0 0 0 0 PRESSAVG: 376000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376000 0 0 0 0 0 0 0 0 0 TIMING: 376000 CPU: 53398.9, 0.142264/step Wall: 53457.4, 0.142245/step, 4.89955 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 376000 219.2624 715.8525 305.4865 39.7618 -22718.0589 1558.1214 2.3725 0.0000 4345.6307 -15531.5711 313.2308 -15513.6059 -15513.1762 312.1818 PRESSURE: 376050 0 0 0 0 0 0 0 0 0 GPRESSURE: 376050 0 0 0 0 0 0 0 0 0 PRESSAVG: 376050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376050 0 0 0 0 0 0 0 0 0 ENERGY: 376050 248.0890 704.6406 306.7349 41.1350 -22793.0284 1564.1915 2.0837 0.0000 4396.1450 -15530.0087 316.8718 -15511.5863 -15513.0094 315.4954 PRESSURE: 376100 0 0 0 0 0 0 0 0 0 GPRESSURE: 376100 0 0 0 0 0 0 0 0 0 PRESSAVG: 376100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376100 0 0 0 0 0 0 0 0 0 ENERGY: 376100 196.8515 714.4728 290.3647 44.4290 -22730.3235 1637.7626 4.1631 0.0000 4310.5499 -15531.7299 310.7022 -15513.6150 -15513.4803 315.7505 PRESSURE: 376150 0 0 0 0 0 0 0 0 0 GPRESSURE: 376150 0 0 0 0 0 0 0 0 0 PRESSAVG: 376150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376150 0 0 0 0 0 0 0 0 0 ENERGY: 376150 235.4374 697.5439 294.6560 38.0616 -22771.1993 1636.2436 5.4562 0.0000 4332.6413 -15531.1592 312.2945 -15513.1127 -15512.9057 314.1883 PRESSURE: 376200 0 0 0 0 0 0 0 0 0 GPRESSURE: 376200 0 0 0 0 0 0 0 0 0 PRESSAVG: 376200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376200 0 0 0 0 0 0 0 0 0 ENERGY: 376200 226.9402 687.9042 302.6417 30.7393 -22749.1412 1644.1586 4.8784 0.0000 4321.2460 -15530.6328 311.4732 -15512.1443 -15513.5449 315.1614 PRESSURE: 376250 0 0 0 0 0 0 0 0 0 GPRESSURE: 376250 0 0 0 0 0 0 0 0 0 PRESSAVG: 376250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376250 0 0 0 0 0 0 0 0 0 ENERGY: 376250 214.7681 687.2581 295.8012 45.1873 -22704.4138 1529.7877 3.8312 0.0000 4396.4307 -15531.3495 316.8924 -15513.1227 -15513.2620 315.2275 PRESSURE: 376300 0 0 0 0 0 0 0 0 0 GPRESSURE: 376300 0 0 0 0 0 0 0 0 0 PRESSAVG: 376300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376300 0 0 0 0 0 0 0 0 0 ENERGY: 376300 210.3340 700.0340 295.0736 41.7885 -22675.4776 1591.7717 4.2415 0.0000 4300.8727 -15531.3615 310.0047 -15513.3516 -15512.9055 315.8116 PRESSURE: 376350 0 0 0 0 0 0 0 0 0 GPRESSURE: 376350 0 0 0 0 0 0 0 0 0 PRESSAVG: 376350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376350 0 0 0 0 0 0 0 0 0 ENERGY: 376350 226.5865 694.8397 307.7090 38.4409 -22755.0152 1589.7866 6.7593 0.0000 4359.1259 -15531.7675 314.2035 -15513.8564 -15513.1640 313.1252 PRESSURE: 376400 0 0 0 0 0 0 0 0 0 GPRESSURE: 376400 0 0 0 0 0 0 0 0 0 PRESSAVG: 376400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376400 0 0 0 0 0 0 0 0 0 ENERGY: 376400 243.6994 684.1851 287.5745 47.0915 -22710.4523 1535.3479 6.8964 0.0000 4373.6340 -15532.0235 315.2493 -15514.0299 -15513.7859 315.3013 PRESSURE: 376450 0 0 0 0 0 0 0 0 0 GPRESSURE: 376450 0 0 0 0 0 0 0 0 0 PRESSAVG: 376450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376450 0 0 0 0 0 0 0 0 0 ENERGY: 376450 226.8353 682.4565 301.6784 39.9420 -22664.0872 1530.2138 4.0503 0.0000 4347.5141 -15531.3967 313.3666 -15513.6699 -15512.8595 312.8482 PRESSURE: 376500 0 0 0 0 0 0 0 0 0 GPRESSURE: 376500 0 0 0 0 0 0 0 0 0 PRESSAVG: 376500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376500 0 0 0 0 0 0 0 0 0 TIMING: 376500 CPU: 53470.1, 0.142476/step Wall: 53529, 0.143119/step, 4.90977 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 376500 233.4973 715.7247 295.7112 39.7799 -22812.5049 1603.5121 4.4655 0.0000 4388.1554 -15531.6589 316.2960 -15513.5589 -15513.7043 313.0183 PRESSURE: 376550 0 0 0 0 0 0 0 0 0 GPRESSURE: 376550 0 0 0 0 0 0 0 0 0 PRESSAVG: 376550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376550 0 0 0 0 0 0 0 0 0 ENERGY: 376550 232.2135 691.3141 293.2127 32.7513 -22840.3010 1691.3685 3.4591 0.0000 4364.0540 -15531.9279 314.5587 -15513.9664 -15513.4674 314.3157 PRESSURE: 376600 0 0 0 0 0 0 0 0 0 GPRESSURE: 376600 0 0 0 0 0 0 0 0 0 PRESSAVG: 376600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376600 0 0 0 0 0 0 0 0 0 ENERGY: 376600 217.7779 693.3648 310.1082 37.3915 -22636.8983 1533.4734 2.6263 0.0000 4310.3323 -15531.8239 310.6865 -15514.3042 -15512.8137 313.2931 PRESSURE: 376650 0 0 0 0 0 0 0 0 0 GPRESSURE: 376650 0 0 0 0 0 0 0 0 0 PRESSAVG: 376650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376650 0 0 0 0 0 0 0 0 0 ENERGY: 376650 225.2815 703.8038 296.6534 42.4565 -22742.6826 1607.6745 7.3029 0.0000 4327.6152 -15531.8949 311.9323 -15514.2429 -15513.5364 310.7997 PRESSURE: 376700 0 0 0 0 0 0 0 0 0 GPRESSURE: 376700 0 0 0 0 0 0 0 0 0 PRESSAVG: 376700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376700 0 0 0 0 0 0 0 0 0 ENERGY: 376700 234.7702 688.3766 295.7103 40.2219 -22778.9457 1675.0134 4.9807 0.0000 4309.2755 -15530.5970 310.6103 -15512.3194 -15513.2920 312.1694 PRESSURE: 376750 0 0 0 0 0 0 0 0 0 GPRESSURE: 376750 0 0 0 0 0 0 0 0 0 PRESSAVG: 376750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376750 0 0 0 0 0 0 0 0 0 ENERGY: 376750 241.0131 677.2529 297.9891 30.6474 -22747.3799 1638.7894 5.0683 0.0000 4326.1454 -15530.4744 311.8263 -15512.2550 -15513.2820 311.5317 PRESSURE: 376800 0 0 0 0 0 0 0 0 0 GPRESSURE: 376800 0 0 0 0 0 0 0 0 0 PRESSAVG: 376800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376800 0 0 0 0 0 0 0 0 0 ENERGY: 376800 234.3112 707.3109 293.0441 37.1922 -22755.7200 1664.7818 3.3562 0.0000 4284.5070 -15531.2167 308.8250 -15513.1387 -15513.3866 312.9365 PRESSURE: 376850 0 0 0 0 0 0 0 0 0 GPRESSURE: 376850 0 0 0 0 0 0 0 0 0 PRESSAVG: 376850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376850 0 0 0 0 0 0 0 0 0 ENERGY: 376850 221.7517 701.6661 296.3771 46.8860 -22776.6465 1619.8477 4.8793 0.0000 4353.5518 -15531.6868 313.8018 -15513.7747 -15513.3825 312.4610 PRESSURE: 376900 0 0 0 0 0 0 0 0 0 GPRESSURE: 376900 0 0 0 0 0 0 0 0 0 PRESSAVG: 376900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376900 0 0 0 0 0 0 0 0 0 ENERGY: 376900 238.0203 674.0966 311.2073 39.5826 -22843.0239 1630.8076 5.5096 0.0000 4411.0320 -15532.7679 317.9449 -15515.0467 -15513.6001 315.2607 PRESSURE: 376950 0 0 0 0 0 0 0 0 0 GPRESSURE: 376950 0 0 0 0 0 0 0 0 0 PRESSAVG: 376950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376950 0 0 0 0 0 0 0 0 0 ENERGY: 376950 230.4776 711.4387 313.2220 50.8351 -22906.7045 1648.9327 3.8047 0.0000 4418.5840 -15529.4096 318.4892 -15510.8092 -15513.0701 315.4799 PRESSURE: 377000 0 0 0 0 0 0 0 0 0 GPRESSURE: 377000 0 0 0 0 0 0 0 0 0 PRESSAVG: 377000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377000 0 0 0 0 0 0 0 0 0 TIMING: 377000 CPU: 53540.7, 0.141135/step Wall: 53599.6, 0.141117/step, 4.82148 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 377000 229.1405 681.8722 305.5479 44.0893 -22894.3624 1734.9203 2.9223 0.0000 4364.4637 -15531.4064 314.5883 -15513.6112 -15513.1936 315.9645 PRESSURE: 377050 0 0 0 0 0 0 0 0 0 GPRESSURE: 377050 0 0 0 0 0 0 0 0 0 PRESSAVG: 377050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377050 0 0 0 0 0 0 0 0 0 ENERGY: 377050 234.0170 736.4336 298.6582 45.8508 -22979.3586 1727.4491 4.0057 0.0000 4402.6268 -15530.3174 317.3391 -15511.9223 -15513.1148 315.4422 PRESSURE: 377100 0 0 0 0 0 0 0 0 0 GPRESSURE: 377100 0 0 0 0 0 0 0 0 0 PRESSAVG: 377100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377100 0 0 0 0 0 0 0 0 0 ENERGY: 377100 223.1704 727.7380 303.5225 54.7081 -22789.9495 1588.7800 6.2957 0.0000 4355.6322 -15530.1027 313.9517 -15511.8126 -15512.5617 318.3029 PRESSURE: 377150 0 0 0 0 0 0 0 0 0 GPRESSURE: 377150 0 0 0 0 0 0 0 0 0 PRESSAVG: 377150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377150 0 0 0 0 0 0 0 0 0 ENERGY: 377150 243.6578 690.2370 281.1833 34.3069 -22802.6470 1616.7998 3.8862 0.0000 4400.9532 -15531.6227 317.2184 -15513.6853 -15513.3304 316.6712 PRESSURE: 377200 0 0 0 0 0 0 0 0 0 GPRESSURE: 377200 0 0 0 0 0 0 0 0 0 PRESSAVG: 377200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377200 0 0 0 0 0 0 0 0 0 ENERGY: 377200 245.2109 667.4333 308.2789 40.3686 -22888.4652 1726.2229 2.0961 0.0000 4367.4067 -15531.4478 314.8004 -15513.4655 -15513.1236 316.3806 PRESSURE: 377250 0 0 0 0 0 0 0 0 0 GPRESSURE: 377250 0 0 0 0 0 0 0 0 0 PRESSAVG: 377250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377250 0 0 0 0 0 0 0 0 0 ENERGY: 377250 225.1044 693.2838 304.0173 43.0767 -22676.2926 1538.5002 3.8613 0.0000 4337.0830 -15531.3658 312.6147 -15513.3813 -15513.1645 313.8367 PRESSURE: 377300 0 0 0 0 0 0 0 0 0 GPRESSURE: 377300 0 0 0 0 0 0 0 0 0 PRESSAVG: 377300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377300 0 0 0 0 0 0 0 0 0 ENERGY: 377300 223.4066 675.8357 303.9647 32.5041 -22724.7209 1652.0206 4.8856 0.0000 4301.2877 -15530.8159 310.0346 -15512.4850 -15513.6205 313.2200 PRESSURE: 377350 0 0 0 0 0 0 0 0 0 GPRESSURE: 377350 0 0 0 0 0 0 0 0 0 PRESSAVG: 377350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377350 0 0 0 0 0 0 0 0 0 ENERGY: 377350 223.1485 683.2759 297.9434 34.6892 -22598.5679 1522.9630 4.8344 0.0000 4300.7749 -15530.9386 309.9976 -15513.0113 -15512.7790 312.4777 PRESSURE: 377400 0 0 0 0 0 0 0 0 0 GPRESSURE: 377400 0 0 0 0 0 0 0 0 0 PRESSAVG: 377400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377400 0 0 0 0 0 0 0 0 0 ENERGY: 377400 239.3235 701.8599 292.0247 43.5465 -22760.4349 1602.7886 4.0185 0.0000 4347.0388 -15529.8343 313.3323 -15511.4353 -15513.5174 313.8540 PRESSURE: 377450 0 0 0 0 0 0 0 0 0 GPRESSURE: 377450 0 0 0 0 0 0 0 0 0 PRESSAVG: 377450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377450 0 0 0 0 0 0 0 0 0 ENERGY: 377450 211.6027 705.3751 283.7514 39.7687 -22782.3543 1599.5131 6.2371 0.0000 4404.0824 -15532.0237 317.4440 -15514.4001 -15513.2997 315.8569 PRESSURE: 377500 0 0 0 0 0 0 0 0 0 GPRESSURE: 377500 0 0 0 0 0 0 0 0 0 PRESSAVG: 377500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377500 0 0 0 0 0 0 0 0 0 TIMING: 377500 CPU: 53612, 0.142702/step Wall: 53670.9, 0.142682/step, 4.85514 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 377500 227.2555 687.9773 296.2422 39.3289 -22822.0084 1692.5353 7.1015 0.0000 4340.0679 -15531.4999 312.8298 -15513.7079 -15513.3087 312.3582 PRESSURE: 377550 0 0 0 0 0 0 0 0 0 GPRESSURE: 377550 0 0 0 0 0 0 0 0 0 PRESSAVG: 377550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377550 0 0 0 0 0 0 0 0 0 ENERGY: 377550 213.4062 730.2173 285.6282 39.4322 -22816.0754 1681.9581 2.1491 0.0000 4332.4721 -15530.8122 312.2823 -15512.9054 -15512.9340 314.6152 PRESSURE: 377600 0 0 0 0 0 0 0 0 0 GPRESSURE: 377600 0 0 0 0 0 0 0 0 0 PRESSAVG: 377600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377600 0 0 0 0 0 0 0 0 0 ENERGY: 377600 217.5951 670.6554 294.6603 37.2663 -22699.0378 1567.4881 7.8339 0.0000 4371.5354 -15532.0032 315.0980 -15514.2957 -15513.4850 313.8946 PRESSURE: 377650 0 0 0 0 0 0 0 0 0 GPRESSURE: 377650 0 0 0 0 0 0 0 0 0 PRESSAVG: 377650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377650 0 0 0 0 0 0 0 0 0 ENERGY: 377650 225.7286 686.7146 290.0063 38.4096 -22701.5989 1529.9627 2.6994 0.0000 4396.2184 -15531.8593 316.8771 -15514.0656 -15513.3582 314.4072 PRESSURE: 377700 0 0 0 0 0 0 0 0 0 GPRESSURE: 377700 0 0 0 0 0 0 0 0 0 PRESSAVG: 377700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377700 0 0 0 0 0 0 0 0 0 ENERGY: 377700 218.3044 704.4190 292.6577 39.7658 -22654.6798 1567.2715 6.3170 0.0000 4295.5287 -15530.4158 309.6195 -15512.4386 -15512.8002 310.8704 PRESSURE: 377750 0 0 0 0 0 0 0 0 0 GPRESSURE: 377750 0 0 0 0 0 0 0 0 0 PRESSAVG: 377750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377750 0 0 0 0 0 0 0 0 0 ENERGY: 377750 229.7383 720.2653 280.2179 39.6356 -22704.9175 1559.3560 4.1380 0.0000 4340.7207 -15530.8458 312.8769 -15512.7981 -15513.6900 313.0064 PRESSURE: 377800 0 0 0 0 0 0 0 0 0 GPRESSURE: 377800 0 0 0 0 0 0 0 0 0 PRESSAVG: 377800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377800 0 0 0 0 0 0 0 0 0 ENERGY: 377800 209.0353 695.6898 297.9572 48.3077 -22641.0750 1529.7279 5.0306 0.0000 4323.5755 -15531.7509 311.6411 -15514.1158 -15513.1311 311.4773 PRESSURE: 377850 0 0 0 0 0 0 0 0 0 GPRESSURE: 377850 0 0 0 0 0 0 0 0 0 PRESSAVG: 377850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377850 0 0 0 0 0 0 0 0 0 ENERGY: 377850 233.9571 695.8276 302.2644 36.4954 -22753.5535 1603.0514 1.6721 0.0000 4349.1547 -15531.1306 313.4848 -15513.2397 -15512.9250 312.6737 PRESSURE: 377900 0 0 0 0 0 0 0 0 0 GPRESSURE: 377900 0 0 0 0 0 0 0 0 0 PRESSAVG: 377900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377900 0 0 0 0 0 0 0 0 0 ENERGY: 377900 234.5927 683.0717 297.0902 44.2111 -22719.1626 1593.2872 4.7000 0.0000 4330.6986 -15531.5111 312.1545 -15513.6534 -15512.8239 313.0795 PRESSURE: 377950 0 0 0 0 0 0 0 0 0 GPRESSURE: 377950 0 0 0 0 0 0 0 0 0 PRESSAVG: 377950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377950 0 0 0 0 0 0 0 0 0 ENERGY: 377950 227.4993 674.3200 304.7034 36.0557 -22727.4415 1554.1525 6.4730 0.0000 4393.0650 -15531.1725 316.6498 -15513.0649 -15513.0033 314.6093 PRESSURE: 378000 0 0 0 0 0 0 0 0 0 GPRESSURE: 378000 0 0 0 0 0 0 0 0 0 PRESSAVG: 378000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378000 0 0 0 0 0 0 0 0 0 TIMING: 378000 CPU: 53682.9, 0.14181/step Wall: 53741.8, 0.141795/step, 4.80526 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 378000 231.3842 663.3039 299.8040 45.7824 -22718.5369 1578.8521 4.6805 0.0000 4363.4569 -15531.2728 314.5157 -15512.8147 -15513.6016 312.2411 PRESSURE: 378050 0 0 0 0 0 0 0 0 0 GPRESSURE: 378050 0 0 0 0 0 0 0 0 0 PRESSAVG: 378050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378050 0 0 0 0 0 0 0 0 0 ENERGY: 378050 235.4237 696.4576 297.5037 38.5815 -22763.2192 1557.6954 5.8057 0.0000 4399.0024 -15532.7492 317.0778 -15514.6393 -15513.4866 313.7850 PRESSURE: 378100 0 0 0 0 0 0 0 0 0 GPRESSURE: 378100 0 0 0 0 0 0 0 0 0 PRESSAVG: 378100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378100 0 0 0 0 0 0 0 0 0 ENERGY: 378100 235.3209 721.1930 299.1049 37.0894 -22813.5345 1668.2760 2.5384 0.0000 4319.6166 -15530.3951 311.3557 -15511.7026 -15513.0634 314.5487 PRESSURE: 378150 0 0 0 0 0 0 0 0 0 GPRESSURE: 378150 0 0 0 0 0 0 0 0 0 PRESSAVG: 378150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378150 0 0 0 0 0 0 0 0 0 ENERGY: 378150 235.2856 704.2284 305.7329 48.7706 -22723.1114 1541.3925 3.1335 0.0000 4352.6410 -15531.9271 313.7361 -15513.6667 -15513.4999 311.1572 PRESSURE: 378200 0 0 0 0 0 0 0 0 0 GPRESSURE: 378200 0 0 0 0 0 0 0 0 0 PRESSAVG: 378200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378200 0 0 0 0 0 0 0 0 0 ENERGY: 378200 226.1671 703.8986 309.7322 38.9973 -22916.0786 1713.8837 3.6406 0.0000 4387.6607 -15532.0983 316.2603 -15513.7362 -15513.2664 312.6636 PRESSURE: 378250 0 0 0 0 0 0 0 0 0 GPRESSURE: 378250 0 0 0 0 0 0 0 0 0 PRESSAVG: 378250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378250 0 0 0 0 0 0 0 0 0 ENERGY: 378250 239.9942 696.6382 293.9711 41.5331 -22637.4735 1510.7992 2.7209 0.0000 4320.3698 -15531.4470 311.4100 -15513.0412 -15513.0811 313.7356 PRESSURE: 378300 0 0 0 0 0 0 0 0 0 GPRESSURE: 378300 0 0 0 0 0 0 0 0 0 PRESSAVG: 378300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378300 0 0 0 0 0 0 0 0 0 ENERGY: 378300 228.6776 719.8157 300.0899 42.0045 -22729.0410 1546.1769 3.8545 0.0000 4356.7259 -15531.6960 314.0305 -15513.2100 -15513.6096 311.5523 PRESSURE: 378350 0 0 0 0 0 0 0 0 0 GPRESSURE: 378350 0 0 0 0 0 0 0 0 0 PRESSAVG: 378350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378350 0 0 0 0 0 0 0 0 0 ENERGY: 378350 251.4434 666.2170 301.9125 37.6035 -22674.9131 1578.6080 7.3600 0.0000 4300.2930 -15531.4758 309.9629 -15512.8766 -15513.2578 312.9861 PRESSURE: 378400 0 0 0 0 0 0 0 0 0 GPRESSURE: 378400 0 0 0 0 0 0 0 0 0 PRESSAVG: 378400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378400 0 0 0 0 0 0 0 0 0 ENERGY: 378400 233.1020 700.5175 305.9078 45.4049 -22733.3948 1588.1860 8.8467 0.0000 4319.1117 -15532.3182 311.3193 -15513.8559 -15513.4934 310.5841 PRESSURE: 378450 0 0 0 0 0 0 0 0 0 GPRESSURE: 378450 0 0 0 0 0 0 0 0 0 PRESSAVG: 378450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378450 0 0 0 0 0 0 0 0 0 ENERGY: 378450 245.1302 743.9001 296.9280 42.9375 -22697.4678 1492.6048 4.3460 0.0000 4340.3278 -15531.2934 312.8486 -15512.7757 -15513.4063 313.4501 PRESSURE: 378500 0 0 0 0 0 0 0 0 0 GPRESSURE: 378500 0 0 0 0 0 0 0 0 0 PRESSAVG: 378500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378500 0 0 0 0 0 0 0 0 0 TIMING: 378500 CPU: 53754, 0.142114/step Wall: 53813.2, 0.142746/step, 4.81768 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 378500 235.4050 716.8410 308.2342 41.0270 -22939.6056 1715.0058 0.7735 0.0000 4390.7447 -15531.5743 316.4826 -15513.3309 -15513.0589 314.5250 PRESSURE: 378550 0 0 0 0 0 0 0 0 0 GPRESSURE: 378550 0 0 0 0 0 0 0 0 0 PRESSAVG: 378550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378550 0 0 0 0 0 0 0 0 0 ENERGY: 378550 223.4916 709.8240 297.2400 48.5976 -22791.4651 1666.7594 2.1726 0.0000 4312.7341 -15530.6457 310.8596 -15511.8604 -15513.3506 314.5763 PRESSURE: 378600 0 0 0 0 0 0 0 0 0 GPRESSURE: 378600 0 0 0 0 0 0 0 0 0 PRESSAVG: 378600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378600 0 0 0 0 0 0 0 0 0 ENERGY: 378600 239.4570 698.6777 292.2255 44.9042 -22864.5472 1660.4449 3.8636 0.0000 4392.8689 -15532.1055 316.6357 -15513.6106 -15513.5267 314.5366 PRESSURE: 378650 0 0 0 0 0 0 0 0 0 GPRESSURE: 378650 0 0 0 0 0 0 0 0 0 PRESSAVG: 378650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378650 0 0 0 0 0 0 0 0 0 ENERGY: 378650 217.7243 726.6465 304.6779 41.1763 -22804.2261 1594.8927 3.6803 0.0000 4381.9455 -15533.4826 315.8484 -15515.3807 -15513.3899 313.8659 PRESSURE: 378700 0 0 0 0 0 0 0 0 0 GPRESSURE: 378700 0 0 0 0 0 0 0 0 0 PRESSAVG: 378700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378700 0 0 0 0 0 0 0 0 0 ENERGY: 378700 247.4016 719.3681 301.7037 36.9022 -22779.2992 1551.2239 5.3028 0.0000 4385.4187 -15531.9781 316.0987 -15513.5117 -15512.7398 313.5538 PRESSURE: 378750 0 0 0 0 0 0 0 0 0 GPRESSURE: 378750 0 0 0 0 0 0 0 0 0 PRESSAVG: 378750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378750 0 0 0 0 0 0 0 0 0 ENERGY: 378750 243.7799 671.7709 289.3355 45.0773 -22864.1631 1734.8782 4.3988 0.0000 4341.9944 -15532.9282 312.9687 -15514.5401 -15513.6618 312.7209 PRESSURE: 378800 0 0 0 0 0 0 0 0 0 GPRESSURE: 378800 0 0 0 0 0 0 0 0 0 PRESSAVG: 378800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378800 0 0 0 0 0 0 0 0 0 ENERGY: 378800 224.2915 731.1537 304.3434 34.5782 -22795.4246 1587.8863 5.5481 0.0000 4376.1173 -15531.5060 315.4283 -15512.9992 -15513.0035 313.4448 PRESSURE: 378850 0 0 0 0 0 0 0 0 0 GPRESSURE: 378850 0 0 0 0 0 0 0 0 0 PRESSAVG: 378850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378850 0 0 0 0 0 0 0 0 0 ENERGY: 378850 247.7776 682.9145 308.4116 40.6186 -22885.9155 1671.6024 4.1985 0.0000 4398.3608 -15532.0314 317.0316 -15513.6805 -15513.1359 316.6926 PRESSURE: 378900 0 0 0 0 0 0 0 0 0 GPRESSURE: 378900 0 0 0 0 0 0 0 0 0 PRESSAVG: 378900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378900 0 0 0 0 0 0 0 0 0 ENERGY: 378900 234.3108 721.9750 296.5106 41.5492 -22801.3513 1565.0629 3.8968 0.0000 4406.1052 -15531.9408 317.5898 -15513.7376 -15512.9242 317.7787 PRESSURE: 378950 0 0 0 0 0 0 0 0 0 GPRESSURE: 378950 0 0 0 0 0 0 0 0 0 PRESSAVG: 378950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378950 0 0 0 0 0 0 0 0 0 ENERGY: 378950 222.9216 711.6132 304.1280 32.2822 -22680.0244 1568.3570 3.0422 0.0000 4305.7353 -15531.9449 310.3552 -15513.7960 -15513.0077 314.2132 PRESSURE: 379000 0 0 0 0 0 0 0 0 0 GPRESSURE: 379000 0 0 0 0 0 0 0 0 0 PRESSAVG: 379000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379000 0 0 0 0 0 0 0 0 0 TIMING: 379000 CPU: 53825.4, 0.142728/step Wall: 53884.5, 0.142709/step, 4.79662 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 379000 242.9401 694.8871 310.9636 35.1678 -22606.6155 1422.7473 3.0253 0.0000 4365.4508 -15531.4335 314.6594 -15513.3511 -15512.9951 310.8004 PRESSURE: 379050 0 0 0 0 0 0 0 0 0 GPRESSURE: 379050 0 0 0 0 0 0 0 0 0 PRESSAVG: 379050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379050 0 0 0 0 0 0 0 0 0 ENERGY: 379050 243.8383 730.7208 303.9204 48.3060 -22626.7970 1494.3803 4.6703 0.0000 4270.0706 -15530.8903 307.7845 -15512.6453 -15512.6875 311.6733 PRESSURE: 379100 0 0 0 0 0 0 0 0 0 GPRESSURE: 379100 0 0 0 0 0 0 0 0 0 PRESSAVG: 379100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379100 0 0 0 0 0 0 0 0 0 ENERGY: 379100 254.3271 708.3088 294.1633 44.4270 -22645.8532 1478.3350 3.4703 0.0000 4331.4373 -15531.3845 312.2077 -15513.2122 -15513.1579 312.4640 PRESSURE: 379150 0 0 0 0 0 0 0 0 0 GPRESSURE: 379150 0 0 0 0 0 0 0 0 0 PRESSAVG: 379150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379150 0 0 0 0 0 0 0 0 0 ENERGY: 379150 211.9436 712.0901 303.9466 41.1048 -22696.4465 1478.2853 3.8355 0.0000 4412.5233 -15532.7172 318.0524 -15514.9569 -15513.6333 312.9725 PRESSURE: 379200 0 0 0 0 0 0 0 0 0 GPRESSURE: 379200 0 0 0 0 0 0 0 0 0 PRESSAVG: 379200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379200 0 0 0 0 0 0 0 0 0 ENERGY: 379200 243.5052 693.4864 299.7143 52.0740 -22864.7364 1696.2863 4.1498 0.0000 4344.0268 -15531.4937 313.1152 -15513.4174 -15513.1595 315.7228 PRESSURE: 379250 0 0 0 0 0 0 0 0 0 GPRESSURE: 379250 0 0 0 0 0 0 0 0 0 PRESSAVG: 379250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379250 0 0 0 0 0 0 0 0 0 ENERGY: 379250 250.2222 703.1934 292.4997 44.0074 -22845.2588 1645.1676 1.6736 0.0000 4376.9060 -15531.5891 315.4851 -15513.3696 -15513.1045 314.8578 PRESSURE: 379300 0 0 0 0 0 0 0 0 0 GPRESSURE: 379300 0 0 0 0 0 0 0 0 0 PRESSAVG: 379300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379300 0 0 0 0 0 0 0 0 0 ENERGY: 379300 233.1761 748.0856 298.9391 35.1117 -22830.6015 1570.9768 2.9439 0.0000 4410.4418 -15530.9264 317.9024 -15512.4816 -15513.2699 314.7366 PRESSURE: 379350 0 0 0 0 0 0 0 0 0 GPRESSURE: 379350 0 0 0 0 0 0 0 0 0 PRESSAVG: 379350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379350 0 0 0 0 0 0 0 0 0 ENERGY: 379350 235.9026 674.5087 316.3521 38.2954 -22789.4783 1608.3347 2.9710 0.0000 4382.0572 -15531.0566 315.8564 -15512.6810 -15512.8668 318.2352 PRESSURE: 379400 0 0 0 0 0 0 0 0 0 GPRESSURE: 379400 0 0 0 0 0 0 0 0 0 PRESSAVG: 379400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379400 0 0 0 0 0 0 0 0 0 ENERGY: 379400 238.3017 696.6023 295.7127 45.2439 -22877.0251 1688.0542 2.2985 0.0000 4378.6481 -15532.1638 315.6107 -15513.9703 -15513.1650 315.8487 PRESSURE: 379450 0 0 0 0 0 0 0 0 0 GPRESSURE: 379450 0 0 0 0 0 0 0 0 0 PRESSAVG: 379450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379450 0 0 0 0 0 0 0 0 0 ENERGY: 379450 239.4909 702.2858 305.2103 41.3873 -22652.2715 1498.9979 6.0970 0.0000 4326.4271 -15532.3752 311.8466 -15514.3430 -15513.0951 313.5255 PRESSURE: 379500 0 0 0 0 0 0 0 0 0 GPRESSURE: 379500 0 0 0 0 0 0 0 0 0 PRESSAVG: 379500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379500 0 0 0 0 0 0 0 0 0 TIMING: 379500 CPU: 53896.6, 0.142432/step Wall: 53955.7, 0.142411/step, 4.76682 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 379500 242.0426 683.8025 312.5381 37.0119 -22670.9794 1506.8931 4.1401 0.0000 4352.5938 -15531.9574 313.7327 -15513.9951 -15513.0249 311.6559 PRESSURE: 379550 0 0 0 0 0 0 0 0 0 GPRESSURE: 379550 0 0 0 0 0 0 0 0 0 PRESSAVG: 379550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379550 0 0 0 0 0 0 0 0 0 ENERGY: 379550 255.0408 679.4141 283.4690 39.6011 -22811.0939 1653.5063 5.4156 0.0000 4363.2883 -15531.3587 314.5036 -15513.1680 -15513.2964 314.6886 PRESSURE: 379600 0 0 0 0 0 0 0 0 0 GPRESSURE: 379600 0 0 0 0 0 0 0 0 0 PRESSAVG: 379600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379600 0 0 0 0 0 0 0 0 0 ENERGY: 379600 242.3647 695.0041 314.4468 44.0455 -22663.3354 1475.2537 1.2694 0.0000 4359.9763 -15530.9749 314.2648 -15512.6729 -15513.1449 314.0128 PRESSURE: 379650 0 0 0 0 0 0 0 0 0 GPRESSURE: 379650 0 0 0 0 0 0 0 0 0 PRESSAVG: 379650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379650 0 0 0 0 0 0 0 0 0 ENERGY: 379650 229.7602 689.5437 311.7256 42.0181 -22646.4619 1490.5042 4.2666 0.0000 4348.1540 -15530.4895 313.4127 -15511.8946 -15513.0797 313.3594 PRESSURE: 379700 0 0 0 0 0 0 0 0 0 GPRESSURE: 379700 0 0 0 0 0 0 0 0 0 PRESSAVG: 379700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379700 0 0 0 0 0 0 0 0 0 ENERGY: 379700 232.6164 682.4497 295.5071 52.0206 -22667.8207 1488.7714 5.9013 0.0000 4378.9035 -15531.6508 315.6291 -15513.5708 -15513.4504 312.2281 PRESSURE: 379750 0 0 0 0 0 0 0 0 0 GPRESSURE: 379750 0 0 0 0 0 0 0 0 0 PRESSAVG: 379750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379750 0 0 0 0 0 0 0 0 0 ENERGY: 379750 250.7119 678.1992 299.7586 44.2346 -22807.9292 1626.5574 6.8382 0.0000 4370.8958 -15530.7335 315.0519 -15512.2341 -15513.0965 315.8692 PRESSURE: 379800 0 0 0 0 0 0 0 0 0 GPRESSURE: 379800 0 0 0 0 0 0 0 0 0 PRESSAVG: 379800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379800 0 0 0 0 0 0 0 0 0 ENERGY: 379800 230.7144 695.9586 294.7061 46.5052 -22808.2366 1688.2099 2.5656 0.0000 4317.0406 -15532.5362 311.1700 -15514.6954 -15512.7914 313.3697 PRESSURE: 379850 0 0 0 0 0 0 0 0 0 GPRESSURE: 379850 0 0 0 0 0 0 0 0 0 PRESSAVG: 379850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379850 0 0 0 0 0 0 0 0 0 ENERGY: 379850 239.9063 668.8538 294.5356 45.3035 -22776.0315 1566.1013 5.0233 0.0000 4422.6856 -15533.6222 318.7849 -15516.0111 -15513.0492 312.9165 PRESSURE: 379900 0 0 0 0 0 0 0 0 0 GPRESSURE: 379900 0 0 0 0 0 0 0 0 0 PRESSAVG: 379900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379900 0 0 0 0 0 0 0 0 0 ENERGY: 379900 221.6671 707.6111 290.5986 45.0629 -22878.9783 1739.8381 8.2905 0.0000 4334.4947 -15531.4153 312.4281 -15513.1084 -15513.3040 313.2023 PRESSURE: 379950 0 0 0 0 0 0 0 0 0 GPRESSURE: 379950 0 0 0 0 0 0 0 0 0 PRESSAVG: 379950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379950 0 0 0 0 0 0 0 0 0 ENERGY: 379950 246.3772 653.1611 305.5551 39.9438 -22837.6283 1646.7116 4.3347 0.0000 4409.8973 -15531.6474 317.8631 -15513.6468 -15513.2551 314.5703 PRESSURE: 380000 0 0 0 0 0 0 0 0 0 GPRESSURE: 380000 0 0 0 0 0 0 0 0 0 PRESSAVG: 380000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380000 0 0 0 0 0 0 0 0 0 TIMING: 380000 CPU: 53967.8, 0.142542/step Wall: 54027, 0.142523/step, 4.75076 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 380000 245.7071 704.8702 299.8789 37.4705 -22757.7841 1608.6419 3.9047 0.0000 4327.0899 -15530.2209 311.8944 -15511.9011 -15513.1374 313.9816 PRESSURE: 380050 0 0 0 0 0 0 0 0 0 GPRESSURE: 380050 0 0 0 0 0 0 0 0 0 PRESSAVG: 380050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380050 0 0 0 0 0 0 0 0 0 ENERGY: 380050 241.6485 708.8328 300.9343 41.6108 -22789.5234 1643.9585 4.9667 0.0000 4317.0104 -15530.5614 311.1679 -15512.4741 -15512.7743 313.7974 PRESSURE: 380100 0 0 0 0 0 0 0 0 0 GPRESSURE: 380100 0 0 0 0 0 0 0 0 0 PRESSAVG: 380100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380100 0 0 0 0 0 0 0 0 0 ENERGY: 380100 226.1250 678.3764 286.3679 37.0856 -22698.3964 1549.9288 4.5402 0.0000 4384.4012 -15531.5714 316.0254 -15513.7075 -15513.5433 314.9725 PRESSURE: 380150 0 0 0 0 0 0 0 0 0 GPRESSURE: 380150 0 0 0 0 0 0 0 0 0 PRESSAVG: 380150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380150 0 0 0 0 0 0 0 0 0 ENERGY: 380150 232.7846 677.1248 308.0905 37.9407 -22710.1225 1582.6415 2.9242 0.0000 4337.0887 -15531.5275 312.6151 -15513.6445 -15513.5013 312.9541 PRESSURE: 380200 0 0 0 0 0 0 0 0 0 GPRESSURE: 380200 0 0 0 0 0 0 0 0 0 PRESSAVG: 380200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380200 0 0 0 0 0 0 0 0 0 ENERGY: 380200 222.3999 682.3710 317.9734 30.0827 -22686.9722 1517.0247 4.7267 0.0000 4379.9572 -15532.4366 315.7050 -15514.9287 -15513.1925 311.2175 PRESSURE: 380250 0 0 0 0 0 0 0 0 0 GPRESSURE: 380250 0 0 0 0 0 0 0 0 0 PRESSAVG: 380250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380250 0 0 0 0 0 0 0 0 0 ENERGY: 380250 227.9244 719.9954 300.1788 43.0951 -22823.1491 1591.4369 1.9911 0.0000 4407.9639 -15530.5635 317.7237 -15512.3373 -15512.9610 316.1120 PRESSURE: 380300 0 0 0 0 0 0 0 0 0 GPRESSURE: 380300 0 0 0 0 0 0 0 0 0 PRESSAVG: 380300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380300 0 0 0 0 0 0 0 0 0 ENERGY: 380300 209.5458 722.3951 292.9268 49.5853 -22728.2275 1558.1094 2.6145 0.0000 4362.2111 -15530.8396 314.4259 -15512.8511 -15512.7041 315.8149 PRESSURE: 380350 0 0 0 0 0 0 0 0 0 GPRESSURE: 380350 0 0 0 0 0 0 0 0 0 PRESSAVG: 380350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380350 0 0 0 0 0 0 0 0 0 ENERGY: 380350 215.6093 726.0731 311.9314 45.8011 -22822.7241 1544.6636 4.8739 0.0000 4441.8944 -15531.8774 320.1694 -15513.8550 -15513.6559 314.3459 PRESSURE: 380400 0 0 0 0 0 0 0 0 0 GPRESSURE: 380400 0 0 0 0 0 0 0 0 0 PRESSAVG: 380400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380400 0 0 0 0 0 0 0 0 0 ENERGY: 380400 242.2033 687.8167 304.2133 38.4491 -22748.3857 1589.0780 5.2612 0.0000 4350.8246 -15530.5395 313.6052 -15512.1871 -15512.6685 316.3302 PRESSURE: 380450 0 0 0 0 0 0 0 0 0 GPRESSURE: 380450 0 0 0 0 0 0 0 0 0 PRESSAVG: 380450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380450 0 0 0 0 0 0 0 0 0 ENERGY: 380450 215.9341 701.2316 306.6206 34.5185 -22710.2890 1567.7512 1.6192 0.0000 4352.8286 -15529.7852 313.7496 -15511.2459 -15512.9025 314.9695 PRESSURE: 380500 0 0 0 0 0 0 0 0 0 GPRESSURE: 380500 0 0 0 0 0 0 0 0 0 PRESSAVG: 380500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380500 0 0 0 0 0 0 0 0 0 TIMING: 380500 CPU: 54039.2, 0.142754/step Wall: 54098.7, 0.143404/step, 4.76021 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 380500 229.6556 697.4162 285.4478 42.4896 -22727.1886 1639.5301 4.7289 0.0000 4297.2070 -15530.7133 309.7404 -15512.6413 -15512.4998 312.3576 PRESSURE: 380550 0 0 0 0 0 0 0 0 0 GPRESSURE: 380550 0 0 0 0 0 0 0 0 0 PRESSAVG: 380550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380550 0 0 0 0 0 0 0 0 0 ENERGY: 380550 238.0027 698.1750 295.0872 39.0710 -22703.9357 1532.9225 4.5213 0.0000 4364.6067 -15531.5492 314.5986 -15513.7975 -15513.1583 312.4490 PRESSURE: 380600 0 0 0 0 0 0 0 0 0 GPRESSURE: 380600 0 0 0 0 0 0 0 0 0 PRESSAVG: 380600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380600 0 0 0 0 0 0 0 0 0 ENERGY: 380600 243.6492 677.4418 294.1351 41.4809 -22714.4665 1533.6832 5.2836 0.0000 4387.4398 -15531.3528 316.2444 -15513.1905 -15513.6205 312.8917 PRESSURE: 380650 0 0 0 0 0 0 0 0 0 GPRESSURE: 380650 0 0 0 0 0 0 0 0 0 PRESSAVG: 380650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380650 0 0 0 0 0 0 0 0 0 ENERGY: 380650 210.0069 696.5735 301.0550 40.9578 -22667.7804 1556.4467 6.4933 0.0000 4324.8831 -15531.3641 311.7353 -15513.2445 -15512.7711 312.7631 PRESSURE: 380700 0 0 0 0 0 0 0 0 0 GPRESSURE: 380700 0 0 0 0 0 0 0 0 0 PRESSAVG: 380700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380700 0 0 0 0 0 0 0 0 0 ENERGY: 380700 221.3673 708.5677 301.2854 46.3221 -22758.0379 1621.0512 7.4317 0.0000 4320.3170 -15531.6956 311.4062 -15513.6226 -15512.9814 311.8158 PRESSURE: 380750 0 0 0 0 0 0 0 0 0 GPRESSURE: 380750 0 0 0 0 0 0 0 0 0 PRESSAVG: 380750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380750 0 0 0 0 0 0 0 0 0 ENERGY: 380750 218.6757 692.5048 300.6931 47.9801 -22632.3765 1510.3690 1.1751 0.0000 4328.5639 -15532.4149 312.0006 -15514.4446 -15513.3906 312.6036 PRESSURE: 380800 0 0 0 0 0 0 0 0 0 GPRESSURE: 380800 0 0 0 0 0 0 0 0 0 PRESSAVG: 380800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380800 0 0 0 0 0 0 0 0 0 ENERGY: 380800 241.2837 710.6538 297.9354 34.5068 -22794.1271 1614.5585 8.5295 0.0000 4355.0278 -15531.6315 313.9081 -15513.1257 -15513.3556 310.3165 PRESSURE: 380850 0 0 0 0 0 0 0 0 0 GPRESSURE: 380850 0 0 0 0 0 0 0 0 0 PRESSAVG: 380850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380850 0 0 0 0 0 0 0 0 0 ENERGY: 380850 237.4100 720.8591 297.3845 41.3499 -22859.8136 1682.0798 3.8750 0.0000 4344.6688 -15532.1866 313.1615 -15514.1309 -15512.5801 313.7285 PRESSURE: 380900 0 0 0 0 0 0 0 0 0 GPRESSURE: 380900 0 0 0 0 0 0 0 0 0 PRESSAVG: 380900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380900 0 0 0 0 0 0 0 0 0 ENERGY: 380900 224.9284 721.4548 297.7813 43.1155 -22762.8453 1597.5368 2.2771 0.0000 4344.8317 -15530.9198 313.1732 -15512.4850 -15512.9353 311.7751 PRESSURE: 380950 0 0 0 0 0 0 0 0 0 GPRESSURE: 380950 0 0 0 0 0 0 0 0 0 PRESSAVG: 380950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380950 0 0 0 0 0 0 0 0 0 ENERGY: 380950 238.2863 726.8750 288.0097 36.6986 -22678.3892 1496.2445 5.3856 0.0000 4355.6860 -15531.2035 313.9556 -15512.6833 -15513.0824 313.6619 PRESSURE: 381000 0 0 0 0 0 0 0 0 0 GPRESSURE: 381000 0 0 0 0 0 0 0 0 0 PRESSAVG: 381000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381000 0 0 0 0 0 0 0 0 0 TIMING: 381000 CPU: 54110.4, 0.14244/step Wall: 54169.9, 0.14242/step, 4.70777 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 381000 229.2239 677.6517 294.9574 34.4084 -22823.8625 1621.8756 6.6536 0.0000 4426.6004 -15532.4914 319.0671 -15514.4343 -15512.8854 315.0177 PRESSURE: 381050 0 0 0 0 0 0 0 0 0 GPRESSURE: 381050 0 0 0 0 0 0 0 0 0 PRESSAVG: 381050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381050 0 0 0 0 0 0 0 0 0 ENERGY: 381050 228.9225 741.7923 283.0249 36.8022 -22711.1290 1542.2059 6.6986 0.0000 4340.0720 -15531.6107 312.8301 -15513.0065 -15513.3328 314.2914 PRESSURE: 381100 0 0 0 0 0 0 0 0 0 GPRESSURE: 381100 0 0 0 0 0 0 0 0 0 PRESSAVG: 381100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381100 0 0 0 0 0 0 0 0 0 ENERGY: 381100 242.7273 710.5808 286.5226 41.6480 -22722.7362 1622.8111 10.6005 0.0000 4277.6828 -15530.1630 308.3332 -15510.9574 -15513.0797 313.3829 PRESSURE: 381150 0 0 0 0 0 0 0 0 0 GPRESSURE: 381150 0 0 0 0 0 0 0 0 0 PRESSAVG: 381150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381150 0 0 0 0 0 0 0 0 0 ENERGY: 381150 233.9233 718.5770 311.9812 48.1713 -22847.9779 1616.9564 8.9159 0.0000 4377.4886 -15531.9642 315.5271 -15513.3597 -15512.9167 313.5984 PRESSURE: 381200 0 0 0 0 0 0 0 0 0 GPRESSURE: 381200 0 0 0 0 0 0 0 0 0 PRESSAVG: 381200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381200 0 0 0 0 0 0 0 0 0 ENERGY: 381200 221.0012 762.7455 293.5357 43.9249 -22756.4076 1544.3417 3.8898 0.0000 4355.8158 -15531.1529 313.9649 -15512.3404 -15512.8846 312.2905 PRESSURE: 381250 0 0 0 0 0 0 0 0 0 GPRESSURE: 381250 0 0 0 0 0 0 0 0 0 PRESSAVG: 381250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381250 0 0 0 0 0 0 0 0 0 ENERGY: 381250 260.2187 724.8377 302.5853 37.4307 -22784.8260 1550.4476 1.8981 0.0000 4375.5590 -15531.8489 315.3880 -15513.1510 -15513.1954 314.5583 PRESSURE: 381300 0 0 0 0 0 0 0 0 0 GPRESSURE: 381300 0 0 0 0 0 0 0 0 0 PRESSAVG: 381300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381300 0 0 0 0 0 0 0 0 0 ENERGY: 381300 260.0645 709.2900 305.6151 42.6491 -22606.1542 1423.1270 2.7748 0.0000 4332.1114 -15530.5224 312.2563 -15511.9209 -15512.6572 312.0230 PRESSURE: 381350 0 0 0 0 0 0 0 0 0 GPRESSURE: 381350 0 0 0 0 0 0 0 0 0 PRESSAVG: 381350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381350 0 0 0 0 0 0 0 0 0 ENERGY: 381350 217.1187 748.7818 306.4627 41.0740 -22728.7227 1526.8158 9.4055 0.0000 4347.3066 -15531.7576 313.3516 -15513.4398 -15513.3574 315.2489 PRESSURE: 381400 0 0 0 0 0 0 0 0 0 GPRESSURE: 381400 0 0 0 0 0 0 0 0 0 PRESSAVG: 381400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381400 0 0 0 0 0 0 0 0 0 ENERGY: 381400 214.5732 710.6368 293.4278 34.7590 -22766.4444 1642.2537 2.3324 0.0000 4337.1248 -15531.3367 312.6177 -15512.9441 -15512.8069 315.2098 PRESSURE: 381450 0 0 0 0 0 0 0 0 0 GPRESSURE: 381450 0 0 0 0 0 0 0 0 0 PRESSAVG: 381450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381450 0 0 0 0 0 0 0 0 0 ENERGY: 381450 246.5636 708.0813 293.6581 37.6543 -22713.1497 1555.1662 4.6538 0.0000 4335.5616 -15531.8109 312.5050 -15513.4468 -15512.9082 314.8859 PRESSURE: 381500 0 0 0 0 0 0 0 0 0 GPRESSURE: 381500 0 0 0 0 0 0 0 0 0 PRESSAVG: 381500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381500 0 0 0 0 0 0 0 0 0 TIMING: 381500 CPU: 54181.9, 0.142844/step Wall: 54241.3, 0.142825/step, 4.70132 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 381500 223.6501 729.2127 277.0383 41.3946 -22895.4593 1700.2679 2.9815 0.0000 4390.0367 -15530.8776 316.4316 -15511.9481 -15513.1015 314.4017 PRESSURE: 381550 0 0 0 0 0 0 0 0 0 GPRESSURE: 381550 0 0 0 0 0 0 0 0 0 PRESSAVG: 381550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381550 0 0 0 0 0 0 0 0 0 ENERGY: 381550 220.6031 729.1325 313.7854 39.3797 -22837.0039 1631.1039 4.9834 0.0000 4366.6771 -15531.3388 314.7478 -15512.5819 -15513.1345 317.0614 PRESSURE: 381600 0 0 0 0 0 0 0 0 0 GPRESSURE: 381600 0 0 0 0 0 0 0 0 0 PRESSAVG: 381600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381600 0 0 0 0 0 0 0 0 0 ENERGY: 381600 245.8135 738.6028 295.6459 42.8213 -22880.4121 1634.1753 5.6081 0.0000 4385.1058 -15532.6395 316.0761 -15514.0011 -15513.5026 317.3877 PRESSURE: 381650 0 0 0 0 0 0 0 0 0 GPRESSURE: 381650 0 0 0 0 0 0 0 0 0 PRESSAVG: 381650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381650 0 0 0 0 0 0 0 0 0 ENERGY: 381650 245.5163 700.8631 292.1071 42.5595 -22691.3735 1576.3521 2.5139 0.0000 4299.8368 -15531.6248 309.9300 -15512.9775 -15512.7865 313.6931 PRESSURE: 381700 0 0 0 0 0 0 0 0 0 GPRESSURE: 381700 0 0 0 0 0 0 0 0 0 PRESSAVG: 381700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381700 0 0 0 0 0 0 0 0 0 ENERGY: 381700 213.1460 708.2332 301.0970 39.1078 -22750.5037 1581.6870 3.0440 0.0000 4373.4081 -15530.7807 315.2330 -15511.8754 -15512.9564 314.1290 PRESSURE: 381750 0 0 0 0 0 0 0 0 0 GPRESSURE: 381750 0 0 0 0 0 0 0 0 0 PRESSAVG: 381750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381750 0 0 0 0 0 0 0 0 0 ENERGY: 381750 246.1452 720.0548 293.7508 41.3515 -22796.9774 1556.2153 3.5956 0.0000 4403.9729 -15531.8913 317.4361 -15513.6372 -15512.8217 313.3061 PRESSURE: 381800 0 0 0 0 0 0 0 0 0 GPRESSURE: 381800 0 0 0 0 0 0 0 0 0 PRESSAVG: 381800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381800 0 0 0 0 0 0 0 0 0 ENERGY: 381800 207.7397 721.9321 278.2863 44.7406 -22813.8644 1600.1284 2.6717 0.0000 4427.3071 -15531.0585 319.1180 -15512.6387 -15512.9628 314.8007 PRESSURE: 381850 0 0 0 0 0 0 0 0 0 GPRESSURE: 381850 0 0 0 0 0 0 0 0 0 PRESSAVG: 381850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381850 0 0 0 0 0 0 0 0 0 ENERGY: 381850 263.7185 737.5993 290.7244 41.7136 -22927.0667 1668.3822 2.8493 0.0000 4390.5397 -15531.5396 316.4678 -15513.1642 -15513.0674 314.4495 PRESSURE: 381900 0 0 0 0 0 0 0 0 0 GPRESSURE: 381900 0 0 0 0 0 0 0 0 0 PRESSAVG: 381900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381900 0 0 0 0 0 0 0 0 0 ENERGY: 381900 247.3746 708.7395 288.9895 40.8781 -22770.7357 1589.8080 2.3934 0.0000 4361.6202 -15530.9325 314.3833 -15512.6828 -15512.0849 315.7423 PRESSURE: 381950 0 0 0 0 0 0 0 0 0 GPRESSURE: 381950 0 0 0 0 0 0 0 0 0 PRESSAVG: 381950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381950 0 0 0 0 0 0 0 0 0 ENERGY: 381950 239.1732 707.4383 290.0168 37.7437 -22791.2577 1621.1794 1.7067 0.0000 4362.6912 -15531.3083 314.4605 -15513.0115 -15512.9588 314.7920 PRESSURE: 382000 0 0 0 0 0 0 0 0 0 GPRESSURE: 382000 0 0 0 0 0 0 0 0 0 PRESSAVG: 382000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382000 0 0 0 0 0 0 0 0 0 TIMING: 382000 CPU: 54253.5, 0.143346/step Wall: 54313, 0.143325/step, 4.69787 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 382000 221.1231 728.8394 286.6212 53.6375 -22582.3613 1491.6560 2.0539 0.0000 4267.9460 -15530.4840 307.6313 -15512.0798 -15512.6039 310.6435 PRESSURE: 382050 0 0 0 0 0 0 0 0 0 GPRESSURE: 382050 0 0 0 0 0 0 0 0 0 PRESSAVG: 382050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382050 0 0 0 0 0 0 0 0 0 ENERGY: 382050 237.1143 727.2019 284.9797 38.3241 -22883.9307 1728.4535 8.5875 0.0000 4327.9854 -15531.2843 311.9589 -15512.9224 -15513.0549 312.2225 PRESSURE: 382100 0 0 0 0 0 0 0 0 0 GPRESSURE: 382100 0 0 0 0 0 0 0 0 0 PRESSAVG: 382100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382100 0 0 0 0 0 0 0 0 0 ENERGY: 382100 229.2478 734.8454 289.8026 41.9515 -22952.3509 1692.9942 4.1086 0.0000 4427.8611 -15531.5398 319.1579 -15513.0104 -15513.0420 318.4881 PRESSURE: 382150 0 0 0 0 0 0 0 0 0 GPRESSURE: 382150 0 0 0 0 0 0 0 0 0 PRESSAVG: 382150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382150 0 0 0 0 0 0 0 0 0 ENERGY: 382150 234.0008 713.1760 285.6277 39.6699 -22695.2973 1544.3679 8.0681 0.0000 4339.4203 -15530.9665 312.7832 -15512.6653 -15512.7697 315.9652 PRESSURE: 382200 0 0 0 0 0 0 0 0 0 GPRESSURE: 382200 0 0 0 0 0 0 0 0 0 PRESSAVG: 382200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382200 0 0 0 0 0 0 0 0 0 ENERGY: 382200 225.4342 736.5650 297.2527 41.0303 -22665.8909 1550.1241 5.2544 0.0000 4280.3645 -15529.8658 308.5264 -15511.5262 -15512.2197 314.8001 PRESSURE: 382250 0 0 0 0 0 0 0 0 0 GPRESSURE: 382250 0 0 0 0 0 0 0 0 0 PRESSAVG: 382250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382250 0 0 0 0 0 0 0 0 0 ENERGY: 382250 248.0834 729.7809 296.6338 44.1027 -22733.3302 1563.8790 2.1447 0.0000 4318.0980 -15530.6076 311.2463 -15512.3204 -15513.2483 312.1534 PRESSURE: 382300 0 0 0 0 0 0 0 0 0 GPRESSURE: 382300 0 0 0 0 0 0 0 0 0 PRESSAVG: 382300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382300 0 0 0 0 0 0 0 0 0 ENERGY: 382300 222.5691 705.8864 288.3058 40.9256 -22890.5233 1735.5637 9.5635 0.0000 4356.5497 -15531.1594 314.0178 -15512.9093 -15513.0153 313.9894 PRESSURE: 382350 0 0 0 0 0 0 0 0 0 GPRESSURE: 382350 0 0 0 0 0 0 0 0 0 PRESSAVG: 382350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382350 0 0 0 0 0 0 0 0 0 ENERGY: 382350 261.8134 717.9745 276.4745 38.0445 -22965.0389 1760.3823 5.0967 0.0000 4375.2541 -15529.9989 315.3660 -15511.2558 -15512.7335 317.4083 PRESSURE: 382400 0 0 0 0 0 0 0 0 0 GPRESSURE: 382400 0 0 0 0 0 0 0 0 0 PRESSAVG: 382400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382400 0 0 0 0 0 0 0 0 0 ENERGY: 382400 237.2552 710.4093 283.1807 42.5058 -22810.7668 1613.1026 2.5040 0.0000 4388.9844 -15532.8248 316.3557 -15514.9779 -15513.3344 316.1777 PRESSURE: 382450 0 0 0 0 0 0 0 0 0 GPRESSURE: 382450 0 0 0 0 0 0 0 0 0 PRESSAVG: 382450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382450 0 0 0 0 0 0 0 0 0 ENERGY: 382450 235.8246 713.7727 289.6886 36.3642 -22662.4011 1510.2133 8.8208 0.0000 4336.6935 -15531.0234 312.5866 -15513.0547 -15512.4228 312.4283 PRESSURE: 382500 0 0 0 0 0 0 0 0 0 GPRESSURE: 382500 0 0 0 0 0 0 0 0 0 PRESSAVG: 382500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382500 0 0 0 0 0 0 0 0 0 TIMING: 382500 CPU: 54324.8, 0.142502/step Wall: 54384.5, 0.143132/step, 4.67168 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 382500 226.2194 681.2308 303.7550 42.5112 -22671.5167 1509.2342 6.3895 0.0000 4371.0640 -15531.1127 315.0640 -15513.0112 -15512.8618 313.6240 PRESSURE: 382550 0 0 0 0 0 0 0 0 0 GPRESSURE: 382550 0 0 0 0 0 0 0 0 0 PRESSAVG: 382550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382550 0 0 0 0 0 0 0 0 0 ENERGY: 382550 220.9663 746.8615 279.6006 46.3532 -22702.1073 1511.7190 4.4442 0.0000 4361.3414 -15530.8211 314.3632 -15512.7419 -15512.6920 312.9128 PRESSURE: 382600 0 0 0 0 0 0 0 0 0 GPRESSURE: 382600 0 0 0 0 0 0 0 0 0 PRESSAVG: 382600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382600 0 0 0 0 0 0 0 0 0 ENERGY: 382600 238.0397 701.2179 294.3767 44.8909 -22804.2604 1585.1380 3.5187 0.0000 4406.7356 -15530.3428 317.6352 -15511.9814 -15512.9660 314.2157 PRESSURE: 382650 0 0 0 0 0 0 0 0 0 GPRESSURE: 382650 0 0 0 0 0 0 0 0 0 PRESSAVG: 382650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382650 0 0 0 0 0 0 0 0 0 ENERGY: 382650 230.0081 683.8898 301.4057 41.0783 -22756.3313 1560.8073 7.8190 0.0000 4400.0908 -15531.2323 317.1563 -15513.2464 -15512.8330 314.5822 PRESSURE: 382700 0 0 0 0 0 0 0 0 0 GPRESSURE: 382700 0 0 0 0 0 0 0 0 0 PRESSAVG: 382700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382700 0 0 0 0 0 0 0 0 0 ENERGY: 382700 240.0498 720.1663 303.1138 35.3480 -22846.6806 1609.0595 3.5183 0.0000 4403.1422 -15532.2827 317.3762 -15514.7441 -15512.8371 313.7192 PRESSURE: 382750 0 0 0 0 0 0 0 0 0 GPRESSURE: 382750 0 0 0 0 0 0 0 0 0 PRESSAVG: 382750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382750 0 0 0 0 0 0 0 0 0 ENERGY: 382750 224.3227 716.0815 293.0609 33.6973 -22742.8326 1573.4161 1.5953 0.0000 4369.4265 -15531.2323 314.9460 -15513.2522 -15512.7484 315.8873 PRESSURE: 382800 0 0 0 0 0 0 0 0 0 GPRESSURE: 382800 0 0 0 0 0 0 0 0 0 PRESSAVG: 382800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382800 0 0 0 0 0 0 0 0 0 ENERGY: 382800 219.4876 759.6591 306.8832 45.8546 -22699.4824 1510.8594 1.4720 0.0000 4324.7004 -15530.5662 311.7222 -15512.1635 -15512.8279 313.3896 PRESSURE: 382850 0 0 0 0 0 0 0 0 0 GPRESSURE: 382850 0 0 0 0 0 0 0 0 0 PRESSAVG: 382850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382850 0 0 0 0 0 0 0 0 0 ENERGY: 382850 224.0590 737.5225 289.7305 45.6829 -22812.2301 1699.9645 2.5376 0.0000 4282.2519 -15530.4812 308.6625 -15511.8591 -15512.9714 315.0849 PRESSURE: 382900 0 0 0 0 0 0 0 0 0 GPRESSURE: 382900 0 0 0 0 0 0 0 0 0 PRESSAVG: 382900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382900 0 0 0 0 0 0 0 0 0 ENERGY: 382900 253.2052 696.3958 306.1947 49.0684 -22887.9657 1655.1834 5.1526 0.0000 4391.9133 -15530.8524 316.5668 -15512.3507 -15512.7833 314.6987 PRESSURE: 382950 0 0 0 0 0 0 0 0 0 GPRESSURE: 382950 0 0 0 0 0 0 0 0 0 PRESSAVG: 382950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382950 0 0 0 0 0 0 0 0 0 ENERGY: 382950 238.4256 695.5250 298.6949 42.5578 -22681.1685 1518.1287 3.0429 0.0000 4354.2140 -15530.5795 313.8495 -15512.1538 -15512.2396 317.2736 PRESSURE: 383000 0 0 0 0 0 0 0 0 0 GPRESSURE: 383000 0 0 0 0 0 0 0 0 0 PRESSAVG: 383000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383000 0 0 0 0 0 0 0 0 0 TIMING: 383000 CPU: 54395.9, 0.142254/step Wall: 54455.7, 0.142234/step, 4.62259 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 383000 219.2626 734.4039 289.7352 39.9556 -22627.2115 1524.0887 2.0402 0.0000 4286.2121 -15531.5132 308.9479 -15513.3357 -15512.7451 311.5725 PRESSURE: 383050 0 0 0 0 0 0 0 0 0 GPRESSURE: 383050 0 0 0 0 0 0 0 0 0 PRESSAVG: 383050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383050 0 0 0 0 0 0 0 0 0 ENERGY: 383050 214.7300 722.7339 290.7855 33.4021 -22867.5430 1626.0085 4.1534 0.0000 4443.9467 -15531.7830 320.3174 -15513.5516 -15512.9455 315.3363 PRESSURE: 383100 0 0 0 0 0 0 0 0 0 GPRESSURE: 383100 0 0 0 0 0 0 0 0 0 PRESSAVG: 383100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383100 0 0 0 0 0 0 0 0 0 ENERGY: 383100 248.8173 721.7721 297.4674 38.8600 -22781.0788 1562.5583 2.9187 0.0000 4378.4047 -15530.2803 315.5931 -15511.5591 -15513.0582 315.1185 PRESSURE: 383150 0 0 0 0 0 0 0 0 0 GPRESSURE: 383150 0 0 0 0 0 0 0 0 0 PRESSAVG: 383150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383150 0 0 0 0 0 0 0 0 0 ENERGY: 383150 239.5197 722.7506 312.6715 39.4850 -22780.3066 1583.3793 4.6629 0.0000 4346.6602 -15531.1774 313.3050 -15513.0046 -15512.6159 317.2189 PRESSURE: 383200 0 0 0 0 0 0 0 0 0 GPRESSURE: 383200 0 0 0 0 0 0 0 0 0 PRESSAVG: 383200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383200 0 0 0 0 0 0 0 0 0 ENERGY: 383200 246.6510 694.6054 288.1615 38.0825 -22748.1905 1551.0035 3.3157 0.0000 4394.6364 -15531.7345 316.7631 -15513.4481 -15513.2143 315.5724 PRESSURE: 383250 0 0 0 0 0 0 0 0 0 GPRESSURE: 383250 0 0 0 0 0 0 0 0 0 PRESSAVG: 383250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383250 0 0 0 0 0 0 0 0 0 ENERGY: 383250 228.4398 711.3435 290.8930 42.1981 -22808.8351 1597.0309 4.7228 0.0000 4402.6812 -15531.5259 317.3430 -15513.4241 -15512.5487 315.4051 PRESSURE: 383300 0 0 0 0 0 0 0 0 0 GPRESSURE: 383300 0 0 0 0 0 0 0 0 0 PRESSAVG: 383300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383300 0 0 0 0 0 0 0 0 0 ENERGY: 383300 231.7288 730.2479 297.9349 48.1387 -22921.1614 1668.0199 3.8017 0.0000 4409.9428 -15531.3467 317.8664 -15513.0450 -15512.9487 318.1221 PRESSURE: 383350 0 0 0 0 0 0 0 0 0 GPRESSURE: 383350 0 0 0 0 0 0 0 0 0 PRESSAVG: 383350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383350 0 0 0 0 0 0 0 0 0 ENERGY: 383350 235.4051 694.4064 301.1125 45.5149 -22986.9261 1743.5915 7.2266 0.0000 4428.2271 -15531.4419 319.1843 -15513.1540 -15512.8009 316.9743 PRESSURE: 383400 0 0 0 0 0 0 0 0 0 GPRESSURE: 383400 0 0 0 0 0 0 0 0 0 PRESSAVG: 383400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383400 0 0 0 0 0 0 0 0 0 ENERGY: 383400 240.5043 706.6045 292.9691 38.5395 -22783.4100 1603.9258 3.4147 0.0000 4367.4861 -15529.9660 314.8061 -15511.3621 -15512.3070 316.6563 PRESSURE: 383450 0 0 0 0 0 0 0 0 0 GPRESSURE: 383450 0 0 0 0 0 0 0 0 0 PRESSAVG: 383450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383450 0 0 0 0 0 0 0 0 0 ENERGY: 383450 246.9758 681.4697 300.1157 43.5367 -22885.0676 1634.5407 3.5255 0.0000 4442.6237 -15532.2798 320.2220 -15513.9332 -15513.2954 317.0387 PRESSURE: 383500 0 0 0 0 0 0 0 0 0 GPRESSURE: 383500 0 0 0 0 0 0 0 0 0 PRESSAVG: 383500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383500 0 0 0 0 0 0 0 0 0 TIMING: 383500 CPU: 54467.2, 0.142646/step Wall: 54527, 0.142625/step, 4.6155 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 383500 250.6039 709.1806 297.9220 43.4959 -22785.7291 1563.6131 4.0422 0.0000 4385.4120 -15531.4594 316.0982 -15513.1489 -15512.8043 314.9508 PRESSURE: 383550 0 0 0 0 0 0 0 0 0 GPRESSURE: 383550 0 0 0 0 0 0 0 0 0 PRESSAVG: 383550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383550 0 0 0 0 0 0 0 0 0 ENERGY: 383550 237.2633 733.9222 292.5947 40.3705 -22709.2233 1515.2499 11.4731 0.0000 4347.3893 -15530.9604 313.3576 -15512.4093 -15513.0815 313.1521 PRESSURE: 383600 0 0 0 0 0 0 0 0 0 GPRESSURE: 383600 0 0 0 0 0 0 0 0 0 PRESSAVG: 383600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383600 0 0 0 0 0 0 0 0 0 ENERGY: 383600 248.1386 740.2502 292.1875 47.6269 -22744.1644 1628.0564 10.6237 0.0000 4247.6212 -15529.6599 306.1663 -15510.9928 -15512.3621 313.2194 PRESSURE: 383650 0 0 0 0 0 0 0 0 0 GPRESSURE: 383650 0 0 0 0 0 0 0 0 0 PRESSAVG: 383650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383650 0 0 0 0 0 0 0 0 0 ENERGY: 383650 248.1273 697.7566 289.3301 40.7895 -22684.2066 1557.0272 3.1973 0.0000 4316.6409 -15531.3378 311.1412 -15513.1359 -15512.8896 312.7457 PRESSURE: 383700 0 0 0 0 0 0 0 0 0 GPRESSURE: 383700 0 0 0 0 0 0 0 0 0 PRESSAVG: 383700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383700 0 0 0 0 0 0 0 0 0 ENERGY: 383700 228.7238 722.4465 281.8030 36.3607 -22831.9007 1622.1143 7.8250 0.0000 4399.9610 -15532.6664 317.1469 -15514.8548 -15512.8889 313.3664 PRESSURE: 383750 0 0 0 0 0 0 0 0 0 GPRESSURE: 383750 0 0 0 0 0 0 0 0 0 PRESSAVG: 383750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383750 0 0 0 0 0 0 0 0 0 ENERGY: 383750 236.8857 725.1263 293.9779 44.4113 -22830.9293 1616.7026 3.6375 0.0000 4379.5451 -15530.6429 315.6753 -15511.9724 -15512.8527 316.2732 PRESSURE: 383800 0 0 0 0 0 0 0 0 0 GPRESSURE: 383800 0 0 0 0 0 0 0 0 0 PRESSAVG: 383800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383800 0 0 0 0 0 0 0 0 0 ENERGY: 383800 225.7770 708.7590 297.1764 41.7899 -22902.3566 1645.6618 5.3430 0.0000 4445.8450 -15532.0045 320.4542 -15513.6782 -15513.0521 315.8079 PRESSURE: 383850 0 0 0 0 0 0 0 0 0 GPRESSURE: 383850 0 0 0 0 0 0 0 0 0 PRESSAVG: 383850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383850 0 0 0 0 0 0 0 0 0 ENERGY: 383850 223.4545 738.1461 282.6880 45.3452 -22850.6283 1668.4308 3.5734 0.0000 4357.7563 -15531.2340 314.1048 -15512.8030 -15512.5746 317.6535 PRESSURE: 383900 0 0 0 0 0 0 0 0 0 GPRESSURE: 383900 0 0 0 0 0 0 0 0 0 PRESSAVG: 383900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383900 0 0 0 0 0 0 0 0 0 ENERGY: 383900 250.8718 695.0759 281.5576 43.9308 -22579.9307 1524.0981 7.6079 0.0000 4247.5521 -15529.2363 306.1613 -15510.5193 -15512.3598 311.6342 PRESSURE: 383950 0 0 0 0 0 0 0 0 0 GPRESSURE: 383950 0 0 0 0 0 0 0 0 0 PRESSAVG: 383950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383950 0 0 0 0 0 0 0 0 0 ENERGY: 383950 232.0062 691.7576 299.5839 42.9640 -22711.9052 1580.1375 3.2355 0.0000 4330.1386 -15532.0820 312.1141 -15514.0900 -15512.4814 311.5325 PRESSURE: 384000 0 0 0 0 0 0 0 0 0 GPRESSURE: 384000 0 0 0 0 0 0 0 0 0 PRESSAVG: 384000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384000 0 0 0 0 0 0 0 0 0 TIMING: 384000 CPU: 54538.2, 0.141994/step Wall: 54598, 0.141975/step, 4.57474 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 384000 257.5068 703.9430 292.4706 43.0840 -22838.0476 1700.9353 3.1270 0.0000 4307.2836 -15529.6973 310.4668 -15510.6274 -15512.7725 312.2883 PRESSURE: 384050 0 0 0 0 0 0 0 0 0 GPRESSURE: 384050 0 0 0 0 0 0 0 0 0 PRESSAVG: 384050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384050 0 0 0 0 0 0 0 0 0 ENERGY: 384050 251.3059 701.7306 301.8916 48.8750 -22791.6738 1600.0326 5.8202 0.0000 4351.4233 -15530.5945 313.6483 -15511.6899 -15512.6766 315.8892 PRESSURE: 384100 0 0 0 0 0 0 0 0 0 GPRESSURE: 384100 0 0 0 0 0 0 0 0 0 PRESSAVG: 384100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384100 0 0 0 0 0 0 0 0 0 ENERGY: 384100 243.0969 705.3395 282.1411 45.3759 -22761.7292 1614.0972 7.0226 0.0000 4335.3362 -15529.3198 312.4888 -15510.1475 -15512.5015 315.3375 PRESSURE: 384150 0 0 0 0 0 0 0 0 0 GPRESSURE: 384150 0 0 0 0 0 0 0 0 0 PRESSAVG: 384150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384150 0 0 0 0 0 0 0 0 0 ENERGY: 384150 207.7322 714.3440 283.8905 38.7988 -22728.0570 1566.5881 3.0710 0.0000 4381.7286 -15531.9038 315.8327 -15513.6911 -15512.8046 315.0788 PRESSURE: 384200 0 0 0 0 0 0 0 0 0 GPRESSURE: 384200 0 0 0 0 0 0 0 0 0 PRESSAVG: 384200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384200 0 0 0 0 0 0 0 0 0 ENERGY: 384200 225.9539 726.5917 284.3695 47.2604 -22823.2361 1611.4175 7.7970 0.0000 4388.4792 -15531.3671 316.3193 -15512.9376 -15513.0462 315.8347 PRESSURE: 384250 0 0 0 0 0 0 0 0 0 GPRESSURE: 384250 0 0 0 0 0 0 0 0 0 PRESSAVG: 384250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384250 0 0 0 0 0 0 0 0 0 ENERGY: 384250 224.9963 676.2437 284.3007 38.7078 -22596.3405 1537.4467 6.8434 0.0000 4296.4930 -15531.3089 309.6890 -15513.0906 -15512.7481 312.7562 PRESSURE: 384300 0 0 0 0 0 0 0 0 0 GPRESSURE: 384300 0 0 0 0 0 0 0 0 0 PRESSAVG: 384300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384300 0 0 0 0 0 0 0 0 0 ENERGY: 384300 234.3943 699.9573 288.2438 40.2020 -22770.9326 1631.1189 6.4099 0.0000 4340.2474 -15530.3590 312.8428 -15511.8511 -15512.6136 311.8219 PRESSURE: 384350 0 0 0 0 0 0 0 0 0 GPRESSURE: 384350 0 0 0 0 0 0 0 0 0 PRESSAVG: 384350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384350 0 0 0 0 0 0 0 0 0 ENERGY: 384350 240.9261 721.4329 283.5002 36.0757 -22813.0357 1618.1950 4.1477 0.0000 4377.9564 -15530.8018 315.5608 -15512.4801 -15512.5465 318.3126 PRESSURE: 384400 0 0 0 0 0 0 0 0 0 GPRESSURE: 384400 0 0 0 0 0 0 0 0 0 PRESSAVG: 384400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384400 0 0 0 0 0 0 0 0 0 ENERGY: 384400 230.5385 719.3207 287.1256 34.7397 -22824.9032 1626.0157 4.6675 0.0000 4391.4916 -15531.0039 316.5364 -15512.5723 -15512.7296 316.8396 PRESSURE: 384450 0 0 0 0 0 0 0 0 0 GPRESSURE: 384450 0 0 0 0 0 0 0 0 0 PRESSAVG: 384450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384450 0 0 0 0 0 0 0 0 0 ENERGY: 384450 240.3792 741.8126 288.7900 40.5952 -22828.3978 1639.2818 3.6224 0.0000 4343.5985 -15530.3181 313.0843 -15511.8290 -15512.2485 316.7992 PRESSURE: 384500 0 0 0 0 0 0 0 0 0 GPRESSURE: 384500 0 0 0 0 0 0 0 0 0 PRESSAVG: 384500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384500 0 0 0 0 0 0 0 0 0 TIMING: 384500 CPU: 54609.6, 0.142648/step Wall: 54669.6, 0.143291/step, 4.59726 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 384500 247.7561 692.6376 288.6173 42.8437 -22700.5350 1512.6328 2.9390 0.0000 4383.3646 -15529.7439 315.9506 -15511.1284 -15512.4301 315.4477 PRESSURE: 384550 0 0 0 0 0 0 0 0 0 GPRESSURE: 384550 0 0 0 0 0 0 0 0 0 PRESSAVG: 384550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384550 0 0 0 0 0 0 0 0 0 ENERGY: 384550 225.3165 702.3348 284.8992 42.2745 -22730.4436 1579.5259 5.3829 0.0000 4357.6803 -15533.0295 314.0993 -15515.3759 -15513.0039 314.0146 PRESSURE: 384600 0 0 0 0 0 0 0 0 0 GPRESSURE: 384600 0 0 0 0 0 0 0 0 0 PRESSAVG: 384600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384600 0 0 0 0 0 0 0 0 0 ENERGY: 384600 247.8724 743.7864 291.9412 42.7276 -22959.5089 1707.4984 6.5919 0.0000 4389.3726 -15529.7184 316.3837 -15510.8168 -15512.8588 316.7836 PRESSURE: 384650 0 0 0 0 0 0 0 0 0 GPRESSURE: 384650 0 0 0 0 0 0 0 0 0 PRESSAVG: 384650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384650 0 0 0 0 0 0 0 0 0 ENERGY: 384650 222.7019 724.0056 297.0600 47.1177 -22824.3270 1574.9791 7.6569 0.0000 4419.0606 -15531.7451 318.5236 -15513.6130 -15512.9929 316.8375 PRESSURE: 384700 0 0 0 0 0 0 0 0 0 GPRESSURE: 384700 0 0 0 0 0 0 0 0 0 PRESSAVG: 384700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384700 0 0 0 0 0 0 0 0 0 ENERGY: 384700 237.9799 725.3345 285.3537 37.8692 -22823.6154 1655.0441 5.9345 0.0000 4346.3459 -15529.7537 313.2824 -15511.0714 -15512.4969 316.2196 PRESSURE: 384750 0 0 0 0 0 0 0 0 0 GPRESSURE: 384750 0 0 0 0 0 0 0 0 0 PRESSAVG: 384750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384750 0 0 0 0 0 0 0 0 0 ENERGY: 384750 207.7029 718.2803 289.7070 43.1938 -22794.6172 1604.4391 5.1451 0.0000 4394.1501 -15531.9989 316.7281 -15513.9568 -15512.6747 315.1005 PRESSURE: 384800 0 0 0 0 0 0 0 0 0 GPRESSURE: 384800 0 0 0 0 0 0 0 0 0 PRESSAVG: 384800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384800 0 0 0 0 0 0 0 0 0 ENERGY: 384800 239.3669 712.3749 291.9917 39.8361 -22781.6776 1626.3805 2.3194 0.0000 4339.1443 -15530.2638 312.7633 -15511.5118 -15512.9532 312.0687 PRESSURE: 384850 0 0 0 0 0 0 0 0 0 GPRESSURE: 384850 0 0 0 0 0 0 0 0 0 PRESSAVG: 384850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384850 0 0 0 0 0 0 0 0 0 ENERGY: 384850 215.7980 715.2502 279.1026 37.9021 -22595.0115 1458.6015 3.6526 0.0000 4353.2274 -15531.4771 313.7784 -15513.4588 -15512.8219 311.4986 PRESSURE: 384900 0 0 0 0 0 0 0 0 0 GPRESSURE: 384900 0 0 0 0 0 0 0 0 0 PRESSAVG: 384900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384900 0 0 0 0 0 0 0 0 0 ENERGY: 384900 241.0494 711.0855 294.4395 37.2898 -22791.1851 1588.3960 4.5180 0.0000 4383.3914 -15531.0155 315.9526 -15512.4141 -15513.2382 311.7549 PRESSURE: 384950 0 0 0 0 0 0 0 0 0 GPRESSURE: 384950 0 0 0 0 0 0 0 0 0 PRESSAVG: 384950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384950 0 0 0 0 0 0 0 0 0 ENERGY: 384950 243.2316 676.3410 280.4058 39.6117 -22789.8724 1638.5842 2.6906 0.0000 4376.3328 -15532.6747 315.4438 -15514.7330 -15512.7426 316.0270 PRESSURE: 385000 0 0 0 0 0 0 0 0 0 GPRESSURE: 385000 0 0 0 0 0 0 0 0 0 PRESSAVG: 385000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385000 0 0 0 0 0 0 0 0 0 TIMING: 385000 CPU: 54680.7, 0.142252/step Wall: 54740.7, 0.142232/step, 4.54352 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 385000 241.4824 701.9532 295.0777 44.5425 -22827.0517 1605.0662 6.6285 0.0000 4402.2843 -15530.0170 317.3144 -15511.3372 -15512.9825 313.4821 PRESSURE: 385050 0 0 0 0 0 0 0 0 0 GPRESSURE: 385050 0 0 0 0 0 0 0 0 0 PRESSAVG: 385050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385050 0 0 0 0 0 0 0 0 0 ENERGY: 385050 212.5470 728.7578 304.3977 39.8019 -22709.3896 1580.8021 3.4989 0.0000 4309.8473 -15529.7367 310.6516 -15511.0913 -15512.8206 314.3840 PRESSURE: 385100 0 0 0 0 0 0 0 0 0 GPRESSURE: 385100 0 0 0 0 0 0 0 0 0 PRESSAVG: 385100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385100 0 0 0 0 0 0 0 0 0 ENERGY: 385100 224.6538 693.6772 300.4867 36.5657 -22912.0634 1712.2787 2.3255 0.0000 4411.0049 -15531.0709 317.9429 -15512.4791 -15513.2879 314.8245 PRESSURE: 385150 0 0 0 0 0 0 0 0 0 GPRESSURE: 385150 0 0 0 0 0 0 0 0 0 PRESSAVG: 385150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385150 0 0 0 0 0 0 0 0 0 ENERGY: 385150 239.1407 702.6036 280.4614 35.8961 -22768.9470 1593.6346 3.7653 0.0000 4382.0565 -15531.3888 315.8564 -15512.8038 -15512.8639 317.2583 PRESSURE: 385200 0 0 0 0 0 0 0 0 0 GPRESSURE: 385200 0 0 0 0 0 0 0 0 0 PRESSAVG: 385200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385200 0 0 0 0 0 0 0 0 0 ENERGY: 385200 220.7524 718.1333 289.7862 41.8410 -22779.3159 1625.4812 3.5685 0.0000 4347.6520 -15532.1013 313.3765 -15514.0164 -15512.9571 313.4481 PRESSURE: 385250 0 0 0 0 0 0 0 0 0 GPRESSURE: 385250 0 0 0 0 0 0 0 0 0 PRESSAVG: 385250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385250 0 0 0 0 0 0 0 0 0 ENERGY: 385250 224.8263 696.0199 312.6814 39.0229 -22691.8776 1558.4047 1.8795 0.0000 4327.6403 -15531.4026 311.9341 -15513.0497 -15512.7457 310.5491 PRESSURE: 385300 0 0 0 0 0 0 0 0 0 GPRESSURE: 385300 0 0 0 0 0 0 0 0 0 PRESSAVG: 385300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385300 0 0 0 0 0 0 0 0 0 ENERGY: 385300 237.3242 718.2267 295.6611 45.9328 -22765.8483 1591.0533 6.1041 0.0000 4341.2303 -15530.3158 312.9136 -15511.6043 -15512.8424 314.0439 PRESSURE: 385350 0 0 0 0 0 0 0 0 0 GPRESSURE: 385350 0 0 0 0 0 0 0 0 0 PRESSAVG: 385350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385350 0 0 0 0 0 0 0 0 0 ENERGY: 385350 242.5997 687.1310 292.5397 50.0269 -22643.1712 1541.8946 3.3070 0.0000 4293.5520 -15532.1204 309.4770 -15513.8408 -15512.7025 312.5337 PRESSURE: 385400 0 0 0 0 0 0 0 0 0 GPRESSURE: 385400 0 0 0 0 0 0 0 0 0 PRESSAVG: 385400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385400 0 0 0 0 0 0 0 0 0 ENERGY: 385400 232.4249 697.3816 303.3902 46.9030 -22819.7601 1678.3542 7.0418 0.0000 4324.0699 -15530.1943 311.6767 -15511.1493 -15512.9011 310.8979 PRESSURE: 385450 0 0 0 0 0 0 0 0 0 GPRESSURE: 385450 0 0 0 0 0 0 0 0 0 PRESSAVG: 385450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385450 0 0 0 0 0 0 0 0 0 ENERGY: 385450 243.5114 675.2039 300.4762 46.0687 -22824.2834 1646.9234 2.7946 0.0000 4376.7392 -15532.5659 315.4731 -15514.2733 -15512.7419 316.5616 PRESSURE: 385500 0 0 0 0 0 0 0 0 0 GPRESSURE: 385500 0 0 0 0 0 0 0 0 0 PRESSAVG: 385500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385500 0 0 0 0 0 0 0 0 0 TIMING: 385500 CPU: 54751.6, 0.141896/step Wall: 54811.7, 0.141876/step, 4.51245 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 385500 242.5105 699.0872 295.3866 39.0476 -22728.2125 1579.1106 5.2335 0.0000 4335.9540 -15531.8825 312.5333 -15513.6158 -15512.6451 313.9349 PRESSURE: 385550 0 0 0 0 0 0 0 0 0 GPRESSURE: 385550 0 0 0 0 0 0 0 0 0 PRESSAVG: 385550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385550 0 0 0 0 0 0 0 0 0 ENERGY: 385550 254.5626 679.2661 313.7893 48.2122 -22769.3523 1580.6461 7.0926 0.0000 4354.4620 -15531.3214 313.8674 -15513.0229 -15512.6053 311.9449 PRESSURE: 385600 0 0 0 0 0 0 0 0 0 GPRESSURE: 385600 0 0 0 0 0 0 0 0 0 PRESSAVG: 385600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385600 0 0 0 0 0 0 0 0 0 ENERGY: 385600 248.2364 707.7902 298.1022 46.0830 -22749.0924 1610.2643 2.9036 0.0000 4304.8783 -15530.8345 310.2934 -15512.3914 -15512.3666 314.4096 PRESSURE: 385650 0 0 0 0 0 0 0 0 0 GPRESSURE: 385650 0 0 0 0 0 0 0 0 0 PRESSAVG: 385650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385650 0 0 0 0 0 0 0 0 0 ENERGY: 385650 234.1176 701.4348 280.8782 39.3543 -22863.2987 1695.4996 4.1006 0.0000 4376.3382 -15531.5754 315.4442 -15513.2525 -15513.1669 312.9348 PRESSURE: 385700 0 0 0 0 0 0 0 0 0 GPRESSURE: 385700 0 0 0 0 0 0 0 0 0 PRESSAVG: 385700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385700 0 0 0 0 0 0 0 0 0 ENERGY: 385700 247.2426 690.5004 294.9682 37.3799 -22847.4757 1685.0875 7.4528 0.0000 4352.7700 -15532.0744 313.7454 -15513.8494 -15513.0236 313.0460 PRESSURE: 385750 0 0 0 0 0 0 0 0 0 GPRESSURE: 385750 0 0 0 0 0 0 0 0 0 PRESSAVG: 385750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385750 0 0 0 0 0 0 0 0 0 ENERGY: 385750 248.9858 698.4625 282.2145 38.2540 -22770.7685 1605.0911 6.1430 0.0000 4360.9466 -15530.6709 314.3348 -15512.1289 -15512.6081 312.9458 PRESSURE: 385800 0 0 0 0 0 0 0 0 0 GPRESSURE: 385800 0 0 0 0 0 0 0 0 0 PRESSAVG: 385800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385800 0 0 0 0 0 0 0 0 0 ENERGY: 385800 219.6300 701.6597 290.0243 42.6431 -22725.5557 1598.0232 2.2094 0.0000 4339.5671 -15531.7988 312.7937 -15513.5707 -15512.8647 312.7984 PRESSURE: 385850 0 0 0 0 0 0 0 0 0 GPRESSURE: 385850 0 0 0 0 0 0 0 0 0 PRESSAVG: 385850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385850 0 0 0 0 0 0 0 0 0 ENERGY: 385850 231.8960 695.5179 315.3312 43.5809 -22740.0916 1577.6353 4.6970 0.0000 4341.1033 -15530.3302 312.9045 -15511.6954 -15512.7818 312.6133 PRESSURE: 385900 0 0 0 0 0 0 0 0 0 GPRESSURE: 385900 0 0 0 0 0 0 0 0 0 PRESSAVG: 385900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385900 0 0 0 0 0 0 0 0 0 ENERGY: 385900 252.8377 711.9586 295.8379 39.2369 -22853.2936 1678.6326 8.6963 0.0000 4334.7262 -15531.3674 312.4448 -15513.1041 -15512.4521 313.1085 PRESSURE: 385950 0 0 0 0 0 0 0 0 0 GPRESSURE: 385950 0 0 0 0 0 0 0 0 0 PRESSAVG: 385950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385950 0 0 0 0 0 0 0 0 0 ENERGY: 385950 237.1380 708.1296 304.8692 35.6184 -22829.9909 1687.7561 8.5944 0.0000 4317.5374 -15530.3477 311.2059 -15512.0158 -15512.3020 313.7157 PRESSURE: 386000 0 0 0 0 0 0 0 0 0 GPRESSURE: 386000 0 0 0 0 0 0 0 0 0 PRESSAVG: 386000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386000 0 0 0 0 0 0 0 0 0 TIMING: 386000 CPU: 54822.7, 0.142058/step Wall: 54882.7, 0.142039/step, 4.49789 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 386000 270.7132 681.4235 309.2056 39.5203 -22861.1759 1648.9780 3.7213 0.0000 4376.9989 -15530.6151 315.4918 -15512.1679 -15512.8395 315.9573 PRESSURE: 386050 0 0 0 0 0 0 0 0 0 GPRESSURE: 386050 0 0 0 0 0 0 0 0 0 PRESSAVG: 386050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386050 0 0 0 0 0 0 0 0 0 ENERGY: 386050 245.6418 701.7212 309.2568 40.5862 -22737.1186 1531.3201 3.8770 0.0000 4373.3702 -15531.3453 315.2302 -15513.2762 -15512.5716 314.6099 PRESSURE: 386100 0 0 0 0 0 0 0 0 0 GPRESSURE: 386100 0 0 0 0 0 0 0 0 0 PRESSAVG: 386100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386100 0 0 0 0 0 0 0 0 0 ENERGY: 386100 219.8273 705.2489 304.2528 34.7438 -22653.1978 1476.8939 4.0755 0.0000 4377.2937 -15530.8619 315.5131 -15512.6432 -15512.6716 313.9232 PRESSURE: 386150 0 0 0 0 0 0 0 0 0 GPRESSURE: 386150 0 0 0 0 0 0 0 0 0 PRESSAVG: 386150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386150 0 0 0 0 0 0 0 0 0 ENERGY: 386150 221.5225 719.3709 300.7961 37.2419 -22739.4526 1588.9161 3.9567 0.0000 4337.5503 -15530.0981 312.6484 -15511.7233 -15512.5475 312.1699 PRESSURE: 386200 0 0 0 0 0 0 0 0 0 GPRESSURE: 386200 0 0 0 0 0 0 0 0 0 PRESSAVG: 386200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386200 0 0 0 0 0 0 0 0 0 ENERGY: 386200 231.8306 671.3627 315.6785 40.3961 -22671.9279 1543.5934 4.1448 0.0000 4333.3491 -15531.5727 312.3455 -15513.7897 -15512.7374 314.7409 PRESSURE: 386250 0 0 0 0 0 0 0 0 0 GPRESSURE: 386250 0 0 0 0 0 0 0 0 0 PRESSAVG: 386250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386250 0 0 0 0 0 0 0 0 0 ENERGY: 386250 238.5949 653.4467 303.2639 43.3196 -22646.2145 1556.6000 6.5515 0.0000 4314.5902 -15529.8477 310.9934 -15511.5554 -15512.4732 313.0729 PRESSURE: 386300 0 0 0 0 0 0 0 0 0 GPRESSURE: 386300 0 0 0 0 0 0 0 0 0 PRESSAVG: 386300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386300 0 0 0 0 0 0 0 0 0 ENERGY: 386300 213.9312 675.3755 303.3429 43.2709 -22781.1404 1573.3722 6.4415 0.0000 4433.3635 -15532.0428 319.5545 -15514.4124 -15513.0484 314.1079 PRESSURE: 386350 0 0 0 0 0 0 0 0 0 GPRESSURE: 386350 0 0 0 0 0 0 0 0 0 PRESSAVG: 386350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386350 0 0 0 0 0 0 0 0 0 ENERGY: 386350 229.5404 700.0925 302.6989 43.7297 -22652.8314 1547.6687 5.5318 0.0000 4292.6216 -15530.9477 309.4099 -15513.1248 -15512.5645 314.0282 PRESSURE: 386400 0 0 0 0 0 0 0 0 0 GPRESSURE: 386400 0 0 0 0 0 0 0 0 0 PRESSAVG: 386400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386400 0 0 0 0 0 0 0 0 0 ENERGY: 386400 229.5219 686.4275 286.8611 56.5429 -22782.4127 1637.0967 3.3808 0.0000 4351.8897 -15530.6920 313.6819 -15512.7388 -15512.7166 312.8354 PRESSURE: 386450 0 0 0 0 0 0 0 0 0 GPRESSURE: 386450 0 0 0 0 0 0 0 0 0 PRESSAVG: 386450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386450 0 0 0 0 0 0 0 0 0 ENERGY: 386450 236.7467 668.9098 306.5035 45.5101 -22768.9782 1610.0931 7.7052 0.0000 4362.1656 -15531.3442 314.4226 -15513.6648 -15512.3903 315.8107 PRESSURE: 386500 0 0 0 0 0 0 0 0 0 GPRESSURE: 386500 0 0 0 0 0 0 0 0 0 PRESSAVG: 386500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386500 0 0 0 0 0 0 0 0 0 TIMING: 386500 CPU: 54893.8, 0.142348/step Wall: 54954.2, 0.142968/step, 4.50745 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 386500 229.0651 682.5655 309.1006 43.2039 -22666.1911 1533.5714 5.1896 0.0000 4332.9358 -15530.5592 312.3158 -15512.6386 -15512.8438 312.0775 PRESSURE: 386550 0 0 0 0 0 0 0 0 0 GPRESSURE: 386550 0 0 0 0 0 0 0 0 0 PRESSAVG: 386550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386550 0 0 0 0 0 0 0 0 0 ENERGY: 386550 213.7568 688.6082 281.4166 39.5021 -22853.3649 1692.2930 2.0835 0.0000 4404.7254 -15530.9794 317.4903 -15512.9724 -15512.7743 316.6595 PRESSURE: 386600 0 0 0 0 0 0 0 0 0 GPRESSURE: 386600 0 0 0 0 0 0 0 0 0 PRESSAVG: 386600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386600 0 0 0 0 0 0 0 0 0 ENERGY: 386600 238.6350 683.5971 301.7553 32.5632 -22728.6887 1621.1575 8.9325 0.0000 4311.9290 -15530.1190 310.8016 -15511.8167 -15512.9156 315.0358 PRESSURE: 386650 0 0 0 0 0 0 0 0 0 GPRESSURE: 386650 0 0 0 0 0 0 0 0 0 PRESSAVG: 386650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386650 0 0 0 0 0 0 0 0 0 ENERGY: 386650 231.3065 670.6588 290.3510 48.1410 -22843.2169 1677.5683 4.0656 0.0000 4390.0226 -15531.1032 316.4305 -15512.9426 -15512.9787 314.4950 PRESSURE: 386700 0 0 0 0 0 0 0 0 0 GPRESSURE: 386700 0 0 0 0 0 0 0 0 0 PRESSAVG: 386700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386700 0 0 0 0 0 0 0 0 0 ENERGY: 386700 242.0021 659.2952 294.5764 31.0059 -22789.5247 1654.2054 3.2755 0.0000 4374.6606 -15530.5036 315.3233 -15512.3466 -15512.5518 313.5353 PRESSURE: 386750 0 0 0 0 0 0 0 0 0 GPRESSURE: 386750 0 0 0 0 0 0 0 0 0 PRESSAVG: 386750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386750 0 0 0 0 0 0 0 0 0 ENERGY: 386750 225.2138 708.4511 290.9118 41.4094 -22899.7632 1675.9807 1.8227 0.0000 4424.5661 -15531.4076 318.9204 -15513.2960 -15513.4482 314.0645 PRESSURE: 386800 0 0 0 0 0 0 0 0 0 GPRESSURE: 386800 0 0 0 0 0 0 0 0 0 PRESSAVG: 386800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386800 0 0 0 0 0 0 0 0 0 ENERGY: 386800 231.8365 693.6380 297.4211 41.4199 -22786.2597 1590.7487 4.9988 0.0000 4395.5893 -15530.6073 316.8318 -15512.4123 -15512.7407 315.2655 PRESSURE: 386850 0 0 0 0 0 0 0 0 0 GPRESSURE: 386850 0 0 0 0 0 0 0 0 0 PRESSAVG: 386850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386850 0 0 0 0 0 0 0 0 0 ENERGY: 386850 227.6798 684.5700 285.0404 48.7130 -22664.1693 1541.4439 3.2171 0.0000 4343.6775 -15529.8277 313.0900 -15511.7386 -15512.2806 313.5184 PRESSURE: 386900 0 0 0 0 0 0 0 0 0 GPRESSURE: 386900 0 0 0 0 0 0 0 0 0 PRESSAVG: 386900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386900 0 0 0 0 0 0 0 0 0 ENERGY: 386900 260.2407 695.6003 275.0333 38.0604 -22614.8160 1506.8197 5.9391 0.0000 4302.6152 -15530.5074 310.1303 -15512.5229 -15512.9250 312.3407 PRESSURE: 386950 0 0 0 0 0 0 0 0 0 GPRESSURE: 386950 0 0 0 0 0 0 0 0 0 PRESSAVG: 386950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386950 0 0 0 0 0 0 0 0 0 ENERGY: 386950 237.7907 704.6320 288.0488 36.1291 -22607.9922 1411.1238 9.8492 0.0000 4389.1693 -15531.2492 316.3690 -15513.7147 -15512.6681 313.7712 PRESSURE: 387000 0 0 0 0 0 0 0 0 0 GPRESSURE: 387000 0 0 0 0 0 0 0 0 0 PRESSAVG: 387000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387000 0 0 0 0 0 0 0 0 0 TIMING: 387000 CPU: 54964.8, 0.14197/step Wall: 55025.1, 0.14197/step, 4.45628 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 387000 216.8530 689.6967 308.3556 52.5230 -22787.2634 1582.6464 5.8876 0.0000 4399.2154 -15532.0858 317.0932 -15514.3779 -15513.4403 315.2733 PRESSURE: 387050 0 0 0 0 0 0 0 0 0 GPRESSURE: 387050 0 0 0 0 0 0 0 0 0 PRESSAVG: 387050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387050 0 0 0 0 0 0 0 0 0 ENERGY: 387050 225.5298 697.3435 302.8734 46.0050 -22874.5756 1714.1486 3.7292 0.0000 4355.0831 -15529.8631 313.9121 -15511.4606 -15512.4978 314.2548 PRESSURE: 387100 0 0 0 0 0 0 0 0 0 GPRESSURE: 387100 0 0 0 0 0 0 0 0 0 PRESSAVG: 387100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387100 0 0 0 0 0 0 0 0 0 ENERGY: 387100 226.0820 718.3067 302.4287 41.1598 -22857.1797 1707.4369 4.6232 0.0000 4326.1171 -15531.0252 311.8243 -15512.9600 -15512.5752 315.6292 PRESSURE: 387150 0 0 0 0 0 0 0 0 0 GPRESSURE: 387150 0 0 0 0 0 0 0 0 0 PRESSAVG: 387150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387150 0 0 0 0 0 0 0 0 0 ENERGY: 387150 215.2083 667.0255 304.6503 50.3288 -22636.1512 1470.9279 2.3552 0.0000 4392.8151 -15532.8401 316.6318 -15515.3663 -15512.9080 312.9852 PRESSURE: 387200 0 0 0 0 0 0 0 0 0 GPRESSURE: 387200 0 0 0 0 0 0 0 0 0 PRESSAVG: 387200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387200 0 0 0 0 0 0 0 0 0 ENERGY: 387200 236.3832 672.4045 307.9121 50.7451 -22756.3892 1569.0871 7.7597 0.0000 4380.6920 -15531.4056 315.7580 -15513.3287 -15513.1472 312.4456 PRESSURE: 387250 0 0 0 0 0 0 0 0 0 GPRESSURE: 387250 0 0 0 0 0 0 0 0 0 PRESSAVG: 387250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387250 0 0 0 0 0 0 0 0 0 ENERGY: 387250 227.1315 716.8204 284.0573 34.1591 -22864.0878 1677.1885 2.4595 0.0000 4392.1840 -15530.0875 316.5863 -15511.4392 -15512.7535 315.4016 PRESSURE: 387300 0 0 0 0 0 0 0 0 0 GPRESSURE: 387300 0 0 0 0 0 0 0 0 0 PRESSAVG: 387300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387300 0 0 0 0 0 0 0 0 0 ENERGY: 387300 204.8439 721.5277 282.2245 39.3791 -22773.8686 1591.0841 1.0975 0.0000 4401.4628 -15532.2492 317.2552 -15514.1885 -15512.7700 316.8574 PRESSURE: 387350 0 0 0 0 0 0 0 0 0 GPRESSURE: 387350 0 0 0 0 0 0 0 0 0 PRESSAVG: 387350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387350 0 0 0 0 0 0 0 0 0 ENERGY: 387350 221.1529 690.2126 286.4529 43.9024 -22752.4018 1600.4688 3.6780 0.0000 4375.8706 -15530.6636 315.4105 -15512.3188 -15512.4835 313.7679 PRESSURE: 387400 0 0 0 0 0 0 0 0 0 GPRESSURE: 387400 0 0 0 0 0 0 0 0 0 PRESSAVG: 387400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387400 0 0 0 0 0 0 0 0 0 ENERGY: 387400 245.8148 699.2313 285.1722 41.3117 -22767.0206 1614.9080 2.7176 0.0000 4347.7079 -15530.1571 313.3805 -15511.3633 -15513.3286 313.6144 PRESSURE: 387450 0 0 0 0 0 0 0 0 0 GPRESSURE: 387450 0 0 0 0 0 0 0 0 0 PRESSAVG: 387450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387450 0 0 0 0 0 0 0 0 0 ENERGY: 387450 252.2432 693.2240 277.3210 37.4049 -22735.5854 1655.9656 5.0679 0.0000 4284.6299 -15529.7289 308.8339 -15511.1822 -15512.3299 311.0489 PRESSURE: 387500 0 0 0 0 0 0 0 0 0 GPRESSURE: 387500 0 0 0 0 0 0 0 0 0 PRESSAVG: 387500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387500 0 0 0 0 0 0 0 0 0 TIMING: 387500 CPU: 55036.1, 0.14255/step Wall: 55096.4, 0.142529/step, 4.45403 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 387500 215.3554 681.3464 276.7970 42.3839 -22521.7617 1467.9266 3.7403 0.0000 4302.6637 -15531.5484 310.1338 -15513.7063 -15513.0290 310.1643 PRESSURE: 387550 0 0 0 0 0 0 0 0 0 GPRESSURE: 387550 0 0 0 0 0 0 0 0 0 PRESSAVG: 387550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387550 0 0 0 0 0 0 0 0 0 ENERGY: 387550 236.5905 679.6997 288.2220 34.8285 -22495.3300 1426.5466 8.4903 0.0000 4288.2730 -15532.6794 309.0965 -15515.5095 -15512.6053 309.8495 PRESSURE: 387600 0 0 0 0 0 0 0 0 0 GPRESSURE: 387600 0 0 0 0 0 0 0 0 0 PRESSAVG: 387600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387600 0 0 0 0 0 0 0 0 0 ENERGY: 387600 214.4411 693.8292 288.4936 46.5993 -22654.0487 1495.3860 4.0353 0.0000 4380.1874 -15531.0767 315.7216 -15513.0637 -15513.0251 309.2967 PRESSURE: 387650 0 0 0 0 0 0 0 0 0 GPRESSURE: 387650 0 0 0 0 0 0 0 0 0 PRESSAVG: 387650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387650 0 0 0 0 0 0 0 0 0 ENERGY: 387650 199.9703 717.5427 292.3580 35.3959 -22881.8082 1672.7607 2.2472 0.0000 4430.4249 -15531.1084 319.3427 -15512.7973 -15513.0844 313.1803 PRESSURE: 387700 0 0 0 0 0 0 0 0 0 GPRESSURE: 387700 0 0 0 0 0 0 0 0 0 PRESSAVG: 387700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387700 0 0 0 0 0 0 0 0 0 ENERGY: 387700 232.2139 707.8636 274.5322 34.3611 -22752.8413 1615.9682 1.9194 0.0000 4354.7294 -15531.2535 313.8866 -15512.8259 -15513.1244 317.6174 PRESSURE: 387750 0 0 0 0 0 0 0 0 0 GPRESSURE: 387750 0 0 0 0 0 0 0 0 0 PRESSAVG: 387750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387750 0 0 0 0 0 0 0 0 0 ENERGY: 387750 228.0865 679.1856 297.4073 42.1277 -22814.0688 1681.3553 1.6497 0.0000 4353.3786 -15530.8782 313.7893 -15512.4544 -15512.8112 316.0969 PRESSURE: 387800 0 0 0 0 0 0 0 0 0 GPRESSURE: 387800 0 0 0 0 0 0 0 0 0 PRESSAVG: 387800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387800 0 0 0 0 0 0 0 0 0 ENERGY: 387800 227.3420 698.5111 282.0523 35.0461 -22819.2966 1686.7400 4.8451 0.0000 4353.9140 -15530.8460 313.8279 -15512.3990 -15513.2516 316.1871 PRESSURE: 387850 0 0 0 0 0 0 0 0 0 GPRESSURE: 387850 0 0 0 0 0 0 0 0 0 PRESSAVG: 387850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387850 0 0 0 0 0 0 0 0 0 ENERGY: 387850 225.4242 703.8873 296.3303 36.7989 -22763.9296 1578.6663 3.7383 0.0000 4387.9184 -15531.1658 316.2789 -15512.8677 -15512.6167 316.2055 PRESSURE: 387900 0 0 0 0 0 0 0 0 0 GPRESSURE: 387900 0 0 0 0 0 0 0 0 0 PRESSAVG: 387900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387900 0 0 0 0 0 0 0 0 0 ENERGY: 387900 239.6798 706.5942 298.6397 44.6313 -22865.8333 1617.5510 7.2291 0.0000 4421.1385 -15530.3696 318.6734 -15511.6577 -15513.3129 315.6965 PRESSURE: 387950 0 0 0 0 0 0 0 0 0 GPRESSURE: 387950 0 0 0 0 0 0 0 0 0 PRESSAVG: 387950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387950 0 0 0 0 0 0 0 0 0 ENERGY: 387950 229.9865 692.9592 290.0918 40.6704 -22853.1934 1689.1717 4.4023 0.0000 4373.0686 -15532.8427 315.2085 -15514.9986 -15513.1813 316.9197 PRESSURE: 388000 0 0 0 0 0 0 0 0 0 GPRESSURE: 388000 0 0 0 0 0 0 0 0 0 PRESSAVG: 388000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388000 0 0 0 0 0 0 0 0 0 TIMING: 388000 CPU: 55107.4, 0.14259/step Wall: 55167.7, 0.142569/step, 4.43548 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 388000 248.4141 681.9641 296.5197 44.1993 -22810.5766 1728.4466 5.5812 0.0000 4274.7499 -15530.7017 308.1217 -15512.4620 -15512.2970 314.3530 PRESSURE: 388050 0 0 0 0 0 0 0 0 0 GPRESSURE: 388050 0 0 0 0 0 0 0 0 0 PRESSAVG: 388050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388050 0 0 0 0 0 0 0 0 0 ENERGY: 388050 240.5199 717.7084 286.5587 35.3752 -22976.8884 1731.2977 5.7753 0.0000 4428.4151 -15531.2382 319.1979 -15512.8389 -15512.8576 317.0774 PRESSURE: 388100 0 0 0 0 0 0 0 0 0 GPRESSURE: 388100 0 0 0 0 0 0 0 0 0 PRESSAVG: 388100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388100 0 0 0 0 0 0 0 0 0 ENERGY: 388100 228.6554 690.5467 298.8967 47.3296 -22767.9662 1561.3239 9.2589 0.0000 4401.9469 -15530.0081 317.2900 -15511.6036 -15512.2946 318.6096 PRESSURE: 388150 0 0 0 0 0 0 0 0 0 GPRESSURE: 388150 0 0 0 0 0 0 0 0 0 PRESSAVG: 388150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388150 0 0 0 0 0 0 0 0 0 ENERGY: 388150 230.8630 698.6496 289.7201 52.7139 -22808.7347 1605.8895 4.5466 0.0000 4394.8702 -15531.4816 316.7800 -15513.2506 -15513.2054 317.3796 PRESSURE: 388200 0 0 0 0 0 0 0 0 0 GPRESSURE: 388200 0 0 0 0 0 0 0 0 0 PRESSAVG: 388200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388200 0 0 0 0 0 0 0 0 0 ENERGY: 388200 235.8076 704.2005 290.5097 46.5924 -22855.1408 1685.7552 6.9073 0.0000 4354.0177 -15531.3503 313.8353 -15512.9683 -15512.9388 315.9388 PRESSURE: 388250 0 0 0 0 0 0 0 0 0 GPRESSURE: 388250 0 0 0 0 0 0 0 0 0 PRESSAVG: 388250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388250 0 0 0 0 0 0 0 0 0 ENERGY: 388250 229.1152 707.8852 296.1339 43.7898 -22790.2359 1638.9687 4.9293 0.0000 4338.2197 -15531.1940 312.6966 -15512.8514 -15512.7564 313.5710 PRESSURE: 388300 0 0 0 0 0 0 0 0 0 GPRESSURE: 388300 0 0 0 0 0 0 0 0 0 PRESSAVG: 388300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388300 0 0 0 0 0 0 0 0 0 ENERGY: 388300 234.4754 697.0657 295.3027 34.4937 -22828.3421 1628.3424 6.2389 0.0000 4400.5855 -15531.8377 317.1919 -15513.5586 -15513.1609 312.5613 PRESSURE: 388350 0 0 0 0 0 0 0 0 0 GPRESSURE: 388350 0 0 0 0 0 0 0 0 0 PRESSAVG: 388350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388350 0 0 0 0 0 0 0 0 0 ENERGY: 388350 242.3815 704.3347 297.9315 31.7921 -22790.2287 1597.8298 1.1396 0.0000 4384.1990 -15530.6204 316.0108 -15512.1091 -15512.6837 313.7550 PRESSURE: 388400 0 0 0 0 0 0 0 0 0 GPRESSURE: 388400 0 0 0 0 0 0 0 0 0 PRESSAVG: 388400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388400 0 0 0 0 0 0 0 0 0 ENERGY: 388400 238.5755 713.5786 300.9925 49.7095 -22835.9886 1620.4295 2.8485 0.0000 4378.7645 -15531.0901 315.6191 -15512.7113 -15512.7729 317.7989 PRESSURE: 388450 0 0 0 0 0 0 0 0 0 GPRESSURE: 388450 0 0 0 0 0 0 0 0 0 PRESSAVG: 388450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388450 0 0 0 0 0 0 0 0 0 ENERGY: 388450 238.2179 681.4029 288.8464 44.5207 -22870.5866 1639.4955 6.6812 0.0000 4439.7843 -15531.6376 320.0173 -15513.3506 -15513.0524 316.9443 PRESSURE: 388500 0 0 0 0 0 0 0 0 0 GPRESSURE: 388500 0 0 0 0 0 0 0 0 0 PRESSAVG: 388500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388500 0 0 0 0 0 0 0 0 0 TIMING: 388500 CPU: 55178.4, 0.141978/step Wall: 55239, 0.142654/step, 4.41831 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 388500 220.9859 695.3073 296.3244 41.8145 -22834.3838 1610.6488 2.6266 0.0000 4435.4775 -15531.1987 319.7069 -15512.8440 -15512.9702 316.9833 PRESSURE: 388550 0 0 0 0 0 0 0 0 0 GPRESSURE: 388550 0 0 0 0 0 0 0 0 0 PRESSAVG: 388550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388550 0 0 0 0 0 0 0 0 0 ENERGY: 388550 217.7333 688.6246 297.1691 42.1383 -22724.3736 1582.3347 3.9992 0.0000 4359.8746 -15532.4999 314.2575 -15514.6027 -15513.0942 315.9992 PRESSURE: 388600 0 0 0 0 0 0 0 0 0 GPRESSURE: 388600 0 0 0 0 0 0 0 0 0 PRESSAVG: 388600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388600 0 0 0 0 0 0 0 0 0 ENERGY: 388600 245.1637 709.7752 297.6492 43.2402 -22789.6406 1605.4424 3.7322 0.0000 4354.2664 -15530.3712 313.8533 -15511.7675 -15512.6646 313.0534 PRESSURE: 388650 0 0 0 0 0 0 0 0 0 GPRESSURE: 388650 0 0 0 0 0 0 0 0 0 PRESSAVG: 388650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388650 0 0 0 0 0 0 0 0 0 ENERGY: 388650 226.4447 701.2672 294.3273 41.2904 -22781.9329 1575.8613 3.9418 0.0000 4407.0400 -15531.7602 317.6572 -15513.7088 -15512.5639 317.1669 PRESSURE: 388700 0 0 0 0 0 0 0 0 0 GPRESSURE: 388700 0 0 0 0 0 0 0 0 0 PRESSAVG: 388700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388700 0 0 0 0 0 0 0 0 0 ENERGY: 388700 245.7680 679.1517 300.0962 48.3719 -22692.0445 1548.7736 7.6755 0.0000 4331.5295 -15530.6782 312.2144 -15512.5751 -15512.7521 313.4379 PRESSURE: 388750 0 0 0 0 0 0 0 0 0 GPRESSURE: 388750 0 0 0 0 0 0 0 0 0 PRESSAVG: 388750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388750 0 0 0 0 0 0 0 0 0 ENERGY: 388750 228.4312 711.0502 288.7755 38.8774 -22831.0879 1630.3984 2.9482 0.0000 4399.6099 -15530.9971 317.1216 -15512.9604 -15512.9649 315.4224 PRESSURE: 388800 0 0 0 0 0 0 0 0 0 GPRESSURE: 388800 0 0 0 0 0 0 0 0 0 PRESSAVG: 388800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388800 0 0 0 0 0 0 0 0 0 ENERGY: 388800 237.1432 669.9423 310.2432 38.1477 -22919.4958 1649.9323 4.6798 0.0000 4476.4668 -15532.9405 322.6614 -15515.3610 -15513.3395 315.7324 PRESSURE: 388850 0 0 0 0 0 0 0 0 0 GPRESSURE: 388850 0 0 0 0 0 0 0 0 0 PRESSAVG: 388850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388850 0 0 0 0 0 0 0 0 0 ENERGY: 388850 236.0764 711.3130 312.9243 40.2347 -22702.6717 1552.0218 3.0550 0.0000 4315.9042 -15531.1424 311.0881 -15513.0941 -15512.9708 314.6253 PRESSURE: 388900 0 0 0 0 0 0 0 0 0 GPRESSURE: 388900 0 0 0 0 0 0 0 0 0 PRESSAVG: 388900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388900 0 0 0 0 0 0 0 0 0 ENERGY: 388900 221.2143 718.4979 279.1392 41.6567 -22774.5541 1642.9698 5.1086 0.0000 4333.9712 -15531.9964 312.3904 -15514.1089 -15513.4292 311.6777 PRESSURE: 388950 0 0 0 0 0 0 0 0 0 GPRESSURE: 388950 0 0 0 0 0 0 0 0 0 PRESSAVG: 388950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388950 0 0 0 0 0 0 0 0 0 ENERGY: 388950 222.5677 722.3986 297.8827 38.2257 -22638.9494 1494.8944 1.7747 0.0000 4330.5903 -15530.6153 312.1467 -15512.4276 -15512.7737 315.0807 PRESSURE: 389000 0 0 0 0 0 0 0 0 0 GPRESSURE: 389000 0 0 0 0 0 0 0 0 0 PRESSAVG: 389000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389000 0 0 0 0 0 0 0 0 0 TIMING: 389000 CPU: 55249.7, 0.14258/step Wall: 55310.3, 0.14256/step, 4.39559 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 389000 243.6958 708.1994 294.6561 41.4592 -22711.9035 1623.5701 1.6462 0.0000 4268.1872 -15530.4896 307.6487 -15512.1405 -15513.1048 312.6632 PRESSURE: 389050 0 0 0 0 0 0 0 0 0 GPRESSURE: 389050 0 0 0 0 0 0 0 0 0 PRESSAVG: 389050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389050 0 0 0 0 0 0 0 0 0 ENERGY: 389050 219.8919 715.4776 299.4662 43.5935 -22723.6470 1565.5513 5.5518 0.0000 4343.4477 -15530.6670 313.0734 -15512.2943 -15513.1455 311.7735 PRESSURE: 389100 0 0 0 0 0 0 0 0 0 GPRESSURE: 389100 0 0 0 0 0 0 0 0 0 PRESSAVG: 389100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389100 0 0 0 0 0 0 0 0 0 ENERGY: 389100 207.1308 690.0958 302.9446 38.9823 -22756.2355 1619.2411 1.8052 0.0000 4363.8899 -15532.1460 314.5469 -15514.3267 -15513.2078 313.6011 PRESSURE: 389150 0 0 0 0 0 0 0 0 0 GPRESSURE: 389150 0 0 0 0 0 0 0 0 0 PRESSAVG: 389150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389150 0 0 0 0 0 0 0 0 0 ENERGY: 389150 237.8026 690.2445 296.7808 39.5587 -22816.1879 1663.3421 2.6419 0.0000 4354.0906 -15531.7266 313.8406 -15513.8251 -15512.8128 313.6795 PRESSURE: 389200 0 0 0 0 0 0 0 0 0 GPRESSURE: 389200 0 0 0 0 0 0 0 0 0 PRESSAVG: 389200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389200 0 0 0 0 0 0 0 0 0 ENERGY: 389200 231.5946 737.8264 288.6595 41.0403 -22753.6003 1509.3776 2.4803 0.0000 4410.3689 -15532.2527 317.8971 -15514.6183 -15512.7134 315.0265 PRESSURE: 389250 0 0 0 0 0 0 0 0 0 GPRESSURE: 389250 0 0 0 0 0 0 0 0 0 PRESSAVG: 389250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389250 0 0 0 0 0 0 0 0 0 ENERGY: 389250 239.6251 723.1844 304.6950 41.9591 -22981.8038 1702.5088 2.4287 0.0000 4435.9553 -15531.4474 319.7414 -15513.2247 -15513.1131 317.4290 PRESSURE: 389300 0 0 0 0 0 0 0 0 0 GPRESSURE: 389300 0 0 0 0 0 0 0 0 0 PRESSAVG: 389300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389300 0 0 0 0 0 0 0 0 0 ENERGY: 389300 230.3594 722.7500 295.6195 39.3540 -22995.4881 1772.5530 6.1933 0.0000 4397.4966 -15531.1623 316.9693 -15512.6320 -15513.0848 317.3804 PRESSURE: 389350 0 0 0 0 0 0 0 0 0 GPRESSURE: 389350 0 0 0 0 0 0 0 0 0 PRESSAVG: 389350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389350 0 0 0 0 0 0 0 0 0 ENERGY: 389350 232.5546 701.9776 301.1269 48.4638 -22770.2259 1557.1687 5.6877 0.0000 4390.7013 -15532.5453 316.4795 -15514.3754 -15513.1411 314.9058 PRESSURE: 389400 0 0 0 0 0 0 0 0 0 GPRESSURE: 389400 0 0 0 0 0 0 0 0 0 PRESSAVG: 389400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389400 0 0 0 0 0 0 0 0 0 ENERGY: 389400 219.4011 724.0945 310.1672 38.1715 -22824.0664 1605.7088 3.9905 0.0000 4391.9927 -15530.5401 316.5725 -15511.9614 -15512.8992 314.8042 PRESSURE: 389450 0 0 0 0 0 0 0 0 0 GPRESSURE: 389450 0 0 0 0 0 0 0 0 0 PRESSAVG: 389450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389450 0 0 0 0 0 0 0 0 0 ENERGY: 389450 227.3888 685.5709 294.9736 39.5029 -22725.4411 1537.2736 9.3220 0.0000 4400.3133 -15531.0961 317.1723 -15512.9730 -15512.7473 313.5122 PRESSURE: 389500 0 0 0 0 0 0 0 0 0 GPRESSURE: 389500 0 0 0 0 0 0 0 0 0 PRESSAVG: 389500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389500 0 0 0 0 0 0 0 0 0 TIMING: 389500 CPU: 55320.9, 0.142526/step Wall: 55381.6, 0.142507/step, 4.37416 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 389500 227.1074 696.6737 299.8715 42.1832 -22823.0633 1615.0541 3.9508 0.0000 4406.9828 -15531.2399 317.6530 -15513.1350 -15512.8563 317.7270 PRESSURE: 389550 0 0 0 0 0 0 0 0 0 GPRESSURE: 389550 0 0 0 0 0 0 0 0 0 PRESSAVG: 389550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389550 0 0 0 0 0 0 0 0 0 ENERGY: 389550 219.0545 723.5944 298.0482 37.6834 -22847.1620 1667.1539 4.3248 0.0000 4365.0962 -15532.2065 314.6339 -15514.3555 -15513.1386 313.5246 PRESSURE: 389600 0 0 0 0 0 0 0 0 0 GPRESSURE: 389600 0 0 0 0 0 0 0 0 0 PRESSAVG: 389600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389600 0 0 0 0 0 0 0 0 0 ENERGY: 389600 220.7908 717.2346 294.8469 40.9861 -22682.4807 1495.8567 6.7316 0.0000 4374.4307 -15531.6033 315.3067 -15513.5038 -15513.2454 311.9434 PRESSURE: 389650 0 0 0 0 0 0 0 0 0 GPRESSURE: 389650 0 0 0 0 0 0 0 0 0 PRESSAVG: 389650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389650 0 0 0 0 0 0 0 0 0 ENERGY: 389650 239.2855 727.4798 300.5211 34.9665 -22855.7069 1687.3426 3.8375 0.0000 4331.4429 -15530.8309 312.2082 -15512.4956 -15512.8729 313.4969 PRESSURE: 389700 0 0 0 0 0 0 0 0 0 GPRESSURE: 389700 0 0 0 0 0 0 0 0 0 PRESSAVG: 389700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389700 0 0 0 0 0 0 0 0 0 ENERGY: 389700 221.8325 721.7029 291.9651 50.6883 -22756.4805 1569.6969 6.8041 0.0000 4361.9989 -15531.7919 314.4106 -15514.0063 -15512.8614 315.0390 PRESSURE: 389750 0 0 0 0 0 0 0 0 0 GPRESSURE: 389750 0 0 0 0 0 0 0 0 0 PRESSAVG: 389750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389750 0 0 0 0 0 0 0 0 0 ENERGY: 389750 244.9202 674.0082 294.3895 42.8666 -22794.1400 1657.5767 2.4261 0.0000 4347.1671 -15530.7856 313.3415 -15512.4056 -15513.0805 313.9440 PRESSURE: 389800 0 0 0 0 0 0 0 0 0 GPRESSURE: 389800 0 0 0 0 0 0 0 0 0 PRESSAVG: 389800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389800 0 0 0 0 0 0 0 0 0 ENERGY: 389800 237.5564 678.8173 302.2974 42.6343 -22683.1631 1552.6384 4.3408 0.0000 4333.5053 -15531.3730 312.3568 -15513.4167 -15512.4678 316.5297 PRESSURE: 389850 0 0 0 0 0 0 0 0 0 GPRESSURE: 389850 0 0 0 0 0 0 0 0 0 PRESSAVG: 389850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389850 0 0 0 0 0 0 0 0 0 ENERGY: 389850 223.0977 695.8967 305.6986 45.2993 -22778.6945 1633.9446 3.8548 0.0000 4339.7494 -15531.1532 312.8069 -15512.9514 -15512.8718 312.7396 PRESSURE: 389900 0 0 0 0 0 0 0 0 0 GPRESSURE: 389900 0 0 0 0 0 0 0 0 0 PRESSAVG: 389900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389900 0 0 0 0 0 0 0 0 0 ENERGY: 389900 226.0311 700.5459 293.8776 36.8477 -22972.1231 1755.9102 3.5846 0.0000 4423.2063 -15532.1197 318.8224 -15514.0110 -15513.4071 316.6313 PRESSURE: 389950 0 0 0 0 0 0 0 0 0 GPRESSURE: 389950 0 0 0 0 0 0 0 0 0 PRESSAVG: 389950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389950 0 0 0 0 0 0 0 0 0 ENERGY: 389950 226.0280 692.4057 304.1179 48.4150 -22836.8933 1649.5108 4.6382 0.0000 4380.8598 -15530.9180 315.7701 -15512.8475 -15512.6146 315.3761 PRESSURE: 390000 0 0 0 0 0 0 0 0 0 GPRESSURE: 390000 0 0 0 0 0 0 0 0 0 PRESSAVG: 390000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390000 0 0 0 0 0 0 0 0 0 TIMING: 390000 CPU: 55392.1, 0.142302/step Wall: 55452.7, 0.142282/step, 4.3475 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 390000 224.7828 730.7411 296.4231 46.8649 -22769.4434 1662.3066 4.1075 0.0000 4273.5615 -15530.6558 308.0361 -15512.5350 -15512.7494 315.6006 PRESSURE: 390050 0 0 0 0 0 0 0 0 0 GPRESSURE: 390050 0 0 0 0 0 0 0 0 0 PRESSAVG: 390050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390050 0 0 0 0 0 0 0 0 0 ENERGY: 390050 258.4890 702.6591 298.6698 40.9558 -22763.3861 1600.1335 3.0657 0.0000 4329.1863 -15530.2270 312.0455 -15511.8979 -15512.7513 313.5808 PRESSURE: 390100 0 0 0 0 0 0 0 0 0 GPRESSURE: 390100 0 0 0 0 0 0 0 0 0 PRESSAVG: 390100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390100 0 0 0 0 0 0 0 0 0 ENERGY: 390100 236.6475 700.8097 306.7481 50.1830 -22778.2050 1581.3908 3.5782 0.0000 4368.2277 -15530.6200 314.8596 -15512.4235 -15512.8861 315.0512 PRESSURE: 390150 0 0 0 0 0 0 0 0 0 GPRESSURE: 390150 0 0 0 0 0 0 0 0 0 PRESSAVG: 390150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390150 0 0 0 0 0 0 0 0 0 ENERGY: 390150 242.0454 697.5598 311.9283 49.0569 -22902.2185 1674.7306 7.5863 0.0000 4387.7792 -15531.5320 316.2688 -15513.4364 -15513.6941 315.4864 PRESSURE: 390200 0 0 0 0 0 0 0 0 0 GPRESSURE: 390200 0 0 0 0 0 0 0 0 0 PRESSAVG: 390200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390200 0 0 0 0 0 0 0 0 0 ENERGY: 390200 222.3463 698.3885 305.4552 47.7352 -22881.8964 1635.4783 4.5432 0.0000 4435.8815 -15532.0682 319.7360 -15514.0832 -15513.4138 317.6796 PRESSURE: 390250 0 0 0 0 0 0 0 0 0 GPRESSURE: 390250 0 0 0 0 0 0 0 0 0 PRESSAVG: 390250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390250 0 0 0 0 0 0 0 0 0 ENERGY: 390250 239.2584 670.7987 313.3173 45.7790 -22743.1926 1623.2720 7.9492 0.0000 4310.5314 -15532.2867 310.7009 -15514.5004 -15512.9019 312.6103 PRESSURE: 390300 0 0 0 0 0 0 0 0 0 GPRESSURE: 390300 0 0 0 0 0 0 0 0 0 PRESSAVG: 390300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390300 0 0 0 0 0 0 0 0 0 ENERGY: 390300 224.7313 694.3791 297.8373 49.0099 -22812.6087 1653.3836 7.6080 0.0000 4354.6879 -15530.9717 313.8836 -15512.8743 -15512.8929 313.3478 PRESSURE: 390350 0 0 0 0 0 0 0 0 0 GPRESSURE: 390350 0 0 0 0 0 0 0 0 0 PRESSAVG: 390350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390350 0 0 0 0 0 0 0 0 0 ENERGY: 390350 232.5510 706.7919 308.7164 43.8443 -22864.4807 1618.6654 4.4905 0.0000 4417.9776 -15531.4438 318.4455 -15513.5288 -15513.2315 315.7672 PRESSURE: 390400 0 0 0 0 0 0 0 0 0 GPRESSURE: 390400 0 0 0 0 0 0 0 0 0 PRESSAVG: 390400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390400 0 0 0 0 0 0 0 0 0 ENERGY: 390400 222.7372 711.7402 280.3931 43.4348 -22671.1753 1572.1478 4.4383 0.0000 4305.4803 -15530.8036 310.3368 -15512.7549 -15512.7980 314.6894 PRESSURE: 390450 0 0 0 0 0 0 0 0 0 GPRESSURE: 390450 0 0 0 0 0 0 0 0 0 PRESSAVG: 390450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390450 0 0 0 0 0 0 0 0 0 ENERGY: 390450 236.8140 683.7628 305.4132 49.0752 -22687.0126 1561.1104 3.8663 0.0000 4315.6275 -15531.3433 311.0682 -15513.2893 -15512.8118 312.7541 PRESSURE: 390500 0 0 0 0 0 0 0 0 0 GPRESSURE: 390500 0 0 0 0 0 0 0 0 0 PRESSAVG: 390500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390500 0 0 0 0 0 0 0 0 0 TIMING: 390500 CPU: 55463.4, 0.142614/step Wall: 55524.3, 0.143233/step, 4.35668 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 390500 260.6085 685.2271 310.7390 52.1270 -22628.5296 1430.2983 3.4388 0.0000 4356.0075 -15530.0834 313.9788 -15511.5799 -15513.2818 313.7999 PRESSURE: 390550 0 0 0 0 0 0 0 0 0 GPRESSURE: 390550 0 0 0 0 0 0 0 0 0 PRESSAVG: 390550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390550 0 0 0 0 0 0 0 0 0 ENERGY: 390550 232.8438 718.4163 296.6319 48.9407 -22856.9898 1662.9350 2.7807 0.0000 4362.9322 -15531.5093 314.4779 -15513.2739 -15513.2016 314.0313 PRESSURE: 390600 0 0 0 0 0 0 0 0 0 GPRESSURE: 390600 0 0 0 0 0 0 0 0 0 PRESSAVG: 390600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390600 0 0 0 0 0 0 0 0 0 ENERGY: 390600 211.2006 715.0711 286.0740 40.0400 -22868.1507 1684.0512 5.4746 0.0000 4393.2923 -15532.9469 316.6662 -15515.1132 -15513.3302 312.7537 PRESSURE: 390650 0 0 0 0 0 0 0 0 0 GPRESSURE: 390650 0 0 0 0 0 0 0 0 0 PRESSAVG: 390650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390650 0 0 0 0 0 0 0 0 0 ENERGY: 390650 239.9600 713.5951 302.8343 41.2957 -22849.2276 1661.8498 6.3041 0.0000 4352.3882 -15531.0004 313.7179 -15512.6697 -15512.8185 314.6414 PRESSURE: 390700 0 0 0 0 0 0 0 0 0 GPRESSURE: 390700 0 0 0 0 0 0 0 0 0 PRESSAVG: 390700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390700 0 0 0 0 0 0 0 0 0 ENERGY: 390700 250.1034 702.7924 289.4365 41.6647 -22865.6011 1653.1456 3.2668 0.0000 4394.3677 -15530.8239 316.7437 -15512.5167 -15512.7397 314.5009 PRESSURE: 390750 0 0 0 0 0 0 0 0 0 GPRESSURE: 390750 0 0 0 0 0 0 0 0 0 PRESSAVG: 390750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390750 0 0 0 0 0 0 0 0 0 ENERGY: 390750 247.2378 696.3124 294.7910 48.4422 -22811.0519 1644.8709 4.4965 0.0000 4343.5861 -15531.3149 313.0834 -15513.1916 -15513.0254 312.8070 PRESSURE: 390800 0 0 0 0 0 0 0 0 0 GPRESSURE: 390800 0 0 0 0 0 0 0 0 0 PRESSAVG: 390800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390800 0 0 0 0 0 0 0 0 0 ENERGY: 390800 240.2105 730.2258 293.0347 42.7563 -22884.2989 1659.6023 5.0090 0.0000 4382.6163 -15530.8438 315.8967 -15512.5355 -15512.9398 315.7759 PRESSURE: 390850 0 0 0 0 0 0 0 0 0 GPRESSURE: 390850 0 0 0 0 0 0 0 0 0 PRESSAVG: 390850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390850 0 0 0 0 0 0 0 0 0 ENERGY: 390850 225.0674 696.9098 290.9611 48.6554 -22718.5575 1534.6733 4.6962 0.0000 4386.4176 -15531.1767 316.1707 -15513.0337 -15512.9509 315.6998 PRESSURE: 390900 0 0 0 0 0 0 0 0 0 GPRESSURE: 390900 0 0 0 0 0 0 0 0 0 PRESSAVG: 390900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390900 0 0 0 0 0 0 0 0 0 ENERGY: 390900 215.5019 707.0827 298.6923 34.6305 -22762.6398 1636.7646 5.1958 0.0000 4333.6694 -15531.1027 312.3686 -15513.0224 -15512.7654 313.3871 PRESSURE: 390950 0 0 0 0 0 0 0 0 0 GPRESSURE: 390950 0 0 0 0 0 0 0 0 0 PRESSAVG: 390950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390950 0 0 0 0 0 0 0 0 0 ENERGY: 390950 236.0975 687.4146 282.2850 50.1578 -22748.9189 1583.0126 9.0335 0.0000 4370.0019 -15530.9161 314.9875 -15512.4902 -15513.0927 313.5077 PRESSURE: 391000 0 0 0 0 0 0 0 0 0 GPRESSURE: 391000 0 0 0 0 0 0 0 0 0 PRESSAVG: 391000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391000 0 0 0 0 0 0 0 0 0 TIMING: 391000 CPU: 55534.8, 0.142734/step Wall: 55595.7, 0.142716/step, 4.32113 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 391000 226.0524 713.2729 280.0630 40.6308 -22696.4736 1558.9228 4.3913 0.0000 4340.9582 -15532.1823 312.8940 -15514.0632 -15513.2751 313.5351 PRESSURE: 391050 0 0 0 0 0 0 0 0 0 GPRESSURE: 391050 0 0 0 0 0 0 0 0 0 PRESSAVG: 391050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391050 0 0 0 0 0 0 0 0 0 ENERGY: 391050 220.9611 721.4461 285.5234 51.6750 -22721.6204 1546.0049 2.9702 0.0000 4361.9466 -15531.0930 314.4068 -15512.4210 -15513.3601 315.7584 PRESSURE: 391100 0 0 0 0 0 0 0 0 0 GPRESSURE: 391100 0 0 0 0 0 0 0 0 0 PRESSAVG: 391100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391100 0 0 0 0 0 0 0 0 0 ENERGY: 391100 237.7839 703.7437 306.5420 36.9849 -22653.0964 1481.5468 4.2463 0.0000 4351.4603 -15530.7885 313.6510 -15512.3100 -15512.6134 314.0774 PRESSURE: 391150 0 0 0 0 0 0 0 0 0 GPRESSURE: 391150 0 0 0 0 0 0 0 0 0 PRESSAVG: 391150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391150 0 0 0 0 0 0 0 0 0 ENERGY: 391150 230.3303 717.8304 289.7614 41.8689 -22706.8536 1575.2786 2.8629 0.0000 4317.6612 -15531.2598 311.2148 -15512.8400 -15512.9209 313.2916 PRESSURE: 391200 0 0 0 0 0 0 0 0 0 GPRESSURE: 391200 0 0 0 0 0 0 0 0 0 PRESSAVG: 391200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391200 0 0 0 0 0 0 0 0 0 ENERGY: 391200 257.7023 695.5785 292.4269 47.1543 -22846.7579 1640.2774 2.4512 0.0000 4379.7929 -15531.3745 315.6932 -15512.7708 -15513.1664 314.6862 PRESSURE: 391250 0 0 0 0 0 0 0 0 0 GPRESSURE: 391250 0 0 0 0 0 0 0 0 0 PRESSAVG: 391250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391250 0 0 0 0 0 0 0 0 0 ENERGY: 391250 221.2376 707.2081 284.7491 38.6746 -22817.1325 1649.9164 3.5675 0.0000 4379.7437 -15532.0354 315.6896 -15513.6816 -15513.2644 314.1866 PRESSURE: 391300 0 0 0 0 0 0 0 0 0 GPRESSURE: 391300 0 0 0 0 0 0 0 0 0 PRESSAVG: 391300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391300 0 0 0 0 0 0 0 0 0 ENERGY: 391300 241.1034 677.8563 297.9348 40.7707 -22802.1059 1645.4724 2.9226 0.0000 4363.5741 -15532.4717 314.5241 -15514.4124 -15512.8344 314.6921 PRESSURE: 391350 0 0 0 0 0 0 0 0 0 GPRESSURE: 391350 0 0 0 0 0 0 0 0 0 PRESSAVG: 391350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391350 0 0 0 0 0 0 0 0 0 ENERGY: 391350 254.4990 716.0921 291.0494 34.9732 -22909.2219 1620.5001 5.3648 0.0000 4454.6948 -15532.0484 321.0921 -15513.7523 -15513.6623 315.1949 PRESSURE: 391400 0 0 0 0 0 0 0 0 0 GPRESSURE: 391400 0 0 0 0 0 0 0 0 0 PRESSAVG: 391400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391400 0 0 0 0 0 0 0 0 0 ENERGY: 391400 233.6898 734.3584 293.6232 34.5222 -22893.8102 1662.9053 2.1133 0.0000 4399.5748 -15533.0231 317.1191 -15515.0622 -15513.0111 316.4037 PRESSURE: 391450 0 0 0 0 0 0 0 0 0 GPRESSURE: 391450 0 0 0 0 0 0 0 0 0 PRESSAVG: 391450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391450 0 0 0 0 0 0 0 0 0 ENERGY: 391450 242.3317 726.7401 283.2156 43.5566 -22715.3123 1533.8305 3.7775 0.0000 4350.3287 -15531.5316 313.5694 -15513.1043 -15513.1810 310.9436 PRESSURE: 391500 0 0 0 0 0 0 0 0 0 GPRESSURE: 391500 0 0 0 0 0 0 0 0 0 PRESSAVG: 391500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391500 0 0 0 0 0 0 0 0 0 TIMING: 391500 CPU: 55606.1, 0.142674/step Wall: 55667, 0.142652/step, 4.29938 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 391500 223.0387 737.9565 287.7928 35.6133 -22625.4798 1477.5275 3.1224 0.0000 4327.9983 -15532.4303 311.9599 -15514.4152 -15513.2270 311.2903 PRESSURE: 391550 0 0 0 0 0 0 0 0 0 GPRESSURE: 391550 0 0 0 0 0 0 0 0 0 PRESSAVG: 391550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391550 0 0 0 0 0 0 0 0 0 ENERGY: 391550 234.2617 691.5256 288.8766 39.6327 -22776.9877 1660.8619 5.4689 0.0000 4323.9715 -15532.3888 311.6696 -15514.3529 -15513.4877 309.2668 PRESSURE: 391600 0 0 0 0 0 0 0 0 0 GPRESSURE: 391600 0 0 0 0 0 0 0 0 0 PRESSAVG: 391600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391600 0 0 0 0 0 0 0 0 0 ENERGY: 391600 201.5350 709.7534 290.3868 39.1276 -22822.2651 1637.3805 3.3156 0.0000 4408.6157 -15532.1505 317.7707 -15513.9444 -15513.2052 310.7702 PRESSURE: 391650 0 0 0 0 0 0 0 0 0 GPRESSURE: 391650 0 0 0 0 0 0 0 0 0 PRESSAVG: 391650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391650 0 0 0 0 0 0 0 0 0 ENERGY: 391650 201.8196 705.9315 265.6422 36.5655 -22795.3257 1623.1681 6.8949 0.0000 4422.7493 -15532.5544 318.7895 -15514.4335 -15513.1241 314.5486 PRESSURE: 391700 0 0 0 0 0 0 0 0 0 GPRESSURE: 391700 0 0 0 0 0 0 0 0 0 PRESSAVG: 391700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391700 0 0 0 0 0 0 0 0 0 ENERGY: 391700 224.7185 705.0999 287.3461 48.9447 -22789.3885 1647.0806 4.6465 0.0000 4339.6324 -15531.9199 312.7984 -15513.6022 -15513.1868 314.6856 PRESSURE: 391750 0 0 0 0 0 0 0 0 0 GPRESSURE: 391750 0 0 0 0 0 0 0 0 0 PRESSAVG: 391750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391750 0 0 0 0 0 0 0 0 0 ENERGY: 391750 227.7468 736.7150 295.6545 37.4310 -22803.5122 1660.4853 4.6606 0.0000 4309.5836 -15531.2353 310.6325 -15512.8582 -15512.5408 311.6080 PRESSURE: 391800 0 0 0 0 0 0 0 0 0 GPRESSURE: 391800 0 0 0 0 0 0 0 0 0 PRESSAVG: 391800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391800 0 0 0 0 0 0 0 0 0 ENERGY: 391800 223.9362 707.8577 301.0234 37.4004 -22764.5937 1577.2545 3.6232 0.0000 4380.3887 -15533.1095 315.7361 -15515.2619 -15513.1818 313.3614 PRESSURE: 391850 0 0 0 0 0 0 0 0 0 GPRESSURE: 391850 0 0 0 0 0 0 0 0 0 PRESSAVG: 391850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391850 0 0 0 0 0 0 0 0 0 ENERGY: 391850 207.9551 721.6081 285.2890 43.3564 -22706.2827 1605.3118 3.5454 0.0000 4307.0385 -15532.1784 310.4491 -15513.9309 -15513.1405 309.7901 PRESSURE: 391900 0 0 0 0 0 0 0 0 0 GPRESSURE: 391900 0 0 0 0 0 0 0 0 0 PRESSAVG: 391900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391900 0 0 0 0 0 0 0 0 0 ENERGY: 391900 222.1310 672.7996 293.0353 43.3773 -22866.3715 1722.4643 3.3639 0.0000 4376.2130 -15532.9871 315.4352 -15514.9390 -15513.1725 314.2715 PRESSURE: 391950 0 0 0 0 0 0 0 0 0 GPRESSURE: 391950 0 0 0 0 0 0 0 0 0 PRESSAVG: 391950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391950 0 0 0 0 0 0 0 0 0 ENERGY: 391950 222.9288 694.5366 291.2782 42.7238 -22791.1594 1606.9760 3.3787 0.0000 4397.2787 -15532.0587 316.9536 -15513.6004 -15513.5371 313.0405 PRESSURE: 392000 0 0 0 0 0 0 0 0 0 GPRESSURE: 392000 0 0 0 0 0 0 0 0 0 PRESSAVG: 392000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392000 0 0 0 0 0 0 0 0 0 TIMING: 392000 CPU: 55676.8, 0.141476/step Wall: 55737.7, 0.141459/step, 4.24377 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 392000 219.0458 724.0825 293.8998 42.3798 -22935.1549 1708.9950 4.6364 0.0000 4409.7740 -15532.3417 317.8542 -15514.1660 -15513.2200 315.4087 PRESSURE: 392050 0 0 0 0 0 0 0 0 0 GPRESSURE: 392050 0 0 0 0 0 0 0 0 0 PRESSAVG: 392050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392050 0 0 0 0 0 0 0 0 0 ENERGY: 392050 220.9012 735.7409 286.4331 34.0286 -22742.8087 1585.5979 4.6210 0.0000 4343.9142 -15531.5718 313.1071 -15513.4707 -15512.7472 314.1642 PRESSURE: 392100 0 0 0 0 0 0 0 0 0 GPRESSURE: 392100 0 0 0 0 0 0 0 0 0 PRESSAVG: 392100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392100 0 0 0 0 0 0 0 0 0 ENERGY: 392100 230.5372 710.1600 284.4404 38.4178 -22818.8388 1633.3904 4.5050 0.0000 4386.9031 -15530.4851 316.2057 -15511.8362 -15512.8132 315.0158 PRESSURE: 392150 0 0 0 0 0 0 0 0 0 GPRESSURE: 392150 0 0 0 0 0 0 0 0 0 PRESSAVG: 392150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392150 0 0 0 0 0 0 0 0 0 ENERGY: 392150 243.8286 675.1214 280.4218 45.5552 -22694.0508 1578.9864 3.5622 0.0000 4335.5399 -15531.0350 312.5035 -15512.8414 -15512.8687 314.5292 PRESSURE: 392200 0 0 0 0 0 0 0 0 0 GPRESSURE: 392200 0 0 0 0 0 0 0 0 0 PRESSAVG: 392200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392200 0 0 0 0 0 0 0 0 0 ENERGY: 392200 240.5640 703.4382 287.0804 38.1672 -22683.2228 1524.5171 6.3607 0.0000 4353.5333 -15529.5618 313.8004 -15510.7958 -15513.2224 313.2576 PRESSURE: 392250 0 0 0 0 0 0 0 0 0 GPRESSURE: 392250 0 0 0 0 0 0 0 0 0 PRESSAVG: 392250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392250 0 0 0 0 0 0 0 0 0 ENERGY: 392250 237.2502 700.1429 276.0031 39.9844 -22717.9811 1535.6333 4.8761 0.0000 4394.2260 -15529.8651 316.7335 -15511.1801 -15512.8802 313.6649 PRESSURE: 392300 0 0 0 0 0 0 0 0 0 GPRESSURE: 392300 0 0 0 0 0 0 0 0 0 PRESSAVG: 392300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392300 0 0 0 0 0 0 0 0 0 ENERGY: 392300 205.8877 657.5741 297.5414 47.5084 -22712.0850 1642.5386 5.1698 0.0000 4323.3833 -15532.4816 311.6272 -15514.6458 -15513.3346 314.1162 PRESSURE: 392350 0 0 0 0 0 0 0 0 0 GPRESSURE: 392350 0 0 0 0 0 0 0 0 0 PRESSAVG: 392350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392350 0 0 0 0 0 0 0 0 0 ENERGY: 392350 239.7360 697.8362 283.8941 35.4492 -22852.3005 1634.8332 5.7326 0.0000 4422.9778 -15531.8415 318.8059 -15513.6418 -15513.4909 312.8549 PRESSURE: 392400 0 0 0 0 0 0 0 0 0 GPRESSURE: 392400 0 0 0 0 0 0 0 0 0 PRESSAVG: 392400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392400 0 0 0 0 0 0 0 0 0 ENERGY: 392400 210.4189 718.8781 295.6698 43.1358 -22763.8404 1683.5631 5.6620 0.0000 4276.6578 -15529.8548 308.2593 -15511.3639 -15512.7129 312.5666 PRESSURE: 392450 0 0 0 0 0 0 0 0 0 GPRESSURE: 392450 0 0 0 0 0 0 0 0 0 PRESSAVG: 392450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392450 0 0 0 0 0 0 0 0 0 ENERGY: 392450 204.4560 714.0404 283.1839 42.7749 -22622.0785 1505.5494 3.0396 0.0000 4336.7852 -15532.2491 312.5932 -15514.3461 -15512.9906 312.6576 PRESSURE: 392500 0 0 0 0 0 0 0 0 0 GPRESSURE: 392500 0 0 0 0 0 0 0 0 0 PRESSAVG: 392500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392500 0 0 0 0 0 0 0 0 0 TIMING: 392500 CPU: 55748, 0.14226/step Wall: 55809.2, 0.142912/step, 4.26751 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 392500 228.4004 687.0641 292.8665 42.5553 -22691.5470 1528.8891 4.2005 0.0000 4375.1625 -15532.4086 315.3594 -15514.7117 -15512.9714 313.2151 PRESSURE: 392550 0 0 0 0 0 0 0 0 0 GPRESSURE: 392550 0 0 0 0 0 0 0 0 0 PRESSAVG: 392550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392550 0 0 0 0 0 0 0 0 0 ENERGY: 392550 257.6383 720.3241 282.3471 41.8590 -22676.2458 1558.1655 1.9887 0.0000 4283.7630 -15530.1603 308.7714 -15511.8705 -15512.8522 313.2904 PRESSURE: 392600 0 0 0 0 0 0 0 0 0 GPRESSURE: 392600 0 0 0 0 0 0 0 0 0 PRESSAVG: 392600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392600 0 0 0 0 0 0 0 0 0 ENERGY: 392600 232.8189 706.2963 285.1726 42.6878 -22813.1087 1632.7042 6.6348 0.0000 4375.3994 -15531.3948 315.3765 -15513.2060 -15513.0937 312.4822 PRESSURE: 392650 0 0 0 0 0 0 0 0 0 GPRESSURE: 392650 0 0 0 0 0 0 0 0 0 PRESSAVG: 392650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392650 0 0 0 0 0 0 0 0 0 ENERGY: 392650 229.6538 695.0551 291.9892 44.6324 -22866.2616 1618.9226 6.3640 0.0000 4446.3682 -15533.2764 320.4919 -15515.5935 -15513.2466 315.1769 PRESSURE: 392700 0 0 0 0 0 0 0 0 0 GPRESSURE: 392700 0 0 0 0 0 0 0 0 0 PRESSAVG: 392700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392700 0 0 0 0 0 0 0 0 0 ENERGY: 392700 226.8661 728.5127 295.2186 39.7152 -22912.0724 1666.4466 6.0188 0.0000 4418.4353 -15530.8591 318.4785 -15512.2361 -15513.1789 315.4209 PRESSURE: 392750 0 0 0 0 0 0 0 0 0 GPRESSURE: 392750 0 0 0 0 0 0 0 0 0 PRESSAVG: 392750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392750 0 0 0 0 0 0 0 0 0 ENERGY: 392750 229.0725 699.9395 311.3025 40.8178 -22834.6823 1649.1389 4.7258 0.0000 4368.9544 -15530.7309 314.9120 -15511.9637 -15513.1902 314.6212 PRESSURE: 392800 0 0 0 0 0 0 0 0 0 GPRESSURE: 392800 0 0 0 0 0 0 0 0 0 PRESSAVG: 392800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392800 0 0 0 0 0 0 0 0 0 ENERGY: 392800 243.9210 685.8834 291.9787 37.0284 -22789.5490 1635.9761 7.5326 0.0000 4356.1287 -15531.1001 313.9875 -15512.6484 -15513.2132 313.7243 PRESSURE: 392850 0 0 0 0 0 0 0 0 0 GPRESSURE: 392850 0 0 0 0 0 0 0 0 0 PRESSAVG: 392850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392850 0 0 0 0 0 0 0 0 0 ENERGY: 392850 217.3250 706.2630 292.9471 37.4488 -22739.1904 1555.3553 4.5715 0.0000 4393.2482 -15532.0316 316.6630 -15513.8201 -15513.3168 313.8542 PRESSURE: 392900 0 0 0 0 0 0 0 0 0 GPRESSURE: 392900 0 0 0 0 0 0 0 0 0 PRESSAVG: 392900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392900 0 0 0 0 0 0 0 0 0 ENERGY: 392900 234.3399 745.3643 287.9693 38.3882 -22848.1057 1594.0578 2.2152 0.0000 4414.4739 -15531.2972 318.1930 -15512.4592 -15513.7539 314.9456 PRESSURE: 392950 0 0 0 0 0 0 0 0 0 GPRESSURE: 392950 0 0 0 0 0 0 0 0 0 PRESSAVG: 392950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392950 0 0 0 0 0 0 0 0 0 ENERGY: 392950 241.1095 714.9575 314.1839 45.6960 -22754.0704 1590.5742 7.9270 0.0000 4308.8665 -15530.7558 310.5809 -15512.0747 -15512.5152 316.4507 PRESSURE: 393000 0 0 0 0 0 0 0 0 0 GPRESSURE: 393000 0 0 0 0 0 0 0 0 0 PRESSAVG: 393000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393000 0 0 0 0 0 0 0 0 0 TIMING: 393000 CPU: 55819.1, 0.14228/step Wall: 55880.3, 0.142261/step, 4.22831 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 393000 238.2101 707.1405 293.7013 41.1952 -22832.3987 1641.7523 5.3059 0.0000 4374.3099 -15530.7835 315.2980 -15512.1645 -15512.8047 314.4364 PRESSURE: 393050 0 0 0 0 0 0 0 0 0 GPRESSURE: 393050 0 0 0 0 0 0 0 0 0 PRESSAVG: 393050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393050 0 0 0 0 0 0 0 0 0 ENERGY: 393050 235.9363 719.0941 277.8522 41.1043 -22919.1834 1714.1714 3.5897 0.0000 4394.9497 -15532.4858 316.7857 -15514.1943 -15513.3554 315.8334 PRESSURE: 393100 0 0 0 0 0 0 0 0 0 GPRESSURE: 393100 0 0 0 0 0 0 0 0 0 PRESSAVG: 393100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393100 0 0 0 0 0 0 0 0 0 ENERGY: 393100 233.6175 731.5809 294.5204 49.9515 -22757.0763 1559.4203 3.6782 0.0000 4353.7650 -15530.5425 313.8171 -15511.9155 -15512.7032 314.8195 PRESSURE: 393150 0 0 0 0 0 0 0 0 0 GPRESSURE: 393150 0 0 0 0 0 0 0 0 0 PRESSAVG: 393150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393150 0 0 0 0 0 0 0 0 0 ENERGY: 393150 253.9117 729.5649 281.5103 45.5586 -22805.5696 1631.8954 3.5211 0.0000 4328.8512 -15530.7563 312.0213 -15512.2939 -15512.8231 315.0200 PRESSURE: 393200 0 0 0 0 0 0 0 0 0 GPRESSURE: 393200 0 0 0 0 0 0 0 0 0 PRESSAVG: 393200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393200 0 0 0 0 0 0 0 0 0 ENERGY: 393200 265.0699 721.1374 286.0251 42.8388 -22880.7910 1623.7488 2.9105 0.0000 4407.3533 -15531.7073 317.6797 -15513.4137 -15512.9606 317.0839 PRESSURE: 393250 0 0 0 0 0 0 0 0 0 GPRESSURE: 393250 0 0 0 0 0 0 0 0 0 PRESSAVG: 393250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393250 0 0 0 0 0 0 0 0 0 ENERGY: 393250 240.9140 731.8702 301.9109 44.0384 -22799.1265 1558.0780 0.4576 0.0000 4390.3945 -15531.4629 316.4574 -15513.0099 -15513.0139 315.4436 PRESSURE: 393300 0 0 0 0 0 0 0 0 0 GPRESSURE: 393300 0 0 0 0 0 0 0 0 0 PRESSAVG: 393300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393300 0 0 0 0 0 0 0 0 0 ENERGY: 393300 232.3438 712.2801 298.2006 40.5749 -22709.2770 1516.0439 2.6702 0.0000 4375.9476 -15531.2159 315.4160 -15512.8872 -15513.0201 314.7844 PRESSURE: 393350 0 0 0 0 0 0 0 0 0 GPRESSURE: 393350 0 0 0 0 0 0 0 0 0 PRESSAVG: 393350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393350 0 0 0 0 0 0 0 0 0 ENERGY: 393350 232.5408 760.4176 285.6038 44.6422 -22855.6976 1629.8261 1.2897 0.0000 4370.9951 -15530.3824 315.0591 -15511.9840 -15512.8146 314.8635 PRESSURE: 393400 0 0 0 0 0 0 0 0 0 GPRESSURE: 393400 0 0 0 0 0 0 0 0 0 PRESSAVG: 393400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393400 0 0 0 0 0 0 0 0 0 ENERGY: 393400 219.7208 719.7623 302.5028 41.7910 -22762.9084 1602.5875 4.8649 0.0000 4339.4767 -15532.2024 312.7872 -15514.3840 -15512.9127 314.4740 PRESSURE: 393450 0 0 0 0 0 0 0 0 0 GPRESSURE: 393450 0 0 0 0 0 0 0 0 0 PRESSAVG: 393450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393450 0 0 0 0 0 0 0 0 0 ENERGY: 393450 229.0596 700.3753 309.5314 40.8704 -22688.1869 1547.9921 6.7353 0.0000 4323.3692 -15530.2535 311.6262 -15511.9005 -15512.6255 313.9901 PRESSURE: 393500 0 0 0 0 0 0 0 0 0 GPRESSURE: 393500 0 0 0 0 0 0 0 0 0 PRESSAVG: 393500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393500 0 0 0 0 0 0 0 0 0 TIMING: 393500 CPU: 55890.3, 0.142406/step Wall: 55951.5, 0.142389/step, 4.21234 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 393500 231.1053 720.3223 299.4408 33.2760 -22834.3550 1665.1366 4.1924 0.0000 4350.5609 -15530.3206 313.5862 -15511.6078 -15512.9696 314.7887 PRESSURE: 393550 0 0 0 0 0 0 0 0 0 GPRESSURE: 393550 0 0 0 0 0 0 0 0 0 PRESSAVG: 393550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393550 0 0 0 0 0 0 0 0 0 ENERGY: 393550 257.5997 689.8538 305.2331 41.8777 -22827.5974 1628.6513 3.7952 0.0000 4369.7009 -15530.8856 314.9658 -15512.2920 -15512.6863 314.6269 PRESSURE: 393600 0 0 0 0 0 0 0 0 0 GPRESSURE: 393600 0 0 0 0 0 0 0 0 0 PRESSAVG: 393600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393600 0 0 0 0 0 0 0 0 0 ENERGY: 393600 237.4448 698.4776 294.9106 44.3961 -22741.9530 1531.9705 3.6554 0.0000 4400.2061 -15530.8918 317.1646 -15512.2977 -15512.9692 316.0187 PRESSURE: 393650 0 0 0 0 0 0 0 0 0 GPRESSURE: 393650 0 0 0 0 0 0 0 0 0 PRESSAVG: 393650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393650 0 0 0 0 0 0 0 0 0 ENERGY: 393650 240.8292 755.4557 310.2113 40.5668 -22705.5224 1563.3312 4.4550 0.0000 4261.7262 -15528.9470 307.1830 -15509.9298 -15512.5478 312.8152 PRESSURE: 393700 0 0 0 0 0 0 0 0 0 GPRESSURE: 393700 0 0 0 0 0 0 0 0 0 PRESSAVG: 393700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393700 0 0 0 0 0 0 0 0 0 ENERGY: 393700 249.0990 686.1072 291.8943 41.0592 -22789.1999 1597.6825 4.7171 0.0000 4386.4075 -15532.2331 316.1700 -15514.2487 -15512.5018 315.2436 PRESSURE: 393750 0 0 0 0 0 0 0 0 0 GPRESSURE: 393750 0 0 0 0 0 0 0 0 0 PRESSAVG: 393750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393750 0 0 0 0 0 0 0 0 0 ENERGY: 393750 225.0561 705.6223 288.4727 38.7159 -22807.8794 1594.5974 8.0986 0.0000 4413.9897 -15533.3267 318.1581 -15515.5631 -15513.2510 315.9379 PRESSURE: 393800 0 0 0 0 0 0 0 0 0 GPRESSURE: 393800 0 0 0 0 0 0 0 0 0 PRESSAVG: 393800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393800 0 0 0 0 0 0 0 0 0 ENERGY: 393800 259.0110 716.6987 290.7453 40.7450 -22821.0536 1555.5396 5.6669 0.0000 4421.9101 -15530.7370 318.7290 -15512.2662 -15513.0624 314.5608 PRESSURE: 393850 0 0 0 0 0 0 0 0 0 GPRESSURE: 393850 0 0 0 0 0 0 0 0 0 PRESSAVG: 393850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393850 0 0 0 0 0 0 0 0 0 ENERGY: 393850 238.4707 678.9391 295.5172 44.2102 -22640.6458 1521.0839 5.8846 0.0000 4323.9248 -15532.6154 311.6663 -15514.8007 -15513.1352 314.9841 PRESSURE: 393900 0 0 0 0 0 0 0 0 0 GPRESSURE: 393900 0 0 0 0 0 0 0 0 0 PRESSAVG: 393900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393900 0 0 0 0 0 0 0 0 0 ENERGY: 393900 226.4088 704.8468 303.2986 40.2261 -22764.5470 1587.7775 8.2772 0.0000 4362.1920 -15531.5200 314.4245 -15513.3865 -15512.9139 313.1853 PRESSURE: 393950 0 0 0 0 0 0 0 0 0 GPRESSURE: 393950 0 0 0 0 0 0 0 0 0 PRESSAVG: 393950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393950 0 0 0 0 0 0 0 0 0 ENERGY: 393950 231.1641 734.2149 306.7939 39.6681 -22773.0661 1570.4437 3.9624 0.0000 4355.8011 -15531.0177 313.9639 -15512.7328 -15512.8867 312.7626 PRESSURE: 394000 0 0 0 0 0 0 0 0 0 GPRESSURE: 394000 0 0 0 0 0 0 0 0 0 PRESSAVG: 394000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394000 0 0 0 0 0 0 0 0 0 TIMING: 394000 CPU: 55961.4, 0.142108/step Wall: 56022.6, 0.142119/step, 4.18462 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 394000 228.7350 718.5209 315.1084 30.6418 -22916.3836 1719.3730 7.9346 0.0000 4363.7109 -15532.3590 314.5340 -15514.0971 -15513.3119 315.4305 PRESSURE: 394050 0 0 0 0 0 0 0 0 0 GPRESSURE: 394050 0 0 0 0 0 0 0 0 0 PRESSAVG: 394050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394050 0 0 0 0 0 0 0 0 0 ENERGY: 394050 237.1671 726.1270 307.0386 41.6127 -22812.0000 1565.8894 2.0888 0.0000 4399.7327 -15532.3436 317.1304 -15514.0862 -15513.1855 317.6101 PRESSURE: 394100 0 0 0 0 0 0 0 0 0 GPRESSURE: 394100 0 0 0 0 0 0 0 0 0 PRESSAVG: 394100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394100 0 0 0 0 0 0 0 0 0 ENERGY: 394100 231.5391 721.3280 313.5306 39.5749 -22887.2266 1638.1355 6.0900 0.0000 4404.7473 -15532.2813 317.4919 -15514.4405 -15512.6493 315.0477 PRESSURE: 394150 0 0 0 0 0 0 0 0 0 GPRESSURE: 394150 0 0 0 0 0 0 0 0 0 PRESSAVG: 394150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394150 0 0 0 0 0 0 0 0 0 ENERGY: 394150 251.4931 736.3044 302.3275 40.7412 -22851.5982 1563.9079 2.3386 0.0000 4423.0979 -15531.3877 318.8146 -15513.2648 -15512.6154 318.8281 PRESSURE: 394200 0 0 0 0 0 0 0 0 0 GPRESSURE: 394200 0 0 0 0 0 0 0 0 0 PRESSAVG: 394200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394200 0 0 0 0 0 0 0 0 0 ENERGY: 394200 237.7587 721.9278 288.2564 42.3528 -22901.8316 1672.7651 2.2529 0.0000 4406.3429 -15530.1750 317.6069 -15511.3752 -15513.1724 316.9711 PRESSURE: 394250 0 0 0 0 0 0 0 0 0 GPRESSURE: 394250 0 0 0 0 0 0 0 0 0 PRESSAVG: 394250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394250 0 0 0 0 0 0 0 0 0 ENERGY: 394250 240.1328 737.3912 296.1497 46.9456 -22886.0562 1675.1201 3.7897 0.0000 4356.4288 -15530.0983 314.0091 -15511.3424 -15512.9131 316.3399 PRESSURE: 394300 0 0 0 0 0 0 0 0 0 GPRESSURE: 394300 0 0 0 0 0 0 0 0 0 PRESSAVG: 394300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394300 0 0 0 0 0 0 0 0 0 ENERGY: 394300 239.3098 708.3112 293.6002 43.6744 -22781.1460 1522.8982 3.6708 0.0000 4438.9157 -15530.7658 319.9547 -15512.4401 -15512.7497 317.0948 PRESSURE: 394350 0 0 0 0 0 0 0 0 0 GPRESSURE: 394350 0 0 0 0 0 0 0 0 0 PRESSAVG: 394350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394350 0 0 0 0 0 0 0 0 0 ENERGY: 394350 221.9724 735.5514 294.4857 40.7808 -22695.0744 1528.5507 7.4349 0.0000 4335.4601 -15530.8384 312.4977 -15512.5637 -15513.0804 312.3153 PRESSURE: 394400 0 0 0 0 0 0 0 0 0 GPRESSURE: 394400 0 0 0 0 0 0 0 0 0 PRESSAVG: 394400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394400 0 0 0 0 0 0 0 0 0 ENERGY: 394400 245.3847 754.7152 294.4495 41.5704 -22970.0040 1734.1060 3.8391 0.0000 4364.9486 -15530.9904 314.6232 -15512.6280 -15512.9895 314.6293 PRESSURE: 394450 0 0 0 0 0 0 0 0 0 GPRESSURE: 394450 0 0 0 0 0 0 0 0 0 PRESSAVG: 394450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394450 0 0 0 0 0 0 0 0 0 ENERGY: 394450 237.4830 696.9980 322.1398 43.7815 -22815.7062 1589.6360 2.9358 0.0000 4391.5859 -15531.1463 316.5432 -15512.8069 -15513.1172 315.5611 PRESSURE: 394500 0 0 0 0 0 0 0 0 0 GPRESSURE: 394500 0 0 0 0 0 0 0 0 0 PRESSAVG: 394500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394500 0 0 0 0 0 0 0 0 0 TIMING: 394500 CPU: 56032.9, 0.143094/step Wall: 56094.4, 0.143741/step, 4.21242 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 394500 241.1487 722.2016 297.6373 49.3411 -22732.0252 1553.6530 4.0861 0.0000 4333.8357 -15530.1217 312.3806 -15511.6581 -15512.7137 316.5284 PRESSURE: 394550 0 0 0 0 0 0 0 0 0 GPRESSURE: 394550 0 0 0 0 0 0 0 0 0 PRESSAVG: 394550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394550 0 0 0 0 0 0 0 0 0 ENERGY: 394550 216.3601 726.6782 291.4180 36.5069 -22773.0354 1560.1321 2.1005 0.0000 4406.7101 -15533.1296 317.6334 -15515.3355 -15513.4911 315.3565 PRESSURE: 394600 0 0 0 0 0 0 0 0 0 GPRESSURE: 394600 0 0 0 0 0 0 0 0 0 PRESSAVG: 394600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394600 0 0 0 0 0 0 0 0 0 ENERGY: 394600 239.0894 726.3295 293.5935 40.9260 -22929.5101 1690.9129 1.7484 0.0000 4405.2094 -15531.7009 317.5252 -15513.0396 -15513.8469 314.3199 PRESSURE: 394650 0 0 0 0 0 0 0 0 0 GPRESSURE: 394650 0 0 0 0 0 0 0 0 0 PRESSAVG: 394650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394650 0 0 0 0 0 0 0 0 0 ENERGY: 394650 259.2153 720.8495 288.4260 47.2485 -22956.5127 1685.1698 2.1748 0.0000 4422.4230 -15531.0057 318.7660 -15512.1655 -15512.8812 318.3930 PRESSURE: 394700 0 0 0 0 0 0 0 0 0 GPRESSURE: 394700 0 0 0 0 0 0 0 0 0 PRESSAVG: 394700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394700 0 0 0 0 0 0 0 0 0 ENERGY: 394700 264.3344 725.8059 294.2048 40.1910 -22744.2489 1508.3012 5.1312 0.0000 4375.3772 -15530.9032 315.3749 -15512.0874 -15512.6483 317.0122 PRESSURE: 394750 0 0 0 0 0 0 0 0 0 GPRESSURE: 394750 0 0 0 0 0 0 0 0 0 PRESSAVG: 394750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394750 0 0 0 0 0 0 0 0 0 ENERGY: 394750 244.0395 699.0767 295.8345 38.2796 -22737.9245 1555.1544 6.3448 0.0000 4366.4205 -15532.7744 314.7293 -15514.5926 -15512.6236 312.8573 PRESSURE: 394800 0 0 0 0 0 0 0 0 0 GPRESSURE: 394800 0 0 0 0 0 0 0 0 0 PRESSAVG: 394800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394800 0 0 0 0 0 0 0 0 0 ENERGY: 394800 242.7207 690.6109 287.3745 49.6140 -22791.1911 1687.0994 7.2928 0.0000 4295.4058 -15531.0731 309.6106 -15512.4262 -15512.8077 313.6988 PRESSURE: 394850 0 0 0 0 0 0 0 0 0 GPRESSURE: 394850 0 0 0 0 0 0 0 0 0 PRESSAVG: 394850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394850 0 0 0 0 0 0 0 0 0 ENERGY: 394850 235.3941 703.1195 307.9400 40.6737 -22923.6395 1749.3447 2.8583 0.0000 4353.1417 -15531.1676 313.7722 -15512.5210 -15513.0077 316.1586 PRESSURE: 394900 0 0 0 0 0 0 0 0 0 GPRESSURE: 394900 0 0 0 0 0 0 0 0 0 PRESSAVG: 394900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394900 0 0 0 0 0 0 0 0 0 ENERGY: 394900 224.8481 727.4397 308.2808 41.2283 -22654.2203 1480.5565 8.2055 0.0000 4333.3963 -15530.2650 312.3490 -15511.8295 -15512.2488 315.2132 PRESSURE: 394950 0 0 0 0 0 0 0 0 0 GPRESSURE: 394950 0 0 0 0 0 0 0 0 0 PRESSAVG: 394950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394950 0 0 0 0 0 0 0 0 0 ENERGY: 394950 232.6783 709.1960 282.5539 43.3015 -22765.6298 1643.3485 6.6540 0.0000 4317.4533 -15530.4442 311.1998 -15511.7315 -15512.8751 313.8283 PRESSURE: 395000 0 0 0 0 0 0 0 0 0 GPRESSURE: 395000 0 0 0 0 0 0 0 0 0 PRESSAVG: 395000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395000 0 0 0 0 0 0 0 0 0 TIMING: 395000 CPU: 56104.2, 0.142554/step Wall: 56165.7, 0.142533/step, 4.15721 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 395000 254.9365 714.1318 281.2257 41.9549 -22699.6536 1583.6433 7.1207 0.0000 4287.2743 -15529.3664 309.0245 -15510.2716 -15512.7529 314.6939 PRESSURE: 395050 0 0 0 0 0 0 0 0 0 GPRESSURE: 395050 0 0 0 0 0 0 0 0 0 PRESSAVG: 395050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395050 0 0 0 0 0 0 0 0 0 ENERGY: 395050 252.4753 712.4980 297.0895 47.4443 -22904.5902 1706.7682 3.3247 0.0000 4353.6264 -15531.3639 313.8071 -15512.8713 -15512.9902 314.8033 PRESSURE: 395100 0 0 0 0 0 0 0 0 0 GPRESSURE: 395100 0 0 0 0 0 0 0 0 0 PRESSAVG: 395100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395100 0 0 0 0 0 0 0 0 0 ENERGY: 395100 222.9292 702.2111 310.1009 43.8545 -22611.2074 1482.6232 9.5333 0.0000 4308.5841 -15531.3711 310.5605 -15513.2655 -15512.6380 312.8076 PRESSURE: 395150 0 0 0 0 0 0 0 0 0 GPRESSURE: 395150 0 0 0 0 0 0 0 0 0 PRESSAVG: 395150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395150 0 0 0 0 0 0 0 0 0 ENERGY: 395150 224.4410 715.8044 303.7462 40.2214 -22793.9083 1582.1801 5.5484 0.0000 4389.7997 -15532.1671 316.4145 -15514.3991 -15512.4275 313.8593 PRESSURE: 395200 0 0 0 0 0 0 0 0 0 GPRESSURE: 395200 0 0 0 0 0 0 0 0 0 PRESSAVG: 395200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395200 0 0 0 0 0 0 0 0 0 ENERGY: 395200 232.3585 699.7011 297.7465 38.3634 -22892.8145 1708.8255 2.1689 0.0000 4382.3971 -15531.2534 315.8809 -15512.9406 -15513.2658 316.3512 PRESSURE: 395250 0 0 0 0 0 0 0 0 0 GPRESSURE: 395250 0 0 0 0 0 0 0 0 0 PRESSAVG: 395250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395250 0 0 0 0 0 0 0 0 0 ENERGY: 395250 247.2044 724.5937 299.6206 41.3615 -22803.2628 1573.2419 4.5298 0.0000 4380.2559 -15532.4549 315.7266 -15514.4393 -15512.5972 317.2399 PRESSURE: 395300 0 0 0 0 0 0 0 0 0 GPRESSURE: 395300 0 0 0 0 0 0 0 0 0 PRESSAVG: 395300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395300 0 0 0 0 0 0 0 0 0 ENERGY: 395300 240.7096 749.9620 298.0698 36.4856 -22843.4805 1672.5259 6.0698 0.0000 4309.3850 -15530.2727 310.6182 -15511.2684 -15512.9082 315.3155 PRESSURE: 395350 0 0 0 0 0 0 0 0 0 GPRESSURE: 395350 0 0 0 0 0 0 0 0 0 PRESSAVG: 395350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395350 0 0 0 0 0 0 0 0 0 ENERGY: 395350 264.0806 683.5293 290.9973 47.3746 -22858.1344 1689.7394 7.0615 0.0000 4344.6307 -15530.7210 313.1587 -15511.8244 -15512.4843 313.6271 PRESSURE: 395400 0 0 0 0 0 0 0 0 0 GPRESSURE: 395400 0 0 0 0 0 0 0 0 0 PRESSAVG: 395400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395400 0 0 0 0 0 0 0 0 0 ENERGY: 395400 231.3587 721.8178 282.1761 38.4338 -22791.0604 1559.0062 4.6774 0.0000 4422.6616 -15530.9290 318.7831 -15512.3282 -15512.7906 316.4174 PRESSURE: 395450 0 0 0 0 0 0 0 0 0 GPRESSURE: 395450 0 0 0 0 0 0 0 0 0 PRESSAVG: 395450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395450 0 0 0 0 0 0 0 0 0 ENERGY: 395450 200.7242 724.4886 287.8933 37.8648 -22942.4412 1788.3378 4.3366 0.0000 4367.3483 -15531.4476 314.7962 -15513.1036 -15512.7388 316.5505 PRESSURE: 395500 0 0 0 0 0 0 0 0 0 GPRESSURE: 395500 0 0 0 0 0 0 0 0 0 PRESSAVG: 395500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395500 0 0 0 0 0 0 0 0 0 TIMING: 395500 CPU: 56175.5, 0.142682/step Wall: 56237, 0.142663/step, 4.14119 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 395500 236.6356 731.9490 289.8322 42.2471 -22743.0459 1587.4709 3.4496 0.0000 4320.8287 -15530.6329 311.4431 -15512.3242 -15512.8919 314.2410 PRESSURE: 395550 0 0 0 0 0 0 0 0 0 GPRESSURE: 395550 0 0 0 0 0 0 0 0 0 PRESSAVG: 395550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395550 0 0 0 0 0 0 0 0 0 ENERGY: 395550 246.3690 699.7523 305.4742 40.1407 -22744.8800 1522.2023 4.7485 0.0000 4394.4043 -15531.7886 316.7464 -15513.8243 -15512.7255 314.5961 PRESSURE: 395600 0 0 0 0 0 0 0 0 0 GPRESSURE: 395600 0 0 0 0 0 0 0 0 0 PRESSAVG: 395600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395600 0 0 0 0 0 0 0 0 0 ENERGY: 395600 223.8089 735.7251 287.0657 39.8201 -22822.2457 1643.4986 2.7795 0.0000 4358.6295 -15530.9182 314.1677 -15512.4276 -15513.0815 314.4909 PRESSURE: 395650 0 0 0 0 0 0 0 0 0 GPRESSURE: 395650 0 0 0 0 0 0 0 0 0 PRESSAVG: 395650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395650 0 0 0 0 0 0 0 0 0 ENERGY: 395650 223.5056 739.6564 302.1673 34.1999 -22684.3195 1524.9085 6.9713 0.0000 4322.8593 -15530.0510 311.5895 -15511.4637 -15512.8242 313.8398 PRESSURE: 395700 0 0 0 0 0 0 0 0 0 GPRESSURE: 395700 0 0 0 0 0 0 0 0 0 PRESSAVG: 395700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395700 0 0 0 0 0 0 0 0 0 ENERGY: 395700 245.6454 701.1390 295.1858 41.0506 -22545.5283 1442.1720 5.3744 0.0000 4284.3576 -15530.6035 308.8143 -15512.3460 -15512.6929 311.9059 PRESSURE: 395750 0 0 0 0 0 0 0 0 0 GPRESSURE: 395750 0 0 0 0 0 0 0 0 0 PRESSAVG: 395750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395750 0 0 0 0 0 0 0 0 0 ENERGY: 395750 225.6955 711.8076 295.0839 43.6578 -22764.3509 1598.2627 6.5322 0.0000 4352.4341 -15530.8772 313.7212 -15512.3962 -15513.2822 312.6891 PRESSURE: 395800 0 0 0 0 0 0 0 0 0 GPRESSURE: 395800 0 0 0 0 0 0 0 0 0 PRESSAVG: 395800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395800 0 0 0 0 0 0 0 0 0 ENERGY: 395800 230.5153 732.6131 306.2913 37.0850 -22771.6774 1573.9956 3.1455 0.0000 4356.8718 -15531.1599 314.0411 -15512.7617 -15512.6808 312.7152 PRESSURE: 395850 0 0 0 0 0 0 0 0 0 GPRESSURE: 395850 0 0 0 0 0 0 0 0 0 PRESSAVG: 395850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395850 0 0 0 0 0 0 0 0 0 ENERGY: 395850 229.9762 733.0765 288.6688 42.6053 -22843.4913 1647.6449 8.6247 0.0000 4361.2196 -15531.6752 314.3544 -15513.5569 -15512.4682 312.9627 PRESSURE: 395900 0 0 0 0 0 0 0 0 0 GPRESSURE: 395900 0 0 0 0 0 0 0 0 0 PRESSAVG: 395900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395900 0 0 0 0 0 0 0 0 0 ENERGY: 395900 240.5992 706.7454 295.7018 47.0366 -22816.5705 1617.5456 6.3563 0.0000 4370.3979 -15532.1876 315.0160 -15513.8622 -15513.0934 317.2466 PRESSURE: 395950 0 0 0 0 0 0 0 0 0 GPRESSURE: 395950 0 0 0 0 0 0 0 0 0 PRESSAVG: 395950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395950 0 0 0 0 0 0 0 0 0 ENERGY: 395950 231.2142 721.9718 290.1837 46.6266 -22722.9307 1542.6219 1.9699 0.0000 4358.3717 -15529.9710 314.1492 -15511.0523 -15512.6435 314.3034 PRESSURE: 396000 0 0 0 0 0 0 0 0 0 GPRESSURE: 396000 0 0 0 0 0 0 0 0 0 PRESSAVG: 396000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396000 0 0 0 0 0 0 0 0 0 TIMING: 396000 CPU: 56246.6, 0.142082/step Wall: 56308.1, 0.142064/step, 4.10407 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 396000 229.3874 729.5796 291.2754 44.1343 -22827.5895 1672.4082 1.8662 0.0000 4328.6915 -15530.2469 312.0098 -15511.3159 -15512.9732 315.8302 PRESSURE: 396050 0 0 0 0 0 0 0 0 0 GPRESSURE: 396050 0 0 0 0 0 0 0 0 0 PRESSAVG: 396050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396050 0 0 0 0 0 0 0 0 0 ENERGY: 396050 228.7269 718.6331 298.0619 38.8155 -22878.3553 1685.7865 3.2713 0.0000 4372.4162 -15532.6442 315.1615 -15514.8916 -15512.6683 315.6047 PRESSURE: 396100 0 0 0 0 0 0 0 0 0 GPRESSURE: 396100 0 0 0 0 0 0 0 0 0 PRESSAVG: 396100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396100 0 0 0 0 0 0 0 0 0 ENERGY: 396100 242.9917 736.4318 298.4664 40.2528 -22802.3638 1627.8421 4.1601 0.0000 4321.1218 -15531.0971 311.4642 -15512.6857 -15512.5799 313.9954 PRESSURE: 396150 0 0 0 0 0 0 0 0 0 GPRESSURE: 396150 0 0 0 0 0 0 0 0 0 PRESSAVG: 396150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396150 0 0 0 0 0 0 0 0 0 ENERGY: 396150 232.4037 708.7967 303.3673 41.8848 -22772.4606 1606.0519 6.7584 0.0000 4341.8360 -15531.3619 312.9573 -15512.8946 -15513.0803 312.7061 PRESSURE: 396200 0 0 0 0 0 0 0 0 0 GPRESSURE: 396200 0 0 0 0 0 0 0 0 0 PRESSAVG: 396200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396200 0 0 0 0 0 0 0 0 0 ENERGY: 396200 264.0784 731.2525 297.5616 39.4993 -22875.5417 1586.4750 1.6779 0.0000 4424.2042 -15530.7928 318.8943 -15512.2435 -15512.6088 314.0841 PRESSURE: 396250 0 0 0 0 0 0 0 0 0 GPRESSURE: 396250 0 0 0 0 0 0 0 0 0 PRESSAVG: 396250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396250 0 0 0 0 0 0 0 0 0 ENERGY: 396250 235.2304 754.2168 296.2425 41.8534 -22805.5970 1533.2899 3.2484 0.0000 4410.1512 -15531.3645 317.8814 -15513.1970 -15512.3663 316.7353 PRESSURE: 396300 0 0 0 0 0 0 0 0 0 GPRESSURE: 396300 0 0 0 0 0 0 0 0 0 PRESSAVG: 396300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396300 0 0 0 0 0 0 0 0 0 ENERGY: 396300 237.5729 716.6976 287.5621 34.2609 -22830.1519 1625.0645 3.1239 0.0000 4394.4286 -15531.4413 316.7481 -15513.2897 -15512.6552 313.1913 PRESSURE: 396350 0 0 0 0 0 0 0 0 0 GPRESSURE: 396350 0 0 0 0 0 0 0 0 0 PRESSAVG: 396350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396350 0 0 0 0 0 0 0 0 0 ENERGY: 396350 247.4754 744.7286 299.8731 41.5898 -22758.9772 1550.6138 0.7333 0.0000 4344.0988 -15529.8645 313.1204 -15510.9411 -15513.0978 315.7217 PRESSURE: 396400 0 0 0 0 0 0 0 0 0 GPRESSURE: 396400 0 0 0 0 0 0 0 0 0 PRESSAVG: 396400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396400 0 0 0 0 0 0 0 0 0 ENERGY: 396400 244.3070 725.8159 300.9431 41.3941 -22846.2711 1634.3638 4.6810 0.0000 4363.0407 -15531.7254 314.4857 -15513.4811 -15512.7896 315.1891 PRESSURE: 396450 0 0 0 0 0 0 0 0 0 GPRESSURE: 396450 0 0 0 0 0 0 0 0 0 PRESSAVG: 396450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396450 0 0 0 0 0 0 0 0 0 ENERGY: 396450 236.3001 718.7855 288.7355 44.2772 -22646.5673 1513.3850 3.4970 0.0000 4310.9343 -15530.6527 310.7299 -15512.2882 -15512.4500 312.6949 PRESSURE: 396500 0 0 0 0 0 0 0 0 0 GPRESSURE: 396500 0 0 0 0 0 0 0 0 0 PRESSAVG: 396500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396500 0 0 0 0 0 0 0 0 0 TIMING: 396500 CPU: 56318, 0.142916/step Wall: 56379.8, 0.143556/step, 4.12723 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 396500 237.4921 711.9409 303.5079 40.7304 -22718.5111 1590.0585 6.2427 0.0000 4298.7184 -15529.8201 309.8494 -15511.1037 -15512.8157 312.8570 PRESSURE: 396550 0 0 0 0 0 0 0 0 0 GPRESSURE: 396550 0 0 0 0 0 0 0 0 0 PRESSAVG: 396550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396550 0 0 0 0 0 0 0 0 0 ENERGY: 396550 237.6522 722.0284 286.4749 46.6509 -22804.2757 1620.5425 5.9997 0.0000 4353.7939 -15531.1332 313.8192 -15512.9373 -15512.7970 312.0633 PRESSURE: 396600 0 0 0 0 0 0 0 0 0 GPRESSURE: 396600 0 0 0 0 0 0 0 0 0 PRESSAVG: 396600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396600 0 0 0 0 0 0 0 0 0 ENERGY: 396600 223.6292 712.4154 291.0046 39.1748 -22784.3797 1586.2024 5.0765 0.0000 4396.3747 -15530.5021 316.8884 -15512.1069 -15512.8650 314.7238 PRESSURE: 396650 0 0 0 0 0 0 0 0 0 GPRESSURE: 396650 0 0 0 0 0 0 0 0 0 PRESSAVG: 396650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396650 0 0 0 0 0 0 0 0 0 ENERGY: 396650 226.3963 730.4462 291.2888 40.4736 -22788.3151 1634.6378 3.4682 0.0000 4330.0091 -15531.5951 312.1048 -15513.3922 -15513.1204 314.6659 PRESSURE: 396700 0 0 0 0 0 0 0 0 0 GPRESSURE: 396700 0 0 0 0 0 0 0 0 0 PRESSAVG: 396700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396700 0 0 0 0 0 0 0 0 0 ENERGY: 396700 228.4021 732.7293 302.9640 40.0492 -22727.3527 1598.3769 4.5545 0.0000 4290.3213 -15529.9552 309.2441 -15511.1378 -15512.3991 313.3495 PRESSURE: 396750 0 0 0 0 0 0 0 0 0 GPRESSURE: 396750 0 0 0 0 0 0 0 0 0 PRESSAVG: 396750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396750 0 0 0 0 0 0 0 0 0 ENERGY: 396750 243.2949 698.9734 303.8619 38.8062 -22824.4469 1591.6406 1.1908 0.0000 4414.0382 -15532.6409 318.1616 -15514.6263 -15513.1539 315.4668 PRESSURE: 396800 0 0 0 0 0 0 0 0 0 GPRESSURE: 396800 0 0 0 0 0 0 0 0 0 PRESSAVG: 396800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396800 0 0 0 0 0 0 0 0 0 ENERGY: 396800 247.7337 709.3943 299.9290 39.7928 -22746.9484 1549.5072 2.0654 0.0000 4368.3245 -15530.2014 314.8666 -15511.6855 -15512.6051 315.3980 PRESSURE: 396850 0 0 0 0 0 0 0 0 0 GPRESSURE: 396850 0 0 0 0 0 0 0 0 0 PRESSAVG: 396850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396850 0 0 0 0 0 0 0 0 0 ENERGY: 396850 254.0499 697.5559 301.2693 41.0675 -22766.9227 1566.4191 2.1975 0.0000 4372.8975 -15531.4660 315.1962 -15513.1658 -15513.2135 316.0981 PRESSURE: 396900 0 0 0 0 0 0 0 0 0 GPRESSURE: 396900 0 0 0 0 0 0 0 0 0 PRESSAVG: 396900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396900 0 0 0 0 0 0 0 0 0 ENERGY: 396900 232.6364 668.5032 299.8717 50.1355 -22831.5142 1702.0726 4.2696 0.0000 4342.3144 -15531.7109 312.9918 -15513.5333 -15512.4528 316.8008 PRESSURE: 396950 0 0 0 0 0 0 0 0 0 GPRESSURE: 396950 0 0 0 0 0 0 0 0 0 PRESSAVG: 396950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396950 0 0 0 0 0 0 0 0 0 ENERGY: 396950 219.9199 749.9060 293.3584 34.4860 -22851.4114 1623.7265 6.5517 0.0000 4392.1501 -15531.3128 316.5839 -15512.9911 -15512.6670 316.3725 PRESSURE: 397000 0 0 0 0 0 0 0 0 0 GPRESSURE: 397000 0 0 0 0 0 0 0 0 0 PRESSAVG: 397000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397000 0 0 0 0 0 0 0 0 0 TIMING: 397000 CPU: 56389.3, 0.142592/step Wall: 56451.1, 0.14257/step, 4.0791 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 397000 247.2636 729.6319 300.7792 38.1492 -22888.9480 1626.2881 3.1649 0.0000 4411.0857 -15532.5854 317.9488 -15514.7154 -15513.2982 313.1248 PRESSURE: 397050 0 0 0 0 0 0 0 0 0 GPRESSURE: 397050 0 0 0 0 0 0 0 0 0 PRESSAVG: 397050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397050 0 0 0 0 0 0 0 0 0 ENERGY: 397050 243.0271 690.3801 286.1391 42.8519 -22878.1009 1670.4599 3.6281 0.0000 4409.3983 -15532.2164 317.8271 -15514.3520 -15512.9390 315.6590 PRESSURE: 397100 0 0 0 0 0 0 0 0 0 GPRESSURE: 397100 0 0 0 0 0 0 0 0 0 PRESSAVG: 397100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397100 0 0 0 0 0 0 0 0 0 ENERGY: 397100 236.1429 708.9736 295.7430 53.1504 -22857.1220 1634.4093 2.1026 0.0000 4395.5505 -15531.0497 316.8290 -15512.7827 -15513.0853 314.7061 PRESSURE: 397150 0 0 0 0 0 0 0 0 0 GPRESSURE: 397150 0 0 0 0 0 0 0 0 0 PRESSAVG: 397150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397150 0 0 0 0 0 0 0 0 0 ENERGY: 397150 245.9887 694.6754 279.0352 47.8461 -22867.2425 1670.3544 5.1503 0.0000 4392.0512 -15532.1411 316.5768 -15513.9755 -15513.2573 316.1787 PRESSURE: 397200 0 0 0 0 0 0 0 0 0 GPRESSURE: 397200 0 0 0 0 0 0 0 0 0 PRESSAVG: 397200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397200 0 0 0 0 0 0 0 0 0 ENERGY: 397200 226.1694 713.2560 289.1193 48.3491 -22828.0197 1655.1168 6.9378 0.0000 4358.6445 -15530.4268 314.1688 -15512.0154 -15512.4607 314.7577 PRESSURE: 397250 0 0 0 0 0 0 0 0 0 GPRESSURE: 397250 0 0 0 0 0 0 0 0 0 PRESSAVG: 397250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397250 0 0 0 0 0 0 0 0 0 ENERGY: 397250 233.0373 715.0428 305.1677 42.5190 -22717.0280 1573.1502 4.4729 0.0000 4312.4433 -15531.1949 310.8387 -15512.6714 -15512.6871 314.3187 PRESSURE: 397300 0 0 0 0 0 0 0 0 0 GPRESSURE: 397300 0 0 0 0 0 0 0 0 0 PRESSAVG: 397300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397300 0 0 0 0 0 0 0 0 0 ENERGY: 397300 244.9066 679.6611 290.5747 37.0651 -22734.0315 1562.1963 2.0356 0.0000 4386.4603 -15531.1319 316.1738 -15512.9134 -15512.5285 314.5254 PRESSURE: 397350 0 0 0 0 0 0 0 0 0 GPRESSURE: 397350 0 0 0 0 0 0 0 0 0 PRESSAVG: 397350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397350 0 0 0 0 0 0 0 0 0 ENERGY: 397350 252.0241 703.5396 285.1507 39.8167 -22901.1607 1684.9527 5.1767 0.0000 4399.5143 -15530.9859 317.1147 -15512.3495 -15513.1894 317.0032 PRESSURE: 397400 0 0 0 0 0 0 0 0 0 GPRESSURE: 397400 0 0 0 0 0 0 0 0 0 PRESSAVG: 397400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397400 0 0 0 0 0 0 0 0 0 ENERGY: 397400 239.4732 698.3156 284.1819 40.9096 -22727.3997 1598.8137 5.3878 0.0000 4329.3679 -15530.9500 312.0586 -15512.2827 -15512.7201 315.5916 PRESSURE: 397450 0 0 0 0 0 0 0 0 0 GPRESSURE: 397450 0 0 0 0 0 0 0 0 0 PRESSAVG: 397450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397450 0 0 0 0 0 0 0 0 0 ENERGY: 397450 239.4725 729.9954 287.1736 45.6454 -22805.2458 1569.8191 4.4218 0.0000 4398.0520 -15530.6659 317.0093 -15512.0416 -15512.6692 314.3324 PRESSURE: 397500 0 0 0 0 0 0 0 0 0 GPRESSURE: 397500 0 0 0 0 0 0 0 0 0 PRESSAVG: 397500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397500 0 0 0 0 0 0 0 0 0 TIMING: 397500 CPU: 56460.3, 0.14194/step Wall: 56522.1, 0.141921/step, 4.04079 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 397500 226.4218 711.0053 283.2294 36.9223 -22760.9799 1601.5267 3.4079 0.0000 4368.2032 -15530.2632 314.8578 -15511.6128 -15512.5471 314.1512 PRESSURE: 397550 0 0 0 0 0 0 0 0 0 GPRESSURE: 397550 0 0 0 0 0 0 0 0 0 PRESSAVG: 397550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397550 0 0 0 0 0 0 0 0 0 ENERGY: 397550 237.5819 691.8519 282.5215 36.8337 -22813.1950 1634.1291 6.0946 0.0000 4391.5373 -15532.6449 316.5397 -15514.5799 -15513.1473 315.2913 PRESSURE: 397600 0 0 0 0 0 0 0 0 0 GPRESSURE: 397600 0 0 0 0 0 0 0 0 0 PRESSAVG: 397600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397600 0 0 0 0 0 0 0 0 0 ENERGY: 397600 232.6335 715.2440 295.8078 47.6219 -22800.1282 1603.7703 4.8547 0.0000 4369.0673 -15531.1287 314.9201 -15512.5803 -15512.7776 316.3616 PRESSURE: 397650 0 0 0 0 0 0 0 0 0 GPRESSURE: 397650 0 0 0 0 0 0 0 0 0 PRESSAVG: 397650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397650 0 0 0 0 0 0 0 0 0 ENERGY: 397650 222.8133 702.6181 295.4873 38.9499 -22695.5947 1573.8096 2.7207 0.0000 4326.0126 -15533.1832 311.8167 -15515.7472 -15512.5700 312.9687 PRESSURE: 397700 0 0 0 0 0 0 0 0 0 GPRESSURE: 397700 0 0 0 0 0 0 0 0 0 PRESSAVG: 397700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397700 0 0 0 0 0 0 0 0 0 ENERGY: 397700 250.8739 675.1005 296.7485 43.5009 -22884.6624 1695.4995 0.8796 0.0000 4390.8172 -15531.2424 316.4878 -15512.8186 -15512.7102 314.7912 PRESSURE: 397750 0 0 0 0 0 0 0 0 0 GPRESSURE: 397750 0 0 0 0 0 0 0 0 0 PRESSAVG: 397750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397750 0 0 0 0 0 0 0 0 0 ENERGY: 397750 240.7452 740.6143 294.3432 45.4902 -22841.2952 1639.1944 3.3576 0.0000 4346.7557 -15530.7947 313.3119 -15512.2673 -15512.8130 315.9131 PRESSURE: 397800 0 0 0 0 0 0 0 0 0 GPRESSURE: 397800 0 0 0 0 0 0 0 0 0 PRESSAVG: 397800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397800 0 0 0 0 0 0 0 0 0 ENERGY: 397800 226.6594 720.4213 275.6588 39.4082 -22739.7748 1549.3224 2.2583 0.0000 4393.9168 -15532.1296 316.7112 -15514.0807 -15512.8366 315.6579 PRESSURE: 397850 0 0 0 0 0 0 0 0 0 GPRESSURE: 397850 0 0 0 0 0 0 0 0 0 PRESSAVG: 397850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397850 0 0 0 0 0 0 0 0 0 ENERGY: 397850 230.8257 701.1890 296.3276 39.9534 -22697.2348 1575.3550 1.0896 0.0000 4321.7567 -15530.7378 311.5100 -15512.2906 -15512.7376 314.2710 PRESSURE: 397900 0 0 0 0 0 0 0 0 0 GPRESSURE: 397900 0 0 0 0 0 0 0 0 0 PRESSAVG: 397900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397900 0 0 0 0 0 0 0 0 0 ENERGY: 397900 229.8824 694.0216 303.6908 42.9566 -22602.5672 1443.4862 5.0616 0.0000 4351.9925 -15531.4755 313.6894 -15513.3992 -15512.9295 311.9290 PRESSURE: 397950 0 0 0 0 0 0 0 0 0 GPRESSURE: 397950 0 0 0 0 0 0 0 0 0 PRESSAVG: 397950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397950 0 0 0 0 0 0 0 0 0 ENERGY: 397950 247.6982 714.6167 314.9177 45.3564 -23001.1782 1718.9481 4.4207 0.0000 4424.6175 -15530.6030 318.9241 -15512.0175 -15513.1118 315.4453 PRESSURE: 398000 0 0 0 0 0 0 0 0 0 GPRESSURE: 398000 0 0 0 0 0 0 0 0 0 PRESSAVG: 398000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398000 0 0 0 0 0 0 0 0 0 TIMING: 398000 CPU: 56531.5, 0.142372/step Wall: 56593.3, 0.142358/step, 4.03348 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 398000 250.2078 738.1745 294.8239 44.4249 -22941.2292 1666.5950 5.9816 0.0000 4409.8307 -15531.1908 317.8583 -15512.9221 -15512.8339 317.7255 PRESSURE: 398050 0 0 0 0 0 0 0 0 0 GPRESSURE: 398050 0 0 0 0 0 0 0 0 0 PRESSAVG: 398050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398050 0 0 0 0 0 0 0 0 0 ENERGY: 398050 239.7773 725.2243 306.8140 42.6588 -22799.7030 1571.7577 4.6025 0.0000 4377.7635 -15531.1048 315.5469 -15512.8220 -15513.5772 314.0268 PRESSURE: 398100 0 0 0 0 0 0 0 0 0 GPRESSURE: 398100 0 0 0 0 0 0 0 0 0 PRESSAVG: 398100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398100 0 0 0 0 0 0 0 0 0 ENERGY: 398100 237.6491 681.4568 302.4153 54.3014 -22775.3056 1587.9804 5.2869 0.0000 4374.7502 -15531.4655 315.3297 -15513.5243 -15513.0443 313.6020 PRESSURE: 398150 0 0 0 0 0 0 0 0 0 GPRESSURE: 398150 0 0 0 0 0 0 0 0 0 PRESSAVG: 398150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398150 0 0 0 0 0 0 0 0 0 ENERGY: 398150 256.2431 669.0553 318.4487 44.6021 -22768.4326 1635.7491 3.8890 0.0000 4310.2116 -15530.2336 310.6778 -15511.7713 -15513.0173 314.1177 PRESSURE: 398200 0 0 0 0 0 0 0 0 0 GPRESSURE: 398200 0 0 0 0 0 0 0 0 0 PRESSAVG: 398200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398200 0 0 0 0 0 0 0 0 0 ENERGY: 398200 247.9975 731.5278 301.0949 39.4165 -22924.4089 1642.3367 1.2725 0.0000 4431.1628 -15529.6003 319.3959 -15510.8072 -15512.9309 314.8915 PRESSURE: 398250 0 0 0 0 0 0 0 0 0 GPRESSURE: 398250 0 0 0 0 0 0 0 0 0 PRESSAVG: 398250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398250 0 0 0 0 0 0 0 0 0 ENERGY: 398250 248.3332 708.2233 312.4083 42.6661 -22825.2153 1600.2514 1.9987 0.0000 4381.1605 -15530.1739 315.7918 -15512.0096 -15512.6371 317.8812 PRESSURE: 398300 0 0 0 0 0 0 0 0 0 GPRESSURE: 398300 0 0 0 0 0 0 0 0 0 PRESSAVG: 398300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398300 0 0 0 0 0 0 0 0 0 ENERGY: 398300 245.5247 714.3533 294.2291 49.8840 -22824.4119 1591.9618 4.7785 0.0000 4391.7842 -15531.8964 316.5575 -15513.8174 -15513.2869 314.8596 PRESSURE: 398350 0 0 0 0 0 0 0 0 0 GPRESSURE: 398350 0 0 0 0 0 0 0 0 0 PRESSAVG: 398350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398350 0 0 0 0 0 0 0 0 0 ENERGY: 398350 251.4130 693.7433 303.3971 47.5435 -22884.9815 1657.3447 5.7369 0.0000 4394.3399 -15531.4631 316.7417 -15513.3399 -15513.0907 311.3669 PRESSURE: 398400 0 0 0 0 0 0 0 0 0 GPRESSURE: 398400 0 0 0 0 0 0 0 0 0 PRESSAVG: 398400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398400 0 0 0 0 0 0 0 0 0 ENERGY: 398400 232.8693 722.7538 305.4875 37.4838 -22823.0805 1613.1623 2.8612 0.0000 4377.3123 -15531.1503 315.5144 -15513.0135 -15512.6354 315.2680 PRESSURE: 398450 0 0 0 0 0 0 0 0 0 GPRESSURE: 398450 0 0 0 0 0 0 0 0 0 PRESSAVG: 398450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398450 0 0 0 0 0 0 0 0 0 ENERGY: 398450 230.6783 730.2012 298.1918 48.7708 -22744.0304 1578.7834 3.1781 0.0000 4324.7708 -15529.4559 311.7272 -15510.7573 -15513.2079 312.7776 PRESSURE: 398500 0 0 0 0 0 0 0 0 0 GPRESSURE: 398500 0 0 0 0 0 0 0 0 0 PRESSAVG: 398500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398500 0 0 0 0 0 0 0 0 0 TIMING: 398500 CPU: 56602.9, 0.142756/step Wall: 56665, 0.143401/step, 4.0431 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 398500 242.7849 687.5905 293.0919 38.1238 -22887.8868 1710.7972 3.3108 0.0000 4380.3634 -15531.8242 315.7343 -15513.8114 -15512.9766 314.0181 PRESSURE: 398550 0 0 0 0 0 0 0 0 0 GPRESSURE: 398550 0 0 0 0 0 0 0 0 0 PRESSAVG: 398550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398550 0 0 0 0 0 0 0 0 0 ENERGY: 398550 213.7576 738.7609 295.7441 41.9656 -22794.4344 1616.1043 5.8881 0.0000 4350.7787 -15531.4352 313.6019 -15513.2121 -15513.1820 314.1036 PRESSURE: 398600 0 0 0 0 0 0 0 0 0 GPRESSURE: 398600 0 0 0 0 0 0 0 0 0 PRESSAVG: 398600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398600 0 0 0 0 0 0 0 0 0 ENERGY: 398600 236.4104 708.0848 296.1899 46.8641 -22759.4032 1573.5121 2.9908 0.0000 4364.2966 -15531.0545 314.5762 -15512.9040 -15512.6084 315.7079 PRESSURE: 398650 0 0 0 0 0 0 0 0 0 GPRESSURE: 398650 0 0 0 0 0 0 0 0 0 PRESSAVG: 398650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398650 0 0 0 0 0 0 0 0 0 ENERGY: 398650 256.2974 717.3262 284.6452 39.8265 -22930.3658 1696.0003 4.4323 0.0000 4401.1664 -15530.6716 317.2338 -15512.1397 -15513.0516 318.0250 PRESSURE: 398700 0 0 0 0 0 0 0 0 0 GPRESSURE: 398700 0 0 0 0 0 0 0 0 0 PRESSAVG: 398700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398700 0 0 0 0 0 0 0 0 0 ENERGY: 398700 226.0039 715.3003 283.5942 43.9165 -22835.0924 1584.4816 3.4026 0.0000 4446.7432 -15531.6500 320.5189 -15513.2718 -15513.7767 316.2477 PRESSURE: 398750 0 0 0 0 0 0 0 0 0 GPRESSURE: 398750 0 0 0 0 0 0 0 0 0 PRESSAVG: 398750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398750 0 0 0 0 0 0 0 0 0 ENERGY: 398750 227.5959 723.7663 302.0128 46.4772 -22893.6031 1646.6347 4.5516 0.0000 4410.1050 -15532.4597 317.8781 -15514.4923 -15513.3982 315.7514 PRESSURE: 398800 0 0 0 0 0 0 0 0 0 GPRESSURE: 398800 0 0 0 0 0 0 0 0 0 PRESSAVG: 398800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398800 0 0 0 0 0 0 0 0 0 ENERGY: 398800 262.2081 724.5977 293.5202 46.0818 -22867.6957 1630.0572 2.8956 0.0000 4377.7605 -15530.5747 315.5467 -15512.0439 -15513.0050 316.8249 PRESSURE: 398850 0 0 0 0 0 0 0 0 0 GPRESSURE: 398850 0 0 0 0 0 0 0 0 0 PRESSAVG: 398850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398850 0 0 0 0 0 0 0 0 0 ENERGY: 398850 250.6687 694.4080 301.9436 35.9771 -22758.7837 1635.0473 4.1571 0.0000 4305.6988 -15530.8831 310.3525 -15512.5575 -15512.8596 314.5966 PRESSURE: 398900 0 0 0 0 0 0 0 0 0 GPRESSURE: 398900 0 0 0 0 0 0 0 0 0 PRESSAVG: 398900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398900 0 0 0 0 0 0 0 0 0 ENERGY: 398900 249.1410 720.5460 307.3036 40.0108 -22718.0320 1559.3140 3.7460 0.0000 4306.9710 -15530.9997 310.4442 -15512.7425 -15512.9556 312.2477 PRESSURE: 398950 0 0 0 0 0 0 0 0 0 GPRESSURE: 398950 0 0 0 0 0 0 0 0 0 PRESSAVG: 398950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398950 0 0 0 0 0 0 0 0 0 ENERGY: 398950 252.4304 704.8828 299.3595 37.5268 -22704.6730 1579.6325 4.6062 0.0000 4295.9709 -15530.2639 309.6514 -15511.6672 -15512.9653 311.5308 PRESSURE: 399000 0 0 0 0 0 0 0 0 0 GPRESSURE: 399000 0 0 0 0 0 0 0 0 0 PRESSAVG: 399000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399000 0 0 0 0 0 0 0 0 0 TIMING: 399000 CPU: 56673.8, 0.1418/step Wall: 56735.9, 0.141779/step, 3.97769 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 399000 258.0509 681.6184 317.2994 44.0735 -22768.0462 1566.1383 4.0465 0.0000 4365.4686 -15531.3505 314.6607 -15513.1380 -15513.3098 313.0678 PRESSURE: 399050 0 0 0 0 0 0 0 0 0 GPRESSURE: 399050 0 0 0 0 0 0 0 0 0 PRESSAVG: 399050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399050 0 0 0 0 0 0 0 0 0 ENERGY: 399050 238.1211 716.4068 312.0997 43.7525 -22847.1981 1617.1598 3.9858 0.0000 4385.0165 -15530.6560 316.0697 -15512.2313 -15513.1341 316.4409 PRESSURE: 399100 0 0 0 0 0 0 0 0 0 GPRESSURE: 399100 0 0 0 0 0 0 0 0 0 PRESSAVG: 399100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399100 0 0 0 0 0 0 0 0 0 ENERGY: 399100 221.9881 728.4970 276.4188 34.8898 -22706.2537 1546.2879 4.2141 0.0000 4361.8504 -15532.1076 314.3999 -15514.4026 -15513.1239 315.4211 PRESSURE: 399150 0 0 0 0 0 0 0 0 0 GPRESSURE: 399150 0 0 0 0 0 0 0 0 0 PRESSAVG: 399150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399150 0 0 0 0 0 0 0 0 0 ENERGY: 399150 244.3054 720.2951 294.8544 56.3890 -22810.8685 1626.1749 2.9757 0.0000 4335.4747 -15530.3993 312.4988 -15512.0119 -15513.3617 313.4711 PRESSURE: 399200 0 0 0 0 0 0 0 0 0 GPRESSURE: 399200 0 0 0 0 0 0 0 0 0 PRESSAVG: 399200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399200 0 0 0 0 0 0 0 0 0 ENERGY: 399200 215.5806 723.9769 293.2955 37.2284 -22772.0546 1557.5215 4.4666 0.0000 4407.7092 -15532.2759 317.7054 -15514.5519 -15513.2372 314.5828 PRESSURE: 399250 0 0 0 0 0 0 0 0 0 GPRESSURE: 399250 0 0 0 0 0 0 0 0 0 PRESSAVG: 399250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399250 0 0 0 0 0 0 0 0 0 ENERGY: 399250 242.6391 719.6399 301.4916 39.0775 -22613.7991 1456.7016 2.1335 0.0000 4321.5726 -15530.5432 311.4967 -15512.4847 -15513.0865 313.5877 PRESSURE: 399300 0 0 0 0 0 0 0 0 0 GPRESSURE: 399300 0 0 0 0 0 0 0 0 0 PRESSAVG: 399300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399300 0 0 0 0 0 0 0 0 0 ENERGY: 399300 236.0296 658.7989 290.2144 37.1951 -22782.1109 1626.9936 2.7080 0.0000 4397.4634 -15532.7078 316.9669 -15515.2589 -15513.1844 313.0649 PRESSURE: 399350 0 0 0 0 0 0 0 0 0 GPRESSURE: 399350 0 0 0 0 0 0 0 0 0 PRESSAVG: 399350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399350 0 0 0 0 0 0 0 0 0 ENERGY: 399350 229.0674 731.5798 294.4243 39.6275 -22740.1905 1565.4413 4.7400 0.0000 4343.1748 -15532.1355 313.0538 -15514.3306 -15513.5191 312.5644 PRESSURE: 399400 0 0 0 0 0 0 0 0 0 GPRESSURE: 399400 0 0 0 0 0 0 0 0 0 PRESSAVG: 399400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399400 0 0 0 0 0 0 0 0 0 ENERGY: 399400 237.6982 703.1419 292.7917 42.3863 -22821.2306 1633.3707 1.3719 0.0000 4379.7592 -15530.7107 315.6908 -15512.3772 -15513.2768 313.9581 PRESSURE: 399450 0 0 0 0 0 0 0 0 0 GPRESSURE: 399450 0 0 0 0 0 0 0 0 0 PRESSAVG: 399450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399450 0 0 0 0 0 0 0 0 0 ENERGY: 399450 255.0400 704.7222 300.4845 46.0701 -22847.6308 1645.7475 3.5945 0.0000 4360.6214 -15531.3504 314.3113 -15513.1848 -15513.5052 316.0344 PRESSURE: 399500 0 0 0 0 0 0 0 0 0 GPRESSURE: 399500 0 0 0 0 0 0 0 0 0 PRESSAVG: 399500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399500 0 0 0 0 0 0 0 0 0 TIMING: 399500 CPU: 56744.8, 0.142138/step Wall: 56806.9, 0.14212/step, 3.96753 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 399500 248.4172 707.6048 320.0571 39.0837 -22765.2802 1630.8974 3.8838 0.0000 4285.6408 -15529.6953 308.9068 -15511.1534 -15512.4954 315.8519 PRESSURE: 399550 0 0 0 0 0 0 0 0 0 GPRESSURE: 399550 0 0 0 0 0 0 0 0 0 PRESSAVG: 399550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399550 0 0 0 0 0 0 0 0 0 ENERGY: 399550 240.4428 703.6789 324.3881 47.9469 -22736.0997 1515.8410 2.5574 0.0000 4369.6050 -15531.6395 314.9589 -15513.7573 -15512.9574 315.6397 PRESSURE: 399600 0 0 0 0 0 0 0 0 0 GPRESSURE: 399600 0 0 0 0 0 0 0 0 0 PRESSAVG: 399600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399600 0 0 0 0 0 0 0 0 0 ENERGY: 399600 240.6746 732.5869 304.0431 44.0263 -22898.3178 1658.0004 2.9517 0.0000 4384.9776 -15531.0572 316.0669 -15512.8888 -15512.9748 316.5681 PRESSURE: 399650 0 0 0 0 0 0 0 0 0 GPRESSURE: 399650 0 0 0 0 0 0 0 0 0 PRESSAVG: 399650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399650 0 0 0 0 0 0 0 0 0 ENERGY: 399650 231.7339 686.2472 312.7321 47.8183 -22820.9520 1613.9278 4.3358 0.0000 4392.0597 -15532.0971 316.5774 -15514.3008 -15512.8416 316.9651 PRESSURE: 399700 0 0 0 0 0 0 0 0 0 GPRESSURE: 399700 0 0 0 0 0 0 0 0 0 PRESSAVG: 399700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399700 0 0 0 0 0 0 0 0 0 ENERGY: 399700 247.1660 703.8000 315.0555 40.0256 -22946.1274 1651.2448 2.6139 0.0000 4454.3747 -15531.8468 321.0690 -15513.6260 -15513.3811 316.6553 PRESSURE: 399750 0 0 0 0 0 0 0 0 0 GPRESSURE: 399750 0 0 0 0 0 0 0 0 0 PRESSAVG: 399750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399750 0 0 0 0 0 0 0 0 0 ENERGY: 399750 247.1695 697.9779 309.8643 40.8978 -22807.4103 1602.5566 6.1295 0.0000 4372.5359 -15530.2788 315.1701 -15511.6805 -15512.9707 318.5860 PRESSURE: 399800 0 0 0 0 0 0 0 0 0 GPRESSURE: 399800 0 0 0 0 0 0 0 0 0 PRESSAVG: 399800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399800 0 0 0 0 0 0 0 0 0 ENERGY: 399800 227.1080 691.3635 301.9553 42.4068 -22623.9150 1480.8121 3.3944 0.0000 4345.7235 -15531.1514 313.2375 -15513.0440 -15512.8517 315.3305 PRESSURE: 399850 0 0 0 0 0 0 0 0 0 GPRESSURE: 399850 0 0 0 0 0 0 0 0 0 PRESSAVG: 399850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399850 0 0 0 0 0 0 0 0 0 ENERGY: 399850 243.6621 697.2751 307.1755 45.3613 -22802.4883 1582.0123 5.9743 0.0000 4390.2069 -15530.8209 316.4438 -15512.4492 -15512.9440 315.0466 PRESSURE: 399900 0 0 0 0 0 0 0 0 0 GPRESSURE: 399900 0 0 0 0 0 0 0 0 0 PRESSAVG: 399900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399900 0 0 0 0 0 0 0 0 0 ENERGY: 399900 233.2084 721.0400 307.7838 45.3334 -22838.5175 1691.9624 1.5634 0.0000 4306.7837 -15530.8426 310.4307 -15512.4601 -15512.5995 317.3030 PRESSURE: 399950 0 0 0 0 0 0 0 0 0 GPRESSURE: 399950 0 0 0 0 0 0 0 0 0 PRESSAVG: 399950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399950 0 0 0 0 0 0 0 0 0 ENERGY: 399950 222.8331 704.5202 313.9256 53.1106 -22792.0380 1616.5515 2.3312 0.0000 4348.0741 -15530.6917 313.4069 -15512.0721 -15512.9197 314.2771 PRESSURE: 400000 0 0 0 0 0 0 0 0 0 GPRESSURE: 400000 0 0 0 0 0 0 0 0 0 PRESSAVG: 400000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400000 0 0 0 0 0 0 0 0 0 TIMING: 400000 CPU: 56816.3, 0.143034/step Wall: 56878.4, 0.143018/step, 3.97272 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400000 239.1940 697.5896 317.1921 48.8056 -22893.4045 1726.1218 1.7458 0.0000 4332.8290 -15529.9266 312.3081 -15511.1132 -15512.8873 315.9823 PRESSURE: 400050 0 0 0 0 0 0 0 0 0 GPRESSURE: 400050 0 0 0 0 0 0 0 0 0 PRESSAVG: 400050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400050 0 0 0 0 0 0 0 0 0 ENERGY: 400050 230.5605 698.2905 328.3048 50.4030 -22876.7863 1642.8073 3.6921 0.0000 4391.8838 -15530.8443 316.5647 -15512.2751 -15513.1444 316.5486 PRESSURE: 400100 0 0 0 0 0 0 0 0 0 GPRESSURE: 400100 0 0 0 0 0 0 0 0 0 PRESSAVG: 400100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400100 0 0 0 0 0 0 0 0 0 ENERGY: 400100 222.3040 694.6546 298.8664 55.1952 -22962.2058 1719.9308 1.6304 0.0000 4436.5202 -15533.1042 319.7821 -15515.0555 -15513.1355 318.4269 PRESSURE: 400150 0 0 0 0 0 0 0 0 0 GPRESSURE: 400150 0 0 0 0 0 0 0 0 0 PRESSAVG: 400150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400150 0 0 0 0 0 0 0 0 0 ENERGY: 400150 237.9640 681.3062 302.9088 46.1500 -22884.2925 1637.3358 4.3026 0.0000 4442.9805 -15531.3447 320.2477 -15512.9217 -15512.7841 318.6112 PRESSURE: 400200 0 0 0 0 0 0 0 0 0 GPRESSURE: 400200 0 0 0 0 0 0 0 0 0 PRESSAVG: 400200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400200 0 0 0 0 0 0 0 0 0 ENERGY: 400200 222.0996 724.4788 304.7247 38.5847 -22734.5162 1553.8720 2.8875 0.0000 4356.4030 -15531.4659 314.0073 -15513.2335 -15512.9229 315.4055 PRESSURE: 400250 0 0 0 0 0 0 0 0 0 GPRESSURE: 400250 0 0 0 0 0 0 0 0 0 PRESSAVG: 400250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400250 0 0 0 0 0 0 0 0 0 ENERGY: 400250 211.6602 715.2147 307.5097 36.8881 -22734.7531 1515.0017 2.8402 0.0000 4411.9973 -15533.6413 318.0145 -15516.1663 -15513.0488 313.4717 PRESSURE: 400300 0 0 0 0 0 0 0 0 0 GPRESSURE: 400300 0 0 0 0 0 0 0 0 0 PRESSAVG: 400300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400300 0 0 0 0 0 0 0 0 0 ENERGY: 400300 211.0662 728.7025 307.2207 48.9034 -22706.2230 1503.6578 2.3450 0.0000 4372.8829 -15531.4444 315.1951 -15513.2610 -15512.9053 314.0963 PRESSURE: 400350 0 0 0 0 0 0 0 0 0 GPRESSURE: 400350 0 0 0 0 0 0 0 0 0 PRESSAVG: 400350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400350 0 0 0 0 0 0 0 0 0 ENERGY: 400350 228.6230 689.3933 298.6601 36.9814 -22856.8203 1634.8964 3.1449 0.0000 4431.8626 -15533.2587 319.4464 -15515.4281 -15513.5874 314.2028 PRESSURE: 400400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400400 0 0 0 0 0 0 0 0 0 ENERGY: 400400 215.4638 678.2794 306.5039 39.7536 -22610.1377 1462.0559 5.9256 0.0000 4370.0358 -15532.1198 314.9899 -15514.1069 -15513.3025 313.1086 PRESSURE: 400450 0 0 0 0 0 0 0 0 0 GPRESSURE: 400450 0 0 0 0 0 0 0 0 0 PRESSAVG: 400450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400450 0 0 0 0 0 0 0 0 0 ENERGY: 400450 237.2543 661.3070 311.9639 46.0937 -22614.8059 1505.6453 2.1996 0.0000 4318.6655 -15531.6765 311.2872 -15513.5706 -15513.2406 314.0985 PRESSURE: 400500 0 0 0 0 0 0 0 0 0 GPRESSURE: 400500 0 0 0 0 0 0 0 0 0 PRESSAVG: 400500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400500 0 0 0 0 0 0 0 0 0 TIMING: 400500 CPU: 56887.7, 0.142706/step Wall: 56950.1, 0.143354/step, 3.96214 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 400500 229.7204 726.1413 312.3908 47.4746 -22819.2502 1647.3318 2.6634 0.0000 4322.7878 -15530.7400 311.5843 -15512.2976 -15513.0945 312.7178 PRESSURE: 400550 0 0 0 0 0 0 0 0 0 GPRESSURE: 400550 0 0 0 0 0 0 0 0 0 PRESSAVG: 400550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400550 0 0 0 0 0 0 0 0 0 ENERGY: 400550 245.5502 737.6115 307.8545 45.7216 -22706.6159 1518.5560 1.4673 0.0000 4320.1276 -15529.7273 311.3926 -15510.8873 -15513.3689 312.1942 PRESSURE: 400600 0 0 0 0 0 0 0 0 0 GPRESSURE: 400600 0 0 0 0 0 0 0 0 0 PRESSAVG: 400600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400600 0 0 0 0 0 0 0 0 0 ENERGY: 400600 232.1110 732.7053 313.8785 49.5373 -22788.7143 1572.1379 2.3926 0.0000 4354.0550 -15531.8967 313.8380 -15513.7456 -15513.1056 313.8432 PRESSURE: 400650 0 0 0 0 0 0 0 0 0 GPRESSURE: 400650 0 0 0 0 0 0 0 0 0 PRESSAVG: 400650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400650 0 0 0 0 0 0 0 0 0 ENERGY: 400650 226.7980 715.6031 306.9062 50.3633 -22745.0968 1620.2804 3.6872 0.0000 4290.7027 -15530.7559 309.2716 -15512.0890 -15513.3293 312.8939 PRESSURE: 400700 0 0 0 0 0 0 0 0 0 GPRESSURE: 400700 0 0 0 0 0 0 0 0 0 PRESSAVG: 400700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400700 0 0 0 0 0 0 0 0 0 ENERGY: 400700 211.2315 690.7962 326.8156 41.1666 -22717.1136 1570.9757 3.0513 0.0000 4340.7526 -15532.3242 312.8792 -15514.5151 -15513.0078 313.3685 PRESSURE: 400750 0 0 0 0 0 0 0 0 0 GPRESSURE: 400750 0 0 0 0 0 0 0 0 0 PRESSAVG: 400750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400750 0 0 0 0 0 0 0 0 0 ENERGY: 400750 228.0594 681.5380 306.6490 41.2655 -22731.3339 1619.0320 3.1914 0.0000 4319.8079 -15531.7907 311.3695 -15514.0756 -15512.7610 314.0697 PRESSURE: 400800 0 0 0 0 0 0 0 0 0 GPRESSURE: 400800 0 0 0 0 0 0 0 0 0 PRESSAVG: 400800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400800 0 0 0 0 0 0 0 0 0 ENERGY: 400800 238.0837 705.2582 315.2208 40.6295 -22739.6091 1543.4449 4.9459 0.0000 4360.2495 -15531.7766 314.2845 -15514.1555 -15513.1144 313.7921 PRESSURE: 400850 0 0 0 0 0 0 0 0 0 GPRESSURE: 400850 0 0 0 0 0 0 0 0 0 PRESSAVG: 400850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400850 0 0 0 0 0 0 0 0 0 ENERGY: 400850 228.3515 708.5347 288.2601 51.3613 -22623.8454 1475.8532 5.3916 0.0000 4334.6742 -15531.4188 312.4411 -15513.2898 -15513.3440 312.6651 PRESSURE: 400900 0 0 0 0 0 0 0 0 0 GPRESSURE: 400900 0 0 0 0 0 0 0 0 0 PRESSAVG: 400900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400900 0 0 0 0 0 0 0 0 0 ENERGY: 400900 246.5241 698.6851 291.2283 40.9315 -22820.6319 1595.1467 3.1103 0.0000 4412.7719 -15532.2339 318.0703 -15514.2611 -15513.4989 311.2609 PRESSURE: 400950 0 0 0 0 0 0 0 0 0 GPRESSURE: 400950 0 0 0 0 0 0 0 0 0 PRESSAVG: 400950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400950 0 0 0 0 0 0 0 0 0 ENERGY: 400950 244.7333 695.4841 303.3890 36.4309 -22829.7954 1630.5444 3.0211 0.0000 4384.5516 -15531.6410 316.0362 -15513.6003 -15512.8328 317.3592 PRESSURE: 401000 0 0 0 0 0 0 0 0 0 GPRESSURE: 401000 0 0 0 0 0 0 0 0 0 PRESSAVG: 401000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401000 0 0 0 0 0 0 0 0 0 TIMING: 401000 CPU: 56958.8, 0.142272/step Wall: 57021.2, 0.142256/step, 3.91204 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 401000 230.7006 707.6770 282.7157 39.0490 -22788.0933 1552.1542 4.1185 0.0000 4439.2652 -15532.4130 319.9799 -15514.5060 -15513.5065 314.3002 PRESSURE: 401050 0 0 0 0 0 0 0 0 0 GPRESSURE: 401050 0 0 0 0 0 0 0 0 0 PRESSAVG: 401050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401050 0 0 0 0 0 0 0 0 0 ENERGY: 401050 236.0749 739.9332 300.4433 37.5433 -22705.6717 1536.4377 6.0308 0.0000 4319.3105 -15529.8981 311.3337 -15511.0597 -15512.9908 315.5861 PRESSURE: 401100 0 0 0 0 0 0 0 0 0 GPRESSURE: 401100 0 0 0 0 0 0 0 0 0 PRESSAVG: 401100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401100 0 0 0 0 0 0 0 0 0 ENERGY: 401100 224.9478 729.5214 298.4895 39.1656 -22764.0883 1542.0095 1.8534 0.0000 4396.1549 -15531.9461 316.8726 -15514.0063 -15513.1239 316.2032 PRESSURE: 401150 0 0 0 0 0 0 0 0 0 GPRESSURE: 401150 0 0 0 0 0 0 0 0 0 PRESSAVG: 401150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401150 0 0 0 0 0 0 0 0 0 ENERGY: 401150 232.5879 734.2880 303.7737 44.2945 -22745.1553 1470.7690 3.7373 0.0000 4423.6527 -15532.0521 318.8546 -15514.0974 -15512.9702 317.4946 PRESSURE: 401200 0 0 0 0 0 0 0 0 0 GPRESSURE: 401200 0 0 0 0 0 0 0 0 0 PRESSAVG: 401200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401200 0 0 0 0 0 0 0 0 0 ENERGY: 401200 243.3096 700.6687 298.6065 41.0536 -22869.0316 1670.8961 3.0174 0.0000 4380.0508 -15531.4289 315.7118 -15513.0967 -15513.3048 316.4166 PRESSURE: 401250 0 0 0 0 0 0 0 0 0 GPRESSURE: 401250 0 0 0 0 0 0 0 0 0 PRESSAVG: 401250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401250 0 0 0 0 0 0 0 0 0 ENERGY: 401250 253.8731 706.2260 305.2284 42.9377 -22847.9489 1592.6935 2.9601 0.0000 4411.1897 -15532.8404 317.9563 -15515.3049 -15512.7501 317.0662 PRESSURE: 401300 0 0 0 0 0 0 0 0 0 GPRESSURE: 401300 0 0 0 0 0 0 0 0 0 PRESSAVG: 401300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401300 0 0 0 0 0 0 0 0 0 ENERGY: 401300 246.3826 675.7110 286.7022 42.1146 -22739.9825 1531.7440 6.8173 0.0000 4418.6238 -15531.8870 318.4921 -15513.9336 -15513.2727 316.7401 PRESSURE: 401350 0 0 0 0 0 0 0 0 0 GPRESSURE: 401350 0 0 0 0 0 0 0 0 0 PRESSAVG: 401350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401350 0 0 0 0 0 0 0 0 0 ENERGY: 401350 210.7062 687.3026 298.7951 49.3466 -22681.7489 1475.9767 4.6513 0.0000 4423.4550 -15531.5152 318.8403 -15513.2403 -15513.6488 317.3634 PRESSURE: 401400 0 0 0 0 0 0 0 0 0 GPRESSURE: 401400 0 0 0 0 0 0 0 0 0 PRESSAVG: 401400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401400 0 0 0 0 0 0 0 0 0 ENERGY: 401400 239.3809 689.0227 301.6504 37.1661 -22796.7439 1599.5813 3.1595 0.0000 4394.1102 -15532.6728 316.7252 -15514.7810 -15513.1124 316.1934 PRESSURE: 401450 0 0 0 0 0 0 0 0 0 GPRESSURE: 401450 0 0 0 0 0 0 0 0 0 PRESSAVG: 401450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401450 0 0 0 0 0 0 0 0 0 ENERGY: 401450 234.0571 689.8284 300.4003 39.5254 -22765.2555 1647.2180 3.6810 0.0000 4318.6896 -15531.8557 311.2889 -15513.6535 -15512.9738 315.4731 PRESSURE: 401500 0 0 0 0 0 0 0 0 0 GPRESSURE: 401500 0 0 0 0 0 0 0 0 0 PRESSAVG: 401500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401500 0 0 0 0 0 0 0 0 0 TIMING: 401500 CPU: 57030.5, 0.143356/step Wall: 57092.9, 0.143334/step, 3.92179 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 401500 243.2774 700.1391 309.4990 38.9792 -22787.9806 1577.5485 4.5632 0.0000 4381.3231 -15532.6512 315.8035 -15514.6844 -15513.1428 313.8853 PRESSURE: 401550 0 0 0 0 0 0 0 0 0 GPRESSURE: 401550 0 0 0 0 0 0 0 0 0 PRESSAVG: 401550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401550 0 0 0 0 0 0 0 0 0 ENERGY: 401550 232.5878 696.5083 301.2618 51.7847 -22782.1403 1600.2246 5.5662 0.0000 4363.8377 -15530.3692 314.5432 -15511.6619 -15513.1650 313.7249 PRESSURE: 401600 0 0 0 0 0 0 0 0 0 GPRESSURE: 401600 0 0 0 0 0 0 0 0 0 PRESSAVG: 401600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401600 0 0 0 0 0 0 0 0 0 ENERGY: 401600 252.5261 692.1042 285.1237 42.4558 -22817.7427 1660.9693 2.0969 0.0000 4350.3158 -15532.1507 313.5685 -15514.0926 -15512.7526 317.3928 PRESSURE: 401650 0 0 0 0 0 0 0 0 0 GPRESSURE: 401650 0 0 0 0 0 0 0 0 0 PRESSAVG: 401650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401650 0 0 0 0 0 0 0 0 0 ENERGY: 401650 239.9183 715.7435 302.4239 31.3366 -22996.1572 1733.6956 6.8381 0.0000 4434.0184 -15532.1829 319.6017 -15513.9726 -15513.2976 317.3971 PRESSURE: 401700 0 0 0 0 0 0 0 0 0 GPRESSURE: 401700 0 0 0 0 0 0 0 0 0 PRESSAVG: 401700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401700 0 0 0 0 0 0 0 0 0 ENERGY: 401700 219.8490 715.1949 316.1702 38.1415 -22899.4533 1701.0234 9.3308 0.0000 4368.4760 -15531.2674 314.8775 -15513.1211 -15512.9999 319.1939 PRESSURE: 401750 0 0 0 0 0 0 0 0 0 GPRESSURE: 401750 0 0 0 0 0 0 0 0 0 PRESSAVG: 401750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401750 0 0 0 0 0 0 0 0 0 ENERGY: 401750 240.2939 674.2721 304.0348 37.1885 -22900.0199 1684.7685 3.7639 0.0000 4423.2274 -15532.4707 318.8239 -15514.3090 -15513.8682 317.8297 PRESSURE: 401800 0 0 0 0 0 0 0 0 0 GPRESSURE: 401800 0 0 0 0 0 0 0 0 0 PRESSAVG: 401800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401800 0 0 0 0 0 0 0 0 0 ENERGY: 401800 249.0133 721.6377 299.9459 44.6370 -22830.3510 1622.9407 9.1107 0.0000 4352.6137 -15530.4520 313.7341 -15511.6041 -15513.2853 316.7874 PRESSURE: 401850 0 0 0 0 0 0 0 0 0 GPRESSURE: 401850 0 0 0 0 0 0 0 0 0 PRESSAVG: 401850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401850 0 0 0 0 0 0 0 0 0 ENERGY: 401850 256.9696 720.2168 295.8828 39.4533 -22742.4436 1487.2610 2.5625 0.0000 4409.1293 -15530.9683 317.8077 -15512.4135 -15513.1526 314.4336 PRESSURE: 401900 0 0 0 0 0 0 0 0 0 GPRESSURE: 401900 0 0 0 0 0 0 0 0 0 PRESSAVG: 401900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401900 0 0 0 0 0 0 0 0 0 ENERGY: 401900 209.9900 706.7672 293.0065 37.3959 -22709.6918 1605.6423 4.3964 0.0000 4319.7075 -15532.7860 311.3623 -15514.6529 -15513.6949 315.4159 PRESSURE: 401950 0 0 0 0 0 0 0 0 0 GPRESSURE: 401950 0 0 0 0 0 0 0 0 0 PRESSAVG: 401950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401950 0 0 0 0 0 0 0 0 0 ENERGY: 401950 234.1000 717.4541 297.7277 33.0219 -22733.0706 1495.6539 6.9582 0.0000 4414.8930 -15533.2620 318.2232 -15515.2485 -15513.6840 312.7212 PRESSURE: 402000 0 0 0 0 0 0 0 0 0 GPRESSURE: 402000 0 0 0 0 0 0 0 0 0 PRESSAVG: 402000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402000 0 0 0 0 0 0 0 0 0 TIMING: 402000 CPU: 57101.6, 0.142134/step Wall: 57164, 0.142115/step, 3.8687 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 402000 237.6891 726.2269 304.7222 37.4930 -22909.9831 1698.2488 2.3829 0.0000 4371.8989 -15531.3213 315.1242 -15512.4914 -15513.5069 317.0843 PRESSURE: 402050 0 0 0 0 0 0 0 0 0 GPRESSURE: 402050 0 0 0 0 0 0 0 0 0 PRESSAVG: 402050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402050 0 0 0 0 0 0 0 0 0 ENERGY: 402050 223.1472 707.0968 306.8222 51.9902 -22805.5136 1679.2889 2.4623 0.0000 4303.4894 -15531.2167 310.1933 -15512.4953 -15512.8698 315.6525 PRESSURE: 402100 0 0 0 0 0 0 0 0 0 GPRESSURE: 402100 0 0 0 0 0 0 0 0 0 PRESSAVG: 402100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402100 0 0 0 0 0 0 0 0 0 ENERGY: 402100 235.5609 702.8190 301.0690 39.9956 -22848.8751 1630.0439 2.6056 0.0000 4404.7080 -15532.0730 317.4891 -15513.6296 -15513.3541 315.2419 PRESSURE: 402150 0 0 0 0 0 0 0 0 0 GPRESSURE: 402150 0 0 0 0 0 0 0 0 0 PRESSAVG: 402150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402150 0 0 0 0 0 0 0 0 0 ENERGY: 402150 239.9371 695.1071 301.2489 40.2025 -22841.6954 1661.1547 5.4231 0.0000 4367.5924 -15531.0296 314.8138 -15512.1456 -15513.2268 317.6980 PRESSURE: 402200 0 0 0 0 0 0 0 0 0 GPRESSURE: 402200 0 0 0 0 0 0 0 0 0 PRESSAVG: 402200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402200 0 0 0 0 0 0 0 0 0 ENERGY: 402200 249.4193 699.9837 310.0355 37.2183 -22809.7103 1632.8865 6.0103 0.0000 4343.1732 -15530.9836 313.0537 -15512.4527 -15512.9914 315.5527 PRESSURE: 402250 0 0 0 0 0 0 0 0 0 GPRESSURE: 402250 0 0 0 0 0 0 0 0 0 PRESSAVG: 402250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402250 0 0 0 0 0 0 0 0 0 ENERGY: 402250 251.6015 727.4420 312.2993 42.9490 -22719.4602 1550.0447 7.2355 0.0000 4297.2278 -15530.6604 309.7419 -15512.0546 -15513.1241 312.3502 PRESSURE: 402300 0 0 0 0 0 0 0 0 0 GPRESSURE: 402300 0 0 0 0 0 0 0 0 0 PRESSAVG: 402300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402300 0 0 0 0 0 0 0 0 0 ENERGY: 402300 231.3771 697.7378 303.9050 45.4802 -22902.9805 1716.6664 3.9855 0.0000 4371.7705 -15532.0581 315.1149 -15513.6789 -15513.4164 314.4181 PRESSURE: 402350 0 0 0 0 0 0 0 0 0 GPRESSURE: 402350 0 0 0 0 0 0 0 0 0 PRESSAVG: 402350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402350 0 0 0 0 0 0 0 0 0 ENERGY: 402350 247.6884 718.8593 285.9761 40.6262 -22763.4660 1625.3011 2.6725 0.0000 4311.6628 -15530.6796 310.7824 -15511.8220 -15513.2386 314.6424 PRESSURE: 402400 0 0 0 0 0 0 0 0 0 GPRESSURE: 402400 0 0 0 0 0 0 0 0 0 PRESSAVG: 402400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402400 0 0 0 0 0 0 0 0 0 ENERGY: 402400 232.0971 695.3490 306.6852 44.2868 -22908.1621 1622.3531 4.1906 0.0000 4470.0222 -15533.1783 322.1969 -15515.1763 -15513.7381 316.0073 PRESSURE: 402450 0 0 0 0 0 0 0 0 0 GPRESSURE: 402450 0 0 0 0 0 0 0 0 0 PRESSAVG: 402450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402450 0 0 0 0 0 0 0 0 0 ENERGY: 402450 235.5284 724.6471 295.9761 49.0135 -22699.1909 1505.5739 4.4793 0.0000 4354.2188 -15529.7537 313.8498 -15510.8647 -15512.9595 314.5911 PRESSURE: 402500 0 0 0 0 0 0 0 0 0 GPRESSURE: 402500 0 0 0 0 0 0 0 0 0 PRESSAVG: 402500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402500 0 0 0 0 0 0 0 0 0 TIMING: 402500 CPU: 57173, 0.1428/step Wall: 57235.7, 0.14344/step, 3.88484 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 402500 254.8453 733.2996 288.2942 38.7016 -22863.7568 1616.2580 5.4777 0.0000 4395.9437 -15530.9367 316.8573 -15512.4000 -15513.1537 316.1393 PRESSURE: 402550 0 0 0 0 0 0 0 0 0 GPRESSURE: 402550 0 0 0 0 0 0 0 0 0 PRESSAVG: 402550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402550 0 0 0 0 0 0 0 0 0 ENERGY: 402550 224.5200 698.4172 300.6155 40.7119 -22844.6053 1654.0978 7.2160 0.0000 4386.4892 -15532.5375 316.1759 -15514.3803 -15513.2441 316.6972 PRESSURE: 402600 0 0 0 0 0 0 0 0 0 GPRESSURE: 402600 0 0 0 0 0 0 0 0 0 PRESSAVG: 402600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402600 0 0 0 0 0 0 0 0 0 ENERGY: 402600 242.2583 666.6820 306.9071 40.8790 -22880.1496 1653.9378 4.9000 0.0000 4431.3994 -15533.1860 319.4130 -15515.2525 -15513.6382 313.5651 PRESSURE: 402650 0 0 0 0 0 0 0 0 0 GPRESSURE: 402650 0 0 0 0 0 0 0 0 0 PRESSAVG: 402650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402650 0 0 0 0 0 0 0 0 0 ENERGY: 402650 221.8445 706.5794 305.1478 37.1764 -22897.6069 1709.4071 4.1813 0.0000 4380.8753 -15532.3950 315.7712 -15514.0215 -15513.6849 315.5689 PRESSURE: 402700 0 0 0 0 0 0 0 0 0 GPRESSURE: 402700 0 0 0 0 0 0 0 0 0 PRESSAVG: 402700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402700 0 0 0 0 0 0 0 0 0 ENERGY: 402700 236.9495 715.8247 307.7219 38.4366 -22880.9092 1696.0734 1.3196 0.0000 4353.9915 -15530.5920 313.8334 -15511.8906 -15512.5023 316.4996 PRESSURE: 402750 0 0 0 0 0 0 0 0 0 GPRESSURE: 402750 0 0 0 0 0 0 0 0 0 PRESSAVG: 402750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402750 0 0 0 0 0 0 0 0 0 ENERGY: 402750 223.8887 715.1535 305.9779 46.0127 -22766.0533 1559.4207 2.8737 0.0000 4381.9627 -15530.7634 315.8496 -15512.2511 -15512.9728 315.5336 PRESSURE: 402800 0 0 0 0 0 0 0 0 0 GPRESSURE: 402800 0 0 0 0 0 0 0 0 0 PRESSAVG: 402800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402800 0 0 0 0 0 0 0 0 0 ENERGY: 402800 238.7483 737.2926 297.1030 41.5346 -22705.8362 1482.5533 5.1677 0.0000 4372.1802 -15531.2567 315.1445 -15512.7131 -15513.0621 315.6160 PRESSURE: 402850 0 0 0 0 0 0 0 0 0 GPRESSURE: 402850 0 0 0 0 0 0 0 0 0 PRESSAVG: 402850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402850 0 0 0 0 0 0 0 0 0 ENERGY: 402850 235.6570 712.4296 301.9677 37.8389 -22790.1768 1632.4959 2.4724 0.0000 4335.7931 -15531.5223 312.5217 -15512.9752 -15513.3421 313.5858 PRESSURE: 402900 0 0 0 0 0 0 0 0 0 GPRESSURE: 402900 0 0 0 0 0 0 0 0 0 PRESSAVG: 402900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402900 0 0 0 0 0 0 0 0 0 ENERGY: 402900 241.5062 699.8615 309.2970 47.5436 -22780.0082 1588.1536 5.0116 0.0000 4356.4979 -15532.1369 314.0141 -15513.5900 -15513.1234 312.0565 PRESSURE: 402950 0 0 0 0 0 0 0 0 0 GPRESSURE: 402950 0 0 0 0 0 0 0 0 0 PRESSAVG: 402950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402950 0 0 0 0 0 0 0 0 0 ENERGY: 402950 248.4289 675.9029 294.1125 46.9045 -22695.9876 1545.3615 2.5921 0.0000 4350.3687 -15532.3164 313.5723 -15514.1509 -15512.8274 311.9755 PRESSURE: 403000 0 0 0 0 0 0 0 0 0 GPRESSURE: 403000 0 0 0 0 0 0 0 0 0 PRESSAVG: 403000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403000 0 0 0 0 0 0 0 0 0 TIMING: 403000 CPU: 57244.1, 0.142328/step Wall: 57306.8, 0.14231/step, 3.83445 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 403000 242.0628 713.7585 302.7426 44.6773 -22799.4995 1605.6753 2.5050 0.0000 4357.8129 -15530.2651 314.1089 -15511.4227 -15512.7984 314.8186 PRESSURE: 403050 0 0 0 0 0 0 0 0 0 GPRESSURE: 403050 0 0 0 0 0 0 0 0 0 PRESSAVG: 403050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403050 0 0 0 0 0 0 0 0 0 ENERGY: 403050 241.2954 689.3961 296.5456 45.1489 -22861.4947 1704.0838 5.1861 0.0000 4347.6053 -15532.2335 313.3731 -15513.8629 -15512.9847 314.8692 PRESSURE: 403100 0 0 0 0 0 0 0 0 0 GPRESSURE: 403100 0 0 0 0 0 0 0 0 0 PRESSAVG: 403100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403100 0 0 0 0 0 0 0 0 0 ENERGY: 403100 227.6002 726.0785 272.4516 43.0688 -22723.1244 1592.2428 8.0251 0.0000 4321.7354 -15531.9220 311.5084 -15513.4326 -15513.2242 314.9519 PRESSURE: 403150 0 0 0 0 0 0 0 0 0 GPRESSURE: 403150 0 0 0 0 0 0 0 0 0 PRESSAVG: 403150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403150 0 0 0 0 0 0 0 0 0 ENERGY: 403150 253.8931 709.4014 292.6036 44.5964 -22875.2253 1651.2235 6.9122 0.0000 4385.1495 -15531.4456 316.0793 -15512.6334 -15513.0927 313.5358 PRESSURE: 403200 0 0 0 0 0 0 0 0 0 GPRESSURE: 403200 0 0 0 0 0 0 0 0 0 PRESSAVG: 403200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403200 0 0 0 0 0 0 0 0 0 ENERGY: 403200 224.4191 713.3797 301.3174 46.2739 -22721.0081 1569.0274 1.8156 0.0000 4331.9392 -15532.8358 312.2439 -15514.7180 -15512.9776 316.1054 PRESSURE: 403250 0 0 0 0 0 0 0 0 0 GPRESSURE: 403250 0 0 0 0 0 0 0 0 0 PRESSAVG: 403250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403250 0 0 0 0 0 0 0 0 0 ENERGY: 403250 268.2922 689.3559 287.7952 45.4143 -22628.1540 1452.9868 4.7738 0.0000 4347.2648 -15532.2709 313.3486 -15513.9198 -15513.1515 312.1824 PRESSURE: 403300 0 0 0 0 0 0 0 0 0 GPRESSURE: 403300 0 0 0 0 0 0 0 0 0 PRESSAVG: 403300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403300 0 0 0 0 0 0 0 0 0 ENERGY: 403300 255.2672 728.8420 279.3050 40.6042 -22995.5643 1720.3728 1.3779 0.0000 4436.4782 -15533.3169 319.7790 -15514.7244 -15513.6657 317.1275 PRESSURE: 403350 0 0 0 0 0 0 0 0 0 GPRESSURE: 403350 0 0 0 0 0 0 0 0 0 PRESSAVG: 403350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403350 0 0 0 0 0 0 0 0 0 ENERGY: 403350 233.0062 746.8512 284.0002 48.5994 -22947.1732 1653.9952 4.8032 0.0000 4443.2890 -15532.6288 320.2700 -15513.8323 -15513.3268 316.5355 PRESSURE: 403400 0 0 0 0 0 0 0 0 0 GPRESSURE: 403400 0 0 0 0 0 0 0 0 0 PRESSAVG: 403400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403400 0 0 0 0 0 0 0 0 0 ENERGY: 403400 236.9719 752.6389 280.2208 35.5113 -22809.1515 1585.0569 3.3470 0.0000 4384.6241 -15530.7805 316.0414 -15511.7400 -15512.5307 317.5897 PRESSURE: 403450 0 0 0 0 0 0 0 0 0 GPRESSURE: 403450 0 0 0 0 0 0 0 0 0 PRESSAVG: 403450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403450 0 0 0 0 0 0 0 0 0 ENERGY: 403450 239.7241 745.2683 307.0212 43.2065 -22790.1686 1611.1736 1.8157 0.0000 4311.6322 -15530.3268 310.7802 -15511.1748 -15512.6246 314.1216 PRESSURE: 403500 0 0 0 0 0 0 0 0 0 GPRESSURE: 403500 0 0 0 0 0 0 0 0 0 PRESSAVG: 403500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403500 0 0 0 0 0 0 0 0 0 TIMING: 403500 CPU: 57315.5, 0.142738/step Wall: 57378.2, 0.142738/step, 3.82617 hours remaining, 23964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 403500 239.2017 735.4294 307.6356 39.7930 -22769.6960 1565.1983 5.0674 0.0000 4346.2525 -15531.1181 313.2756 -15512.3442 -15513.1033 315.2423 PRESSURE: 403550 0 0 0 0 0 0 0 0 0 GPRESSURE: 403550 0 0 0 0 0 0 0 0 0 PRESSAVG: 403550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403550 0 0 0 0 0 0 0 0 0 ENERGY: 403550 278.8703 705.4515 296.9707 46.4546 -22758.1211 1575.4997 4.4519 0.0000 4319.4373 -15530.9851 311.3428 -15511.9807 -15513.0225 313.6433 PRESSURE: 403600 0 0 0 0 0 0 0 0 0 GPRESSURE: 403600 0 0 0 0 0 0 0 0 0 PRESSAVG: 403600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403600 0 0 0 0 0 0 0 0 0 ENERGY: 403600 259.4460 724.8510 294.2575 42.2804 -22645.1551 1446.2641 1.9766 0.0000 4345.0792 -15531.0003 313.1911 -15512.1079 -15512.9544 314.8792 PRESSURE: 403650 0 0 0 0 0 0 0 0 0 GPRESSURE: 403650 0 0 0 0 0 0 0 0 0 PRESSAVG: 403650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403650 0 0 0 0 0 0 0 0 0 ENERGY: 403650 226.4674 743.1732 284.3486 42.9972 -23008.5500 1740.4280 6.4404 0.0000 4433.0713 -15531.6239 319.5335 -15512.3900 -15513.3372 315.0723 PRESSURE: 403700 0 0 0 0 0 0 0 0 0 GPRESSURE: 403700 0 0 0 0 0 0 0 0 0 PRESSAVG: 403700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403700 0 0 0 0 0 0 0 0 0 ENERGY: 403700 249.0456 716.2100 293.7350 40.5289 -22821.5066 1589.7182 3.2217 0.0000 4397.4570 -15531.5903 316.9664 -15512.6089 -15513.0788 315.2131 PRESSURE: 403750 0 0 0 0 0 0 0 0 0 GPRESSURE: 403750 0 0 0 0 0 0 0 0 0 PRESSAVG: 403750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403750 0 0 0 0 0 0 0 0 0 ENERGY: 403750 234.1647 723.6843 295.5803 37.1527 -22690.8459 1495.2444 4.0201 0.0000 4369.0689 -15531.9305 314.9202 -15513.1062 -15512.9618 314.0705 PRESSURE: 403800 0 0 0 0 0 0 0 0 0 GPRESSURE: 403800 0 0 0 0 0 0 0 0 0 PRESSAVG: 403800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403800 0 0 0 0 0 0 0 0 0 ENERGY: 403800 269.0134 676.7804 285.7992 38.2971 -22797.2809 1590.7983 2.2501 0.0000 4401.6270 -15532.7155 317.2670 -15514.3284 -15512.8790 316.3551 PRESSURE: 403850 0 0 0 0 0 0 0 0 0 GPRESSURE: 403850 0 0 0 0 0 0 0 0 0 PRESSAVG: 403850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403850 0 0 0 0 0 0 0 0 0 ENERGY: 403850 229.5571 717.5186 297.3786 45.2647 -22706.2862 1509.6331 6.0636 0.0000 4369.3214 -15531.5492 314.9384 -15512.7114 -15512.8006 317.7777 PRESSURE: 403900 0 0 0 0 0 0 0 0 0 GPRESSURE: 403900 0 0 0 0 0 0 0 0 0 PRESSAVG: 403900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403900 0 0 0 0 0 0 0 0 0 ENERGY: 403900 238.2809 707.2086 294.4596 46.5939 -22929.3231 1659.1391 1.4658 0.0000 4449.4607 -15532.7144 320.7148 -15514.0214 -15513.4977 315.8575 PRESSURE: 403950 0 0 0 0 0 0 0 0 0 GPRESSURE: 403950 0 0 0 0 0 0 0 0 0 PRESSAVG: 403950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403950 0 0 0 0 0 0 0 0 0 ENERGY: 403950 255.1196 713.9822 293.3776 39.5896 -22774.9721 1536.7121 2.0083 0.0000 4401.9965 -15532.1862 317.2936 -15513.5666 -15513.4759 317.2804 PRESSURE: 404000 0 0 0 0 0 0 0 0 0 GPRESSURE: 404000 0 0 0 0 0 0 0 0 0 PRESSAVG: 404000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404000 0 0 0 0 0 0 0 0 0 TIMING: 404000 CPU: 57386.9, 0.142856/step Wall: 57449.6, 0.142836/step, 3.80895 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 404000 235.0813 699.7488 301.8435 45.2492 -22674.8131 1525.4808 4.0416 0.0000 4331.2656 -15532.1023 312.1954 -15513.3452 -15513.3027 313.2869 PRESSURE: 404050 0 0 0 0 0 0 0 0 0 GPRESSURE: 404050 0 0 0 0 0 0 0 0 0 PRESSAVG: 404050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404050 0 0 0 0 0 0 0 0 0 ENERGY: 404050 228.5702 687.6204 303.0763 42.1018 -22698.8585 1557.3994 6.6502 0.0000 4341.0888 -15532.3515 312.9034 -15513.8048 -15513.2609 313.4819 PRESSURE: 404100 0 0 0 0 0 0 0 0 0 GPRESSURE: 404100 0 0 0 0 0 0 0 0 0 PRESSAVG: 404100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404100 0 0 0 0 0 0 0 0 0 ENERGY: 404100 244.2987 712.7461 286.3011 41.4498 -22863.9373 1640.9085 5.1379 0.0000 4400.2208 -15532.8744 317.1656 -15514.4060 -15513.2285 314.4505 PRESSURE: 404150 0 0 0 0 0 0 0 0 0 GPRESSURE: 404150 0 0 0 0 0 0 0 0 0 PRESSAVG: 404150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404150 0 0 0 0 0 0 0 0 0 ENERGY: 404150 222.1091 725.2997 294.1117 35.8375 -22898.9069 1686.0488 2.0258 0.0000 4400.7287 -15532.7456 317.2022 -15514.3449 -15512.9226 314.6960 PRESSURE: 404200 0 0 0 0 0 0 0 0 0 GPRESSURE: 404200 0 0 0 0 0 0 0 0 0 PRESSAVG: 404200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404200 0 0 0 0 0 0 0 0 0 ENERGY: 404200 251.5270 700.4730 303.1367 48.5122 -22863.5825 1619.7573 4.6498 0.0000 4403.1689 -15532.3577 317.3781 -15513.5970 -15513.2349 317.3083 PRESSURE: 404250 0 0 0 0 0 0 0 0 0 GPRESSURE: 404250 0 0 0 0 0 0 0 0 0 PRESSAVG: 404250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404250 0 0 0 0 0 0 0 0 0 ENERGY: 404250 236.9298 716.4351 295.6375 49.6051 -22750.6312 1522.7665 5.9318 0.0000 4390.2571 -15533.0684 316.4474 -15514.7136 -15513.3450 314.1504 PRESSURE: 404300 0 0 0 0 0 0 0 0 0 GPRESSURE: 404300 0 0 0 0 0 0 0 0 0 PRESSAVG: 404300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404300 0 0 0 0 0 0 0 0 0 ENERGY: 404300 266.5419 747.3970 298.7283 46.5891 -22800.7519 1595.6256 6.3173 0.0000 4308.4562 -15531.0964 310.5513 -15512.3193 -15512.7940 314.8233 PRESSURE: 404350 0 0 0 0 0 0 0 0 0 GPRESSURE: 404350 0 0 0 0 0 0 0 0 0 PRESSAVG: 404350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404350 0 0 0 0 0 0 0 0 0 ENERGY: 404350 227.4575 747.3779 296.2988 42.5893 -22888.1942 1699.6078 2.8437 0.0000 4341.2339 -15530.7853 312.9139 -15512.0767 -15512.4080 315.3620 PRESSURE: 404400 0 0 0 0 0 0 0 0 0 GPRESSURE: 404400 0 0 0 0 0 0 0 0 0 PRESSAVG: 404400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404400 0 0 0 0 0 0 0 0 0 ENERGY: 404400 245.8041 684.2761 312.4212 38.2419 -22835.8641 1638.7347 3.3319 0.0000 4379.8989 -15533.1553 315.7008 -15514.9838 -15513.4616 314.5977 PRESSURE: 404450 0 0 0 0 0 0 0 0 0 GPRESSURE: 404450 0 0 0 0 0 0 0 0 0 PRESSAVG: 404450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404450 0 0 0 0 0 0 0 0 0 ENERGY: 404450 223.4325 712.8566 301.1819 46.8992 -22800.1646 1642.0858 3.0740 0.0000 4338.5078 -15532.1267 312.7174 -15513.6991 -15512.7523 312.8721 PRESSURE: 404500 0 0 0 0 0 0 0 0 0 GPRESSURE: 404500 0 0 0 0 0 0 0 0 0 PRESSAVG: 404500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404500 0 0 0 0 0 0 0 0 0 TIMING: 404500 CPU: 57458.2, 0.14262/step Wall: 57521.3, 0.143265/step, 3.8005 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 404500 242.3990 744.1035 296.3929 38.0044 -22798.6127 1591.0097 7.1900 0.0000 4348.8106 -15530.7027 313.4600 -15511.7557 -15513.0180 314.9300 PRESSURE: 404550 0 0 0 0 0 0 0 0 0 GPRESSURE: 404550 0 0 0 0 0 0 0 0 0 PRESSAVG: 404550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404550 0 0 0 0 0 0 0 0 0 ENERGY: 404550 244.8368 699.0446 315.9064 34.0810 -22740.7391 1673.4801 7.7452 0.0000 4235.0576 -15530.5874 305.2608 -15511.8258 -15512.4573 314.0865 PRESSURE: 404600 0 0 0 0 0 0 0 0 0 GPRESSURE: 404600 0 0 0 0 0 0 0 0 0 PRESSAVG: 404600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404600 0 0 0 0 0 0 0 0 0 ENERGY: 404600 245.6136 720.4566 293.7224 43.2610 -22745.9551 1563.3711 6.7766 0.0000 4343.0226 -15529.7312 313.0428 -15510.4316 -15512.9740 312.3865 PRESSURE: 404650 0 0 0 0 0 0 0 0 0 GPRESSURE: 404650 0 0 0 0 0 0 0 0 0 PRESSAVG: 404650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404650 0 0 0 0 0 0 0 0 0 ENERGY: 404650 259.4917 728.8917 290.8088 39.4955 -22873.7267 1661.9075 6.0354 0.0000 4355.3279 -15531.7681 313.9298 -15513.1471 -15512.9455 314.8166 PRESSURE: 404700 0 0 0 0 0 0 0 0 0 GPRESSURE: 404700 0 0 0 0 0 0 0 0 0 PRESSAVG: 404700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404700 0 0 0 0 0 0 0 0 0 ENERGY: 404700 239.3718 715.0508 301.3791 41.2798 -22854.4516 1662.1184 5.8008 0.0000 4357.6554 -15531.7954 314.0975 -15512.9672 -15513.2642 314.0151 PRESSURE: 404750 0 0 0 0 0 0 0 0 0 GPRESSURE: 404750 0 0 0 0 0 0 0 0 0 PRESSAVG: 404750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404750 0 0 0 0 0 0 0 0 0 ENERGY: 404750 231.9233 711.6755 295.4392 38.6427 -22723.1137 1578.3355 2.9622 0.0000 4331.9468 -15532.1884 312.2445 -15513.6643 -15512.7893 313.5668 PRESSURE: 404800 0 0 0 0 0 0 0 0 0 GPRESSURE: 404800 0 0 0 0 0 0 0 0 0 PRESSAVG: 404800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404800 0 0 0 0 0 0 0 0 0 ENERGY: 404800 235.7546 700.5397 288.4459 29.7516 -22868.1361 1670.1167 3.0969 0.0000 4407.2205 -15533.2102 317.6702 -15514.8812 -15513.6578 314.2577 PRESSURE: 404850 0 0 0 0 0 0 0 0 0 GPRESSURE: 404850 0 0 0 0 0 0 0 0 0 PRESSAVG: 404850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404850 0 0 0 0 0 0 0 0 0 ENERGY: 404850 222.0432 736.5507 293.9980 42.5446 -22843.9206 1668.7557 3.5702 0.0000 4344.7511 -15531.7071 313.1674 -15513.1022 -15513.1805 314.4079 PRESSURE: 404900 0 0 0 0 0 0 0 0 0 GPRESSURE: 404900 0 0 0 0 0 0 0 0 0 PRESSAVG: 404900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404900 0 0 0 0 0 0 0 0 0 ENERGY: 404900 235.2559 712.0469 309.4332 40.1475 -22784.6607 1589.8280 5.5248 0.0000 4360.5279 -15531.8965 314.3046 -15513.6367 -15512.9871 314.2726 PRESSURE: 404950 0 0 0 0 0 0 0 0 0 GPRESSURE: 404950 0 0 0 0 0 0 0 0 0 PRESSAVG: 404950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404950 0 0 0 0 0 0 0 0 0 ENERGY: 404950 233.3161 702.4547 303.6670 44.4284 -22764.5783 1613.3323 5.3710 0.0000 4330.9827 -15531.0259 312.1750 -15512.4069 -15513.4229 312.7379 PRESSURE: 405000 0 0 0 0 0 0 0 0 0 GPRESSURE: 405000 0 0 0 0 0 0 0 0 0 PRESSAVG: 405000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405000 0 0 0 0 0 0 0 0 0 TIMING: 405000 CPU: 57529.4, 0.142358/step Wall: 57592.4, 0.142337/step, 3.75611 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 405000 238.8009 703.4336 291.7979 34.3403 -22866.5172 1747.4307 2.0706 0.0000 4316.2273 -15532.4158 311.1114 -15513.9412 -15513.4061 313.5840 PRESSURE: 405050 0 0 0 0 0 0 0 0 0 GPRESSURE: 405050 0 0 0 0 0 0 0 0 0 PRESSAVG: 405050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405050 0 0 0 0 0 0 0 0 0 ENERGY: 405050 227.7518 696.0743 309.5535 43.1397 -22798.9206 1612.1298 7.0522 0.0000 4371.6248 -15531.5946 315.1044 -15513.0241 -15513.1389 315.5801 PRESSURE: 405100 0 0 0 0 0 0 0 0 0 GPRESSURE: 405100 0 0 0 0 0 0 0 0 0 PRESSAVG: 405100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405100 0 0 0 0 0 0 0 0 0 ENERGY: 405100 239.3626 705.2040 288.0684 39.2189 -22741.6757 1542.1672 6.3993 0.0000 4389.7865 -15531.4687 316.4135 -15512.8758 -15513.1293 316.3849 PRESSURE: 405150 0 0 0 0 0 0 0 0 0 GPRESSURE: 405150 0 0 0 0 0 0 0 0 0 PRESSAVG: 405150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405150 0 0 0 0 0 0 0 0 0 ENERGY: 405150 240.3652 732.8336 308.1004 42.7892 -22762.5165 1582.7158 7.6447 0.0000 4317.0245 -15531.0430 311.1689 -15512.4604 -15512.6786 314.3218 PRESSURE: 405200 0 0 0 0 0 0 0 0 0 GPRESSURE: 405200 0 0 0 0 0 0 0 0 0 PRESSAVG: 405200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405200 0 0 0 0 0 0 0 0 0 ENERGY: 405200 259.6788 686.5872 311.3189 40.5130 -22875.6629 1656.7259 5.3687 0.0000 4382.9695 -15532.5009 315.9222 -15514.2256 -15513.4385 313.4960 PRESSURE: 405250 0 0 0 0 0 0 0 0 0 GPRESSURE: 405250 0 0 0 0 0 0 0 0 0 PRESSAVG: 405250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405250 0 0 0 0 0 0 0 0 0 ENERGY: 405250 213.6162 688.5297 311.3984 39.4418 -22635.7537 1558.2515 3.5200 0.0000 4290.2917 -15530.7046 309.2420 -15512.1899 -15512.5702 313.2241 PRESSURE: 405300 0 0 0 0 0 0 0 0 0 GPRESSURE: 405300 0 0 0 0 0 0 0 0 0 PRESSAVG: 405300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405300 0 0 0 0 0 0 0 0 0 ENERGY: 405300 247.8007 679.8626 321.2595 39.0403 -22862.5605 1644.8975 6.7128 0.0000 4390.3267 -15532.6605 316.4525 -15514.6837 -15513.2581 312.5920 PRESSURE: 405350 0 0 0 0 0 0 0 0 0 GPRESSURE: 405350 0 0 0 0 0 0 0 0 0 PRESSAVG: 405350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405350 0 0 0 0 0 0 0 0 0 ENERGY: 405350 224.8083 713.7398 301.6666 39.4545 -22811.3660 1601.4655 2.7051 0.0000 4396.4128 -15531.1134 316.8911 -15512.6664 -15513.2099 316.8323 PRESSURE: 405400 0 0 0 0 0 0 0 0 0 GPRESSURE: 405400 0 0 0 0 0 0 0 0 0 PRESSAVG: 405400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405400 0 0 0 0 0 0 0 0 0 ENERGY: 405400 243.8576 697.9440 291.1867 41.5940 -22807.3460 1626.8471 2.8652 0.0000 4371.0613 -15531.9901 315.0638 -15513.9006 -15513.2142 315.4091 PRESSURE: 405450 0 0 0 0 0 0 0 0 0 GPRESSURE: 405450 0 0 0 0 0 0 0 0 0 PRESSAVG: 405450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405450 0 0 0 0 0 0 0 0 0 ENERGY: 405450 240.1587 701.6933 301.5336 43.3630 -22756.6170 1528.0702 4.8704 0.0000 4404.4824 -15532.4454 317.4728 -15514.4599 -15513.1031 313.6655 PRESSURE: 405500 0 0 0 0 0 0 0 0 0 GPRESSURE: 405500 0 0 0 0 0 0 0 0 0 PRESSAVG: 405500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405500 0 0 0 0 0 0 0 0 0 TIMING: 405500 CPU: 57600.5, 0.14219/step Wall: 57663.5, 0.142171/step, 3.73199 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 405500 251.8243 724.7953 297.5750 37.9491 -22710.4464 1550.4216 5.4536 0.0000 4312.9100 -15529.5176 310.8723 -15510.6453 -15512.8458 313.8772 PRESSURE: 405550 0 0 0 0 0 0 0 0 0 GPRESSURE: 405550 0 0 0 0 0 0 0 0 0 PRESSAVG: 405550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405550 0 0 0 0 0 0 0 0 0 ENERGY: 405550 239.3163 727.6189 313.4773 50.8983 -22866.2948 1659.2615 4.8598 0.0000 4340.3290 -15530.5338 312.8487 -15511.8590 -15513.0562 314.1441 PRESSURE: 405600 0 0 0 0 0 0 0 0 0 GPRESSURE: 405600 0 0 0 0 0 0 0 0 0 PRESSAVG: 405600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405600 0 0 0 0 0 0 0 0 0 ENERGY: 405600 239.3234 711.2155 322.9829 39.9436 -22796.0835 1601.5249 4.6996 0.0000 4344.3970 -15531.9966 313.1419 -15513.7939 -15513.4678 315.9912 PRESSURE: 405650 0 0 0 0 0 0 0 0 0 GPRESSURE: 405650 0 0 0 0 0 0 0 0 0 PRESSAVG: 405650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405650 0 0 0 0 0 0 0 0 0 ENERGY: 405650 238.5783 682.3501 297.3492 38.6053 -22865.9168 1659.4777 8.7426 0.0000 4407.3267 -15533.4871 317.6778 -15515.6116 -15513.4631 316.1351 PRESSURE: 405700 0 0 0 0 0 0 0 0 0 GPRESSURE: 405700 0 0 0 0 0 0 0 0 0 PRESSAVG: 405700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405700 0 0 0 0 0 0 0 0 0 ENERGY: 405700 218.9776 707.2284 294.3795 35.1617 -22746.7607 1545.0855 2.2028 0.0000 4411.0174 -15532.7078 317.9438 -15514.9164 -15512.9109 316.0555 PRESSURE: 405750 0 0 0 0 0 0 0 0 0 GPRESSURE: 405750 0 0 0 0 0 0 0 0 0 PRESSAVG: 405750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405750 0 0 0 0 0 0 0 0 0 ENERGY: 405750 241.5970 716.5162 309.5468 44.5286 -22766.3384 1606.9415 2.7030 0.0000 4314.3633 -15530.1420 310.9771 -15511.6266 -15512.6510 314.8935 PRESSURE: 405800 0 0 0 0 0 0 0 0 0 GPRESSURE: 405800 0 0 0 0 0 0 0 0 0 PRESSAVG: 405800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405800 0 0 0 0 0 0 0 0 0 ENERGY: 405800 230.2519 702.3338 314.8647 50.2850 -22854.2097 1651.6152 4.6685 0.0000 4367.7608 -15532.4299 314.8259 -15514.5011 -15512.7527 313.1268 PRESSURE: 405850 0 0 0 0 0 0 0 0 0 GPRESSURE: 405850 0 0 0 0 0 0 0 0 0 PRESSAVG: 405850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405850 0 0 0 0 0 0 0 0 0 ENERGY: 405850 268.8154 716.4760 310.1196 35.6906 -22800.8232 1563.5743 3.4372 0.0000 4373.0464 -15529.6637 315.2069 -15510.8402 -15512.6782 315.1878 PRESSURE: 405900 0 0 0 0 0 0 0 0 0 GPRESSURE: 405900 0 0 0 0 0 0 0 0 0 PRESSAVG: 405900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405900 0 0 0 0 0 0 0 0 0 ENERGY: 405900 213.3200 708.1774 296.5481 44.8601 -22775.6784 1636.9390 1.5412 0.0000 4342.5354 -15531.7571 313.0077 -15513.4246 -15513.3860 313.9033 PRESSURE: 405950 0 0 0 0 0 0 0 0 0 GPRESSURE: 405950 0 0 0 0 0 0 0 0 0 PRESSAVG: 405950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405950 0 0 0 0 0 0 0 0 0 ENERGY: 405950 236.1795 724.9243 303.7593 40.9162 -22768.3745 1543.5802 4.1376 0.0000 4383.9506 -15530.9268 315.9929 -15512.6444 -15512.6764 316.6494 PRESSURE: 406000 0 0 0 0 0 0 0 0 0 GPRESSURE: 406000 0 0 0 0 0 0 0 0 0 PRESSAVG: 406000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406000 0 0 0 0 0 0 0 0 0 TIMING: 406000 CPU: 57671.9, 0.142718/step Wall: 57734.9, 0.142696/step, 3.72596 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 406000 241.1022 710.8676 310.6314 38.8685 -22779.9934 1559.0312 3.9614 0.0000 4384.4416 -15531.0895 316.0283 -15512.8413 -15513.2469 316.1266 PRESSURE: 406050 0 0 0 0 0 0 0 0 0 GPRESSURE: 406050 0 0 0 0 0 0 0 0 0 PRESSAVG: 406050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406050 0 0 0 0 0 0 0 0 0 ENERGY: 406050 222.8284 704.3131 299.4951 45.8998 -22685.0505 1551.3449 0.7771 0.0000 4328.2632 -15532.1288 311.9790 -15514.3042 -15513.0988 313.3847 PRESSURE: 406100 0 0 0 0 0 0 0 0 0 GPRESSURE: 406100 0 0 0 0 0 0 0 0 0 PRESSAVG: 406100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406100 0 0 0 0 0 0 0 0 0 ENERGY: 406100 243.7570 686.3081 292.0304 40.9682 -22748.6425 1577.7371 2.5895 0.0000 4373.6749 -15531.5773 315.2522 -15513.3833 -15513.1771 313.2251 PRESSURE: 406150 0 0 0 0 0 0 0 0 0 GPRESSURE: 406150 0 0 0 0 0 0 0 0 0 PRESSAVG: 406150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406150 0 0 0 0 0 0 0 0 0 ENERGY: 406150 234.8924 710.6498 302.2156 39.2324 -22746.5781 1591.5154 3.2047 0.0000 4333.7520 -15531.1158 312.3746 -15512.7816 -15513.0293 312.2827 PRESSURE: 406200 0 0 0 0 0 0 0 0 0 GPRESSURE: 406200 0 0 0 0 0 0 0 0 0 PRESSAVG: 406200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406200 0 0 0 0 0 0 0 0 0 ENERGY: 406200 224.4283 699.8622 299.7995 44.2986 -22894.8148 1687.2183 5.5526 0.0000 4399.9031 -15533.7521 317.1427 -15515.9928 -15513.4722 314.2165 PRESSURE: 406250 0 0 0 0 0 0 0 0 0 GPRESSURE: 406250 0 0 0 0 0 0 0 0 0 PRESSAVG: 406250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406250 0 0 0 0 0 0 0 0 0 ENERGY: 406250 247.6137 681.6009 284.4847 38.5705 -22739.3048 1613.7989 2.4978 0.0000 4338.6809 -15532.0574 312.7299 -15513.9080 -15512.7136 315.9829 PRESSURE: 406300 0 0 0 0 0 0 0 0 0 GPRESSURE: 406300 0 0 0 0 0 0 0 0 0 PRESSAVG: 406300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406300 0 0 0 0 0 0 0 0 0 ENERGY: 406300 257.9528 679.6027 306.6903 39.0426 -22781.8618 1533.9032 3.1625 0.0000 4430.0725 -15531.4351 319.3173 -15513.0599 -15512.8587 315.3404 PRESSURE: 406350 0 0 0 0 0 0 0 0 0 GPRESSURE: 406350 0 0 0 0 0 0 0 0 0 PRESSAVG: 406350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406350 0 0 0 0 0 0 0 0 0 ENERGY: 406350 237.9174 725.0041 288.1927 40.9813 -22754.5842 1601.0566 5.1245 0.0000 4325.9319 -15530.3757 311.8109 -15511.7430 -15512.8788 314.9500 PRESSURE: 406400 0 0 0 0 0 0 0 0 0 GPRESSURE: 406400 0 0 0 0 0 0 0 0 0 PRESSAVG: 406400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406400 0 0 0 0 0 0 0 0 0 ENERGY: 406400 239.2760 718.1975 305.0340 36.1297 -22799.4498 1589.0636 6.8319 0.0000 4374.2521 -15530.6651 315.2938 -15512.3666 -15512.6057 313.6218 PRESSURE: 406450 0 0 0 0 0 0 0 0 0 GPRESSURE: 406450 0 0 0 0 0 0 0 0 0 PRESSAVG: 406450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406450 0 0 0 0 0 0 0 0 0 ENERGY: 406450 244.4390 692.7863 290.8265 42.3181 -22784.4831 1606.2888 2.4709 0.0000 4374.5286 -15530.8248 315.3137 -15512.4012 -15513.1379 318.7996 PRESSURE: 406500 0 0 0 0 0 0 0 0 0 GPRESSURE: 406500 0 0 0 0 0 0 0 0 0 PRESSAVG: 406500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406500 0 0 0 0 0 0 0 0 0 TIMING: 406500 CPU: 57743, 0.142202/step Wall: 57806.3, 0.14283/step, 3.70961 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 406500 243.7890 705.4635 294.6730 47.5153 -22733.2096 1579.4660 8.3683 0.0000 4323.2247 -15530.7098 311.6158 -15512.4692 -15512.9821 313.5409 PRESSURE: 406550 0 0 0 0 0 0 0 0 0 GPRESSURE: 406550 0 0 0 0 0 0 0 0 0 PRESSAVG: 406550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406550 0 0 0 0 0 0 0 0 0 ENERGY: 406550 207.1456 704.6971 293.9283 43.1041 -22808.8704 1676.9101 5.6251 0.0000 4344.9243 -15532.5357 313.1799 -15514.7651 -15513.4871 313.8748 PRESSURE: 406600 0 0 0 0 0 0 0 0 0 GPRESSURE: 406600 0 0 0 0 0 0 0 0 0 PRESSAVG: 406600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406600 0 0 0 0 0 0 0 0 0 ENERGY: 406600 232.0551 688.4365 297.0495 40.1949 -22793.1190 1568.7119 2.7565 0.0000 4432.1915 -15531.7230 319.4701 -15513.6454 -15513.1657 313.7974 PRESSURE: 406650 0 0 0 0 0 0 0 0 0 GPRESSURE: 406650 0 0 0 0 0 0 0 0 0 PRESSAVG: 406650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406650 0 0 0 0 0 0 0 0 0 ENERGY: 406650 240.5466 718.9878 305.9672 41.1371 -22906.2337 1690.3002 1.7857 0.0000 4375.6381 -15531.8710 315.3937 -15513.6215 -15513.0914 313.7232 PRESSURE: 406700 0 0 0 0 0 0 0 0 0 GPRESSURE: 406700 0 0 0 0 0 0 0 0 0 PRESSAVG: 406700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406700 0 0 0 0 0 0 0 0 0 ENERGY: 406700 259.3555 695.6144 314.4385 39.7866 -22835.5050 1655.6105 3.4530 0.0000 4336.8897 -15530.3567 312.6008 -15511.5131 -15512.5088 317.0422 PRESSURE: 406750 0 0 0 0 0 0 0 0 0 GPRESSURE: 406750 0 0 0 0 0 0 0 0 0 PRESSAVG: 406750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406750 0 0 0 0 0 0 0 0 0 ENERGY: 406750 256.0430 688.3550 299.6828 45.4688 -22626.5329 1506.1246 4.7764 0.0000 4295.1571 -15530.9252 309.5927 -15512.3660 -15512.5572 314.2683 PRESSURE: 406800 0 0 0 0 0 0 0 0 0 GPRESSURE: 406800 0 0 0 0 0 0 0 0 0 PRESSAVG: 406800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406800 0 0 0 0 0 0 0 0 0 ENERGY: 406800 227.5952 723.2717 299.0943 55.7147 -22708.1452 1616.8158 6.4307 0.0000 4248.0245 -15531.1982 306.1954 -15512.7534 -15512.7370 309.6938 PRESSURE: 406850 0 0 0 0 0 0 0 0 0 GPRESSURE: 406850 0 0 0 0 0 0 0 0 0 PRESSAVG: 406850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406850 0 0 0 0 0 0 0 0 0 ENERGY: 406850 231.5295 710.1640 298.8854 42.9801 -22771.2133 1602.9880 1.7492 0.0000 4352.3147 -15530.6023 313.7126 -15511.8647 -15512.7669 311.3037 PRESSURE: 406900 0 0 0 0 0 0 0 0 0 GPRESSURE: 406900 0 0 0 0 0 0 0 0 0 PRESSAVG: 406900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406900 0 0 0 0 0 0 0 0 0 ENERGY: 406900 254.3722 700.1029 284.4363 40.2988 -22812.3472 1570.4333 3.0450 0.0000 4427.5580 -15532.1007 319.1361 -15513.7211 -15513.1963 315.0218 PRESSURE: 406950 0 0 0 0 0 0 0 0 0 GPRESSURE: 406950 0 0 0 0 0 0 0 0 0 PRESSAVG: 406950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406950 0 0 0 0 0 0 0 0 0 ENERGY: 406950 236.3117 700.7563 283.1412 45.3937 -22695.9781 1587.2818 6.5652 0.0000 4305.9160 -15530.6124 310.3682 -15512.0182 -15512.8067 314.4007 PRESSURE: 407000 0 0 0 0 0 0 0 0 0 GPRESSURE: 407000 0 0 0 0 0 0 0 0 0 PRESSAVG: 407000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407000 0 0 0 0 0 0 0 0 0 TIMING: 407000 CPU: 57814.1, 0.142242/step Wall: 57877.4, 0.142222/step, 3.67406 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 407000 241.4764 732.1253 281.4035 36.1800 -22712.5971 1567.3400 7.9160 0.0000 4315.3846 -15530.7713 311.0507 -15512.2409 -15512.7471 314.1725 PRESSURE: 407050 0 0 0 0 0 0 0 0 0 GPRESSURE: 407050 0 0 0 0 0 0 0 0 0 PRESSAVG: 407050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407050 0 0 0 0 0 0 0 0 0 ENERGY: 407050 260.3276 707.7874 282.3609 34.6392 -22807.1057 1641.4299 4.0433 0.0000 4345.7241 -15530.7933 313.2375 -15511.9389 -15513.2489 312.0076 PRESSURE: 407100 0 0 0 0 0 0 0 0 0 GPRESSURE: 407100 0 0 0 0 0 0 0 0 0 PRESSAVG: 407100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407100 0 0 0 0 0 0 0 0 0 ENERGY: 407100 231.6249 678.2960 278.7803 46.5339 -22625.4797 1483.5435 8.4824 0.0000 4365.2140 -15533.0046 314.6424 -15514.9352 -15513.3402 312.0898 PRESSURE: 407150 0 0 0 0 0 0 0 0 0 GPRESSURE: 407150 0 0 0 0 0 0 0 0 0 PRESSAVG: 407150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407150 0 0 0 0 0 0 0 0 0 ENERGY: 407150 257.6913 715.5134 292.3015 30.7864 -22728.0252 1518.5497 3.9823 0.0000 4377.6196 -15531.5810 315.5365 -15513.2007 -15513.0403 310.5148 PRESSURE: 407200 0 0 0 0 0 0 0 0 0 GPRESSURE: 407200 0 0 0 0 0 0 0 0 0 PRESSAVG: 407200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407200 0 0 0 0 0 0 0 0 0 ENERGY: 407200 265.5912 706.3291 308.2563 38.0577 -22760.8058 1544.0737 4.6365 0.0000 4361.8947 -15531.9666 314.4031 -15513.6143 -15513.1077 310.6871 PRESSURE: 407250 0 0 0 0 0 0 0 0 0 GPRESSURE: 407250 0 0 0 0 0 0 0 0 0 PRESSAVG: 407250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407250 0 0 0 0 0 0 0 0 0 ENERGY: 407250 222.8389 748.4834 299.1570 49.2784 -22896.3404 1716.9337 3.0073 0.0000 4324.8183 -15531.8234 311.7307 -15513.2745 -15513.2217 314.0904 PRESSURE: 407300 0 0 0 0 0 0 0 0 0 GPRESSURE: 407300 0 0 0 0 0 0 0 0 0 PRESSAVG: 407300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407300 0 0 0 0 0 0 0 0 0 ENERGY: 407300 225.7251 709.5341 300.4935 46.8782 -22749.4028 1600.3338 4.4729 0.0000 4330.0016 -15531.9636 312.1043 -15513.5995 -15513.0175 314.0645 PRESSURE: 407350 0 0 0 0 0 0 0 0 0 GPRESSURE: 407350 0 0 0 0 0 0 0 0 0 PRESSAVG: 407350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407350 0 0 0 0 0 0 0 0 0 ENERGY: 407350 245.1820 694.4163 301.9688 49.1019 -22809.6549 1648.7795 5.3075 0.0000 4335.1099 -15529.7890 312.4725 -15510.6152 -15512.7202 312.9186 PRESSURE: 407400 0 0 0 0 0 0 0 0 0 GPRESSURE: 407400 0 0 0 0 0 0 0 0 0 PRESSAVG: 407400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407400 0 0 0 0 0 0 0 0 0 ENERGY: 407400 265.2629 676.1374 298.6261 39.9596 -22834.1142 1644.5190 1.0389 0.0000 4376.5587 -15532.0117 315.4601 -15513.7938 -15512.6016 315.3304 PRESSURE: 407450 0 0 0 0 0 0 0 0 0 GPRESSURE: 407450 0 0 0 0 0 0 0 0 0 PRESSAVG: 407450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407450 0 0 0 0 0 0 0 0 0 ENERGY: 407450 226.0410 729.7123 295.1363 41.9047 -22905.3801 1658.3726 3.8531 0.0000 4418.6187 -15531.7416 318.4917 -15513.1677 -15513.3473 314.9352 PRESSURE: 407500 0 0 0 0 0 0 0 0 0 GPRESSURE: 407500 0 0 0 0 0 0 0 0 0 PRESSAVG: 407500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407500 0 0 0 0 0 0 0 0 0 TIMING: 407500 CPU: 57885.5, 0.142802/step Wall: 57948.8, 0.142782/step, 3.66871 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 407500 226.9151 728.2256 290.0212 41.9372 -22738.1308 1525.4431 3.3088 0.0000 4390.4227 -15531.8570 316.4594 -15513.6031 -15512.7791 315.2776 PRESSURE: 407550 0 0 0 0 0 0 0 0 0 GPRESSURE: 407550 0 0 0 0 0 0 0 0 0 PRESSAVG: 407550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407550 0 0 0 0 0 0 0 0 0 ENERGY: 407550 232.4994 716.7835 303.9292 50.2905 -22776.9681 1605.0551 3.7034 0.0000 4335.0804 -15529.6265 312.4703 -15510.7356 -15512.3088 313.9260 PRESSURE: 407600 0 0 0 0 0 0 0 0 0 GPRESSURE: 407600 0 0 0 0 0 0 0 0 0 PRESSAVG: 407600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407600 0 0 0 0 0 0 0 0 0 ENERGY: 407600 242.0221 721.2753 309.6124 47.3177 -22795.5760 1607.7266 6.4686 0.0000 4330.8754 -15530.2779 312.1672 -15511.4662 -15512.6921 313.3783 PRESSURE: 407650 0 0 0 0 0 0 0 0 0 GPRESSURE: 407650 0 0 0 0 0 0 0 0 0 PRESSAVG: 407650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407650 0 0 0 0 0 0 0 0 0 ENERGY: 407650 247.8532 721.3259 299.3160 50.9385 -22770.8150 1585.2552 5.1889 0.0000 4329.6627 -15531.2746 312.0798 -15512.7682 -15512.9932 314.2528 PRESSURE: 407700 0 0 0 0 0 0 0 0 0 GPRESSURE: 407700 0 0 0 0 0 0 0 0 0 PRESSAVG: 407700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407700 0 0 0 0 0 0 0 0 0 ENERGY: 407700 226.8726 726.5005 296.4128 44.7265 -22777.9274 1558.3264 4.7336 0.0000 4388.7393 -15531.6158 316.3380 -15513.3215 -15512.7943 314.3362 PRESSURE: 407750 0 0 0 0 0 0 0 0 0 GPRESSURE: 407750 0 0 0 0 0 0 0 0 0 PRESSAVG: 407750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407750 0 0 0 0 0 0 0 0 0 ENERGY: 407750 249.2881 708.0644 307.9140 47.3005 -22791.2512 1659.6821 7.3736 0.0000 4281.0089 -15530.6196 308.5729 -15512.0796 -15512.9888 313.6096 PRESSURE: 407800 0 0 0 0 0 0 0 0 0 GPRESSURE: 407800 0 0 0 0 0 0 0 0 0 PRESSAVG: 407800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407800 0 0 0 0 0 0 0 0 0 ENERGY: 407800 261.0769 672.9656 319.0550 38.5562 -22654.5883 1490.0667 5.2202 0.0000 4336.1350 -15531.5129 312.5464 -15513.1752 -15512.9994 310.9509 PRESSURE: 407850 0 0 0 0 0 0 0 0 0 GPRESSURE: 407850 0 0 0 0 0 0 0 0 0 PRESSAVG: 407850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407850 0 0 0 0 0 0 0 0 0 ENERGY: 407850 213.6600 713.8507 315.6570 48.6651 -22742.0458 1578.2152 6.2178 0.0000 4333.3582 -15532.4218 312.3462 -15514.2983 -15513.1731 311.4504 PRESSURE: 407900 0 0 0 0 0 0 0 0 0 GPRESSURE: 407900 0 0 0 0 0 0 0 0 0 PRESSAVG: 407900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407900 0 0 0 0 0 0 0 0 0 ENERGY: 407900 218.5462 714.8264 302.8061 45.3764 -22786.2648 1692.8464 6.4327 0.0000 4274.6749 -15530.7559 308.1163 -15511.9958 -15512.9027 312.4956 PRESSURE: 407950 0 0 0 0 0 0 0 0 0 GPRESSURE: 407950 0 0 0 0 0 0 0 0 0 PRESSAVG: 407950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407950 0 0 0 0 0 0 0 0 0 ENERGY: 407950 249.0164 714.1201 309.9618 42.0642 -22851.3245 1601.0839 4.9745 0.0000 4398.8416 -15531.2620 317.0662 -15512.7813 -15512.6105 313.5783 PRESSURE: 408000 0 0 0 0 0 0 0 0 0 GPRESSURE: 408000 0 0 0 0 0 0 0 0 0 PRESSAVG: 408000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408000 0 0 0 0 0 0 0 0 0 TIMING: 408000 CPU: 57956.6, 0.142114/step Wall: 58019.8, 0.142093/step, 3.63127 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 408000 243.9982 713.1041 310.3844 42.4967 -22757.5135 1585.9319 4.4309 0.0000 4327.0280 -15530.1394 311.8899 -15511.1276 -15512.8506 314.1719 PRESSURE: 408050 0 0 0 0 0 0 0 0 0 GPRESSURE: 408050 0 0 0 0 0 0 0 0 0 PRESSAVG: 408050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408050 0 0 0 0 0 0 0 0 0 ENERGY: 408050 233.5455 691.9104 308.0090 40.4829 -22770.4021 1596.3745 3.7293 0.0000 4364.3381 -15532.0124 314.5792 -15513.5864 -15512.5772 313.5017 PRESSURE: 408100 0 0 0 0 0 0 0 0 0 GPRESSURE: 408100 0 0 0 0 0 0 0 0 0 PRESSAVG: 408100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408100 0 0 0 0 0 0 0 0 0 ENERGY: 408100 238.3896 706.5010 313.7109 44.6495 -22841.8018 1677.7822 2.9001 0.0000 4325.9217 -15531.9467 311.8102 -15513.4469 -15512.8405 312.4654 PRESSURE: 408150 0 0 0 0 0 0 0 0 0 GPRESSURE: 408150 0 0 0 0 0 0 0 0 0 PRESSAVG: 408150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408150 0 0 0 0 0 0 0 0 0 ENERGY: 408150 230.4074 715.5043 314.3842 34.1244 -22738.6363 1591.5716 1.7104 0.0000 4319.3267 -15531.6072 311.3348 -15512.9952 -15513.1444 313.6097 PRESSURE: 408200 0 0 0 0 0 0 0 0 0 GPRESSURE: 408200 0 0 0 0 0 0 0 0 0 PRESSAVG: 408200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408200 0 0 0 0 0 0 0 0 0 ENERGY: 408200 229.6169 713.7489 311.9961 42.5824 -22706.4280 1532.2042 3.5571 0.0000 4340.3947 -15532.3277 312.8534 -15513.9609 -15513.1663 311.5187 PRESSURE: 408250 0 0 0 0 0 0 0 0 0 GPRESSURE: 408250 0 0 0 0 0 0 0 0 0 PRESSAVG: 408250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408250 0 0 0 0 0 0 0 0 0 ENERGY: 408250 228.5289 674.3616 300.4571 42.5997 -22734.1546 1641.3836 1.1197 0.0000 4313.6692 -15532.0347 310.9270 -15513.7375 -15512.3342 312.3128 PRESSURE: 408300 0 0 0 0 0 0 0 0 0 GPRESSURE: 408300 0 0 0 0 0 0 0 0 0 PRESSAVG: 408300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408300 0 0 0 0 0 0 0 0 0 ENERGY: 408300 235.6757 676.4095 308.3929 50.3557 -22667.6933 1526.9762 2.4045 0.0000 4335.5584 -15531.9205 312.5048 -15513.6439 -15512.5689 312.2988 PRESSURE: 408350 0 0 0 0 0 0 0 0 0 GPRESSURE: 408350 0 0 0 0 0 0 0 0 0 PRESSAVG: 408350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408350 0 0 0 0 0 0 0 0 0 ENERGY: 408350 219.2889 704.8973 298.2594 36.6627 -22858.4986 1676.8997 0.8681 0.0000 4390.0767 -15531.5459 316.4344 -15512.8310 -15513.3020 311.3070 PRESSURE: 408400 0 0 0 0 0 0 0 0 0 GPRESSURE: 408400 0 0 0 0 0 0 0 0 0 PRESSAVG: 408400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408400 0 0 0 0 0 0 0 0 0 ENERGY: 408400 243.5700 722.0929 306.9162 46.8180 -22793.9763 1621.9496 3.0995 0.0000 4317.9176 -15531.6126 311.2333 -15513.1788 -15512.9071 311.0794 PRESSURE: 408450 0 0 0 0 0 0 0 0 0 GPRESSURE: 408450 0 0 0 0 0 0 0 0 0 PRESSAVG: 408450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408450 0 0 0 0 0 0 0 0 0 ENERGY: 408450 225.4568 713.0976 300.4209 41.9276 -22728.8076 1539.3572 4.1057 0.0000 4371.8370 -15532.6049 315.1197 -15514.4734 -15512.8562 312.3714 PRESSURE: 408500 0 0 0 0 0 0 0 0 0 GPRESSURE: 408500 0 0 0 0 0 0 0 0 0 PRESSAVG: 408500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408500 0 0 0 0 0 0 0 0 0 TIMING: 408500 CPU: 58027.5, 0.141892/step Wall: 58091.1, 0.142539/step, 3.62286 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 408500 225.0379 689.7173 301.4850 40.5942 -22685.5376 1542.6676 3.6851 0.0000 4350.6432 -15531.7072 313.5921 -15513.2253 -15512.6485 313.4322 PRESSURE: 408550 0 0 0 0 0 0 0 0 0 GPRESSURE: 408550 0 0 0 0 0 0 0 0 0 PRESSAVG: 408550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408550 0 0 0 0 0 0 0 0 0 ENERGY: 408550 225.2877 707.0802 290.3603 38.4935 -22748.4134 1588.3587 4.4650 0.0000 4362.7024 -15531.6656 314.4613 -15513.1254 -15512.8573 312.1355 PRESSURE: 408600 0 0 0 0 0 0 0 0 0 GPRESSURE: 408600 0 0 0 0 0 0 0 0 0 PRESSAVG: 408600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408600 0 0 0 0 0 0 0 0 0 ENERGY: 408600 225.7438 691.6242 286.1307 41.7409 -22779.8882 1621.6207 3.3246 0.0000 4377.1978 -15532.5054 315.5061 -15514.3355 -15512.9688 315.2473 PRESSURE: 408650 0 0 0 0 0 0 0 0 0 GPRESSURE: 408650 0 0 0 0 0 0 0 0 0 PRESSAVG: 408650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408650 0 0 0 0 0 0 0 0 0 ENERGY: 408650 222.5998 725.2528 303.0053 40.5774 -22731.1601 1546.1998 3.4093 0.0000 4358.1836 -15531.9321 314.1356 -15513.6003 -15512.7816 313.3421 PRESSURE: 408700 0 0 0 0 0 0 0 0 0 GPRESSURE: 408700 0 0 0 0 0 0 0 0 0 PRESSAVG: 408700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408700 0 0 0 0 0 0 0 0 0 ENERGY: 408700 246.9238 715.2212 296.1301 40.1957 -22775.9944 1586.4415 3.8587 0.0000 4357.5457 -15529.6777 314.0896 -15510.7964 -15512.5827 312.9520 PRESSURE: 408750 0 0 0 0 0 0 0 0 0 GPRESSURE: 408750 0 0 0 0 0 0 0 0 0 PRESSAVG: 408750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408750 0 0 0 0 0 0 0 0 0 ENERGY: 408750 242.7300 728.2704 298.6608 34.9088 -22954.3311 1721.8038 4.7854 0.0000 4391.6141 -15531.5578 316.5453 -15513.3620 -15512.7394 314.4536 PRESSURE: 408800 0 0 0 0 0 0 0 0 0 GPRESSURE: 408800 0 0 0 0 0 0 0 0 0 PRESSAVG: 408800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408800 0 0 0 0 0 0 0 0 0 ENERGY: 408800 252.9546 698.9809 294.1293 39.8482 -22783.6505 1648.0328 6.2028 0.0000 4311.4984 -15532.0035 310.7706 -15514.1819 -15512.7222 312.7727 PRESSURE: 408850 0 0 0 0 0 0 0 0 0 GPRESSURE: 408850 0 0 0 0 0 0 0 0 0 PRESSAVG: 408850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408850 0 0 0 0 0 0 0 0 0 ENERGY: 408850 238.5722 711.3009 294.0103 43.2893 -22770.4670 1598.8444 4.8242 0.0000 4347.6310 -15531.9947 313.3750 -15513.7894 -15513.3514 311.0545 PRESSURE: 408900 0 0 0 0 0 0 0 0 0 GPRESSURE: 408900 0 0 0 0 0 0 0 0 0 PRESSAVG: 408900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408900 0 0 0 0 0 0 0 0 0 ENERGY: 408900 208.9331 680.9471 293.6145 39.8240 -22881.6708 1786.1537 4.1249 0.0000 4337.1869 -15530.8866 312.6222 -15512.4450 -15512.4737 315.3867 PRESSURE: 408950 0 0 0 0 0 0 0 0 0 GPRESSURE: 408950 0 0 0 0 0 0 0 0 0 PRESSAVG: 408950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408950 0 0 0 0 0 0 0 0 0 ENERGY: 408950 226.2024 707.2459 304.0634 51.1843 -22774.5388 1611.7052 4.5936 0.0000 4337.6909 -15531.8531 312.6585 -15514.0266 -15512.3147 314.6167 PRESSURE: 409000 0 0 0 0 0 0 0 0 0 GPRESSURE: 409000 0 0 0 0 0 0 0 0 0 PRESSAVG: 409000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409000 0 0 0 0 0 0 0 0 0 TIMING: 409000 CPU: 58098.6, 0.142116/step Wall: 58162.1, 0.142096/step, 3.59186 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 409000 252.7589 709.1886 296.6938 40.2870 -22807.7492 1655.9747 3.0375 0.0000 4319.6442 -15530.1644 311.3577 -15511.5130 -15512.8484 312.7352 PRESSURE: 409050 0 0 0 0 0 0 0 0 0 GPRESSURE: 409050 0 0 0 0 0 0 0 0 0 PRESSAVG: 409050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409050 0 0 0 0 0 0 0 0 0 ENERGY: 409050 233.7684 706.8304 311.5985 46.3602 -22850.5044 1619.9137 8.4857 0.0000 4392.2565 -15531.2910 316.5916 -15513.0182 -15512.8500 315.2773 PRESSURE: 409100 0 0 0 0 0 0 0 0 0 GPRESSURE: 409100 0 0 0 0 0 0 0 0 0 PRESSAVG: 409100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409100 0 0 0 0 0 0 0 0 0 ENERGY: 409100 235.3584 702.8901 283.9937 36.5795 -22776.2542 1603.9511 5.0274 0.0000 4376.7660 -15531.6880 315.4750 -15513.5438 -15512.7645 312.9283 PRESSURE: 409150 0 0 0 0 0 0 0 0 0 GPRESSURE: 409150 0 0 0 0 0 0 0 0 0 PRESSAVG: 409150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409150 0 0 0 0 0 0 0 0 0 ENERGY: 409150 230.6747 708.9317 309.4463 44.8867 -22785.3568 1618.5754 7.2011 0.0000 4334.2706 -15531.3704 312.4120 -15512.8688 -15513.1610 311.5821 PRESSURE: 409200 0 0 0 0 0 0 0 0 0 GPRESSURE: 409200 0 0 0 0 0 0 0 0 0 PRESSAVG: 409200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409200 0 0 0 0 0 0 0 0 0 ENERGY: 409200 231.2167 712.2036 294.9309 37.8028 -22878.5425 1650.3106 2.7925 0.0000 4417.3790 -15531.9063 318.4024 -15513.6953 -15512.9021 317.1869 PRESSURE: 409250 0 0 0 0 0 0 0 0 0 GPRESSURE: 409250 0 0 0 0 0 0 0 0 0 PRESSAVG: 409250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409250 0 0 0 0 0 0 0 0 0 ENERGY: 409250 230.7940 690.0172 297.0638 51.1164 -22798.7989 1571.8325 7.3953 0.0000 4418.1223 -15532.4575 318.4560 -15514.4593 -15513.0106 317.1666 PRESSURE: 409300 0 0 0 0 0 0 0 0 0 GPRESSURE: 409300 0 0 0 0 0 0 0 0 0 PRESSAVG: 409300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409300 0 0 0 0 0 0 0 0 0 ENERGY: 409300 241.8454 695.9149 304.9804 41.8836 -22793.4159 1605.0144 2.6669 0.0000 4370.3018 -15530.8086 315.0091 -15512.0868 -15513.0568 316.1307 PRESSURE: 409350 0 0 0 0 0 0 0 0 0 GPRESSURE: 409350 0 0 0 0 0 0 0 0 0 PRESSAVG: 409350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409350 0 0 0 0 0 0 0 0 0 ENERGY: 409350 240.2464 705.5523 298.3030 50.7793 -22857.1185 1649.5406 2.6978 0.0000 4377.9430 -15532.0561 315.5599 -15513.8653 -15512.5473 316.2760 PRESSURE: 409400 0 0 0 0 0 0 0 0 0 GPRESSURE: 409400 0 0 0 0 0 0 0 0 0 PRESSAVG: 409400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409400 0 0 0 0 0 0 0 0 0 ENERGY: 409400 218.0998 711.5090 304.7172 39.4765 -22816.1605 1606.9510 2.8791 0.0000 4401.0551 -15531.4727 317.2258 -15512.9076 -15513.3290 315.7426 PRESSURE: 409450 0 0 0 0 0 0 0 0 0 GPRESSURE: 409450 0 0 0 0 0 0 0 0 0 PRESSAVG: 409450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409450 0 0 0 0 0 0 0 0 0 ENERGY: 409450 241.9419 727.7524 291.7454 38.3365 -22701.8166 1552.8331 6.8951 0.0000 4313.2736 -15529.0385 310.8985 -15509.9740 -15512.3348 317.0213 PRESSURE: 409500 0 0 0 0 0 0 0 0 0 GPRESSURE: 409500 0 0 0 0 0 0 0 0 0 PRESSAVG: 409500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409500 0 0 0 0 0 0 0 0 0 TIMING: 409500 CPU: 58169.8, 0.142454/step Wall: 58233.4, 0.142436/step, 3.58067 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 409500 239.9687 705.8089 310.1117 31.1964 -22803.8909 1594.2467 3.1983 0.0000 4388.5148 -15530.8454 316.3219 -15512.2422 -15512.6955 315.3723 PRESSURE: 409550 0 0 0 0 0 0 0 0 0 GPRESSURE: 409550 0 0 0 0 0 0 0 0 0 PRESSAVG: 409550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409550 0 0 0 0 0 0 0 0 0 ENERGY: 409550 233.5865 707.7608 301.4997 42.6983 -22820.3358 1650.0779 1.1613 0.0000 4353.5064 -15530.0447 313.7985 -15511.0933 -15513.0159 313.9026 PRESSURE: 409600 0 0 0 0 0 0 0 0 0 GPRESSURE: 409600 0 0 0 0 0 0 0 0 0 PRESSAVG: 409600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409600 0 0 0 0 0 0 0 0 0 ENERGY: 409600 232.4199 715.2884 306.6108 52.3942 -22653.7926 1519.5477 3.1518 0.0000 4294.2233 -15530.1566 309.5254 -15511.4615 -15512.6651 314.9463 PRESSURE: 409650 0 0 0 0 0 0 0 0 0 GPRESSURE: 409650 0 0 0 0 0 0 0 0 0 PRESSAVG: 409650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409650 0 0 0 0 0 0 0 0 0 ENERGY: 409650 239.0880 697.2551 282.5992 40.3842 -22724.9207 1545.6131 6.1941 0.0000 4382.1818 -15531.6052 315.8654 -15513.2639 -15513.4356 310.7227 PRESSURE: 409700 0 0 0 0 0 0 0 0 0 GPRESSURE: 409700 0 0 0 0 0 0 0 0 0 PRESSAVG: 409700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409700 0 0 0 0 0 0 0 0 0 ENERGY: 409700 238.2417 713.9078 313.8362 33.9609 -22930.6224 1681.5689 4.1201 0.0000 4414.8581 -15530.1289 318.2207 -15511.2816 -15512.6107 317.4185 PRESSURE: 409750 0 0 0 0 0 0 0 0 0 GPRESSURE: 409750 0 0 0 0 0 0 0 0 0 PRESSAVG: 409750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409750 0 0 0 0 0 0 0 0 0 ENERGY: 409750 229.1787 730.3065 298.3940 38.5336 -22775.5594 1537.4941 3.8596 0.0000 4405.7931 -15531.9999 317.5673 -15513.8254 -15512.4507 317.6783 PRESSURE: 409800 0 0 0 0 0 0 0 0 0 GPRESSURE: 409800 0 0 0 0 0 0 0 0 0 PRESSAVG: 409800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409800 0 0 0 0 0 0 0 0 0 ENERGY: 409800 250.6744 697.0036 284.3010 42.0423 -22828.2948 1594.6312 3.8886 0.0000 4423.6593 -15532.0944 318.8551 -15513.9144 -15513.0141 315.9550 PRESSURE: 409850 0 0 0 0 0 0 0 0 0 GPRESSURE: 409850 0 0 0 0 0 0 0 0 0 PRESSAVG: 409850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409850 0 0 0 0 0 0 0 0 0 ENERGY: 409850 237.5856 727.3855 279.4808 39.2830 -22812.2557 1586.2007 6.0450 0.0000 4404.9914 -15531.2837 317.5095 -15512.8912 -15512.9901 313.7020 PRESSURE: 409900 0 0 0 0 0 0 0 0 0 GPRESSURE: 409900 0 0 0 0 0 0 0 0 0 PRESSAVG: 409900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409900 0 0 0 0 0 0 0 0 0 ENERGY: 409900 242.0887 726.8738 297.2626 48.4609 -22781.1935 1580.9123 5.9464 0.0000 4347.8423 -15531.8063 313.3902 -15513.5177 -15512.8698 315.0068 PRESSURE: 409950 0 0 0 0 0 0 0 0 0 GPRESSURE: 409950 0 0 0 0 0 0 0 0 0 PRESSAVG: 409950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409950 0 0 0 0 0 0 0 0 0 ENERGY: 409950 225.1135 721.2957 287.6467 46.5387 -22782.0552 1626.0851 6.5123 0.0000 4338.5862 -15530.2769 312.7230 -15511.4638 -15513.0493 312.5712 PRESSURE: 410000 0 0 0 0 0 0 0 0 0 GPRESSURE: 410000 0 0 0 0 0 0 0 0 0 PRESSAVG: 410000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410000 0 0 0 0 0 0 0 0 0 TIMING: 410000 CPU: 58241, 0.142422/step Wall: 58304.6, 0.142401/step, 3.56002 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 410000 225.5206 735.3845 294.8871 48.4447 -22757.9745 1543.4691 4.0237 0.0000 4376.4498 -15529.7949 315.4522 -15510.9536 -15512.5012 315.9195 PRESSURE: 410050 0 0 0 0 0 0 0 0 0 GPRESSURE: 410050 0 0 0 0 0 0 0 0 0 PRESSAVG: 410050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410050 0 0 0 0 0 0 0 0 0 ENERGY: 410050 231.3204 738.8020 302.4143 45.8822 -22658.4317 1481.7664 4.6119 0.0000 4324.6947 -15528.9398 311.7217 -15510.1146 -15512.2578 315.9757 PRESSURE: 410100 0 0 0 0 0 0 0 0 0 GPRESSURE: 410100 0 0 0 0 0 0 0 0 0 PRESSAVG: 410100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410100 0 0 0 0 0 0 0 0 0 ENERGY: 410100 241.4466 685.9470 305.6042 45.2583 -22745.5504 1565.4114 6.1526 0.0000 4363.9435 -15531.7868 314.5508 -15513.8316 -15512.5342 313.7887 PRESSURE: 410150 0 0 0 0 0 0 0 0 0 GPRESSURE: 410150 0 0 0 0 0 0 0 0 0 PRESSAVG: 410150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410150 0 0 0 0 0 0 0 0 0 ENERGY: 410150 229.0199 733.7601 287.3250 42.4980 -22784.4324 1577.4522 5.4840 0.0000 4377.2390 -15531.6542 315.5091 -15513.7731 -15512.3640 314.1518 PRESSURE: 410200 0 0 0 0 0 0 0 0 0 GPRESSURE: 410200 0 0 0 0 0 0 0 0 0 PRESSAVG: 410200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410200 0 0 0 0 0 0 0 0 0 ENERGY: 410200 216.2389 709.7438 284.4486 44.4777 -22832.2319 1619.5913 8.6610 0.0000 4417.4846 -15531.5861 318.4100 -15513.3435 -15513.1888 316.6692 PRESSURE: 410250 0 0 0 0 0 0 0 0 0 GPRESSURE: 410250 0 0 0 0 0 0 0 0 0 PRESSAVG: 410250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410250 0 0 0 0 0 0 0 0 0 ENERGY: 410250 241.0330 750.9837 272.9229 42.1814 -22903.2072 1695.7645 7.6832 0.0000 4362.5434 -15530.0952 314.4499 -15511.3728 -15512.8559 317.0764 PRESSURE: 410300 0 0 0 0 0 0 0 0 0 GPRESSURE: 410300 0 0 0 0 0 0 0 0 0 PRESSAVG: 410300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410300 0 0 0 0 0 0 0 0 0 ENERGY: 410300 213.1771 715.3926 296.7908 36.5174 -22890.0242 1696.9265 3.2766 0.0000 4396.2786 -15531.6644 316.8815 -15513.4843 -15512.8172 317.2965 PRESSURE: 410350 0 0 0 0 0 0 0 0 0 GPRESSURE: 410350 0 0 0 0 0 0 0 0 0 PRESSAVG: 410350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410350 0 0 0 0 0 0 0 0 0 ENERGY: 410350 224.3465 721.7222 299.8776 43.1572 -22598.4621 1463.6701 3.0826 0.0000 4311.8847 -15530.7212 310.7984 -15512.6432 -15512.7360 312.3248 PRESSURE: 410400 0 0 0 0 0 0 0 0 0 GPRESSURE: 410400 0 0 0 0 0 0 0 0 0 PRESSAVG: 410400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410400 0 0 0 0 0 0 0 0 0 ENERGY: 410400 248.5330 729.0039 298.6842 44.1198 -22730.8725 1495.2815 5.2689 0.0000 4378.8322 -15531.1490 315.6240 -15512.9725 -15512.7671 312.9757 PRESSURE: 410450 0 0 0 0 0 0 0 0 0 GPRESSURE: 410450 0 0 0 0 0 0 0 0 0 PRESSAVG: 410450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410450 0 0 0 0 0 0 0 0 0 ENERGY: 410450 229.7946 710.6172 298.4365 47.4123 -22860.8512 1653.1256 6.7784 0.0000 4382.9917 -15531.6950 315.9238 -15513.4722 -15513.0318 317.4475 PRESSURE: 410500 0 0 0 0 0 0 0 0 0 GPRESSURE: 410500 0 0 0 0 0 0 0 0 0 PRESSAVG: 410500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410500 0 0 0 0 0 0 0 0 0 TIMING: 410500 CPU: 58312.5, 0.142948/step Wall: 58376.4, 0.143595/step, 3.56992 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 410500 240.4017 701.7107 305.2987 51.3590 -22696.1193 1566.0941 4.2711 0.0000 4295.6007 -15531.3833 309.6247 -15513.1749 -15512.6367 314.2027 PRESSURE: 410550 0 0 0 0 0 0 0 0 0 GPRESSURE: 410550 0 0 0 0 0 0 0 0 0 PRESSAVG: 410550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410550 0 0 0 0 0 0 0 0 0 ENERGY: 410550 232.7086 695.0534 312.3920 48.9531 -22900.3381 1662.9534 2.5117 0.0000 4414.4515 -15531.3143 318.1914 -15512.9189 -15512.8137 317.7631 PRESSURE: 410600 0 0 0 0 0 0 0 0 0 GPRESSURE: 410600 0 0 0 0 0 0 0 0 0 PRESSAVG: 410600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410600 0 0 0 0 0 0 0 0 0 ENERGY: 410600 217.9985 713.3747 289.6474 40.9140 -22756.4347 1567.1238 6.6371 0.0000 4390.2055 -15530.5338 316.4437 -15512.0352 -15512.6242 317.7604 PRESSURE: 410650 0 0 0 0 0 0 0 0 0 GPRESSURE: 410650 0 0 0 0 0 0 0 0 0 PRESSAVG: 410650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410650 0 0 0 0 0 0 0 0 0 ENERGY: 410650 210.4787 725.6544 288.0534 42.8726 -22722.8261 1567.5677 2.9091 0.0000 4354.8129 -15530.4773 313.8926 -15512.1846 -15512.2007 314.0584 PRESSURE: 410700 0 0 0 0 0 0 0 0 0 GPRESSURE: 410700 0 0 0 0 0 0 0 0 0 PRESSAVG: 410700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410700 0 0 0 0 0 0 0 0 0 ENERGY: 410700 229.3235 721.1291 295.3310 39.6421 -22917.5161 1689.3560 4.1343 0.0000 4407.6488 -15530.9513 317.7010 -15512.6340 -15512.9328 316.5589 PRESSURE: 410750 0 0 0 0 0 0 0 0 0 GPRESSURE: 410750 0 0 0 0 0 0 0 0 0 PRESSAVG: 410750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410750 0 0 0 0 0 0 0 0 0 ENERGY: 410750 230.9303 698.8117 291.6102 54.3340 -22754.7984 1564.0225 6.9191 0.0000 4376.3442 -15531.8264 315.4446 -15513.7980 -15513.2034 315.0544 PRESSURE: 410800 0 0 0 0 0 0 0 0 0 GPRESSURE: 410800 0 0 0 0 0 0 0 0 0 PRESSAVG: 410800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410800 0 0 0 0 0 0 0 0 0 ENERGY: 410800 235.4821 717.2368 285.7659 42.4442 -22889.1102 1640.3668 7.4097 0.0000 4428.0665 -15532.3382 319.1727 -15514.2809 -15513.1613 316.1202 PRESSURE: 410850 0 0 0 0 0 0 0 0 0 GPRESSURE: 410850 0 0 0 0 0 0 0 0 0 PRESSAVG: 410850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410850 0 0 0 0 0 0 0 0 0 ENERGY: 410850 226.2545 731.5802 310.5472 38.9961 -22756.6757 1562.1933 2.0296 0.0000 4354.8160 -15530.2588 313.8929 -15511.8486 -15512.4950 316.7276 PRESSURE: 410900 0 0 0 0 0 0 0 0 0 GPRESSURE: 410900 0 0 0 0 0 0 0 0 0 PRESSAVG: 410900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410900 0 0 0 0 0 0 0 0 0 ENERGY: 410900 254.9085 684.5437 293.6216 41.9645 -22817.0817 1614.9727 3.4537 0.0000 4392.6706 -15530.9463 316.6214 -15512.6145 -15513.0475 313.5959 PRESSURE: 410950 0 0 0 0 0 0 0 0 0 GPRESSURE: 410950 0 0 0 0 0 0 0 0 0 PRESSAVG: 410950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410950 0 0 0 0 0 0 0 0 0 ENERGY: 410950 206.9629 725.8589 298.8319 49.3266 -22854.5284 1628.8094 1.3200 0.0000 4412.0517 -15531.3670 318.0184 -15513.1327 -15513.1529 316.2698 PRESSURE: 411000 0 0 0 0 0 0 0 0 0 GPRESSURE: 411000 0 0 0 0 0 0 0 0 0 PRESSAVG: 411000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411000 0 0 0 0 0 0 0 0 0 TIMING: 411000 CPU: 58383.6, 0.142216/step Wall: 58447.5, 0.1422/step, 3.5155 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 411000 219.6285 684.1398 284.9840 33.8932 -22740.4777 1599.7278 3.5489 0.0000 4381.8165 -15532.7389 315.8391 -15514.9974 -15512.7351 314.0127 PRESSURE: 411050 0 0 0 0 0 0 0 0 0 GPRESSURE: 411050 0 0 0 0 0 0 0 0 0 PRESSAVG: 411050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411050 0 0 0 0 0 0 0 0 0 ENERGY: 411050 221.8995 704.1224 290.4466 41.7694 -22681.4875 1510.2168 3.7402 0.0000 4378.2304 -15531.0622 315.5806 -15513.0326 -15512.6360 314.0927 PRESSURE: 411100 0 0 0 0 0 0 0 0 0 GPRESSURE: 411100 0 0 0 0 0 0 0 0 0 PRESSAVG: 411100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411100 0 0 0 0 0 0 0 0 0 ENERGY: 411100 237.8709 681.0374 298.9320 36.5577 -22720.1915 1558.7758 4.3545 0.0000 4372.3788 -15530.2844 315.1588 -15511.9344 -15512.4806 313.5665 PRESSURE: 411150 0 0 0 0 0 0 0 0 0 GPRESSURE: 411150 0 0 0 0 0 0 0 0 0 PRESSAVG: 411150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411150 0 0 0 0 0 0 0 0 0 ENERGY: 411150 230.0248 738.2223 303.0632 37.9908 -22825.5028 1644.5032 5.6469 0.0000 4336.9454 -15529.1062 312.6048 -15510.5333 -15512.3712 315.5018 PRESSURE: 411200 0 0 0 0 0 0 0 0 0 GPRESSURE: 411200 0 0 0 0 0 0 0 0 0 PRESSAVG: 411200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411200 0 0 0 0 0 0 0 0 0 ENERGY: 411200 216.6449 715.5726 282.6022 49.5487 -22817.1285 1647.7009 4.3261 0.0000 4370.2489 -15530.4843 315.0053 -15512.0583 -15513.2804 314.1195 PRESSURE: 411250 0 0 0 0 0 0 0 0 0 GPRESSURE: 411250 0 0 0 0 0 0 0 0 0 PRESSAVG: 411250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411250 0 0 0 0 0 0 0 0 0 ENERGY: 411250 235.1063 682.6377 285.7735 42.3561 -22753.5154 1640.6899 8.1657 0.0000 4326.9439 -15531.8425 311.8839 -15514.1410 -15512.5309 314.0481 PRESSURE: 411300 0 0 0 0 0 0 0 0 0 GPRESSURE: 411300 0 0 0 0 0 0 0 0 0 PRESSAVG: 411300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411300 0 0 0 0 0 0 0 0 0 ENERGY: 411300 228.8060 648.0517 287.4099 42.8573 -22834.0266 1706.9346 5.2666 0.0000 4383.3079 -15531.3928 315.9466 -15513.4706 -15512.5412 315.2242 PRESSURE: 411350 0 0 0 0 0 0 0 0 0 GPRESSURE: 411350 0 0 0 0 0 0 0 0 0 PRESSAVG: 411350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411350 0 0 0 0 0 0 0 0 0 ENERGY: 411350 238.5741 704.4029 284.3047 52.1877 -22722.8120 1610.6216 6.0683 0.0000 4296.6799 -15529.9727 309.7025 -15511.5155 -15512.6069 314.0638 PRESSURE: 411400 0 0 0 0 0 0 0 0 0 GPRESSURE: 411400 0 0 0 0 0 0 0 0 0 PRESSAVG: 411400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411400 0 0 0 0 0 0 0 0 0 ENERGY: 411400 247.1756 707.7418 300.4351 45.1207 -22736.7729 1647.5670 1.5026 0.0000 4257.4468 -15529.7832 306.8746 -15511.1667 -15512.6522 310.8597 PRESSURE: 411450 0 0 0 0 0 0 0 0 0 GPRESSURE: 411450 0 0 0 0 0 0 0 0 0 PRESSAVG: 411450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411450 0 0 0 0 0 0 0 0 0 ENERGY: 411450 240.3034 671.3261 289.2686 44.9368 -22656.2155 1536.0677 5.1008 0.0000 4336.5553 -15532.6568 312.5766 -15515.1489 -15513.0430 311.9683 PRESSURE: 411500 0 0 0 0 0 0 0 0 0 GPRESSURE: 411500 0 0 0 0 0 0 0 0 0 PRESSAVG: 411500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411500 0 0 0 0 0 0 0 0 0 TIMING: 411500 CPU: 58454.2, 0.141311/step Wall: 58518.1, 0.14129/step, 3.47339 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 411500 223.0909 708.2590 295.6396 42.9960 -22733.4652 1589.3845 5.1894 0.0000 4338.7752 -15530.1304 312.7367 -15511.7995 -15512.9176 311.8894 PRESSURE: 411550 0 0 0 0 0 0 0 0 0 GPRESSURE: 411550 0 0 0 0 0 0 0 0 0 PRESSAVG: 411550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411550 0 0 0 0 0 0 0 0 0 ENERGY: 411550 246.5727 707.3147 289.2124 46.3528 -22766.8788 1577.8104 4.0737 0.0000 4365.0449 -15530.4972 314.6302 -15512.3378 -15512.6898 314.2265 PRESSURE: 411600 0 0 0 0 0 0 0 0 0 GPRESSURE: 411600 0 0 0 0 0 0 0 0 0 PRESSAVG: 411600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411600 0 0 0 0 0 0 0 0 0 ENERGY: 411600 232.0040 703.4104 287.1281 38.9257 -22753.8428 1541.0892 2.9418 0.0000 4416.1103 -15532.2332 318.3109 -15514.3860 -15512.8885 315.1452 PRESSURE: 411650 0 0 0 0 0 0 0 0 0 GPRESSURE: 411650 0 0 0 0 0 0 0 0 0 PRESSAVG: 411650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411650 0 0 0 0 0 0 0 0 0 ENERGY: 411650 216.5256 693.3490 290.7959 38.0389 -22795.9674 1607.5587 2.8399 0.0000 4415.8121 -15531.0473 318.2894 -15512.5562 -15513.0004 315.3708 PRESSURE: 411700 0 0 0 0 0 0 0 0 0 GPRESSURE: 411700 0 0 0 0 0 0 0 0 0 PRESSAVG: 411700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411700 0 0 0 0 0 0 0 0 0 ENERGY: 411700 240.1005 723.3163 292.4783 35.6577 -22646.0474 1473.8661 4.0273 0.0000 4346.5274 -15530.0738 313.2954 -15511.5770 -15512.3835 316.0877 PRESSURE: 411750 0 0 0 0 0 0 0 0 0 GPRESSURE: 411750 0 0 0 0 0 0 0 0 0 PRESSAVG: 411750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411750 0 0 0 0 0 0 0 0 0 ENERGY: 411750 245.8215 690.7266 303.6806 39.4317 -22673.5321 1555.6667 3.0788 0.0000 4304.6776 -15530.4485 310.2789 -15512.1411 -15512.8320 312.9210 PRESSURE: 411800 0 0 0 0 0 0 0 0 0 GPRESSURE: 411800 0 0 0 0 0 0 0 0 0 PRESSAVG: 411800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411800 0 0 0 0 0 0 0 0 0 ENERGY: 411800 218.8479 685.1758 290.7282 33.7850 -22698.7695 1611.8348 1.5929 0.0000 4324.2427 -15532.5622 311.6892 -15514.9008 -15512.6616 312.1331 PRESSURE: 411850 0 0 0 0 0 0 0 0 0 GPRESSURE: 411850 0 0 0 0 0 0 0 0 0 PRESSAVG: 411850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411850 0 0 0 0 0 0 0 0 0 ENERGY: 411850 229.3526 689.0220 283.1928 41.1285 -22821.6382 1615.0320 3.3641 0.0000 4428.1138 -15532.4324 319.1761 -15514.4533 -15513.0097 314.5562 PRESSURE: 411900 0 0 0 0 0 0 0 0 0 GPRESSURE: 411900 0 0 0 0 0 0 0 0 0 PRESSAVG: 411900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411900 0 0 0 0 0 0 0 0 0 ENERGY: 411900 242.1568 702.4586 283.4464 35.6528 -22672.6367 1523.7614 3.4750 0.0000 4350.8874 -15530.7983 313.6097 -15512.3188 -15512.9879 313.9540 PRESSURE: 411950 0 0 0 0 0 0 0 0 0 GPRESSURE: 411950 0 0 0 0 0 0 0 0 0 PRESSAVG: 411950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411950 0 0 0 0 0 0 0 0 0 ENERGY: 411950 225.6026 703.4009 287.3564 42.2117 -22865.9366 1660.2885 3.4437 0.0000 4410.4016 -15533.2312 317.8995 -15515.3731 -15513.2279 315.8907 PRESSURE: 412000 0 0 0 0 0 0 0 0 0 GPRESSURE: 412000 0 0 0 0 0 0 0 0 0 PRESSAVG: 412000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412000 0 0 0 0 0 0 0 0 0 TIMING: 412000 CPU: 58525.3, 0.142086/step Wall: 58589.1, 0.14208/step, 3.47307 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 412000 211.0909 729.1126 294.4794 49.2443 -22875.8168 1640.5403 5.8342 0.0000 4414.0826 -15531.4326 318.1648 -15513.0927 -15512.9274 316.0034 PRESSURE: 412050 0 0 0 0 0 0 0 0 0 GPRESSURE: 412050 0 0 0 0 0 0 0 0 0 PRESSAVG: 412050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412050 0 0 0 0 0 0 0 0 0 ENERGY: 412050 231.4912 749.4268 297.6244 39.8689 -22881.8708 1681.9629 3.2693 0.0000 4348.9306 -15529.2965 313.4687 -15510.3363 -15512.6174 314.5446 PRESSURE: 412100 0 0 0 0 0 0 0 0 0 GPRESSURE: 412100 0 0 0 0 0 0 0 0 0 PRESSAVG: 412100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412100 0 0 0 0 0 0 0 0 0 ENERGY: 412100 224.5452 703.4865 293.8965 40.0220 -22631.0973 1492.7943 3.1079 0.0000 4342.2278 -15531.0171 312.9855 -15512.6205 -15513.0363 315.7913 PRESSURE: 412150 0 0 0 0 0 0 0 0 0 GPRESSURE: 412150 0 0 0 0 0 0 0 0 0 PRESSAVG: 412150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412150 0 0 0 0 0 0 0 0 0 ENERGY: 412150 235.0164 703.0011 284.0675 46.3035 -22744.4295 1582.9423 3.9882 0.0000 4358.3162 -15530.7944 314.1452 -15512.3846 -15512.5294 314.0773 PRESSURE: 412200 0 0 0 0 0 0 0 0 0 GPRESSURE: 412200 0 0 0 0 0 0 0 0 0 PRESSAVG: 412200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412200 0 0 0 0 0 0 0 0 0 ENERGY: 412200 243.3132 715.5560 289.8079 51.2110 -22808.4137 1661.4437 2.6649 0.0000 4313.8333 -15530.5837 310.9389 -15512.1958 -15512.4753 314.2331 PRESSURE: 412250 0 0 0 0 0 0 0 0 0 GPRESSURE: 412250 0 0 0 0 0 0 0 0 0 PRESSAVG: 412250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412250 0 0 0 0 0 0 0 0 0 ENERGY: 412250 228.1045 705.1760 298.0086 36.6089 -22747.1365 1603.6257 3.3006 0.0000 4341.3203 -15530.9919 312.9201 -15512.9020 -15512.4942 316.1393 PRESSURE: 412300 0 0 0 0 0 0 0 0 0 GPRESSURE: 412300 0 0 0 0 0 0 0 0 0 PRESSAVG: 412300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412300 0 0 0 0 0 0 0 0 0 ENERGY: 412300 240.5225 738.7704 305.2244 45.4995 -22749.2156 1564.7370 5.9588 0.0000 4318.1342 -15530.3688 311.2489 -15511.9734 -15512.4618 312.6859 PRESSURE: 412350 0 0 0 0 0 0 0 0 0 GPRESSURE: 412350 0 0 0 0 0 0 0 0 0 PRESSAVG: 412350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412350 0 0 0 0 0 0 0 0 0 ENERGY: 412350 232.2052 718.0977 292.2382 46.0664 -22862.0662 1619.2460 4.0054 0.0000 4418.1939 -15532.0134 318.4611 -15513.7617 -15512.8572 316.0654 PRESSURE: 412400 0 0 0 0 0 0 0 0 0 GPRESSURE: 412400 0 0 0 0 0 0 0 0 0 PRESSAVG: 412400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412400 0 0 0 0 0 0 0 0 0 ENERGY: 412400 223.2944 754.7692 297.6684 41.5218 -22855.6115 1625.4373 10.8770 0.0000 4371.5702 -15530.4733 315.1005 -15511.7620 -15512.7406 317.2231 PRESSURE: 412450 0 0 0 0 0 0 0 0 0 GPRESSURE: 412450 0 0 0 0 0 0 0 0 0 PRESSAVG: 412450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412450 0 0 0 0 0 0 0 0 0 ENERGY: 412450 256.0691 710.8542 292.5307 39.9471 -22754.7899 1547.0660 6.2954 0.0000 4372.3452 -15529.6823 315.1564 -15510.8607 -15512.0285 316.2929 PRESSURE: 412500 0 0 0 0 0 0 0 0 0 GPRESSURE: 412500 0 0 0 0 0 0 0 0 0 PRESSAVG: 412500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412500 0 0 0 0 0 0 0 0 0 TIMING: 412500 CPU: 58596.3, 0.142102/step Wall: 58660.5, 0.142723/step, 3.46896 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 412500 234.8262 707.1288 292.0061 45.3107 -22968.7131 1762.5224 3.7457 0.0000 4392.1728 -15531.0005 316.5855 -15512.5061 -15512.8398 315.7877 PRESSURE: 412550 0 0 0 0 0 0 0 0 0 GPRESSURE: 412550 0 0 0 0 0 0 0 0 0 PRESSAVG: 412550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412550 0 0 0 0 0 0 0 0 0 ENERGY: 412550 225.1684 714.3766 302.9888 46.0090 -22796.6502 1625.1951 6.7874 0.0000 4346.7192 -15529.4058 313.3093 -15510.5455 -15512.2788 316.0177 PRESSURE: 412600 0 0 0 0 0 0 0 0 0 GPRESSURE: 412600 0 0 0 0 0 0 0 0 0 PRESSAVG: 412600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412600 0 0 0 0 0 0 0 0 0 ENERGY: 412600 240.1581 678.7999 300.7895 40.5047 -22672.6839 1539.5131 2.8431 0.0000 4338.6439 -15531.4315 312.7272 -15513.4586 -15512.2770 311.6778 PRESSURE: 412650 0 0 0 0 0 0 0 0 0 GPRESSURE: 412650 0 0 0 0 0 0 0 0 0 PRESSAVG: 412650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412650 0 0 0 0 0 0 0 0 0 ENERGY: 412650 235.1197 726.4309 297.9293 41.3674 -22801.7868 1738.8849 7.4466 0.0000 4224.9625 -15529.6456 304.5331 -15511.0224 -15512.3361 312.0214 PRESSURE: 412700 0 0 0 0 0 0 0 0 0 GPRESSURE: 412700 0 0 0 0 0 0 0 0 0 PRESSAVG: 412700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412700 0 0 0 0 0 0 0 0 0 ENERGY: 412700 253.2373 699.2187 293.1230 42.2247 -22678.5766 1527.3826 6.4328 0.0000 4325.9769 -15530.9807 311.8142 -15512.5461 -15512.8156 311.4017 PRESSURE: 412750 0 0 0 0 0 0 0 0 0 GPRESSURE: 412750 0 0 0 0 0 0 0 0 0 PRESSAVG: 412750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412750 0 0 0 0 0 0 0 0 0 ENERGY: 412750 233.8314 728.2649 281.7439 46.3856 -22785.9747 1576.2696 4.8155 0.0000 4383.8960 -15530.7678 315.9889 -15512.1737 -15512.9277 314.1741 PRESSURE: 412800 0 0 0 0 0 0 0 0 0 GPRESSURE: 412800 0 0 0 0 0 0 0 0 0 PRESSAVG: 412800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412800 0 0 0 0 0 0 0 0 0 ENERGY: 412800 218.0414 736.5863 284.8751 40.2921 -22815.4076 1609.4578 4.4072 0.0000 4390.9149 -15530.8327 316.4949 -15512.2530 -15512.6649 316.5149 PRESSURE: 412850 0 0 0 0 0 0 0 0 0 GPRESSURE: 412850 0 0 0 0 0 0 0 0 0 PRESSAVG: 412850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412850 0 0 0 0 0 0 0 0 0 ENERGY: 412850 221.8592 700.6861 288.6571 44.8834 -22829.1768 1595.7656 1.9460 0.0000 4443.5211 -15531.8581 320.2867 -15513.7652 -15512.4722 318.3595 PRESSURE: 412900 0 0 0 0 0 0 0 0 0 GPRESSURE: 412900 0 0 0 0 0 0 0 0 0 PRESSAVG: 412900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412900 0 0 0 0 0 0 0 0 0 ENERGY: 412900 240.1961 724.1244 290.2063 41.2366 -22916.4557 1660.9651 3.7881 0.0000 4424.9713 -15530.9678 318.9496 -15512.4426 -15512.5279 317.4995 PRESSURE: 412950 0 0 0 0 0 0 0 0 0 GPRESSURE: 412950 0 0 0 0 0 0 0 0 0 PRESSAVG: 412950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412950 0 0 0 0 0 0 0 0 0 ENERGY: 412950 214.3337 707.2375 279.6862 36.9206 -22759.0227 1536.8320 4.4804 0.0000 4447.6988 -15531.8335 320.5878 -15513.8205 -15512.5510 318.2393 PRESSURE: 413000 0 0 0 0 0 0 0 0 0 GPRESSURE: 413000 0 0 0 0 0 0 0 0 0 PRESSAVG: 413000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413000 0 0 0 0 0 0 0 0 0 TIMING: 413000 CPU: 58667.5, 0.142352/step Wall: 58731.7, 0.142332/step, 3.4397 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 413000 243.3174 715.1148 290.1514 42.6633 -22891.6776 1706.9542 4.2371 0.0000 4358.0975 -15531.1418 314.1294 -15512.6388 -15512.6437 315.6714 PRESSURE: 413050 0 0 0 0 0 0 0 0 0 GPRESSURE: 413050 0 0 0 0 0 0 0 0 0 PRESSAVG: 413050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413050 0 0 0 0 0 0 0 0 0 ENERGY: 413050 228.8246 706.6960 283.9300 39.3706 -22774.3567 1662.4214 6.7603 0.0000 4316.0650 -15530.2888 311.0997 -15511.7091 -15512.2929 316.1881 PRESSURE: 413100 0 0 0 0 0 0 0 0 0 GPRESSURE: 413100 0 0 0 0 0 0 0 0 0 PRESSAVG: 413100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413100 0 0 0 0 0 0 0 0 0 ENERGY: 413100 263.9117 707.7789 284.2994 37.4814 -22813.5630 1603.4699 10.5178 0.0000 4374.4584 -15531.6456 315.3087 -15513.7097 -15512.6275 313.7322 PRESSURE: 413150 0 0 0 0 0 0 0 0 0 GPRESSURE: 413150 0 0 0 0 0 0 0 0 0 PRESSAVG: 413150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413150 0 0 0 0 0 0 0 0 0 ENERGY: 413150 221.3600 711.6647 287.9810 46.4896 -22676.2231 1545.6049 1.2689 0.0000 4330.6184 -15531.2356 312.1487 -15513.1673 -15512.7802 313.3595 PRESSURE: 413200 0 0 0 0 0 0 0 0 0 GPRESSURE: 413200 0 0 0 0 0 0 0 0 0 PRESSAVG: 413200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413200 0 0 0 0 0 0 0 0 0 ENERGY: 413200 240.6666 723.8589 298.0912 59.0553 -22856.9827 1640.1149 2.4875 0.0000 4362.7906 -15529.9177 314.4677 -15511.5957 -15512.5371 313.8142 PRESSURE: 413250 0 0 0 0 0 0 0 0 0 GPRESSURE: 413250 0 0 0 0 0 0 0 0 0 PRESSAVG: 413250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413250 0 0 0 0 0 0 0 0 0 ENERGY: 413250 228.5493 711.3649 302.7224 47.7788 -22748.6570 1573.7717 1.7103 0.0000 4350.9464 -15531.8132 313.6140 -15513.8586 -15512.7722 315.0917 PRESSURE: 413300 0 0 0 0 0 0 0 0 0 GPRESSURE: 413300 0 0 0 0 0 0 0 0 0 PRESSAVG: 413300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413300 0 0 0 0 0 0 0 0 0 ENERGY: 413300 263.5176 719.5442 287.5919 36.0606 -22756.6766 1547.9441 5.4634 0.0000 4365.5842 -15530.9706 314.6690 -15512.6424 -15512.7115 316.5084 PRESSURE: 413350 0 0 0 0 0 0 0 0 0 GPRESSURE: 413350 0 0 0 0 0 0 0 0 0 PRESSAVG: 413350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413350 0 0 0 0 0 0 0 0 0 ENERGY: 413350 257.4165 702.1343 288.4785 44.6786 -22974.1316 1737.9423 3.3653 0.0000 4409.6244 -15530.4916 317.8434 -15512.0360 -15512.7883 318.9815 PRESSURE: 413400 0 0 0 0 0 0 0 0 0 GPRESSURE: 413400 0 0 0 0 0 0 0 0 0 PRESSAVG: 413400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413400 0 0 0 0 0 0 0 0 0 ENERGY: 413400 233.0266 706.0106 304.2328 40.7839 -22783.8819 1607.6509 7.5442 0.0000 4354.1456 -15530.4873 313.8446 -15512.2877 -15512.0084 316.0570 PRESSURE: 413450 0 0 0 0 0 0 0 0 0 GPRESSURE: 413450 0 0 0 0 0 0 0 0 0 PRESSAVG: 413450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413450 0 0 0 0 0 0 0 0 0 ENERGY: 413450 222.6025 737.3419 297.4333 54.9227 -22882.7496 1634.1441 2.8923 0.0000 4402.4274 -15530.9855 317.3247 -15513.1147 -15512.7251 314.8894 PRESSURE: 413500 0 0 0 0 0 0 0 0 0 GPRESSURE: 413500 0 0 0 0 0 0 0 0 0 PRESSAVG: 413500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413500 0 0 0 0 0 0 0 0 0 TIMING: 413500 CPU: 58738.8, 0.14267/step Wall: 58803, 0.142649/step, 3.42754 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 413500 238.8464 688.2355 289.5173 44.7269 -22790.8106 1601.4623 4.2649 0.0000 4392.3185 -15531.4389 316.5960 -15513.8008 -15512.5752 313.8694 PRESSURE: 413550 0 0 0 0 0 0 0 0 0 GPRESSURE: 413550 0 0 0 0 0 0 0 0 0 PRESSAVG: 413550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413550 0 0 0 0 0 0 0 0 0 ENERGY: 413550 227.0799 716.5795 294.1935 41.0439 -22781.7764 1544.0111 5.2306 0.0000 4423.3678 -15530.2701 318.8341 -15512.2925 -15512.5816 318.5704 PRESSURE: 413600 0 0 0 0 0 0 0 0 0 GPRESSURE: 413600 0 0 0 0 0 0 0 0 0 PRESSAVG: 413600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413600 0 0 0 0 0 0 0 0 0 ENERGY: 413600 236.3669 693.9164 280.4113 38.9206 -22843.9555 1654.5146 5.2662 0.0000 4404.4216 -15530.1380 317.4684 -15511.9461 -15512.5867 316.7392 PRESSURE: 413650 0 0 0 0 0 0 0 0 0 GPRESSURE: 413650 0 0 0 0 0 0 0 0 0 PRESSAVG: 413650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413650 0 0 0 0 0 0 0 0 0 ENERGY: 413650 248.9183 713.9983 287.1706 42.0466 -22709.3870 1527.1259 2.5463 0.0000 4358.2307 -15529.3503 314.1390 -15511.0573 -15512.0991 316.4310 PRESSURE: 413700 0 0 0 0 0 0 0 0 0 GPRESSURE: 413700 0 0 0 0 0 0 0 0 0 PRESSAVG: 413700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413700 0 0 0 0 0 0 0 0 0 ENERGY: 413700 237.8943 675.8688 288.2030 43.6385 -22548.8428 1445.6125 2.3091 0.0000 4325.3013 -15530.0152 311.7655 -15511.8845 -15512.4566 312.2075 PRESSURE: 413750 0 0 0 0 0 0 0 0 0 GPRESSURE: 413750 0 0 0 0 0 0 0 0 0 PRESSAVG: 413750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413750 0 0 0 0 0 0 0 0 0 ENERGY: 413750 242.0447 729.8241 300.7814 46.0357 -22806.0859 1653.0120 2.3026 0.0000 4302.8683 -15529.2171 310.1485 -15510.6563 -15512.5718 314.2556 PRESSURE: 413800 0 0 0 0 0 0 0 0 0 GPRESSURE: 413800 0 0 0 0 0 0 0 0 0 PRESSAVG: 413800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413800 0 0 0 0 0 0 0 0 0 ENERGY: 413800 226.2485 706.9958 287.0149 39.6494 -22739.7822 1531.2209 5.0877 0.0000 4412.8562 -15530.7087 318.0764 -15512.5191 -15512.7170 315.5207 PRESSURE: 413850 0 0 0 0 0 0 0 0 0 GPRESSURE: 413850 0 0 0 0 0 0 0 0 0 PRESSAVG: 413850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413850 0 0 0 0 0 0 0 0 0 ENERGY: 413850 233.0107 728.1344 279.7008 45.0672 -22831.7293 1589.7078 1.9065 0.0000 4423.0512 -15531.1507 318.8112 -15512.9219 -15512.9006 313.7934 PRESSURE: 413900 0 0 0 0 0 0 0 0 0 GPRESSURE: 413900 0 0 0 0 0 0 0 0 0 PRESSAVG: 413900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413900 0 0 0 0 0 0 0 0 0 ENERGY: 413900 229.0614 703.5439 282.3922 37.7376 -22784.5828 1542.4954 2.8090 0.0000 4454.9844 -15531.5589 321.1130 -15513.3090 -15512.9880 316.8783 PRESSURE: 413950 0 0 0 0 0 0 0 0 0 GPRESSURE: 413950 0 0 0 0 0 0 0 0 0 PRESSAVG: 413950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413950 0 0 0 0 0 0 0 0 0 ENERGY: 413950 225.7454 701.2869 288.4303 42.1775 -22758.7420 1622.0885 2.8292 0.0000 4344.1826 -15532.0016 313.1264 -15513.8628 -15512.3149 315.6194 PRESSURE: 414000 0 0 0 0 0 0 0 0 0 GPRESSURE: 414000 0 0 0 0 0 0 0 0 0 PRESSAVG: 414000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414000 0 0 0 0 0 0 0 0 0 TIMING: 414000 CPU: 58810.1, 0.142476/step Wall: 58874.2, 0.142456/step, 3.40311 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 414000 242.4798 711.5953 296.0171 41.9093 -22699.9383 1504.3282 7.2698 0.0000 4364.9803 -15531.3586 314.6255 -15512.9307 -15512.7401 312.2699 PRESSURE: 414050 0 0 0 0 0 0 0 0 0 GPRESSURE: 414050 0 0 0 0 0 0 0 0 0 PRESSAVG: 414050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414050 0 0 0 0 0 0 0 0 0 ENERGY: 414050 211.2643 719.8632 312.9321 50.0083 -22712.8702 1555.7195 3.9856 0.0000 4328.5449 -15530.5523 311.9993 -15511.8419 -15512.4419 313.3079 PRESSURE: 414100 0 0 0 0 0 0 0 0 0 GPRESSURE: 414100 0 0 0 0 0 0 0 0 0 PRESSAVG: 414100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414100 0 0 0 0 0 0 0 0 0 ENERGY: 414100 226.0425 720.8364 296.9497 48.3302 -23020.6422 1693.3730 2.0101 0.0000 4502.1771 -15530.9231 324.5146 -15512.5389 -15512.3054 317.1585 PRESSURE: 414150 0 0 0 0 0 0 0 0 0 GPRESSURE: 414150 0 0 0 0 0 0 0 0 0 PRESSAVG: 414150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414150 0 0 0 0 0 0 0 0 0 ENERGY: 414150 232.1444 731.7241 285.2426 42.3726 -22834.3781 1566.1823 7.4478 0.0000 4436.3563 -15532.9080 319.7703 -15515.0165 -15512.8063 319.4714 PRESSURE: 414200 0 0 0 0 0 0 0 0 0 GPRESSURE: 414200 0 0 0 0 0 0 0 0 0 PRESSAVG: 414200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414200 0 0 0 0 0 0 0 0 0 ENERGY: 414200 234.6898 718.4102 298.7462 37.5882 -22654.9950 1504.2171 5.1940 0.0000 4326.4439 -15529.7056 311.8478 -15511.2361 -15511.7829 316.6321 PRESSURE: 414250 0 0 0 0 0 0 0 0 0 GPRESSURE: 414250 0 0 0 0 0 0 0 0 0 PRESSAVG: 414250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414250 0 0 0 0 0 0 0 0 0 ENERGY: 414250 229.3072 725.7869 290.7173 33.0713 -22763.6652 1617.9532 2.7698 0.0000 4332.2768 -15531.7827 312.2683 -15513.5354 -15512.8701 312.7135 PRESSURE: 414300 0 0 0 0 0 0 0 0 0 GPRESSURE: 414300 0 0 0 0 0 0 0 0 0 PRESSAVG: 414300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414300 0 0 0 0 0 0 0 0 0 ENERGY: 414300 208.6104 730.5451 299.1969 39.8797 -22809.9401 1646.7357 3.2420 0.0000 4351.1472 -15530.5832 313.6284 -15511.9684 -15512.4910 315.0101 PRESSURE: 414350 0 0 0 0 0 0 0 0 0 GPRESSURE: 414350 0 0 0 0 0 0 0 0 0 PRESSAVG: 414350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414350 0 0 0 0 0 0 0 0 0 ENERGY: 414350 215.9462 738.5785 289.1233 40.9937 -22781.9889 1585.4047 2.1330 0.0000 4379.6679 -15530.1416 315.6842 -15511.4959 -15512.5672 314.7850 PRESSURE: 414400 0 0 0 0 0 0 0 0 0 GPRESSURE: 414400 0 0 0 0 0 0 0 0 0 PRESSAVG: 414400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414400 0 0 0 0 0 0 0 0 0 ENERGY: 414400 246.6862 712.2250 293.6666 39.2447 -22731.7413 1590.4799 3.1039 0.0000 4315.8002 -15530.5347 311.0806 -15512.1163 -15512.5136 315.0252 PRESSURE: 414450 0 0 0 0 0 0 0 0 0 GPRESSURE: 414450 0 0 0 0 0 0 0 0 0 PRESSAVG: 414450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414450 0 0 0 0 0 0 0 0 0 ENERGY: 414450 225.4279 718.2500 289.8889 38.2717 -22701.5075 1577.0006 4.5752 0.0000 4318.1899 -15529.9033 311.2529 -15511.3662 -15512.1474 312.7948 PRESSURE: 414500 0 0 0 0 0 0 0 0 0 GPRESSURE: 414500 0 0 0 0 0 0 0 0 0 PRESSAVG: 414500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414500 0 0 0 0 0 0 0 0 0 TIMING: 414500 CPU: 58881.4, 0.142618/step Wall: 58945.8, 0.143258/step, 3.40237 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 414500 211.0514 719.8784 290.6602 47.2502 -22782.5167 1562.0375 6.8971 0.0000 4414.3266 -15530.4152 318.1824 -15511.7483 -15512.7657 314.1843 PRESSURE: 414550 0 0 0 0 0 0 0 0 0 GPRESSURE: 414550 0 0 0 0 0 0 0 0 0 PRESSAVG: 414550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414550 0 0 0 0 0 0 0 0 0 ENERGY: 414550 238.2349 697.4639 278.1235 39.2118 -22836.3995 1622.5480 2.6778 0.0000 4425.7074 -15532.4322 319.0027 -15514.5969 -15512.5729 319.4791 PRESSURE: 414600 0 0 0 0 0 0 0 0 0 GPRESSURE: 414600 0 0 0 0 0 0 0 0 0 PRESSAVG: 414600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414600 0 0 0 0 0 0 0 0 0 ENERGY: 414600 241.9451 711.4701 280.5847 55.7350 -22722.6044 1570.2346 2.2832 0.0000 4330.1392 -15530.2126 312.1142 -15511.8840 -15512.3253 313.5213 PRESSURE: 414650 0 0 0 0 0 0 0 0 0 GPRESSURE: 414650 0 0 0 0 0 0 0 0 0 PRESSAVG: 414650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414650 0 0 0 0 0 0 0 0 0 ENERGY: 414650 238.0219 709.9150 291.7142 37.8208 -22926.1084 1670.5590 0.7244 0.0000 4444.9152 -15532.4379 320.3872 -15514.6325 -15513.1557 315.7852 PRESSURE: 414700 0 0 0 0 0 0 0 0 0 GPRESSURE: 414700 0 0 0 0 0 0 0 0 0 PRESSAVG: 414700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414700 0 0 0 0 0 0 0 0 0 ENERGY: 414700 227.5203 721.9340 293.4372 42.3536 -22689.5111 1516.2939 3.8105 0.0000 4354.3329 -15529.8286 313.8581 -15511.2389 -15512.5430 315.5265 PRESSURE: 414750 0 0 0 0 0 0 0 0 0 GPRESSURE: 414750 0 0 0 0 0 0 0 0 0 PRESSAVG: 414750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414750 0 0 0 0 0 0 0 0 0 ENERGY: 414750 248.2163 706.9980 295.1652 39.4101 -22767.4846 1544.5348 3.7122 0.0000 4400.0387 -15529.4094 317.1525 -15510.6599 -15512.4916 316.5812 PRESSURE: 414800 0 0 0 0 0 0 0 0 0 GPRESSURE: 414800 0 0 0 0 0 0 0 0 0 PRESSAVG: 414800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414800 0 0 0 0 0 0 0 0 0 ENERGY: 414800 235.1217 699.3126 291.1322 35.6700 -22703.1072 1572.9260 3.5293 0.0000 4333.5747 -15531.8408 312.3618 -15513.9028 -15512.4299 313.8878 PRESSURE: 414850 0 0 0 0 0 0 0 0 0 GPRESSURE: 414850 0 0 0 0 0 0 0 0 0 PRESSAVG: 414850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414850 0 0 0 0 0 0 0 0 0 ENERGY: 414850 219.6485 687.3187 287.1203 33.4664 -22661.0137 1533.6179 5.3660 0.0000 4362.0271 -15532.4488 314.4126 -15514.6798 -15512.7415 314.2534 PRESSURE: 414900 0 0 0 0 0 0 0 0 0 GPRESSURE: 414900 0 0 0 0 0 0 0 0 0 PRESSAVG: 414900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414900 0 0 0 0 0 0 0 0 0 ENERGY: 414900 226.8656 692.1945 297.0778 39.4683 -22741.4632 1558.8332 3.8541 0.0000 4391.0960 -15532.0737 316.5079 -15514.2691 -15512.6976 313.3850 PRESSURE: 414950 0 0 0 0 0 0 0 0 0 GPRESSURE: 414950 0 0 0 0 0 0 0 0 0 PRESSAVG: 414950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414950 0 0 0 0 0 0 0 0 0 ENERGY: 414950 220.9148 694.0119 274.8631 34.4141 -22682.0627 1565.5711 3.2554 0.0000 4357.0394 -15531.9927 314.0531 -15514.2745 -15512.6568 314.9452 PRESSURE: 415000 0 0 0 0 0 0 0 0 0 GPRESSURE: 415000 0 0 0 0 0 0 0 0 0 PRESSAVG: 415000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415000 0 0 0 0 0 0 0 0 0 TIMING: 415000 CPU: 58952.7, 0.142704/step Wall: 59017.2, 0.142688/step, 3.36902 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 415000 261.0170 732.6626 289.0583 39.7602 -22887.8504 1657.7066 1.6101 0.0000 4375.3813 -15530.6544 315.3752 -15512.1921 -15513.4415 312.9006 PRESSURE: 415050 0 0 0 0 0 0 0 0 0 GPRESSURE: 415050 0 0 0 0 0 0 0 0 0 PRESSAVG: 415050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415050 0 0 0 0 0 0 0 0 0 ENERGY: 415050 249.3390 706.6014 297.4144 42.9646 -22776.8174 1614.9217 2.6101 0.0000 4332.4815 -15530.4847 312.2830 -15512.0267 -15513.2166 313.8617 PRESSURE: 415100 0 0 0 0 0 0 0 0 0 GPRESSURE: 415100 0 0 0 0 0 0 0 0 0 PRESSAVG: 415100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415100 0 0 0 0 0 0 0 0 0 ENERGY: 415100 259.7563 712.3647 284.8454 45.9383 -22692.9753 1518.1596 4.4117 0.0000 4335.1910 -15532.3082 312.4783 -15514.6685 -15512.7557 314.2499 PRESSURE: 415150 0 0 0 0 0 0 0 0 0 GPRESSURE: 415150 0 0 0 0 0 0 0 0 0 PRESSAVG: 415150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415150 0 0 0 0 0 0 0 0 0 ENERGY: 415150 224.4116 711.4836 286.5685 60.5816 -22735.3199 1530.9224 7.2980 0.0000 4382.7162 -15531.3380 315.9039 -15513.4200 -15512.8834 313.8491 PRESSURE: 415200 0 0 0 0 0 0 0 0 0 GPRESSURE: 415200 0 0 0 0 0 0 0 0 0 PRESSAVG: 415200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415200 0 0 0 0 0 0 0 0 0 ENERGY: 415200 233.7208 698.7766 291.0798 39.1243 -22853.8197 1664.9656 4.1538 0.0000 4391.2718 -15530.7270 316.5206 -15512.4632 -15512.6320 315.9249 PRESSURE: 415250 0 0 0 0 0 0 0 0 0 GPRESSURE: 415250 0 0 0 0 0 0 0 0 0 PRESSAVG: 415250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415250 0 0 0 0 0 0 0 0 0 ENERGY: 415250 230.2935 686.0985 287.4438 37.3805 -22801.2200 1664.5106 2.2159 0.0000 4361.7755 -15531.5016 314.3945 -15513.2317 -15513.0976 311.6682 PRESSURE: 415300 0 0 0 0 0 0 0 0 0 GPRESSURE: 415300 0 0 0 0 0 0 0 0 0 PRESSAVG: 415300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415300 0 0 0 0 0 0 0 0 0 ENERGY: 415300 235.2100 699.0885 288.7612 49.7934 -22817.6057 1618.6117 1.7578 0.0000 4391.7696 -15532.6135 316.5565 -15514.4464 -15513.1278 315.2051 PRESSURE: 415350 0 0 0 0 0 0 0 0 0 GPRESSURE: 415350 0 0 0 0 0 0 0 0 0 PRESSAVG: 415350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415350 0 0 0 0 0 0 0 0 0 ENERGY: 415350 267.5435 734.3320 288.2151 49.6743 -22768.1208 1590.3121 11.3660 0.0000 4297.7119 -15528.9659 309.7768 -15509.6584 -15512.3886 314.6649 PRESSURE: 415400 0 0 0 0 0 0 0 0 0 GPRESSURE: 415400 0 0 0 0 0 0 0 0 0 PRESSAVG: 415400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415400 0 0 0 0 0 0 0 0 0 ENERGY: 415400 235.2714 714.7250 303.5609 44.1718 -22700.8292 1508.8076 4.3839 0.0000 4357.2973 -15532.6114 314.0717 -15514.6642 -15512.7653 312.3423 PRESSURE: 415450 0 0 0 0 0 0 0 0 0 GPRESSURE: 415450 0 0 0 0 0 0 0 0 0 PRESSAVG: 415450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415450 0 0 0 0 0 0 0 0 0 ENERGY: 415450 245.7872 720.6090 283.0228 44.8459 -22790.4441 1580.9964 2.2447 0.0000 4381.7328 -15531.2054 315.8330 -15513.0468 -15512.3655 314.6234 PRESSURE: 415500 0 0 0 0 0 0 0 0 0 GPRESSURE: 415500 0 0 0 0 0 0 0 0 0 PRESSAVG: 415500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415500 0 0 0 0 0 0 0 0 0 TIMING: 415500 CPU: 59023.7, 0.141852/step Wall: 59088.1, 0.141832/step, 3.32911 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 415500 246.8395 718.5233 281.4851 48.8166 -22783.5481 1611.4829 8.3640 0.0000 4337.3161 -15530.7207 312.6315 -15512.4056 -15512.8315 313.4231 PRESSURE: 415550 0 0 0 0 0 0 0 0 0 GPRESSURE: 415550 0 0 0 0 0 0 0 0 0 PRESSAVG: 415550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415550 0 0 0 0 0 0 0 0 0 ENERGY: 415550 230.3354 713.5506 287.5208 41.9021 -22771.8714 1666.9369 5.1521 0.0000 4295.4859 -15530.9876 309.6164 -15512.7489 -15512.8198 311.5463 PRESSURE: 415600 0 0 0 0 0 0 0 0 0 GPRESSURE: 415600 0 0 0 0 0 0 0 0 0 PRESSAVG: 415600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415600 0 0 0 0 0 0 0 0 0 ENERGY: 415600 239.5739 696.9756 290.0093 45.0723 -22666.1560 1524.9564 5.1434 0.0000 4333.1801 -15531.2450 312.3334 -15513.0759 -15512.8024 310.8195 PRESSURE: 415650 0 0 0 0 0 0 0 0 0 GPRESSURE: 415650 0 0 0 0 0 0 0 0 0 PRESSAVG: 415650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415650 0 0 0 0 0 0 0 0 0 ENERGY: 415650 256.9071 720.8167 306.5177 51.4988 -22797.5884 1624.0878 2.0965 0.0000 4306.0336 -15529.6300 310.3767 -15510.8210 -15512.5556 313.8021 PRESSURE: 415700 0 0 0 0 0 0 0 0 0 GPRESSURE: 415700 0 0 0 0 0 0 0 0 0 PRESSAVG: 415700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415700 0 0 0 0 0 0 0 0 0 ENERGY: 415700 251.6303 698.6693 307.9019 46.3342 -22948.6656 1731.5195 4.3682 0.0000 4378.0709 -15530.1714 315.5691 -15511.5061 -15512.5394 317.0671 PRESSURE: 415750 0 0 0 0 0 0 0 0 0 GPRESSURE: 415750 0 0 0 0 0 0 0 0 0 PRESSAVG: 415750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415750 0 0 0 0 0 0 0 0 0 ENERGY: 415750 257.3205 698.0501 291.0614 38.6099 -22731.6252 1599.1572 5.5418 0.0000 4312.0941 -15529.7901 310.8135 -15511.0835 -15512.7261 313.6667 PRESSURE: 415800 0 0 0 0 0 0 0 0 0 GPRESSURE: 415800 0 0 0 0 0 0 0 0 0 PRESSAVG: 415800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415800 0 0 0 0 0 0 0 0 0 ENERGY: 415800 237.2353 695.9900 299.0619 41.4214 -22801.2366 1640.2541 3.9515 0.0000 4351.4751 -15531.8472 313.6521 -15513.5696 -15513.1925 314.4154 PRESSURE: 415850 0 0 0 0 0 0 0 0 0 GPRESSURE: 415850 0 0 0 0 0 0 0 0 0 PRESSAVG: 415850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415850 0 0 0 0 0 0 0 0 0 ENERGY: 415850 256.7855 707.7688 308.7019 41.9679 -22918.1002 1704.7851 3.6367 0.0000 4363.4944 -15530.9599 314.5184 -15512.6334 -15512.7703 314.6207 PRESSURE: 415900 0 0 0 0 0 0 0 0 0 GPRESSURE: 415900 0 0 0 0 0 0 0 0 0 PRESSAVG: 415900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415900 0 0 0 0 0 0 0 0 0 ENERGY: 415900 241.2426 693.0158 295.8577 43.5995 -22757.0003 1585.5444 3.3095 0.0000 4363.7822 -15530.6486 314.5392 -15512.5135 -15512.4855 315.0601 PRESSURE: 415950 0 0 0 0 0 0 0 0 0 GPRESSURE: 415950 0 0 0 0 0 0 0 0 0 PRESSAVG: 415950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415950 0 0 0 0 0 0 0 0 0 ENERGY: 415950 239.6474 724.2861 300.7710 36.4707 -22676.5174 1560.3443 2.4046 0.0000 4283.1810 -15529.4122 308.7295 -15511.0108 -15512.6800 312.8390 PRESSURE: 416000 0 0 0 0 0 0 0 0 0 GPRESSURE: 416000 0 0 0 0 0 0 0 0 0 PRESSAVG: 416000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416000 0 0 0 0 0 0 0 0 0 TIMING: 416000 CPU: 59094.5, 0.14173/step Wall: 59159, 0.141709/step, 3.30654 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 416000 259.1399 734.8645 277.3248 39.7281 -22782.2330 1589.5394 3.0393 0.0000 4348.2080 -15530.3888 313.4166 -15512.1875 -15512.4830 314.5938 PRESSURE: 416050 0 0 0 0 0 0 0 0 0 GPRESSURE: 416050 0 0 0 0 0 0 0 0 0 PRESSAVG: 416050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416050 0 0 0 0 0 0 0 0 0 ENERGY: 416050 244.6877 762.3185 280.2442 39.1142 -22764.9892 1524.5410 5.7071 0.0000 4378.4894 -15529.8871 315.5992 -15511.1893 -15512.9186 313.8564 PRESSURE: 416100 0 0 0 0 0 0 0 0 0 GPRESSURE: 416100 0 0 0 0 0 0 0 0 0 PRESSAVG: 416100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416100 0 0 0 0 0 0 0 0 0 ENERGY: 416100 242.1737 698.9109 288.8549 40.5904 -22756.5945 1559.8154 6.6810 0.0000 4387.8031 -15531.7652 316.2706 -15513.4893 -15513.5192 313.3603 PRESSURE: 416150 0 0 0 0 0 0 0 0 0 GPRESSURE: 416150 0 0 0 0 0 0 0 0 0 PRESSAVG: 416150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416150 0 0 0 0 0 0 0 0 0 ENERGY: 416150 244.0244 712.3064 304.9416 45.5632 -22829.9930 1637.7367 3.4137 0.0000 4349.8489 -15532.1581 313.5348 -15513.9444 -15512.7718 311.8711 PRESSURE: 416200 0 0 0 0 0 0 0 0 0 GPRESSURE: 416200 0 0 0 0 0 0 0 0 0 PRESSAVG: 416200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416200 0 0 0 0 0 0 0 0 0 ENERGY: 416200 236.1500 717.5258 280.3327 45.1110 -22780.2259 1576.2031 8.2736 0.0000 4384.8393 -15531.7905 316.0569 -15513.3359 -15512.8414 313.8936 PRESSURE: 416250 0 0 0 0 0 0 0 0 0 GPRESSURE: 416250 0 0 0 0 0 0 0 0 0 PRESSAVG: 416250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416250 0 0 0 0 0 0 0 0 0 ENERGY: 416250 254.7110 721.0885 287.3747 39.0945 -22824.3528 1586.4542 10.1859 0.0000 4393.2990 -15532.1449 316.6667 -15514.0238 -15512.6376 315.0811 PRESSURE: 416300 0 0 0 0 0 0 0 0 0 GPRESSURE: 416300 0 0 0 0 0 0 0 0 0 PRESSAVG: 416300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416300 0 0 0 0 0 0 0 0 0 ENERGY: 416300 239.8099 693.8802 288.9550 41.3220 -22845.0215 1664.0488 2.7132 0.0000 4382.4712 -15531.8212 315.8862 -15513.6372 -15512.6603 315.9743 PRESSURE: 416350 0 0 0 0 0 0 0 0 0 GPRESSURE: 416350 0 0 0 0 0 0 0 0 0 PRESSAVG: 416350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416350 0 0 0 0 0 0 0 0 0 ENERGY: 416350 250.9474 674.6695 304.7050 41.5346 -22856.5005 1614.5378 3.8337 0.0000 4433.6038 -15532.6687 319.5719 -15514.4446 -15512.9788 315.7991 PRESSURE: 416400 0 0 0 0 0 0 0 0 0 GPRESSURE: 416400 0 0 0 0 0 0 0 0 0 PRESSAVG: 416400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416400 0 0 0 0 0 0 0 0 0 ENERGY: 416400 251.9436 723.7602 301.5759 40.0673 -22955.2745 1660.6176 2.7705 0.0000 4443.3610 -15531.1784 320.2752 -15512.3421 -15513.0307 316.2906 PRESSURE: 416450 0 0 0 0 0 0 0 0 0 GPRESSURE: 416450 0 0 0 0 0 0 0 0 0 PRESSAVG: 416450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416450 0 0 0 0 0 0 0 0 0 ENERGY: 416450 253.1700 700.5347 310.0006 35.8978 -22797.9623 1553.4923 3.0939 0.0000 4410.2042 -15531.5688 317.8852 -15513.0742 -15512.4069 319.6325 PRESSURE: 416500 0 0 0 0 0 0 0 0 0 GPRESSURE: 416500 0 0 0 0 0 0 0 0 0 PRESSAVG: 416500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416500 0 0 0 0 0 0 0 0 0 TIMING: 416500 CPU: 59165.8, 0.142438/step Wall: 59230.5, 0.143064/step, 3.31828 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 416500 250.7962 695.2097 306.2909 42.3832 -22801.4312 1613.1384 8.2416 0.0000 4354.5206 -15530.8506 313.8716 -15512.1544 -15512.3912 316.2515 PRESSURE: 416550 0 0 0 0 0 0 0 0 0 GPRESSURE: 416550 0 0 0 0 0 0 0 0 0 PRESSAVG: 416550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416550 0 0 0 0 0 0 0 0 0 ENERGY: 416550 238.6821 719.1840 301.0326 42.4501 -22734.7776 1576.2836 4.9388 0.0000 4321.1744 -15531.0321 311.4680 -15512.3689 -15512.3522 314.7045 PRESSURE: 416600 0 0 0 0 0 0 0 0 0 GPRESSURE: 416600 0 0 0 0 0 0 0 0 0 PRESSAVG: 416600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416600 0 0 0 0 0 0 0 0 0 ENERGY: 416600 251.1440 773.7795 313.5341 41.6138 -22855.9473 1601.7701 4.3952 0.0000 4339.2190 -15530.4916 312.7687 -15511.4632 -15512.6404 313.4922 PRESSURE: 416650 0 0 0 0 0 0 0 0 0 GPRESSURE: 416650 0 0 0 0 0 0 0 0 0 PRESSAVG: 416650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416650 0 0 0 0 0 0 0 0 0 ENERGY: 416650 249.5036 732.8388 310.0577 47.1953 -22929.6077 1692.4292 3.2936 0.0000 4363.6564 -15530.6332 314.5301 -15511.3578 -15512.8569 314.1047 PRESSURE: 416700 0 0 0 0 0 0 0 0 0 GPRESSURE: 416700 0 0 0 0 0 0 0 0 0 PRESSAVG: 416700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416700 0 0 0 0 0 0 0 0 0 ENERGY: 416700 262.1765 704.4942 314.9011 45.0366 -22821.1514 1541.7416 4.9258 0.0000 4416.6380 -15531.2376 318.3490 -15512.5652 -15512.1754 316.3475 PRESSURE: 416750 0 0 0 0 0 0 0 0 0 GPRESSURE: 416750 0 0 0 0 0 0 0 0 0 PRESSAVG: 416750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416750 0 0 0 0 0 0 0 0 0 ENERGY: 416750 243.5544 717.7370 314.3987 48.3682 -22840.9410 1584.2350 4.0094 0.0000 4396.5772 -15532.0611 316.9030 -15513.8801 -15512.3194 315.2607 PRESSURE: 416800 0 0 0 0 0 0 0 0 0 GPRESSURE: 416800 0 0 0 0 0 0 0 0 0 PRESSAVG: 416800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416800 0 0 0 0 0 0 0 0 0 ENERGY: 416800 262.1160 706.0390 304.9147 44.7679 -22832.7537 1632.0048 6.1789 0.0000 4346.5914 -15530.1410 313.3000 -15511.2414 -15512.5728 316.2454 PRESSURE: 416850 0 0 0 0 0 0 0 0 0 GPRESSURE: 416850 0 0 0 0 0 0 0 0 0 PRESSAVG: 416850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416850 0 0 0 0 0 0 0 0 0 ENERGY: 416850 237.4339 722.0841 290.4735 41.4373 -22778.7342 1560.1077 3.6521 0.0000 4392.1066 -15531.4390 316.5808 -15513.1892 -15512.6067 317.0851 PRESSURE: 416900 0 0 0 0 0 0 0 0 0 GPRESSURE: 416900 0 0 0 0 0 0 0 0 0 PRESSAVG: 416900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416900 0 0 0 0 0 0 0 0 0 ENERGY: 416900 255.5066 712.5599 291.8204 44.1846 -22963.0002 1698.6740 3.5726 0.0000 4425.2204 -15531.4618 318.9676 -15513.0162 -15513.0304 315.2404 PRESSURE: 416950 0 0 0 0 0 0 0 0 0 GPRESSURE: 416950 0 0 0 0 0 0 0 0 0 PRESSAVG: 416950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416950 0 0 0 0 0 0 0 0 0 ENERGY: 416950 231.6768 691.4743 292.7437 42.8176 -22902.4741 1711.6971 3.7152 0.0000 4397.2375 -15531.1118 316.9506 -15512.4861 -15512.7410 316.1578 PRESSURE: 417000 0 0 0 0 0 0 0 0 0 GPRESSURE: 417000 0 0 0 0 0 0 0 0 0 PRESSAVG: 417000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417000 0 0 0 0 0 0 0 0 0 TIMING: 417000 CPU: 59236.8, 0.142038/step Wall: 59301.5, 0.142026/step, 3.27449 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 417000 233.7640 719.9280 307.7652 48.1922 -22729.9548 1555.3358 1.8805 0.0000 4332.0981 -15530.9909 312.2554 -15512.7172 -15512.3407 314.7053 PRESSURE: 417050 0 0 0 0 0 0 0 0 0 GPRESSURE: 417050 0 0 0 0 0 0 0 0 0 PRESSAVG: 417050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417050 0 0 0 0 0 0 0 0 0 ENERGY: 417050 254.4144 725.7980 304.0279 41.4331 -22703.3532 1563.9762 3.6977 0.0000 4279.5219 -15530.4840 308.4657 -15512.1510 -15512.5328 312.4776 PRESSURE: 417100 0 0 0 0 0 0 0 0 0 GPRESSURE: 417100 0 0 0 0 0 0 0 0 0 PRESSAVG: 417100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417100 0 0 0 0 0 0 0 0 0 ENERGY: 417100 248.7625 700.6942 308.0623 42.6430 -22944.1571 1666.5940 5.7038 0.0000 4440.1492 -15531.5482 320.0436 -15513.1772 -15513.0811 314.7061 PRESSURE: 417150 0 0 0 0 0 0 0 0 0 GPRESSURE: 417150 0 0 0 0 0 0 0 0 0 PRESSAVG: 417150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417150 0 0 0 0 0 0 0 0 0 ENERGY: 417150 247.2590 702.1278 292.4621 35.1834 -22638.1965 1450.5832 4.1830 0.0000 4374.9062 -15531.4919 315.3410 -15513.1936 -15512.8940 314.7915 PRESSURE: 417200 0 0 0 0 0 0 0 0 0 GPRESSURE: 417200 0 0 0 0 0 0 0 0 0 PRESSAVG: 417200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417200 0 0 0 0 0 0 0 0 0 ENERGY: 417200 250.4382 716.7120 288.4089 54.4778 -22789.1369 1610.4310 2.3206 0.0000 4336.0839 -15530.2645 312.5427 -15511.2883 -15513.1005 312.9471 PRESSURE: 417250 0 0 0 0 0 0 0 0 0 GPRESSURE: 417250 0 0 0 0 0 0 0 0 0 PRESSAVG: 417250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417250 0 0 0 0 0 0 0 0 0 ENERGY: 417250 221.4118 741.5558 299.7067 44.0827 -22816.4186 1566.4916 4.5841 0.0000 4407.6050 -15530.9810 317.6979 -15512.4449 -15512.2639 315.0475 PRESSURE: 417300 0 0 0 0 0 0 0 0 0 GPRESSURE: 417300 0 0 0 0 0 0 0 0 0 PRESSAVG: 417300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417300 0 0 0 0 0 0 0 0 0 ENERGY: 417300 221.8833 765.2174 286.4495 32.7096 -22797.2111 1648.4326 5.6557 0.0000 4306.3300 -15530.5331 310.3980 -15512.2346 -15511.8876 314.9221 PRESSURE: 417350 0 0 0 0 0 0 0 0 0 GPRESSURE: 417350 0 0 0 0 0 0 0 0 0 PRESSAVG: 417350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417350 0 0 0 0 0 0 0 0 0 ENERGY: 417350 242.7070 683.1328 299.7387 36.6998 -22669.0782 1545.1726 7.7442 0.0000 4323.0152 -15530.8681 311.6007 -15512.4168 -15512.7880 312.9666 PRESSURE: 417400 0 0 0 0 0 0 0 0 0 GPRESSURE: 417400 0 0 0 0 0 0 0 0 0 PRESSAVG: 417400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417400 0 0 0 0 0 0 0 0 0 ENERGY: 417400 252.8893 699.0897 303.0627 32.6755 -22774.5748 1592.9508 3.5450 0.0000 4358.6139 -15531.7479 314.1666 -15513.6447 -15512.9559 313.2794 PRESSURE: 417450 0 0 0 0 0 0 0 0 0 GPRESSURE: 417450 0 0 0 0 0 0 0 0 0 PRESSAVG: 417450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417450 0 0 0 0 0 0 0 0 0 ENERGY: 417450 242.4372 720.8524 316.4501 42.5015 -22825.9393 1634.3507 7.2855 0.0000 4332.6851 -15529.3769 312.2977 -15510.7215 -15511.8861 314.8154 PRESSURE: 417500 0 0 0 0 0 0 0 0 0 GPRESSURE: 417500 0 0 0 0 0 0 0 0 0 PRESSAVG: 417500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417500 0 0 0 0 0 0 0 0 0 TIMING: 417500 CPU: 59307.5, 0.141411/step Wall: 59372.2, 0.141393/step, 3.24026 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 417500 214.1555 717.9715 306.1969 40.4055 -22979.6244 1735.3247 5.3847 0.0000 4427.9231 -15532.2624 319.1624 -15514.3189 -15513.0133 315.2294 PRESSURE: 417550 0 0 0 0 0 0 0 0 0 GPRESSURE: 417550 0 0 0 0 0 0 0 0 0 PRESSAVG: 417550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417550 0 0 0 0 0 0 0 0 0 ENERGY: 417550 240.7940 710.2363 301.6408 40.1509 -22840.1356 1667.6050 7.4800 0.0000 4342.1155 -15530.1130 312.9774 -15511.6755 -15512.3666 315.7782 PRESSURE: 417600 0 0 0 0 0 0 0 0 0 GPRESSURE: 417600 0 0 0 0 0 0 0 0 0 PRESSAVG: 417600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417600 0 0 0 0 0 0 0 0 0 ENERGY: 417600 244.6201 697.2336 310.7850 42.1309 -22729.0392 1538.3354 3.8766 0.0000 4361.0146 -15531.0429 314.3397 -15512.8966 -15512.4242 316.4631 PRESSURE: 417650 0 0 0 0 0 0 0 0 0 GPRESSURE: 417650 0 0 0 0 0 0 0 0 0 PRESSAVG: 417650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417650 0 0 0 0 0 0 0 0 0 ENERGY: 417650 239.8692 724.5793 289.4886 42.0335 -22789.4949 1632.1421 3.7323 0.0000 4328.0387 -15529.6113 311.9628 -15510.8971 -15512.2820 315.3296 PRESSURE: 417700 0 0 0 0 0 0 0 0 0 GPRESSURE: 417700 0 0 0 0 0 0 0 0 0 PRESSAVG: 417700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417700 0 0 0 0 0 0 0 0 0 ENERGY: 417700 249.6721 696.5528 301.8355 45.1834 -22887.3339 1707.2439 2.8690 0.0000 4353.1450 -15530.8324 313.7724 -15512.7324 -15512.1059 314.9886 PRESSURE: 417750 0 0 0 0 0 0 0 0 0 GPRESSURE: 417750 0 0 0 0 0 0 0 0 0 PRESSAVG: 417750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417750 0 0 0 0 0 0 0 0 0 ENERGY: 417750 239.4496 683.7249 306.8232 40.7652 -22814.8186 1659.1282 6.6862 0.0000 4345.4855 -15532.7558 313.2203 -15515.3492 -15512.5172 313.1635 PRESSURE: 417800 0 0 0 0 0 0 0 0 0 GPRESSURE: 417800 0 0 0 0 0 0 0 0 0 PRESSAVG: 417800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417800 0 0 0 0 0 0 0 0 0 ENERGY: 417800 257.5236 697.9234 311.4808 49.5025 -22810.4321 1638.8263 6.5620 0.0000 4317.5940 -15531.0195 311.2099 -15512.5967 -15513.3328 310.7103 PRESSURE: 417850 0 0 0 0 0 0 0 0 0 GPRESSURE: 417850 0 0 0 0 0 0 0 0 0 PRESSAVG: 417850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417850 0 0 0 0 0 0 0 0 0 ENERGY: 417850 218.8478 701.5978 298.4308 41.0469 -22679.6920 1506.2325 8.1892 0.0000 4373.6099 -15531.7373 315.2475 -15513.5082 -15513.0126 310.6319 PRESSURE: 417900 0 0 0 0 0 0 0 0 0 GPRESSURE: 417900 0 0 0 0 0 0 0 0 0 PRESSAVG: 417900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417900 0 0 0 0 0 0 0 0 0 ENERGY: 417900 256.1594 710.7697 308.6902 49.2410 -22766.0575 1547.6182 4.3245 0.0000 4357.8061 -15531.4485 314.1084 -15512.9693 -15512.3327 314.6751 PRESSURE: 417950 0 0 0 0 0 0 0 0 0 GPRESSURE: 417950 0 0 0 0 0 0 0 0 0 PRESSAVG: 417950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417950 0 0 0 0 0 0 0 0 0 ENERGY: 417950 233.5618 731.9892 295.3567 48.1358 -22763.6652 1536.1095 1.5056 0.0000 4385.4991 -15531.5076 316.1045 -15512.8584 -15512.7558 312.9540 PRESSURE: 418000 0 0 0 0 0 0 0 0 0 GPRESSURE: 418000 0 0 0 0 0 0 0 0 0 PRESSAVG: 418000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418000 0 0 0 0 0 0 0 0 0 TIMING: 418000 CPU: 59378.4, 0.14185/step Wall: 59443.1, 0.141829/step, 3.23054 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 418000 229.1331 705.9411 298.8753 36.2667 -22857.6892 1651.6809 3.4231 0.0000 4402.0542 -15530.3147 317.2978 -15511.2978 -15512.2813 314.8477 PRESSURE: 418050 0 0 0 0 0 0 0 0 0 GPRESSURE: 418050 0 0 0 0 0 0 0 0 0 PRESSAVG: 418050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418050 0 0 0 0 0 0 0 0 0 ENERGY: 418050 244.7988 747.9605 291.2635 48.6393 -22741.8097 1529.4587 3.1667 0.0000 4345.7091 -15530.8131 313.2365 -15512.1180 -15512.0207 316.8382 PRESSURE: 418100 0 0 0 0 0 0 0 0 0 GPRESSURE: 418100 0 0 0 0 0 0 0 0 0 PRESSAVG: 418100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418100 0 0 0 0 0 0 0 0 0 ENERGY: 418100 243.4356 721.2382 285.5516 37.8369 -22952.3512 1689.6260 6.0531 0.0000 4436.8311 -15531.7787 319.8045 -15513.0450 -15512.8431 318.1915 PRESSURE: 418150 0 0 0 0 0 0 0 0 0 GPRESSURE: 418150 0 0 0 0 0 0 0 0 0 PRESSAVG: 418150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418150 0 0 0 0 0 0 0 0 0 ENERGY: 418150 259.6401 690.3663 302.6682 42.8954 -22879.7371 1645.2251 2.3266 0.0000 4405.8096 -15530.8058 317.5685 -15511.8375 -15512.6246 317.9051 PRESSURE: 418200 0 0 0 0 0 0 0 0 0 GPRESSURE: 418200 0 0 0 0 0 0 0 0 0 PRESSAVG: 418200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418200 0 0 0 0 0 0 0 0 0 ENERGY: 418200 244.0520 743.3167 308.0235 45.2252 -22848.5366 1608.2257 5.7861 0.0000 4363.7361 -15530.1713 314.5358 -15511.2004 -15511.9592 316.3044 PRESSURE: 418250 0 0 0 0 0 0 0 0 0 GPRESSURE: 418250 0 0 0 0 0 0 0 0 0 PRESSAVG: 418250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418250 0 0 0 0 0 0 0 0 0 ENERGY: 418250 244.0661 703.9340 302.0238 44.6961 -22782.2284 1599.2381 3.4814 0.0000 4352.3018 -15532.4871 313.7117 -15514.1954 -15512.3643 315.5697 PRESSURE: 418300 0 0 0 0 0 0 0 0 0 GPRESSURE: 418300 0 0 0 0 0 0 0 0 0 PRESSAVG: 418300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418300 0 0 0 0 0 0 0 0 0 ENERGY: 418300 251.3140 720.3449 291.1160 34.4211 -22921.1068 1690.2126 8.1710 0.0000 4394.0789 -15531.4481 316.7229 -15512.8880 -15512.3887 312.6572 PRESSURE: 418350 0 0 0 0 0 0 0 0 0 GPRESSURE: 418350 0 0 0 0 0 0 0 0 0 PRESSAVG: 418350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418350 0 0 0 0 0 0 0 0 0 ENERGY: 418350 254.1165 719.2340 291.5987 45.6225 -22808.6540 1624.9474 7.6901 0.0000 4335.2455 -15530.1994 312.4822 -15511.4480 -15512.0224 314.3669 PRESSURE: 418400 0 0 0 0 0 0 0 0 0 GPRESSURE: 418400 0 0 0 0 0 0 0 0 0 PRESSAVG: 418400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418400 0 0 0 0 0 0 0 0 0 ENERGY: 418400 225.7421 731.1037 289.8877 42.3905 -22746.4352 1605.3601 9.5840 0.0000 4310.4253 -15531.9419 310.6932 -15513.7027 -15512.2641 313.0633 PRESSURE: 418450 0 0 0 0 0 0 0 0 0 GPRESSURE: 418450 0 0 0 0 0 0 0 0 0 PRESSAVG: 418450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418450 0 0 0 0 0 0 0 0 0 ENERGY: 418450 233.0338 753.0789 303.7855 36.8821 -22771.8028 1601.9980 5.6080 0.0000 4307.6993 -15529.7172 310.4967 -15510.5874 -15512.6603 311.1130 PRESSURE: 418500 0 0 0 0 0 0 0 0 0 GPRESSURE: 418500 0 0 0 0 0 0 0 0 0 PRESSAVG: 418500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418500 0 0 0 0 0 0 0 0 0 TIMING: 418500 CPU: 59449.5, 0.142164/step Wall: 59514.5, 0.14281/step, 3.23305 hours remaining, 24004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 418500 261.3366 710.2155 291.8702 43.3999 -22638.2727 1536.2359 2.1109 0.0000 4263.4017 -15529.7019 307.3038 -15510.8268 -15512.3872 311.8896 PRESSURE: 418550 0 0 0 0 0 0 0 0 0 GPRESSURE: 418550 0 0 0 0 0 0 0 0 0 PRESSAVG: 418550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418550 0 0 0 0 0 0 0 0 0 ENERGY: 418550 231.8710 705.4236 293.1876 46.1801 -22746.7362 1578.7818 5.9876 0.0000 4353.2708 -15532.0337 313.7815 -15513.8793 -15512.4784 309.9055 PRESSURE: 418600 0 0 0 0 0 0 0 0 0 GPRESSURE: 418600 0 0 0 0 0 0 0 0 0 PRESSAVG: 418600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418600 0 0 0 0 0 0 0 0 0 ENERGY: 418600 242.0134 696.1730 307.8321 43.0266 -22828.2838 1600.6374 8.9091 0.0000 4398.0405 -15531.6518 317.0085 -15513.1054 -15512.9418 314.6135 PRESSURE: 418650 0 0 0 0 0 0 0 0 0 GPRESSURE: 418650 0 0 0 0 0 0 0 0 0 PRESSAVG: 418650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418650 0 0 0 0 0 0 0 0 0 ENERGY: 418650 230.3529 731.5823 302.0748 42.7237 -22781.4234 1601.1505 4.5382 0.0000 4339.4097 -15529.5912 312.7824 -15510.4465 -15512.1347 318.0056 PRESSURE: 418700 0 0 0 0 0 0 0 0 0 GPRESSURE: 418700 0 0 0 0 0 0 0 0 0 PRESSAVG: 418700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418700 0 0 0 0 0 0 0 0 0 ENERGY: 418700 250.2976 711.5046 296.2369 38.0986 -22862.2848 1660.7836 6.2673 0.0000 4368.3826 -15530.7136 314.8707 -15511.5504 -15513.0468 314.9218 PRESSURE: 418750 0 0 0 0 0 0 0 0 0 GPRESSURE: 418750 0 0 0 0 0 0 0 0 0 PRESSAVG: 418750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418750 0 0 0 0 0 0 0 0 0 ENERGY: 418750 214.0446 718.4924 305.3953 37.1216 -22756.5214 1578.2043 5.4029 0.0000 4367.9109 -15529.9494 314.8367 -15510.8689 -15511.8984 315.6155 PRESSURE: 418800 0 0 0 0 0 0 0 0 0 GPRESSURE: 418800 0 0 0 0 0 0 0 0 0 PRESSAVG: 418800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418800 0 0 0 0 0 0 0 0 0 ENERGY: 418800 228.1638 693.7750 308.8291 43.2960 -22701.8764 1556.4987 3.6458 0.0000 4335.8964 -15531.7717 312.5292 -15513.4898 -15512.4162 313.0097 PRESSURE: 418850 0 0 0 0 0 0 0 0 0 GPRESSURE: 418850 0 0 0 0 0 0 0 0 0 PRESSAVG: 418850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418850 0 0 0 0 0 0 0 0 0 ENERGY: 418850 227.9879 673.0742 288.0570 45.9814 -22765.1709 1586.4813 2.9924 0.0000 4406.9389 -15533.6579 317.6499 -15515.7828 -15512.7974 313.4576 PRESSURE: 418900 0 0 0 0 0 0 0 0 0 GPRESSURE: 418900 0 0 0 0 0 0 0 0 0 PRESSAVG: 418900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418900 0 0 0 0 0 0 0 0 0 ENERGY: 418900 237.2660 689.3215 290.1807 43.3415 -22794.6924 1602.5694 4.3327 0.0000 4395.8553 -15531.8253 316.8510 -15513.2399 -15512.2125 313.7070 PRESSURE: 418950 0 0 0 0 0 0 0 0 0 GPRESSURE: 418950 0 0 0 0 0 0 0 0 0 PRESSAVG: 418950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418950 0 0 0 0 0 0 0 0 0 ENERGY: 418950 253.2796 695.2812 305.9620 40.7280 -23012.1291 1723.9494 1.6501 0.0000 4459.0578 -15532.2209 321.4066 -15513.5612 -15513.0491 315.5981 PRESSURE: 419000 0 0 0 0 0 0 0 0 0 GPRESSURE: 419000 0 0 0 0 0 0 0 0 0 PRESSAVG: 419000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419000 0 0 0 0 0 0 0 0 0 TIMING: 419000 CPU: 59520.3, 0.141644/step Wall: 59585.3, 0.141623/step, 3.18653 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 419000 241.3235 759.1557 307.6232 35.1623 -22787.8640 1555.9582 2.3489 0.0000 4356.1097 -15530.1824 313.9861 -15511.3013 -15511.8189 318.6127 PRESSURE: 419050 0 0 0 0 0 0 0 0 0 GPRESSURE: 419050 0 0 0 0 0 0 0 0 0 PRESSAVG: 419050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419050 0 0 0 0 0 0 0 0 0 ENERGY: 419050 255.1851 706.7469 298.3756 38.5558 -22758.3142 1600.4661 1.4097 0.0000 4326.9227 -15530.6523 311.8823 -15511.8801 -15512.0133 314.7649 PRESSURE: 419100 0 0 0 0 0 0 0 0 0 GPRESSURE: 419100 0 0 0 0 0 0 0 0 0 PRESSAVG: 419100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419100 0 0 0 0 0 0 0 0 0 ENERGY: 419100 232.4350 733.2604 290.1452 46.1380 -22699.7314 1542.7666 6.7616 0.0000 4316.9003 -15531.3244 311.1599 -15512.9870 -15512.1293 314.7646 PRESSURE: 419150 0 0 0 0 0 0 0 0 0 GPRESSURE: 419150 0 0 0 0 0 0 0 0 0 PRESSAVG: 419150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419150 0 0 0 0 0 0 0 0 0 ENERGY: 419150 229.2916 713.9293 302.3462 35.6439 -22760.9972 1597.1510 5.4466 0.0000 4345.7624 -15531.4261 313.2403 -15513.0352 -15512.3353 314.1891 PRESSURE: 419200 0 0 0 0 0 0 0 0 0 GPRESSURE: 419200 0 0 0 0 0 0 0 0 0 PRESSAVG: 419200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419200 0 0 0 0 0 0 0 0 0 ENERGY: 419200 222.0021 712.0829 312.4890 42.2953 -22868.6767 1599.6817 2.9844 0.0000 4445.9082 -15531.2329 320.4588 -15512.8002 -15512.4944 315.1862 PRESSURE: 419250 0 0 0 0 0 0 0 0 0 GPRESSURE: 419250 0 0 0 0 0 0 0 0 0 PRESSAVG: 419250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419250 0 0 0 0 0 0 0 0 0 ENERGY: 419250 246.4543 712.4464 311.4507 44.9201 -22827.3250 1617.5717 4.0900 0.0000 4359.9746 -15530.4173 314.2647 -15511.8113 -15512.0463 318.0182 PRESSURE: 419300 0 0 0 0 0 0 0 0 0 GPRESSURE: 419300 0 0 0 0 0 0 0 0 0 PRESSAVG: 419300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419300 0 0 0 0 0 0 0 0 0 ENERGY: 419300 241.2075 721.0556 310.8341 43.6579 -22874.1768 1672.9870 4.8289 0.0000 4349.0263 -15530.5795 313.4756 -15512.0579 -15512.4173 315.9232 PRESSURE: 419350 0 0 0 0 0 0 0 0 0 GPRESSURE: 419350 0 0 0 0 0 0 0 0 0 PRESSAVG: 419350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419350 0 0 0 0 0 0 0 0 0 ENERGY: 419350 238.6999 702.2639 310.5961 49.3585 -22885.4708 1650.5989 2.6074 0.0000 4399.3284 -15532.0177 317.1013 -15513.7598 -15512.7891 315.7538 PRESSURE: 419400 0 0 0 0 0 0 0 0 0 GPRESSURE: 419400 0 0 0 0 0 0 0 0 0 PRESSAVG: 419400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419400 0 0 0 0 0 0 0 0 0 ENERGY: 419400 241.3395 718.4581 286.6119 37.1113 -22791.4987 1584.0950 6.0050 0.0000 4386.4487 -15531.4292 316.1729 -15512.9602 -15512.3261 317.2029 PRESSURE: 419450 0 0 0 0 0 0 0 0 0 GPRESSURE: 419450 0 0 0 0 0 0 0 0 0 PRESSAVG: 419450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419450 0 0 0 0 0 0 0 0 0 ENERGY: 419450 244.1761 710.6905 308.8120 44.0759 -22871.2496 1625.4898 1.9992 0.0000 4404.7245 -15531.2817 317.4903 -15512.6885 -15512.6349 317.2035 PRESSURE: 419500 0 0 0 0 0 0 0 0 0 GPRESSURE: 419500 0 0 0 0 0 0 0 0 0 PRESSAVG: 419500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419500 0 0 0 0 0 0 0 0 0 TIMING: 419500 CPU: 59591.5, 0.142464/step Wall: 59656.6, 0.142467/step, 3.18572 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 419500 254.1975 681.0711 320.1435 49.2840 -22786.5125 1639.3284 4.1857 0.0000 4307.0232 -15531.2791 310.4480 -15513.0342 -15512.0517 314.9231 PRESSURE: 419550 0 0 0 0 0 0 0 0 0 GPRESSURE: 419550 0 0 0 0 0 0 0 0 0 PRESSAVG: 419550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419550 0 0 0 0 0 0 0 0 0 ENERGY: 419550 234.3353 705.8954 301.4475 45.6668 -22769.3439 1669.1567 5.7793 0.0000 4277.1345 -15529.9283 308.2936 -15511.1119 -15512.5396 312.5302 PRESSURE: 419600 0 0 0 0 0 0 0 0 0 GPRESSURE: 419600 0 0 0 0 0 0 0 0 0 PRESSAVG: 419600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419600 0 0 0 0 0 0 0 0 0 ENERGY: 419600 246.9263 711.4530 309.3234 43.5975 -22785.4958 1573.1632 1.7917 0.0000 4368.1855 -15531.0552 314.8565 -15512.7478 -15512.2023 313.8727 PRESSURE: 419650 0 0 0 0 0 0 0 0 0 GPRESSURE: 419650 0 0 0 0 0 0 0 0 0 PRESSAVG: 419650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419650 0 0 0 0 0 0 0 0 0 ENERGY: 419650 231.7464 716.4893 289.5085 35.2974 -22617.7093 1466.0247 5.5101 0.0000 4342.9117 -15530.2212 313.0348 -15511.7264 -15512.2667 313.2874 PRESSURE: 419700 0 0 0 0 0 0 0 0 0 GPRESSURE: 419700 0 0 0 0 0 0 0 0 0 PRESSAVG: 419700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419700 0 0 0 0 0 0 0 0 0 ENERGY: 419700 233.9827 727.4552 292.9007 45.4441 -22817.3526 1578.8112 5.1381 0.0000 4402.4326 -15531.1879 317.3251 -15512.8536 -15512.7257 315.1503 PRESSURE: 419750 0 0 0 0 0 0 0 0 0 GPRESSURE: 419750 0 0 0 0 0 0 0 0 0 PRESSAVG: 419750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419750 0 0 0 0 0 0 0 0 0 ENERGY: 419750 228.7424 683.0097 298.4230 41.9070 -22648.3902 1544.8707 3.1113 0.0000 4316.2773 -15532.0489 311.1150 -15514.0771 -15512.6045 310.7664 PRESSURE: 419800 0 0 0 0 0 0 0 0 0 GPRESSURE: 419800 0 0 0 0 0 0 0 0 0 PRESSAVG: 419800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419800 0 0 0 0 0 0 0 0 0 ENERGY: 419800 225.3366 700.1325 301.0798 41.7880 -22667.4991 1555.2239 5.2352 0.0000 4307.6177 -15531.0852 310.4908 -15512.6813 -15512.7231 310.7326 PRESSURE: 419850 0 0 0 0 0 0 0 0 0 GPRESSURE: 419850 0 0 0 0 0 0 0 0 0 PRESSAVG: 419850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419850 0 0 0 0 0 0 0 0 0 ENERGY: 419850 228.7297 696.2928 301.4470 41.1969 -22819.6839 1615.5668 3.1804 0.0000 4400.3754 -15532.8949 317.1768 -15514.9706 -15512.7483 310.4625 PRESSURE: 419900 0 0 0 0 0 0 0 0 0 GPRESSURE: 419900 0 0 0 0 0 0 0 0 0 PRESSAVG: 419900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419900 0 0 0 0 0 0 0 0 0 ENERGY: 419900 217.1148 742.9644 288.9769 34.2369 -22902.8100 1699.4098 5.4602 0.0000 4383.6843 -15530.9627 315.9737 -15512.3723 -15512.2866 315.5687 PRESSURE: 419950 0 0 0 0 0 0 0 0 0 GPRESSURE: 419950 0 0 0 0 0 0 0 0 0 PRESSAVG: 419950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419950 0 0 0 0 0 0 0 0 0 ENERGY: 419950 234.7463 731.0147 290.6581 40.0664 -22700.3243 1537.1510 5.0344 0.0000 4330.4457 -15531.2078 312.1363 -15512.7477 -15512.1419 315.4772 PRESSURE: 420000 0 0 0 0 0 0 0 0 0 GPRESSURE: 420000 0 0 0 0 0 0 0 0 0 PRESSAVG: 420000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420000 0 0 0 0 0 0 0 0 0 TIMING: 420000 CPU: 59662.6, 0.142024/step Wall: 59727.6, 0.142003/step, 3.15563 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 420000 251.5031 729.5180 294.6323 41.6515 -22820.9010 1653.5226 2.8269 0.0000 4317.2464 -15530.0004 311.1849 -15511.0230 -15512.3414 311.9189 PRESSURE: 420050 0 0 0 0 0 0 0 0 0 GPRESSURE: 420050 0 0 0 0 0 0 0 0 0 PRESSAVG: 420050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420050 0 0 0 0 0 0 0 0 0 ENERGY: 420050 246.3850 728.3612 303.7878 49.8771 -22739.0167 1559.8007 1.9112 0.0000 4318.6426 -15530.2512 311.2855 -15511.6243 -15511.9612 313.6433 PRESSURE: 420100 0 0 0 0 0 0 0 0 0 GPRESSURE: 420100 0 0 0 0 0 0 0 0 0 PRESSAVG: 420100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420100 0 0 0 0 0 0 0 0 0 ENERGY: 420100 241.6309 699.5013 305.1036 43.4337 -22710.4342 1517.6060 1.9407 0.0000 4369.5230 -15531.6950 314.9529 -15513.5092 -15512.5290 313.9353 PRESSURE: 420150 0 0 0 0 0 0 0 0 0 GPRESSURE: 420150 0 0 0 0 0 0 0 0 0 PRESSAVG: 420150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420150 0 0 0 0 0 0 0 0 0 ENERGY: 420150 226.9201 736.1895 298.0752 42.9099 -22869.1510 1662.0104 2.5573 0.0000 4370.2514 -15530.2372 315.0055 -15511.4800 -15512.4884 314.5286 PRESSURE: 420200 0 0 0 0 0 0 0 0 0 GPRESSURE: 420200 0 0 0 0 0 0 0 0 0 PRESSAVG: 420200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420200 0 0 0 0 0 0 0 0 0 ENERGY: 420200 224.7256 718.0896 297.4340 42.5108 -22842.0131 1659.8336 2.9452 0.0000 4365.9536 -15530.5206 314.6957 -15511.9849 -15512.0487 315.9608 PRESSURE: 420250 0 0 0 0 0 0 0 0 0 GPRESSURE: 420250 0 0 0 0 0 0 0 0 0 PRESSAVG: 420250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420250 0 0 0 0 0 0 0 0 0 ENERGY: 420250 250.3843 716.7729 287.5533 38.1356 -22855.5341 1657.5327 3.7728 0.0000 4371.1568 -15530.2257 315.0707 -15511.4320 -15512.4440 316.2550 PRESSURE: 420300 0 0 0 0 0 0 0 0 0 GPRESSURE: 420300 0 0 0 0 0 0 0 0 0 PRESSAVG: 420300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420300 0 0 0 0 0 0 0 0 0 ENERGY: 420300 215.8082 701.8421 294.0753 49.8616 -22803.1922 1654.5123 1.7491 0.0000 4354.3940 -15530.9496 313.8625 -15512.6685 -15512.4178 315.3442 PRESSURE: 420350 0 0 0 0 0 0 0 0 0 GPRESSURE: 420350 0 0 0 0 0 0 0 0 0 PRESSAVG: 420350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420350 0 0 0 0 0 0 0 0 0 ENERGY: 420350 241.7219 744.7809 280.0418 46.0463 -22772.1622 1548.0884 5.9781 0.0000 4374.8499 -15530.6549 315.3369 -15512.1587 -15512.3493 315.7599 PRESSURE: 420400 0 0 0 0 0 0 0 0 0 GPRESSURE: 420400 0 0 0 0 0 0 0 0 0 PRESSAVG: 420400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420400 0 0 0 0 0 0 0 0 0 ENERGY: 420400 243.5557 720.5359 297.5542 38.3879 -22804.1026 1639.2724 4.1707 0.0000 4330.7738 -15529.8520 312.1599 -15511.2974 -15512.0401 315.6739 PRESSURE: 420450 0 0 0 0 0 0 0 0 0 GPRESSURE: 420450 0 0 0 0 0 0 0 0 0 PRESSAVG: 420450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420450 0 0 0 0 0 0 0 0 0 ENERGY: 420450 234.5451 708.0331 302.0786 40.1058 -22835.5494 1631.5298 5.6219 0.0000 4381.7494 -15531.8856 315.8342 -15514.1058 -15512.5375 317.2623 PRESSURE: 420500 0 0 0 0 0 0 0 0 0 GPRESSURE: 420500 0 0 0 0 0 0 0 0 0 PRESSAVG: 420500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420500 0 0 0 0 0 0 0 0 0 TIMING: 420500 CPU: 59733.9, 0.142632/step Wall: 59799.2, 0.143289/step, 3.16431 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 420500 246.0408 731.4633 294.8371 38.9252 -22774.0663 1555.0518 2.5065 0.0000 4374.5981 -15530.6436 315.3188 -15512.5499 -15512.4725 316.0771 PRESSURE: 420550 0 0 0 0 0 0 0 0 0 GPRESSURE: 420550 0 0 0 0 0 0 0 0 0 PRESSAVG: 420550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420550 0 0 0 0 0 0 0 0 0 ENERGY: 420550 242.7698 737.5159 298.7530 46.1045 -22683.7389 1536.8600 6.3346 0.0000 4285.3390 -15530.0620 308.8850 -15511.7892 -15512.6696 311.8041 PRESSURE: 420600 0 0 0 0 0 0 0 0 0 GPRESSURE: 420600 0 0 0 0 0 0 0 0 0 PRESSAVG: 420600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420600 0 0 0 0 0 0 0 0 0 ENERGY: 420600 237.6678 699.3543 284.8555 38.5106 -22803.1199 1684.1711 6.4575 0.0000 4321.9778 -15530.1253 311.5259 -15511.6295 -15512.6367 312.5543 PRESSURE: 420650 0 0 0 0 0 0 0 0 0 GPRESSURE: 420650 0 0 0 0 0 0 0 0 0 PRESSAVG: 420650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420650 0 0 0 0 0 0 0 0 0 ENERGY: 420650 221.3689 673.9032 303.4263 36.0191 -22558.0922 1502.8074 1.5777 0.0000 4287.5880 -15531.4014 309.0471 -15513.6002 -15512.2064 312.2272 PRESSURE: 420700 0 0 0 0 0 0 0 0 0 GPRESSURE: 420700 0 0 0 0 0 0 0 0 0 PRESSAVG: 420700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420700 0 0 0 0 0 0 0 0 0 ENERGY: 420700 227.1804 702.4275 305.5680 41.5302 -22828.0417 1585.3336 2.0927 0.0000 4432.2440 -15531.6654 319.4738 -15513.7434 -15512.8609 314.1802 PRESSURE: 420750 0 0 0 0 0 0 0 0 0 GPRESSURE: 420750 0 0 0 0 0 0 0 0 0 PRESSAVG: 420750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420750 0 0 0 0 0 0 0 0 0 ENERGY: 420750 226.5919 726.6797 315.3804 39.4483 -22942.4426 1741.4886 3.1559 0.0000 4359.2226 -15530.4750 314.2105 -15512.0384 -15512.8382 314.7098 PRESSURE: 420800 0 0 0 0 0 0 0 0 0 GPRESSURE: 420800 0 0 0 0 0 0 0 0 0 PRESSAVG: 420800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420800 0 0 0 0 0 0 0 0 0 ENERGY: 420800 219.2082 707.8099 303.3429 41.5939 -22831.3753 1665.0219 3.4723 0.0000 4360.4237 -15530.5025 314.2971 -15512.2902 -15512.4919 312.6424 PRESSURE: 420850 0 0 0 0 0 0 0 0 0 GPRESSURE: 420850 0 0 0 0 0 0 0 0 0 PRESSAVG: 420850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420850 0 0 0 0 0 0 0 0 0 ENERGY: 420850 238.0449 701.1558 304.8420 39.9347 -22712.2402 1548.2108 2.8061 0.0000 4345.4101 -15531.8359 313.2149 -15513.8373 -15512.9409 313.5847 PRESSURE: 420900 0 0 0 0 0 0 0 0 0 GPRESSURE: 420900 0 0 0 0 0 0 0 0 0 PRESSAVG: 420900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420900 0 0 0 0 0 0 0 0 0 ENERGY: 420900 238.4995 741.4136 295.6091 40.7270 -22822.4168 1615.2459 4.3693 0.0000 4356.5297 -15530.0227 314.0164 -15511.5170 -15512.8316 312.7277 PRESSURE: 420950 0 0 0 0 0 0 0 0 0 GPRESSURE: 420950 0 0 0 0 0 0 0 0 0 PRESSAVG: 420950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420950 0 0 0 0 0 0 0 0 0 ENERGY: 420950 223.7841 709.3780 301.0581 36.6896 -22690.3803 1518.5705 5.8557 0.0000 4364.2400 -15530.8042 314.5722 -15512.5780 -15512.7208 312.3494 PRESSURE: 421000 0 0 0 0 0 0 0 0 0 GPRESSURE: 421000 0 0 0 0 0 0 0 0 0 PRESSAVG: 421000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421000 0 0 0 0 0 0 0 0 0 TIMING: 421000 CPU: 59804.7, 0.14173/step Wall: 59870.1, 0.141713/step, 3.10981 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 421000 230.0702 714.9641 301.0717 44.8341 -22729.5414 1560.3750 3.7447 0.0000 4344.4275 -15530.0540 313.1441 -15511.7293 -15512.2972 313.2262 PRESSURE: 421050 0 0 0 0 0 0 0 0 0 GPRESSURE: 421050 0 0 0 0 0 0 0 0 0 PRESSAVG: 421050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421050 0 0 0 0 0 0 0 0 0 ENERGY: 421050 223.3386 709.3831 319.7430 42.5121 -22874.1077 1678.1421 5.7735 0.0000 4364.0255 -15531.1898 314.5567 -15513.1041 -15512.7674 313.4844 PRESSURE: 421100 0 0 0 0 0 0 0 0 0 GPRESSURE: 421100 0 0 0 0 0 0 0 0 0 PRESSAVG: 421100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421100 0 0 0 0 0 0 0 0 0 ENERGY: 421100 257.0005 700.1384 306.4073 51.7386 -22924.7643 1714.0858 6.6649 0.0000 4358.5558 -15530.1730 314.1624 -15511.5098 -15512.5566 317.3373 PRESSURE: 421150 0 0 0 0 0 0 0 0 0 GPRESSURE: 421150 0 0 0 0 0 0 0 0 0 PRESSAVG: 421150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421150 0 0 0 0 0 0 0 0 0 ENERGY: 421150 235.7024 723.1157 303.3723 39.6821 -22959.7174 1702.4258 6.7468 0.0000 4418.7946 -15529.8776 318.5044 -15511.0538 -15512.3863 316.9511 PRESSURE: 421200 0 0 0 0 0 0 0 0 0 GPRESSURE: 421200 0 0 0 0 0 0 0 0 0 PRESSAVG: 421200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421200 0 0 0 0 0 0 0 0 0 ENERGY: 421200 235.6288 707.3260 308.6089 48.0028 -22901.8538 1667.5286 6.4316 0.0000 4396.8920 -15531.4351 316.9257 -15513.3045 -15512.3524 318.1993 PRESSURE: 421250 0 0 0 0 0 0 0 0 0 GPRESSURE: 421250 0 0 0 0 0 0 0 0 0 PRESSAVG: 421250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421250 0 0 0 0 0 0 0 0 0 ENERGY: 421250 232.9235 700.1790 295.2943 34.3143 -22775.4046 1557.9474 7.1889 0.0000 4415.2741 -15532.2831 318.2507 -15514.6414 -15512.4948 314.6279 PRESSURE: 421300 0 0 0 0 0 0 0 0 0 GPRESSURE: 421300 0 0 0 0 0 0 0 0 0 PRESSAVG: 421300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421300 0 0 0 0 0 0 0 0 0 ENERGY: 421300 226.6968 705.4832 307.3989 40.8527 -22806.6506 1657.7603 5.6804 0.0000 4331.9645 -15530.8139 312.2458 -15512.3301 -15512.6191 313.3399 PRESSURE: 421350 0 0 0 0 0 0 0 0 0 GPRESSURE: 421350 0 0 0 0 0 0 0 0 0 PRESSAVG: 421350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421350 0 0 0 0 0 0 0 0 0 ENERGY: 421350 249.1558 694.2923 300.0925 45.6230 -22610.4168 1459.3361 4.3760 0.0000 4326.7228 -15530.8182 311.8679 -15512.4614 -15512.4723 310.6833 PRESSURE: 421400 0 0 0 0 0 0 0 0 0 GPRESSURE: 421400 0 0 0 0 0 0 0 0 0 PRESSAVG: 421400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421400 0 0 0 0 0 0 0 0 0 ENERGY: 421400 239.9835 713.1300 299.1980 42.0567 -22850.1725 1648.1333 4.3318 0.0000 4371.8038 -15531.5354 315.1173 -15513.3251 -15512.4446 314.0565 PRESSURE: 421450 0 0 0 0 0 0 0 0 0 GPRESSURE: 421450 0 0 0 0 0 0 0 0 0 PRESSAVG: 421450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421450 0 0 0 0 0 0 0 0 0 ENERGY: 421450 229.7674 685.4519 305.5198 43.8517 -23003.6766 1741.9890 4.8093 0.0000 4461.0871 -15531.2003 321.5528 -15512.6490 -15512.6041 315.7864 PRESSURE: 421500 0 0 0 0 0 0 0 0 0 GPRESSURE: 421500 0 0 0 0 0 0 0 0 0 PRESSAVG: 421500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421500 0 0 0 0 0 0 0 0 0 TIMING: 421500 CPU: 59875.6, 0.141714/step Wall: 59940.9, 0.141694/step, 3.08973 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 421500 247.8743 702.3488 310.9304 44.2484 -22821.2919 1629.7078 3.6300 0.0000 4351.7837 -15530.7685 313.6743 -15512.0322 -15512.4702 318.5382 PRESSURE: 421550 0 0 0 0 0 0 0 0 0 GPRESSURE: 421550 0 0 0 0 0 0 0 0 0 PRESSAVG: 421550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421550 0 0 0 0 0 0 0 0 0 ENERGY: 421550 260.1137 732.7222 290.8758 44.2285 -22801.4357 1530.4499 3.0294 0.0000 4409.6544 -15530.3618 317.8456 -15511.5879 -15512.2678 313.6938 PRESSURE: 421600 0 0 0 0 0 0 0 0 0 GPRESSURE: 421600 0 0 0 0 0 0 0 0 0 PRESSAVG: 421600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421600 0 0 0 0 0 0 0 0 0 ENERGY: 421600 261.9657 715.5938 292.8632 47.1207 -22947.8272 1733.3095 5.0530 0.0000 4362.3413 -15529.5801 314.4353 -15510.6594 -15512.1834 318.1936 PRESSURE: 421650 0 0 0 0 0 0 0 0 0 GPRESSURE: 421650 0 0 0 0 0 0 0 0 0 PRESSAVG: 421650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421650 0 0 0 0 0 0 0 0 0 ENERGY: 421650 240.8067 680.5594 304.6909 51.0022 -22955.4901 1701.8651 2.7228 0.0000 4441.2309 -15532.6121 320.1216 -15514.5128 -15512.6427 317.7177 PRESSURE: 421700 0 0 0 0 0 0 0 0 0 GPRESSURE: 421700 0 0 0 0 0 0 0 0 0 PRESSAVG: 421700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421700 0 0 0 0 0 0 0 0 0 ENERGY: 421700 213.9598 687.6268 312.4675 39.6588 -22921.5246 1724.7604 4.5261 0.0000 4406.2259 -15532.2994 317.5985 -15514.0863 -15512.4907 316.3818 PRESSURE: 421750 0 0 0 0 0 0 0 0 0 GPRESSURE: 421750 0 0 0 0 0 0 0 0 0 PRESSAVG: 421750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421750 0 0 0 0 0 0 0 0 0 ENERGY: 421750 238.1171 702.5040 312.6314 47.1569 -22921.2532 1677.5756 2.4681 0.0000 4410.3211 -15530.4791 317.8937 -15511.7296 -15512.0514 318.5603 PRESSURE: 421800 0 0 0 0 0 0 0 0 0 GPRESSURE: 421800 0 0 0 0 0 0 0 0 0 PRESSAVG: 421800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421800 0 0 0 0 0 0 0 0 0 ENERGY: 421800 246.1979 736.1024 291.4260 41.2449 -22760.8253 1537.4852 4.3184 0.0000 4373.4945 -15530.5560 315.2392 -15512.1813 -15512.0488 318.0374 PRESSURE: 421850 0 0 0 0 0 0 0 0 0 GPRESSURE: 421850 0 0 0 0 0 0 0 0 0 PRESSAVG: 421850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421850 0 0 0 0 0 0 0 0 0 ENERGY: 421850 245.9822 722.4715 311.0085 41.0015 -22813.7842 1576.0623 4.8517 0.0000 4382.5030 -15529.9033 315.8885 -15511.2163 -15512.5032 313.7146 PRESSURE: 421900 0 0 0 0 0 0 0 0 0 GPRESSURE: 421900 0 0 0 0 0 0 0 0 0 PRESSAVG: 421900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421900 0 0 0 0 0 0 0 0 0 ENERGY: 421900 250.4341 729.8621 299.6210 40.2451 -22811.7410 1538.7278 7.2526 0.0000 4414.2693 -15531.3290 318.1782 -15513.0438 -15512.4348 315.8946 PRESSURE: 421950 0 0 0 0 0 0 0 0 0 GPRESSURE: 421950 0 0 0 0 0 0 0 0 0 PRESSAVG: 421950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421950 0 0 0 0 0 0 0 0 0 ENERGY: 421950 237.1116 719.6348 286.6946 43.1992 -22818.1394 1587.8611 6.9586 0.0000 4405.0428 -15531.6367 317.5132 -15513.1825 -15512.7707 315.0674 PRESSURE: 422000 0 0 0 0 0 0 0 0 0 GPRESSURE: 422000 0 0 0 0 0 0 0 0 0 PRESSAVG: 422000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422000 0 0 0 0 0 0 0 0 0 TIMING: 422000 CPU: 59947, 0.142724/step Wall: 60012.3, 0.142704/step, 3.09192 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 422000 229.0801 732.2099 308.9688 43.6932 -22818.2927 1558.2813 1.9317 0.0000 4410.3332 -15533.7946 317.8945 -15516.0361 -15512.8784 315.0592 PRESSURE: 422050 0 0 0 0 0 0 0 0 0 GPRESSURE: 422050 0 0 0 0 0 0 0 0 0 PRESSAVG: 422050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422050 0 0 0 0 0 0 0 0 0 ENERGY: 422050 255.6688 702.5164 291.2581 44.2200 -22927.3261 1624.7533 3.8366 0.0000 4473.0965 -15531.9763 322.4185 -15513.6641 -15512.5461 318.0150 PRESSURE: 422100 0 0 0 0 0 0 0 0 0 GPRESSURE: 422100 0 0 0 0 0 0 0 0 0 PRESSAVG: 422100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422100 0 0 0 0 0 0 0 0 0 ENERGY: 422100 233.1579 697.3120 295.0795 47.7673 -22857.8852 1636.9103 4.8870 0.0000 4411.4667 -15531.3044 317.9762 -15512.8329 -15512.6207 317.9494 PRESSURE: 422150 0 0 0 0 0 0 0 0 0 GPRESSURE: 422150 0 0 0 0 0 0 0 0 0 PRESSAVG: 422150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422150 0 0 0 0 0 0 0 0 0 ENERGY: 422150 233.8659 702.1231 293.0424 37.3754 -22751.0276 1537.0972 5.3708 0.0000 4410.2605 -15531.8924 317.8893 -15513.6679 -15512.7458 316.1948 PRESSURE: 422200 0 0 0 0 0 0 0 0 0 GPRESSURE: 422200 0 0 0 0 0 0 0 0 0 PRESSAVG: 422200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422200 0 0 0 0 0 0 0 0 0 ENERGY: 422200 239.3104 714.1541 297.1742 45.3622 -22832.5341 1647.6867 3.9120 0.0000 4354.7339 -15530.2006 313.8870 -15511.3132 -15512.3770 317.5838 PRESSURE: 422250 0 0 0 0 0 0 0 0 0 GPRESSURE: 422250 0 0 0 0 0 0 0 0 0 PRESSAVG: 422250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422250 0 0 0 0 0 0 0 0 0 ENERGY: 422250 228.3634 719.8490 302.4070 43.3348 -22869.5533 1585.9800 6.3930 0.0000 4451.0262 -15532.1999 320.8277 -15513.6809 -15512.5100 316.4859 PRESSURE: 422300 0 0 0 0 0 0 0 0 0 GPRESSURE: 422300 0 0 0 0 0 0 0 0 0 PRESSAVG: 422300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422300 0 0 0 0 0 0 0 0 0 ENERGY: 422300 263.9513 716.3747 308.6248 53.1233 -22908.6452 1660.0048 4.5386 0.0000 4371.6036 -15530.4242 315.1029 -15511.4941 -15512.3730 318.1507 PRESSURE: 422350 0 0 0 0 0 0 0 0 0 GPRESSURE: 422350 0 0 0 0 0 0 0 0 0 PRESSAVG: 422350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422350 0 0 0 0 0 0 0 0 0 ENERGY: 422350 257.2061 756.9150 307.0405 41.2981 -22858.8174 1598.1073 3.2142 0.0000 4365.9264 -15529.1098 314.6937 -15510.0761 -15512.2217 315.8237 PRESSURE: 422400 0 0 0 0 0 0 0 0 0 GPRESSURE: 422400 0 0 0 0 0 0 0 0 0 PRESSAVG: 422400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422400 0 0 0 0 0 0 0 0 0 ENERGY: 422400 254.5933 682.6785 298.3950 37.9980 -22782.2794 1597.5940 8.6982 0.0000 4370.9949 -15531.3276 315.0590 -15513.0484 -15512.2596 315.4446 PRESSURE: 422450 0 0 0 0 0 0 0 0 0 GPRESSURE: 422450 0 0 0 0 0 0 0 0 0 PRESSAVG: 422450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422450 0 0 0 0 0 0 0 0 0 ENERGY: 422450 242.7375 710.7248 293.7543 45.6220 -22691.9438 1538.1848 3.1376 0.0000 4327.4385 -15530.3443 311.9195 -15511.7962 -15512.3046 314.8458 PRESSURE: 422500 0 0 0 0 0 0 0 0 0 GPRESSURE: 422500 0 0 0 0 0 0 0 0 0 PRESSAVG: 422500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422500 0 0 0 0 0 0 0 0 0 TIMING: 422500 CPU: 60018.3, 0.142696/step Wall: 60083.9, 0.143336/step, 3.0857 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 422500 240.4554 715.9736 307.3922 42.8296 -22665.8472 1534.8745 5.0770 0.0000 4290.0499 -15529.1950 309.2246 -15510.0948 -15512.5492 313.4576 PRESSURE: 422550 0 0 0 0 0 0 0 0 0 GPRESSURE: 422550 0 0 0 0 0 0 0 0 0 PRESSAVG: 422550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422550 0 0 0 0 0 0 0 0 0 ENERGY: 422550 246.4908 743.0594 305.5205 41.0029 -22753.5996 1510.3049 5.8689 0.0000 4369.9630 -15531.3891 314.9847 -15512.9839 -15512.8109 312.6576 PRESSURE: 422600 0 0 0 0 0 0 0 0 0 GPRESSURE: 422600 0 0 0 0 0 0 0 0 0 PRESSAVG: 422600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422600 0 0 0 0 0 0 0 0 0 ENERGY: 422600 233.7786 740.3599 286.5805 44.8655 -22738.9322 1546.8384 4.1524 0.0000 4351.4216 -15530.9353 313.6482 -15512.5808 -15512.5067 313.4441 PRESSURE: 422650 0 0 0 0 0 0 0 0 0 GPRESSURE: 422650 0 0 0 0 0 0 0 0 0 PRESSAVG: 422650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422650 0 0 0 0 0 0 0 0 0 ENERGY: 422650 233.0645 742.0264 284.7934 38.5526 -22880.7374 1635.5404 4.3204 0.0000 4411.0898 -15531.3498 317.9491 -15513.0454 -15512.4500 316.2558 PRESSURE: 422700 0 0 0 0 0 0 0 0 0 GPRESSURE: 422700 0 0 0 0 0 0 0 0 0 PRESSAVG: 422700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422700 0 0 0 0 0 0 0 0 0 ENERGY: 422700 226.1168 690.9720 282.2507 44.1275 -22814.7215 1658.8422 3.3716 0.0000 4377.5416 -15531.4992 315.5309 -15513.1733 -15512.3479 314.2968 PRESSURE: 422750 0 0 0 0 0 0 0 0 0 GPRESSURE: 422750 0 0 0 0 0 0 0 0 0 PRESSAVG: 422750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422750 0 0 0 0 0 0 0 0 0 ENERGY: 422750 225.0051 705.8133 307.3598 36.8672 -22849.1378 1624.0387 1.2765 0.0000 4417.3676 -15531.4096 318.4016 -15513.0301 -15512.2723 315.6529 PRESSURE: 422800 0 0 0 0 0 0 0 0 0 GPRESSURE: 422800 0 0 0 0 0 0 0 0 0 PRESSAVG: 422800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422800 0 0 0 0 0 0 0 0 0 ENERGY: 422800 236.5939 693.0415 287.6881 43.7719 -22752.6448 1532.3815 3.2092 0.0000 4423.3748 -15532.5839 318.8346 -15514.7110 -15512.9148 314.2665 PRESSURE: 422850 0 0 0 0 0 0 0 0 0 GPRESSURE: 422850 0 0 0 0 0 0 0 0 0 PRESSAVG: 422850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422850 0 0 0 0 0 0 0 0 0 ENERGY: 422850 238.3671 720.0588 299.5072 42.8968 -22851.4358 1597.2736 5.0135 0.0000 4416.1282 -15532.1906 318.3122 -15514.1056 -15513.1668 313.0920 PRESSURE: 422900 0 0 0 0 0 0 0 0 0 GPRESSURE: 422900 0 0 0 0 0 0 0 0 0 PRESSAVG: 422900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422900 0 0 0 0 0 0 0 0 0 ENERGY: 422900 237.6243 731.2528 290.6941 43.6988 -23054.4175 1769.7314 6.2820 0.0000 4444.3704 -15530.7636 320.3479 -15512.1936 -15513.0033 317.1978 PRESSURE: 422950 0 0 0 0 0 0 0 0 0 GPRESSURE: 422950 0 0 0 0 0 0 0 0 0 PRESSAVG: 422950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422950 0 0 0 0 0 0 0 0 0 ENERGY: 422950 241.1853 728.3322 298.1321 39.1178 -22846.9205 1640.2135 3.3743 0.0000 4365.9060 -15530.6592 314.6922 -15512.2084 -15512.3880 317.4024 PRESSURE: 423000 0 0 0 0 0 0 0 0 0 GPRESSURE: 423000 0 0 0 0 0 0 0 0 0 PRESSAVG: 423000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423000 0 0 0 0 0 0 0 0 0 TIMING: 423000 CPU: 60089.5, 0.142302/step Wall: 60155.1, 0.142283/step, 3.04327 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 423000 226.3211 689.4745 300.1439 46.5768 -22807.6597 1675.0970 4.5286 0.0000 4333.6410 -15531.8769 312.3666 -15513.7637 -15512.3510 313.4063 PRESSURE: 423050 0 0 0 0 0 0 0 0 0 GPRESSURE: 423050 0 0 0 0 0 0 0 0 0 PRESSAVG: 423050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423050 0 0 0 0 0 0 0 0 0 ENERGY: 423050 255.1149 722.3699 300.6661 45.7165 -22627.2815 1517.5512 6.6212 0.0000 4250.8781 -15528.3636 306.4011 -15509.3800 -15511.9664 311.2098 PRESSURE: 423100 0 0 0 0 0 0 0 0 0 GPRESSURE: 423100 0 0 0 0 0 0 0 0 0 PRESSAVG: 423100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423100 0 0 0 0 0 0 0 0 0 ENERGY: 423100 214.7832 719.1612 297.0807 43.9691 -22720.9889 1583.0606 3.8465 0.0000 4328.1518 -15530.9359 311.9709 -15512.8502 -15512.7465 310.4006 PRESSURE: 423150 0 0 0 0 0 0 0 0 0 GPRESSURE: 423150 0 0 0 0 0 0 0 0 0 PRESSAVG: 423150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423150 0 0 0 0 0 0 0 0 0 ENERGY: 423150 226.3535 732.1784 319.1681 46.7253 -22737.6520 1578.3127 3.5509 0.0000 4300.3200 -15531.0430 309.9648 -15512.7948 -15512.5315 310.3590 PRESSURE: 423200 0 0 0 0 0 0 0 0 0 GPRESSURE: 423200 0 0 0 0 0 0 0 0 0 PRESSAVG: 423200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423200 0 0 0 0 0 0 0 0 0 ENERGY: 423200 232.8067 723.1154 307.3406 38.4771 -22836.8734 1627.8027 5.4228 0.0000 4370.7317 -15531.1764 315.0401 -15512.6130 -15512.9937 312.3119 PRESSURE: 423250 0 0 0 0 0 0 0 0 0 GPRESSURE: 423250 0 0 0 0 0 0 0 0 0 PRESSAVG: 423250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423250 0 0 0 0 0 0 0 0 0 ENERGY: 423250 249.0298 691.4502 289.7565 42.6410 -22873.6245 1622.7792 3.7107 0.0000 4442.5606 -15531.6964 320.2175 -15513.3087 -15512.3399 315.4787 PRESSURE: 423300 0 0 0 0 0 0 0 0 0 GPRESSURE: 423300 0 0 0 0 0 0 0 0 0 PRESSAVG: 423300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423300 0 0 0 0 0 0 0 0 0 ENERGY: 423300 234.4842 731.3220 326.6381 41.3882 -23000.5679 1696.0359 1.6170 0.0000 4437.8523 -15531.2301 319.8781 -15512.6290 -15512.6391 318.9857 PRESSURE: 423350 0 0 0 0 0 0 0 0 0 GPRESSURE: 423350 0 0 0 0 0 0 0 0 0 PRESSAVG: 423350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423350 0 0 0 0 0 0 0 0 0 ENERGY: 423350 250.0484 687.3462 310.0758 43.5428 -22920.4744 1628.8993 3.5400 0.0000 4464.0968 -15532.9251 321.7698 -15514.7482 -15513.0535 317.8031 PRESSURE: 423400 0 0 0 0 0 0 0 0 0 GPRESSURE: 423400 0 0 0 0 0 0 0 0 0 PRESSAVG: 423400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423400 0 0 0 0 0 0 0 0 0 ENERGY: 423400 230.2916 706.6374 299.2343 48.2749 -22934.9100 1671.0598 4.2178 0.0000 4442.6798 -15532.5145 320.2261 -15514.3275 -15512.6155 317.6478 PRESSURE: 423450 0 0 0 0 0 0 0 0 0 GPRESSURE: 423450 0 0 0 0 0 0 0 0 0 PRESSAVG: 423450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423450 0 0 0 0 0 0 0 0 0 ENERGY: 423450 241.0863 668.8426 317.6298 45.7745 -22749.8450 1536.3109 3.7862 0.0000 4404.5604 -15531.8543 317.4784 -15513.6117 -15512.2950 317.1444 PRESSURE: 423500 0 0 0 0 0 0 0 0 0 GPRESSURE: 423500 0 0 0 0 0 0 0 0 0 PRESSAVG: 423500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423500 0 0 0 0 0 0 0 0 0 TIMING: 423500 CPU: 60160.6, 0.142276/step Wall: 60226.2, 0.142255/step, 3.02292 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 423500 213.0474 750.2619 311.4259 42.5414 -22733.2004 1472.7324 3.7068 0.0000 4407.9551 -15531.5296 317.7231 -15513.2609 -15512.4311 315.2449 PRESSURE: 423550 0 0 0 0 0 0 0 0 0 GPRESSURE: 423550 0 0 0 0 0 0 0 0 0 PRESSAVG: 423550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423550 0 0 0 0 0 0 0 0 0 ENERGY: 423550 241.7864 726.4052 298.8479 44.1873 -22774.4571 1549.2958 5.6517 0.0000 4376.8958 -15531.3870 315.4844 -15512.9382 -15512.6318 313.9037 PRESSURE: 423600 0 0 0 0 0 0 0 0 0 GPRESSURE: 423600 0 0 0 0 0 0 0 0 0 PRESSAVG: 423600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423600 0 0 0 0 0 0 0 0 0 ENERGY: 423600 243.9408 698.0862 283.7647 44.1696 -22850.3766 1649.1926 3.8718 0.0000 4396.1127 -15531.2383 316.8695 -15512.7296 -15512.6154 314.9407 PRESSURE: 423650 0 0 0 0 0 0 0 0 0 GPRESSURE: 423650 0 0 0 0 0 0 0 0 0 PRESSAVG: 423650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423650 0 0 0 0 0 0 0 0 0 ENERGY: 423650 239.2840 726.5453 303.3151 40.4175 -22851.3733 1621.0371 1.2634 0.0000 4387.8535 -15531.6574 316.2742 -15513.2164 -15512.5458 316.4979 PRESSURE: 423700 0 0 0 0 0 0 0 0 0 GPRESSURE: 423700 0 0 0 0 0 0 0 0 0 PRESSAVG: 423700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423700 0 0 0 0 0 0 0 0 0 ENERGY: 423700 230.4393 690.0749 298.0233 41.4598 -22826.4838 1593.5519 3.0898 0.0000 4438.9246 -15530.9202 319.9554 -15512.2725 -15512.7175 317.6336 PRESSURE: 423750 0 0 0 0 0 0 0 0 0 GPRESSURE: 423750 0 0 0 0 0 0 0 0 0 PRESSAVG: 423750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423750 0 0 0 0 0 0 0 0 0 ENERGY: 423750 239.0135 708.3605 292.3874 43.9752 -22876.3582 1618.6423 4.6949 0.0000 4438.0086 -15531.2759 319.8893 -15512.5446 -15512.7731 316.7255 PRESSURE: 423800 0 0 0 0 0 0 0 0 0 GPRESSURE: 423800 0 0 0 0 0 0 0 0 0 PRESSAVG: 423800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423800 0 0 0 0 0 0 0 0 0 ENERGY: 423800 232.7918 707.0774 311.2978 35.4955 -22809.1638 1585.5571 2.4636 0.0000 4403.7177 -15530.7629 317.4177 -15511.8352 -15512.3709 316.9438 PRESSURE: 423850 0 0 0 0 0 0 0 0 0 GPRESSURE: 423850 0 0 0 0 0 0 0 0 0 PRESSAVG: 423850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423850 0 0 0 0 0 0 0 0 0 ENERGY: 423850 231.0169 738.5746 296.6933 42.1583 -22770.6811 1604.9691 4.9182 0.0000 4321.3472 -15531.0034 311.4805 -15512.3769 -15512.2414 314.7403 PRESSURE: 423900 0 0 0 0 0 0 0 0 0 GPRESSURE: 423900 0 0 0 0 0 0 0 0 0 PRESSAVG: 423900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423900 0 0 0 0 0 0 0 0 0 ENERGY: 423900 242.3100 714.2975 307.4575 41.3800 -22720.5025 1495.9676 3.4756 0.0000 4383.7536 -15531.8607 315.9787 -15513.6418 -15512.0768 315.5341 PRESSURE: 423950 0 0 0 0 0 0 0 0 0 GPRESSURE: 423950 0 0 0 0 0 0 0 0 0 PRESSAVG: 423950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423950 0 0 0 0 0 0 0 0 0 ENERGY: 423950 236.7016 713.1715 305.9328 45.9684 -22955.1026 1658.9498 5.7251 0.0000 4457.3447 -15531.3087 321.2831 -15512.7413 -15512.5226 315.9660 PRESSURE: 424000 0 0 0 0 0 0 0 0 0 GPRESSURE: 424000 0 0 0 0 0 0 0 0 0 PRESSAVG: 424000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424000 0 0 0 0 0 0 0 0 0 TIMING: 424000 CPU: 60232.1, 0.142998/step Wall: 60297.7, 0.142978/step, 3.01843 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 424000 228.3252 706.0430 303.0292 46.2654 -22805.7489 1596.5588 4.4809 0.0000 4389.4301 -15531.6163 316.3878 -15513.0662 -15512.2880 317.1537 PRESSURE: 424050 0 0 0 0 0 0 0 0 0 GPRESSURE: 424050 0 0 0 0 0 0 0 0 0 PRESSAVG: 424050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424050 0 0 0 0 0 0 0 0 0 ENERGY: 424050 229.4971 762.0904 311.0985 40.7847 -22816.1274 1591.2479 5.4114 0.0000 4345.0633 -15530.9340 313.1899 -15511.9936 -15512.2743 316.4748 PRESSURE: 424100 0 0 0 0 0 0 0 0 0 GPRESSURE: 424100 0 0 0 0 0 0 0 0 0 PRESSAVG: 424100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424100 0 0 0 0 0 0 0 0 0 ENERGY: 424100 259.5170 705.5851 301.0628 38.4792 -22828.1285 1581.8661 1.3179 0.0000 4409.0379 -15531.2623 317.8012 -15512.6020 -15512.9002 315.2972 PRESSURE: 424150 0 0 0 0 0 0 0 0 0 GPRESSURE: 424150 0 0 0 0 0 0 0 0 0 PRESSAVG: 424150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424150 0 0 0 0 0 0 0 0 0 ENERGY: 424150 228.3555 734.2096 310.1056 46.4173 -22883.3282 1625.0163 2.8493 0.0000 4405.5170 -15530.8577 317.5474 -15512.1884 -15512.3215 315.6459 PRESSURE: 424200 0 0 0 0 0 0 0 0 0 GPRESSURE: 424200 0 0 0 0 0 0 0 0 0 PRESSAVG: 424200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424200 0 0 0 0 0 0 0 0 0 ENERGY: 424200 244.9656 746.7548 313.2778 44.1281 -22938.1023 1689.5856 8.6642 0.0000 4358.4352 -15532.2909 314.1537 -15513.9603 -15512.6555 316.9818 PRESSURE: 424250 0 0 0 0 0 0 0 0 0 GPRESSURE: 424250 0 0 0 0 0 0 0 0 0 PRESSAVG: 424250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424250 0 0 0 0 0 0 0 0 0 ENERGY: 424250 233.3492 728.3649 301.1113 40.0998 -22874.1528 1615.0991 4.3185 0.0000 4420.5218 -15531.2882 318.6289 -15512.6689 -15512.1420 316.4303 PRESSURE: 424300 0 0 0 0 0 0 0 0 0 GPRESSURE: 424300 0 0 0 0 0 0 0 0 0 PRESSAVG: 424300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424300 0 0 0 0 0 0 0 0 0 ENERGY: 424300 256.4926 712.4005 308.9787 42.5422 -22825.2043 1571.0172 4.5226 0.0000 4398.0633 -15531.1873 317.0101 -15512.7133 -15512.2421 316.3394 PRESSURE: 424350 0 0 0 0 0 0 0 0 0 GPRESSURE: 424350 0 0 0 0 0 0 0 0 0 PRESSAVG: 424350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424350 0 0 0 0 0 0 0 0 0 ENERGY: 424350 229.4247 721.3012 297.4860 43.6682 -22870.2596 1631.8918 3.1495 0.0000 4412.2594 -15531.0788 318.0334 -15512.4503 -15512.4495 315.0398 PRESSURE: 424400 0 0 0 0 0 0 0 0 0 GPRESSURE: 424400 0 0 0 0 0 0 0 0 0 PRESSAVG: 424400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424400 0 0 0 0 0 0 0 0 0 ENERGY: 424400 226.9290 741.4590 313.9744 45.6295 -22915.8589 1590.6453 5.3326 0.0000 4461.4042 -15530.4850 321.5757 -15511.6469 -15512.3935 318.1136 PRESSURE: 424450 0 0 0 0 0 0 0 0 0 GPRESSURE: 424450 0 0 0 0 0 0 0 0 0 PRESSAVG: 424450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424450 0 0 0 0 0 0 0 0 0 ENERGY: 424450 235.0609 717.0169 319.8201 43.2502 -22877.5961 1638.7796 4.2052 0.0000 4388.5149 -15530.9483 316.3219 -15512.2570 -15512.0465 316.9696 PRESSURE: 424500 0 0 0 0 0 0 0 0 0 GPRESSURE: 424500 0 0 0 0 0 0 0 0 0 PRESSAVG: 424500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424500 0 0 0 0 0 0 0 0 0 TIMING: 424500 CPU: 60303.4, 0.142684/step Wall: 60369.3, 0.143309/step, 3.00551 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 424500 245.4361 683.5113 307.3265 43.6935 -22775.3000 1564.3538 1.8433 0.0000 4396.5389 -15532.5967 316.9002 -15514.4984 -15512.7458 313.0566 PRESSURE: 424550 0 0 0 0 0 0 0 0 0 GPRESSURE: 424550 0 0 0 0 0 0 0 0 0 PRESSAVG: 424550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424550 0 0 0 0 0 0 0 0 0 ENERGY: 424550 247.7890 712.6834 302.2655 46.8833 -22759.1100 1589.5428 3.1547 0.0000 4326.2994 -15530.4918 311.8374 -15511.6840 -15512.4760 313.6523 PRESSURE: 424600 0 0 0 0 0 0 0 0 0 GPRESSURE: 424600 0 0 0 0 0 0 0 0 0 PRESSAVG: 424600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424600 0 0 0 0 0 0 0 0 0 ENERGY: 424600 228.7448 749.1647 305.8186 46.3466 -22872.0617 1634.0674 3.6223 0.0000 4373.8089 -15530.4885 315.2619 -15511.8557 -15512.1859 315.5282 PRESSURE: 424650 0 0 0 0 0 0 0 0 0 GPRESSURE: 424650 0 0 0 0 0 0 0 0 0 PRESSAVG: 424650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424650 0 0 0 0 0 0 0 0 0 ENERGY: 424650 239.7959 705.1845 313.8889 39.6708 -22735.6536 1522.8622 8.3912 0.0000 4375.2050 -15530.6552 315.3625 -15511.8993 -15512.5042 315.3896 PRESSURE: 424700 0 0 0 0 0 0 0 0 0 GPRESSURE: 424700 0 0 0 0 0 0 0 0 0 PRESSAVG: 424700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424700 0 0 0 0 0 0 0 0 0 ENERGY: 424700 237.8486 722.3181 310.8962 40.5113 -22827.0144 1593.3926 3.2437 0.0000 4387.5912 -15531.2128 316.2553 -15512.8115 -15511.6307 316.0062 PRESSURE: 424750 0 0 0 0 0 0 0 0 0 GPRESSURE: 424750 0 0 0 0 0 0 0 0 0 PRESSAVG: 424750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424750 0 0 0 0 0 0 0 0 0 ENERGY: 424750 233.4375 716.8886 305.4315 42.5290 -22872.6010 1624.5780 4.3084 0.0000 4414.1461 -15531.2818 318.1694 -15513.0728 -15511.8574 316.8073 PRESSURE: 424800 0 0 0 0 0 0 0 0 0 GPRESSURE: 424800 0 0 0 0 0 0 0 0 0 PRESSAVG: 424800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424800 0 0 0 0 0 0 0 0 0 ENERGY: 424800 256.8148 682.7967 300.5563 38.5817 -22710.8624 1529.5671 1.1521 0.0000 4370.1804 -15531.2133 315.0003 -15512.6717 -15512.5301 314.9890 PRESSURE: 424850 0 0 0 0 0 0 0 0 0 GPRESSURE: 424850 0 0 0 0 0 0 0 0 0 PRESSAVG: 424850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424850 0 0 0 0 0 0 0 0 0 ENERGY: 424850 230.9196 735.6061 311.1836 32.4775 -22713.8436 1554.7742 3.1488 0.0000 4315.2111 -15530.5228 311.0382 -15511.8106 -15512.2847 312.5310 PRESSURE: 424900 0 0 0 0 0 0 0 0 0 GPRESSURE: 424900 0 0 0 0 0 0 0 0 0 PRESSAVG: 424900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424900 0 0 0 0 0 0 0 0 0 ENERGY: 424900 241.4482 727.7555 281.6491 39.5023 -22793.3675 1579.9921 3.1849 0.0000 4388.4730 -15531.3625 316.3189 -15512.8993 -15512.6505 312.9695 PRESSURE: 424950 0 0 0 0 0 0 0 0 0 GPRESSURE: 424950 0 0 0 0 0 0 0 0 0 PRESSAVG: 424950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424950 0 0 0 0 0 0 0 0 0 ENERGY: 424950 224.1451 694.3581 296.2344 45.9700 -22722.5975 1520.8756 6.6435 0.0000 4404.0523 -15530.3185 317.4418 -15511.7527 -15511.8374 317.9410 PRESSURE: 425000 0 0 0 0 0 0 0 0 0 GPRESSURE: 425000 0 0 0 0 0 0 0 0 0 PRESSAVG: 425000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425000 0 0 0 0 0 0 0 0 0 TIMING: 425000 CPU: 60374.7, 0.142554/step Wall: 60440.6, 0.142534/step, 2.96946 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 425000 244.6608 744.6845 298.6842 48.3579 -22774.0063 1515.9035 1.6931 0.0000 4389.9862 -15530.0360 316.4279 -15511.4046 -15512.2661 315.8436 PRESSURE: 425050 0 0 0 0 0 0 0 0 0 GPRESSURE: 425050 0 0 0 0 0 0 0 0 0 PRESSAVG: 425050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425050 0 0 0 0 0 0 0 0 0 ENERGY: 425050 240.6933 705.9938 303.2627 48.9121 -22812.9660 1623.5747 3.2799 0.0000 4356.5968 -15530.6527 314.0212 -15512.2858 -15512.1545 314.1255 PRESSURE: 425100 0 0 0 0 0 0 0 0 0 GPRESSURE: 425100 0 0 0 0 0 0 0 0 0 PRESSAVG: 425100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425100 0 0 0 0 0 0 0 0 0 ENERGY: 425100 239.6901 707.8295 301.7389 45.2314 -22739.5487 1595.0515 2.7025 0.0000 4317.5822 -15529.7227 311.2091 -15511.1362 -15511.9006 315.6815 PRESSURE: 425150 0 0 0 0 0 0 0 0 0 GPRESSURE: 425150 0 0 0 0 0 0 0 0 0 PRESSAVG: 425150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425150 0 0 0 0 0 0 0 0 0 ENERGY: 425150 229.3994 716.5736 298.3456 44.0708 -22746.4504 1514.7640 2.0410 0.0000 4409.3185 -15531.9375 317.8214 -15514.0058 -15512.4389 313.9227 PRESSURE: 425200 0 0 0 0 0 0 0 0 0 GPRESSURE: 425200 0 0 0 0 0 0 0 0 0 PRESSAVG: 425200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425200 0 0 0 0 0 0 0 0 0 ENERGY: 425200 223.8905 710.0996 301.9838 49.4402 -22801.7573 1611.1263 2.5438 0.0000 4371.5414 -15531.1317 315.0984 -15512.9845 -15512.4403 316.2057 PRESSURE: 425250 0 0 0 0 0 0 0 0 0 GPRESSURE: 425250 0 0 0 0 0 0 0 0 0 PRESSAVG: 425250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425250 0 0 0 0 0 0 0 0 0 ENERGY: 425250 226.7351 693.1546 299.9012 35.7482 -22759.6233 1565.7232 3.1388 0.0000 4403.7646 -15531.4576 317.4211 -15513.5566 -15512.7672 314.7706 PRESSURE: 425300 0 0 0 0 0 0 0 0 0 GPRESSURE: 425300 0 0 0 0 0 0 0 0 0 PRESSAVG: 425300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425300 0 0 0 0 0 0 0 0 0 ENERGY: 425300 230.6881 712.5060 306.7998 38.9590 -22718.9768 1500.8767 5.4829 0.0000 4392.3969 -15531.2672 316.6017 -15513.3481 -15512.4835 314.0501 PRESSURE: 425350 0 0 0 0 0 0 0 0 0 GPRESSURE: 425350 0 0 0 0 0 0 0 0 0 PRESSAVG: 425350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425350 0 0 0 0 0 0 0 0 0 ENERGY: 425350 225.5151 706.4351 291.6586 42.8175 -22832.6169 1613.5973 5.0462 0.0000 4415.9134 -15531.6338 318.2967 -15513.6459 -15512.6792 314.0095 PRESSURE: 425400 0 0 0 0 0 0 0 0 0 GPRESSURE: 425400 0 0 0 0 0 0 0 0 0 PRESSAVG: 425400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425400 0 0 0 0 0 0 0 0 0 ENERGY: 425400 251.7251 707.2990 292.3371 39.7289 -22729.2885 1578.4208 4.5425 0.0000 4325.9176 -15529.3175 311.8099 -15510.8720 -15512.0661 315.2118 PRESSURE: 425450 0 0 0 0 0 0 0 0 0 GPRESSURE: 425450 0 0 0 0 0 0 0 0 0 PRESSAVG: 425450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425450 0 0 0 0 0 0 0 0 0 ENERGY: 425450 230.8058 706.4366 298.3485 42.8816 -22738.9493 1536.7210 5.4021 0.0000 4387.2355 -15531.1181 316.2297 -15513.1311 -15512.8002 313.5614 PRESSURE: 425500 0 0 0 0 0 0 0 0 0 GPRESSURE: 425500 0 0 0 0 0 0 0 0 0 PRESSAVG: 425500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425500 0 0 0 0 0 0 0 0 0 TIMING: 425500 CPU: 60446.2, 0.142894/step Wall: 60512.1, 0.142873/step, 2.95667 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 425500 240.2527 705.3369 306.3358 48.6071 -22908.3240 1632.7351 4.0053 0.0000 4439.7637 -15531.2874 320.0159 -15512.9925 -15512.9932 314.3642 PRESSURE: 425550 0 0 0 0 0 0 0 0 0 GPRESSURE: 425550 0 0 0 0 0 0 0 0 0 PRESSAVG: 425550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425550 0 0 0 0 0 0 0 0 0 ENERGY: 425550 220.4132 729.2596 303.9791 41.5479 -22784.1081 1549.1451 5.3253 0.0000 4403.6094 -15530.8284 317.4099 -15512.5501 -15512.4732 316.3961 PRESSURE: 425600 0 0 0 0 0 0 0 0 0 GPRESSURE: 425600 0 0 0 0 0 0 0 0 0 PRESSAVG: 425600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425600 0 0 0 0 0 0 0 0 0 ENERGY: 425600 237.5710 685.4015 298.2628 43.7932 -22764.1628 1546.8502 5.4939 0.0000 4416.0495 -15530.7407 318.3066 -15512.2762 -15512.7588 315.4697 PRESSURE: 425650 0 0 0 0 0 0 0 0 0 GPRESSURE: 425650 0 0 0 0 0 0 0 0 0 PRESSAVG: 425650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425650 0 0 0 0 0 0 0 0 0 ENERGY: 425650 236.1490 732.7237 298.5332 42.6854 -22838.6379 1590.1946 5.3525 0.0000 4402.6383 -15530.3610 317.3399 -15511.6463 -15512.7351 315.0936 PRESSURE: 425700 0 0 0 0 0 0 0 0 0 GPRESSURE: 425700 0 0 0 0 0 0 0 0 0 PRESSAVG: 425700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425700 0 0 0 0 0 0 0 0 0 ENERGY: 425700 230.0878 719.2270 305.2031 40.9892 -22826.8208 1663.5639 4.7402 0.0000 4332.6618 -15530.3478 312.2960 -15511.6678 -15512.6676 315.4092 PRESSURE: 425750 0 0 0 0 0 0 0 0 0 GPRESSURE: 425750 0 0 0 0 0 0 0 0 0 PRESSAVG: 425750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425750 0 0 0 0 0 0 0 0 0 ENERGY: 425750 224.4403 693.4357 295.9264 35.4704 -22885.1589 1673.2933 3.6141 0.0000 4427.5065 -15531.4722 319.1324 -15513.1967 -15512.4672 316.5661 PRESSURE: 425800 0 0 0 0 0 0 0 0 0 GPRESSURE: 425800 0 0 0 0 0 0 0 0 0 PRESSAVG: 425800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425800 0 0 0 0 0 0 0 0 0 ENERGY: 425800 232.1700 688.7301 308.0207 36.6944 -22914.9752 1722.5541 5.0272 0.0000 4391.5151 -15530.2636 316.5381 -15511.3079 -15512.8388 319.1495 PRESSURE: 425850 0 0 0 0 0 0 0 0 0 GPRESSURE: 425850 0 0 0 0 0 0 0 0 0 PRESSAVG: 425850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425850 0 0 0 0 0 0 0 0 0 ENERGY: 425850 223.9668 692.5698 299.1797 48.2248 -22900.9150 1674.5943 8.8000 0.0000 4420.9283 -15532.6513 318.6582 -15514.7134 -15512.6219 318.6436 PRESSURE: 425900 0 0 0 0 0 0 0 0 0 GPRESSURE: 425900 0 0 0 0 0 0 0 0 0 PRESSAVG: 425900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425900 0 0 0 0 0 0 0 0 0 ENERGY: 425900 235.1311 701.0941 294.8174 47.2922 -22799.5165 1637.7992 7.5323 0.0000 4343.3585 -15532.4917 313.0670 -15514.3630 -15512.7360 315.6785 PRESSURE: 425950 0 0 0 0 0 0 0 0 0 GPRESSURE: 425950 0 0 0 0 0 0 0 0 0 PRESSAVG: 425950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425950 0 0 0 0 0 0 0 0 0 ENERGY: 425950 239.4311 720.9994 297.9115 38.4184 -22691.0027 1574.0526 11.3053 0.0000 4279.4614 -15529.4231 308.4614 -15510.5418 -15512.2185 314.5584 PRESSURE: 426000 0 0 0 0 0 0 0 0 0 GPRESSURE: 426000 0 0 0 0 0 0 0 0 0 PRESSAVG: 426000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426000 0 0 0 0 0 0 0 0 0 TIMING: 426000 CPU: 60517.5, 0.142716/step Wall: 60583.4, 0.142696/step, 2.93319 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 426000 237.9619 698.7243 300.2873 44.1178 -22662.9270 1556.1131 2.1827 0.0000 4292.5287 -15531.0113 309.4032 -15512.7386 -15512.6152 310.8593 PRESSURE: 426050 0 0 0 0 0 0 0 0 0 GPRESSURE: 426050 0 0 0 0 0 0 0 0 0 PRESSAVG: 426050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426050 0 0 0 0 0 0 0 0 0 ENERGY: 426050 237.9930 715.5903 304.3339 49.3566 -22784.0513 1582.1927 3.1368 0.0000 4361.4987 -15529.9495 314.3746 -15511.3052 -15512.2864 312.6690 PRESSURE: 426100 0 0 0 0 0 0 0 0 0 GPRESSURE: 426100 0 0 0 0 0 0 0 0 0 PRESSAVG: 426100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426100 0 0 0 0 0 0 0 0 0 ENERGY: 426100 246.1760 724.1223 314.6322 41.9441 -22824.2983 1574.9108 4.2293 0.0000 4385.9924 -15532.2913 316.1401 -15514.5092 -15512.2845 315.1992 PRESSURE: 426150 0 0 0 0 0 0 0 0 0 GPRESSURE: 426150 0 0 0 0 0 0 0 0 0 PRESSAVG: 426150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426150 0 0 0 0 0 0 0 0 0 ENERGY: 426150 266.3542 699.7469 293.1953 42.3263 -22864.4101 1600.8053 5.5917 0.0000 4424.6000 -15531.7904 318.9229 -15513.5565 -15512.6489 314.7406 PRESSURE: 426200 0 0 0 0 0 0 0 0 0 GPRESSURE: 426200 0 0 0 0 0 0 0 0 0 PRESSAVG: 426200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426200 0 0 0 0 0 0 0 0 0 ENERGY: 426200 234.7974 713.7060 301.1092 42.3951 -22830.1967 1672.1474 5.7030 0.0000 4329.5948 -15530.7439 312.0749 -15512.1982 -15512.7525 311.7114 PRESSURE: 426250 0 0 0 0 0 0 0 0 0 GPRESSURE: 426250 0 0 0 0 0 0 0 0 0 PRESSAVG: 426250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426250 0 0 0 0 0 0 0 0 0 ENERGY: 426250 224.6471 731.0436 300.7572 43.0946 -22832.1657 1536.6165 7.5163 0.0000 4456.1130 -15532.3773 321.1943 -15514.1674 -15512.6299 315.2076 PRESSURE: 426300 0 0 0 0 0 0 0 0 0 GPRESSURE: 426300 0 0 0 0 0 0 0 0 0 PRESSAVG: 426300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426300 0 0 0 0 0 0 0 0 0 ENERGY: 426300 243.7753 684.9979 304.2574 39.3553 -22731.0485 1503.7226 12.1936 0.0000 4411.6263 -15531.1201 317.9877 -15512.5720 -15512.1811 315.0481 PRESSURE: 426350 0 0 0 0 0 0 0 0 0 GPRESSURE: 426350 0 0 0 0 0 0 0 0 0 PRESSAVG: 426350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426350 0 0 0 0 0 0 0 0 0 ENERGY: 426350 221.8140 756.8900 295.1728 37.3288 -22841.3440 1613.8535 5.4044 0.0000 4380.6713 -15530.2092 315.7565 -15511.1529 -15512.6634 316.2216 PRESSURE: 426400 0 0 0 0 0 0 0 0 0 GPRESSURE: 426400 0 0 0 0 0 0 0 0 0 PRESSAVG: 426400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426400 0 0 0 0 0 0 0 0 0 ENERGY: 426400 238.4894 703.5811 291.0979 44.6220 -22881.9436 1628.5794 9.1459 0.0000 4434.9075 -15531.5206 319.6658 -15512.9052 -15512.4266 317.3403 PRESSURE: 426450 0 0 0 0 0 0 0 0 0 GPRESSURE: 426450 0 0 0 0 0 0 0 0 0 PRESSAVG: 426450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426450 0 0 0 0 0 0 0 0 0 ENERGY: 426450 253.6601 687.3323 301.6214 46.1273 -22792.7105 1595.7177 3.7919 0.0000 4373.1569 -15531.3028 315.2149 -15512.4566 -15512.3675 316.1761 PRESSURE: 426500 0 0 0 0 0 0 0 0 0 GPRESSURE: 426500 0 0 0 0 0 0 0 0 0 PRESSAVG: 426500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426500 0 0 0 0 0 0 0 0 0 TIMING: 426500 CPU: 60588.7, 0.142342/step Wall: 60654.9, 0.142991/step, 2.91939 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 426500 245.5326 710.4249 315.1548 41.7857 -22731.6184 1530.0701 4.2517 0.0000 4352.7700 -15531.6285 313.7454 -15513.0152 -15512.3202 312.5405 PRESSURE: 426550 0 0 0 0 0 0 0 0 0 GPRESSURE: 426550 0 0 0 0 0 0 0 0 0 PRESSAVG: 426550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426550 0 0 0 0 0 0 0 0 0 ENERGY: 426550 235.2101 687.4115 301.0209 47.8941 -22840.3749 1625.2973 2.6459 0.0000 4408.8113 -15532.0838 317.7848 -15513.4729 -15512.6251 313.5668 PRESSURE: 426600 0 0 0 0 0 0 0 0 0 GPRESSURE: 426600 0 0 0 0 0 0 0 0 0 PRESSAVG: 426600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426600 0 0 0 0 0 0 0 0 0 ENERGY: 426600 235.5190 699.5551 297.6944 42.2649 -22805.7057 1604.9252 4.6520 0.0000 4388.2203 -15532.8749 316.3006 -15514.5648 -15512.5594 315.6277 PRESSURE: 426650 0 0 0 0 0 0 0 0 0 GPRESSURE: 426650 0 0 0 0 0 0 0 0 0 PRESSAVG: 426650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426650 0 0 0 0 0 0 0 0 0 ENERGY: 426650 264.3380 738.5465 301.9019 37.5534 -22716.9533 1538.6037 2.6740 0.0000 4304.0372 -15529.2987 310.2328 -15509.9309 -15512.2241 313.8127 PRESSURE: 426700 0 0 0 0 0 0 0 0 0 GPRESSURE: 426700 0 0 0 0 0 0 0 0 0 PRESSAVG: 426700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426700 0 0 0 0 0 0 0 0 0 ENERGY: 426700 235.6282 701.3300 295.8569 41.5062 -22831.6332 1636.8053 4.1482 0.0000 4385.0103 -15531.3481 316.0693 -15512.4278 -15512.4465 313.8117 PRESSURE: 426750 0 0 0 0 0 0 0 0 0 GPRESSURE: 426750 0 0 0 0 0 0 0 0 0 PRESSAVG: 426750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426750 0 0 0 0 0 0 0 0 0 ENERGY: 426750 243.6262 698.4429 297.2120 38.0053 -22803.1911 1622.2229 3.0254 0.0000 4369.4132 -15531.2432 314.9450 -15512.4214 -15512.1461 315.7143 PRESSURE: 426800 0 0 0 0 0 0 0 0 0 GPRESSURE: 426800 0 0 0 0 0 0 0 0 0 PRESSAVG: 426800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426800 0 0 0 0 0 0 0 0 0 ENERGY: 426800 225.8205 724.5647 281.1926 39.1873 -22690.5995 1589.5129 6.6389 0.0000 4292.5048 -15531.1778 309.4015 -15512.4134 -15512.4201 310.7384 PRESSURE: 426850 0 0 0 0 0 0 0 0 0 GPRESSURE: 426850 0 0 0 0 0 0 0 0 0 PRESSAVG: 426850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426850 0 0 0 0 0 0 0 0 0 ENERGY: 426850 251.6335 722.1782 302.5419 38.5969 -22769.3288 1569.1527 2.3635 0.0000 4350.8107 -15532.0515 313.6042 -15513.8218 -15512.3509 311.4382 PRESSURE: 426900 0 0 0 0 0 0 0 0 0 GPRESSURE: 426900 0 0 0 0 0 0 0 0 0 PRESSAVG: 426900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426900 0 0 0 0 0 0 0 0 0 ENERGY: 426900 228.8377 687.2421 294.2485 45.9071 -22777.3195 1652.2178 4.2714 0.0000 4332.5976 -15531.9974 312.2914 -15513.6240 -15512.8104 313.3415 PRESSURE: 426950 0 0 0 0 0 0 0 0 0 GPRESSURE: 426950 0 0 0 0 0 0 0 0 0 PRESSAVG: 426950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426950 0 0 0 0 0 0 0 0 0 ENERGY: 426950 261.7043 682.6840 289.2443 45.9719 -22852.6162 1650.2400 3.9313 0.0000 4388.4091 -15530.4313 316.3142 -15511.5575 -15512.5207 314.4677 PRESSURE: 427000 0 0 0 0 0 0 0 0 0 GPRESSURE: 427000 0 0 0 0 0 0 0 0 0 PRESSAVG: 427000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427000 0 0 0 0 0 0 0 0 0 TIMING: 427000 CPU: 60659.7, 0.142044/step Wall: 60725.9, 0.142023/step, 2.8799 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 427000 216.9243 704.6028 299.6074 41.2809 -22853.4073 1651.6997 8.2529 0.0000 4398.7419 -15532.2974 317.0590 -15514.0398 -15512.2837 315.8451 PRESSURE: 427050 0 0 0 0 0 0 0 0 0 GPRESSURE: 427050 0 0 0 0 0 0 0 0 0 PRESSAVG: 427050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427050 0 0 0 0 0 0 0 0 0 ENERGY: 427050 238.3439 721.8685 307.3647 39.5807 -22803.4178 1584.8096 3.1947 0.0000 4377.2071 -15531.0486 315.5068 -15512.1933 -15512.2952 316.3617 PRESSURE: 427100 0 0 0 0 0 0 0 0 0 GPRESSURE: 427100 0 0 0 0 0 0 0 0 0 PRESSAVG: 427100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427100 0 0 0 0 0 0 0 0 0 ENERGY: 427100 245.3983 741.3623 310.3276 35.9841 -22916.8879 1690.8589 7.3310 0.0000 4355.1439 -15530.4816 313.9165 -15511.3831 -15512.4298 315.7606 PRESSURE: 427150 0 0 0 0 0 0 0 0 0 GPRESSURE: 427150 0 0 0 0 0 0 0 0 0 PRESSAVG: 427150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427150 0 0 0 0 0 0 0 0 0 ENERGY: 427150 247.5733 722.3061 304.7935 48.0294 -22969.2093 1715.6162 6.8320 0.0000 4393.0472 -15531.0116 316.6486 -15512.2724 -15511.9180 316.2062 PRESSURE: 427200 0 0 0 0 0 0 0 0 0 GPRESSURE: 427200 0 0 0 0 0 0 0 0 0 PRESSAVG: 427200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427200 0 0 0 0 0 0 0 0 0 ENERGY: 427200 240.6703 709.3514 309.2786 44.1855 -22904.6776 1627.9799 5.9861 0.0000 4435.7151 -15531.5107 319.7240 -15513.1901 -15512.2492 319.0423 PRESSURE: 427250 0 0 0 0 0 0 0 0 0 GPRESSURE: 427250 0 0 0 0 0 0 0 0 0 PRESSAVG: 427250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427250 0 0 0 0 0 0 0 0 0 ENERGY: 427250 226.6303 737.6095 297.9191 44.3731 -22761.9092 1497.4383 8.6837 0.0000 4417.2663 -15531.9889 318.3943 -15513.8595 -15512.5449 316.6379 PRESSURE: 427300 0 0 0 0 0 0 0 0 0 GPRESSURE: 427300 0 0 0 0 0 0 0 0 0 PRESSAVG: 427300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427300 0 0 0 0 0 0 0 0 0 ENERGY: 427300 220.9523 737.5118 318.3158 48.0353 -22826.3730 1606.2968 3.4919 0.0000 4361.5443 -15530.2247 314.3778 -15511.2085 -15512.7512 315.2321 PRESSURE: 427350 0 0 0 0 0 0 0 0 0 GPRESSURE: 427350 0 0 0 0 0 0 0 0 0 PRESSAVG: 427350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427350 0 0 0 0 0 0 0 0 0 ENERGY: 427350 248.7140 694.0412 310.1268 31.0007 -22831.7136 1619.3271 7.7515 0.0000 4389.1867 -15531.5656 316.3703 -15513.1033 -15512.6629 314.5550 PRESSURE: 427400 0 0 0 0 0 0 0 0 0 GPRESSURE: 427400 0 0 0 0 0 0 0 0 0 PRESSAVG: 427400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427400 0 0 0 0 0 0 0 0 0 ENERGY: 427400 221.3590 710.1208 300.6271 49.0921 -22779.1849 1640.8486 7.1538 0.0000 4319.2205 -15530.7629 311.3272 -15512.1644 -15512.4078 312.8431 PRESSURE: 427450 0 0 0 0 0 0 0 0 0 GPRESSURE: 427450 0 0 0 0 0 0 0 0 0 PRESSAVG: 427450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427450 0 0 0 0 0 0 0 0 0 ENERGY: 427450 234.1265 738.6894 306.8562 35.7883 -22831.7523 1604.1606 11.1030 0.0000 4370.0344 -15530.9940 314.9898 -15512.4490 -15512.7502 314.9600 PRESSURE: 427500 0 0 0 0 0 0 0 0 0 GPRESSURE: 427500 0 0 0 0 0 0 0 0 0 PRESSAVG: 427500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427500 0 0 0 0 0 0 0 0 0 TIMING: 427500 CPU: 60730.6, 0.141726/step Wall: 60796.8, 0.141707/step, 2.85382 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 427500 247.9717 722.1304 304.2901 36.5145 -22909.7221 1688.0383 4.4270 0.0000 4374.7490 -15531.6012 315.3296 -15513.3390 -15512.2293 315.2620 PRESSURE: 427550 0 0 0 0 0 0 0 0 0 GPRESSURE: 427550 0 0 0 0 0 0 0 0 0 PRESSAVG: 427550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427550 0 0 0 0 0 0 0 0 0 ENERGY: 427550 215.6858 725.1356 284.9499 41.1095 -22766.7432 1580.0028 2.1622 0.0000 4386.4989 -15531.1985 316.1766 -15512.6351 -15512.4633 314.4086 PRESSURE: 427600 0 0 0 0 0 0 0 0 0 GPRESSURE: 427600 0 0 0 0 0 0 0 0 0 PRESSAVG: 427600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427600 0 0 0 0 0 0 0 0 0 ENERGY: 427600 227.1191 716.1490 306.9512 54.0805 -22879.9624 1637.7246 1.3799 0.0000 4406.0980 -15530.4602 317.5893 -15511.8294 -15511.8009 317.4508 PRESSURE: 427650 0 0 0 0 0 0 0 0 0 GPRESSURE: 427650 0 0 0 0 0 0 0 0 0 PRESSAVG: 427650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427650 0 0 0 0 0 0 0 0 0 ENERGY: 427650 234.1273 714.2099 290.0507 39.4899 -22873.4236 1649.4878 2.7462 0.0000 4412.2276 -15531.0841 318.0311 -15512.4615 -15513.0728 317.9659 PRESSURE: 427700 0 0 0 0 0 0 0 0 0 GPRESSURE: 427700 0 0 0 0 0 0 0 0 0 PRESSAVG: 427700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427700 0 0 0 0 0 0 0 0 0 ENERGY: 427700 237.5945 689.1026 290.0102 39.7796 -22972.5939 1695.6153 4.5864 0.0000 4483.1483 -15532.7568 323.1430 -15514.7340 -15513.1982 317.3027 PRESSURE: 427750 0 0 0 0 0 0 0 0 0 GPRESSURE: 427750 0 0 0 0 0 0 0 0 0 PRESSAVG: 427750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427750 0 0 0 0 0 0 0 0 0 ENERGY: 427750 264.2312 718.7457 301.0042 38.8459 -22884.6860 1664.5473 4.1343 0.0000 4361.9560 -15531.2214 314.4075 -15512.9146 -15512.3281 314.4337 PRESSURE: 427800 0 0 0 0 0 0 0 0 0 GPRESSURE: 427800 0 0 0 0 0 0 0 0 0 PRESSAVG: 427800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427800 0 0 0 0 0 0 0 0 0 ENERGY: 427800 229.3327 715.0443 297.0916 43.2107 -22937.8618 1708.9700 3.3854 0.0000 4410.1802 -15530.6468 317.8835 -15512.3400 -15511.9251 315.6901 PRESSURE: 427850 0 0 0 0 0 0 0 0 0 GPRESSURE: 427850 0 0 0 0 0 0 0 0 0 PRESSAVG: 427850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427850 0 0 0 0 0 0 0 0 0 ENERGY: 427850 255.9258 696.8096 298.3416 38.7019 -22760.4631 1543.9461 2.2866 0.0000 4392.5711 -15531.8805 316.6142 -15513.6985 -15512.7760 313.1328 PRESSURE: 427900 0 0 0 0 0 0 0 0 0 GPRESSURE: 427900 0 0 0 0 0 0 0 0 0 PRESSAVG: 427900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427900 0 0 0 0 0 0 0 0 0 ENERGY: 427900 214.7054 692.6381 311.2409 37.9599 -22872.9859 1713.5725 4.0908 0.0000 4366.7438 -15532.0347 314.7526 -15513.8453 -15512.5577 315.3573 PRESSURE: 427950 0 0 0 0 0 0 0 0 0 GPRESSURE: 427950 0 0 0 0 0 0 0 0 0 PRESSAVG: 427950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427950 0 0 0 0 0 0 0 0 0 ENERGY: 427950 243.5189 683.5029 313.9277 31.8038 -22823.4142 1663.9001 2.4891 0.0000 4353.4438 -15530.8280 313.7940 -15512.3327 -15512.2355 316.1074 PRESSURE: 428000 0 0 0 0 0 0 0 0 0 GPRESSURE: 428000 0 0 0 0 0 0 0 0 0 PRESSAVG: 428000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428000 0 0 0 0 0 0 0 0 0 TIMING: 428000 CPU: 60801.6, 0.14209/step Wall: 60867.8, 0.142071/step, 2.84142 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 428000 242.1074 691.9441 306.3795 39.7229 -22849.0697 1663.4075 6.5676 0.0000 4367.4390 -15531.5016 314.8027 -15513.2184 -15512.7460 315.7286 PRESSURE: 428050 0 0 0 0 0 0 0 0 0 GPRESSURE: 428050 0 0 0 0 0 0 0 0 0 PRESSAVG: 428050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428050 0 0 0 0 0 0 0 0 0 ENERGY: 428050 213.0330 725.8780 287.7755 36.0460 -22723.6309 1615.1564 6.9172 0.0000 4308.8834 -15529.9415 310.5821 -15511.4575 -15511.7207 312.6215 PRESSURE: 428100 0 0 0 0 0 0 0 0 0 GPRESSURE: 428100 0 0 0 0 0 0 0 0 0 PRESSAVG: 428100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428100 0 0 0 0 0 0 0 0 0 ENERGY: 428100 225.6151 718.0075 309.9222 37.3078 -22758.1854 1588.3268 7.7615 0.0000 4340.7708 -15530.4739 312.8805 -15511.7602 -15512.5866 314.4621 PRESSURE: 428150 0 0 0 0 0 0 0 0 0 GPRESSURE: 428150 0 0 0 0 0 0 0 0 0 PRESSAVG: 428150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428150 0 0 0 0 0 0 0 0 0 ENERGY: 428150 228.6991 719.9013 305.8873 42.8761 -22746.7741 1589.7068 5.3000 0.0000 4323.9928 -15530.4107 311.6712 -15511.8012 -15512.4916 313.9395 PRESSURE: 428200 0 0 0 0 0 0 0 0 0 GPRESSURE: 428200 0 0 0 0 0 0 0 0 0 PRESSAVG: 428200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428200 0 0 0 0 0 0 0 0 0 ENERGY: 428200 242.3044 697.8353 303.2736 41.3133 -22876.8552 1708.0836 2.9420 0.0000 4350.7802 -15530.3228 313.6020 -15511.8937 -15512.4625 313.7894 PRESSURE: 428250 0 0 0 0 0 0 0 0 0 GPRESSURE: 428250 0 0 0 0 0 0 0 0 0 PRESSAVG: 428250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428250 0 0 0 0 0 0 0 0 0 ENERGY: 428250 233.4006 738.7927 305.9162 35.3402 -22940.2351 1674.5715 10.4653 0.0000 4412.1377 -15529.6108 318.0246 -15510.6577 -15512.5879 316.3541 PRESSURE: 428300 0 0 0 0 0 0 0 0 0 GPRESSURE: 428300 0 0 0 0 0 0 0 0 0 PRESSAVG: 428300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428300 0 0 0 0 0 0 0 0 0 ENERGY: 428300 227.5772 726.7148 304.9711 50.0458 -22865.3241 1630.1383 8.2272 0.0000 4387.5578 -15530.0920 316.2529 -15511.3037 -15512.2352 317.1610 PRESSURE: 428350 0 0 0 0 0 0 0 0 0 GPRESSURE: 428350 0 0 0 0 0 0 0 0 0 PRESSAVG: 428350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428350 0 0 0 0 0 0 0 0 0 ENERGY: 428350 237.5256 655.3866 303.7327 46.0931 -22750.2288 1530.3929 5.6241 0.0000 4438.8157 -15532.6580 319.9475 -15514.7806 -15512.4866 316.0088 PRESSURE: 428400 0 0 0 0 0 0 0 0 0 GPRESSURE: 428400 0 0 0 0 0 0 0 0 0 PRESSAVG: 428400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428400 0 0 0 0 0 0 0 0 0 ENERGY: 428400 254.1491 726.9665 298.2933 37.6064 -22910.5782 1649.0180 5.4731 0.0000 4408.0874 -15530.9845 317.7326 -15512.4958 -15512.0526 315.2232 PRESSURE: 428450 0 0 0 0 0 0 0 0 0 GPRESSURE: 428450 0 0 0 0 0 0 0 0 0 PRESSAVG: 428450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428450 0 0 0 0 0 0 0 0 0 ENERGY: 428450 227.4578 710.0136 307.9230 43.4305 -22876.0273 1583.4802 4.3792 0.0000 4466.3497 -15532.9933 321.9322 -15515.0812 -15512.5853 315.8767 PRESSURE: 428500 0 0 0 0 0 0 0 0 0 GPRESSURE: 428500 0 0 0 0 0 0 0 0 0 PRESSAVG: 428500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428500 0 0 0 0 0 0 0 0 0 TIMING: 428500 CPU: 60872.8, 0.142288/step Wall: 60939.3, 0.142931/step, 2.83877 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 428500 245.4904 678.5685 284.1837 42.9068 -22755.1303 1553.8609 4.7864 0.0000 4413.2442 -15532.0893 318.1043 -15514.0255 -15512.1079 315.9102 PRESSURE: 428550 0 0 0 0 0 0 0 0 0 GPRESSURE: 428550 0 0 0 0 0 0 0 0 0 PRESSAVG: 428550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428550 0 0 0 0 0 0 0 0 0 ENERGY: 428550 229.7921 721.7377 302.3188 42.3724 -22693.8729 1501.0642 1.7812 0.0000 4363.2083 -15531.5982 314.4978 -15513.5584 -15512.4116 315.1529 PRESSURE: 428600 0 0 0 0 0 0 0 0 0 GPRESSURE: 428600 0 0 0 0 0 0 0 0 0 PRESSAVG: 428600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428600 0 0 0 0 0 0 0 0 0 ENERGY: 428600 232.8358 727.7323 295.7370 43.0877 -22850.8785 1594.3480 5.8587 0.0000 4420.3916 -15530.8875 318.6195 -15512.6358 -15512.5143 313.5057 PRESSURE: 428650 0 0 0 0 0 0 0 0 0 GPRESSURE: 428650 0 0 0 0 0 0 0 0 0 PRESSAVG: 428650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428650 0 0 0 0 0 0 0 0 0 ENERGY: 428650 230.4767 682.2728 293.5835 39.5852 -22765.5935 1539.6437 2.7579 0.0000 4445.3291 -15531.9445 320.4170 -15514.1057 -15512.4601 317.1067 PRESSURE: 428700 0 0 0 0 0 0 0 0 0 GPRESSURE: 428700 0 0 0 0 0 0 0 0 0 PRESSAVG: 428700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428700 0 0 0 0 0 0 0 0 0 ENERGY: 428700 251.1860 684.2766 293.2236 41.9676 -22797.1223 1605.2310 6.3877 0.0000 4383.1793 -15531.6705 315.9373 -15513.4475 -15512.8404 315.4204 PRESSURE: 428750 0 0 0 0 0 0 0 0 0 GPRESSURE: 428750 0 0 0 0 0 0 0 0 0 PRESSAVG: 428750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428750 0 0 0 0 0 0 0 0 0 ENERGY: 428750 254.7005 727.7084 305.8422 41.1606 -22943.3179 1698.8487 2.2350 0.0000 4382.1079 -15530.7147 315.8601 -15512.0916 -15512.3918 318.9114 PRESSURE: 428800 0 0 0 0 0 0 0 0 0 GPRESSURE: 428800 0 0 0 0 0 0 0 0 0 PRESSAVG: 428800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428800 0 0 0 0 0 0 0 0 0 ENERGY: 428800 226.9835 740.7176 289.2085 43.7767 -22841.9252 1622.5361 6.5667 0.0000 4382.4470 -15529.6891 315.8845 -15510.9311 -15512.0082 319.0914 PRESSURE: 428850 0 0 0 0 0 0 0 0 0 GPRESSURE: 428850 0 0 0 0 0 0 0 0 0 PRESSAVG: 428850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428850 0 0 0 0 0 0 0 0 0 ENERGY: 428850 266.6148 686.4054 304.1423 37.0463 -22681.6191 1535.2526 2.1608 0.0000 4318.8447 -15531.1522 311.3001 -15513.1898 -15512.2726 315.8450 PRESSURE: 428900 0 0 0 0 0 0 0 0 0 GPRESSURE: 428900 0 0 0 0 0 0 0 0 0 PRESSAVG: 428900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428900 0 0 0 0 0 0 0 0 0 ENERGY: 428900 242.9200 698.1727 286.1282 36.6993 -22724.1777 1595.0394 4.0767 0.0000 4330.5810 -15530.5605 312.1460 -15512.1912 -15512.4264 313.8111 PRESSURE: 428950 0 0 0 0 0 0 0 0 0 GPRESSURE: 428950 0 0 0 0 0 0 0 0 0 PRESSAVG: 428950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428950 0 0 0 0 0 0 0 0 0 ENERGY: 428950 235.6308 709.3293 304.8321 49.8202 -22854.4260 1633.0896 5.7812 0.0000 4384.6573 -15531.2855 316.0438 -15513.1394 -15512.5485 314.8777 PRESSURE: 429000 0 0 0 0 0 0 0 0 0 GPRESSURE: 429000 0 0 0 0 0 0 0 0 0 PRESSAVG: 429000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429000 0 0 0 0 0 0 0 0 0 TIMING: 429000 CPU: 60943.8, 0.14211/step Wall: 61010.3, 0.142099/step, 2.80252 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 429000 219.7107 730.9370 307.0954 42.3747 -22764.5123 1558.3909 7.0531 0.0000 4368.5815 -15530.3692 314.8851 -15511.7929 -15512.6013 315.9039 PRESSURE: 429050 0 0 0 0 0 0 0 0 0 GPRESSURE: 429050 0 0 0 0 0 0 0 0 0 PRESSAVG: 429050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429050 0 0 0 0 0 0 0 0 0 ENERGY: 429050 240.7530 726.5658 302.3858 41.5852 -22727.8607 1512.7240 4.5450 0.0000 4369.7350 -15529.5670 314.9682 -15510.7536 -15512.0717 318.4481 PRESSURE: 429100 0 0 0 0 0 0 0 0 0 GPRESSURE: 429100 0 0 0 0 0 0 0 0 0 PRESSAVG: 429100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429100 0 0 0 0 0 0 0 0 0 ENERGY: 429100 252.2705 738.4489 284.5704 35.8480 -22830.6215 1608.6492 6.9635 0.0000 4373.5873 -15530.2837 315.2459 -15511.6802 -15512.3369 315.1733 PRESSURE: 429150 0 0 0 0 0 0 0 0 0 GPRESSURE: 429150 0 0 0 0 0 0 0 0 0 PRESSAVG: 429150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429150 0 0 0 0 0 0 0 0 0 ENERGY: 429150 228.3994 730.5713 289.0851 40.0820 -22727.6654 1521.6254 6.6625 0.0000 4379.6790 -15531.5607 315.6850 -15513.4508 -15512.4451 314.4800 PRESSURE: 429200 0 0 0 0 0 0 0 0 0 GPRESSURE: 429200 0 0 0 0 0 0 0 0 0 PRESSAVG: 429200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429200 0 0 0 0 0 0 0 0 0 ENERGY: 429200 273.3197 709.0273 286.8852 36.7031 -22768.4401 1595.7858 6.7548 0.0000 4330.4847 -15529.4794 312.1391 -15510.7001 -15512.1052 315.0467 PRESSURE: 429250 0 0 0 0 0 0 0 0 0 GPRESSURE: 429250 0 0 0 0 0 0 0 0 0 PRESSAVG: 429250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429250 0 0 0 0 0 0 0 0 0 ENERGY: 429250 235.7154 708.7694 281.2062 42.1700 -22789.1034 1551.6497 8.8828 0.0000 4429.8474 -15530.8626 319.3011 -15512.1802 -15512.9418 315.1444 PRESSURE: 429300 0 0 0 0 0 0 0 0 0 GPRESSURE: 429300 0 0 0 0 0 0 0 0 0 PRESSAVG: 429300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429300 0 0 0 0 0 0 0 0 0 ENERGY: 429300 233.1279 684.7786 288.2068 46.4763 -22934.5913 1690.8689 3.8520 0.0000 4456.4518 -15530.8290 321.2187 -15512.2518 -15512.1098 318.8351 PRESSURE: 429350 0 0 0 0 0 0 0 0 0 GPRESSURE: 429350 0 0 0 0 0 0 0 0 0 PRESSAVG: 429350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429350 0 0 0 0 0 0 0 0 0 ENERGY: 429350 239.5055 715.8137 295.7693 37.2615 -22821.5722 1628.3187 2.9850 0.0000 4371.3700 -15530.5484 315.0861 -15512.2277 -15511.8887 317.9837 PRESSURE: 429400 0 0 0 0 0 0 0 0 0 GPRESSURE: 429400 0 0 0 0 0 0 0 0 0 PRESSAVG: 429400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429400 0 0 0 0 0 0 0 0 0 ENERGY: 429400 232.8420 705.3998 286.5838 44.3599 -22797.7156 1631.9846 6.3039 0.0000 4359.6596 -15530.5818 314.2420 -15512.2722 -15512.3184 312.9234 PRESSURE: 429450 0 0 0 0 0 0 0 0 0 GPRESSURE: 429450 0 0 0 0 0 0 0 0 0 PRESSAVG: 429450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429450 0 0 0 0 0 0 0 0 0 ENERGY: 429450 219.4274 698.2366 288.9337 40.1275 -22744.6774 1548.5235 7.4579 0.0000 4410.9739 -15530.9969 317.9407 -15512.7371 -15512.4335 316.5931 PRESSURE: 429500 0 0 0 0 0 0 0 0 0 GPRESSURE: 429500 0 0 0 0 0 0 0 0 0 PRESSAVG: 429500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429500 0 0 0 0 0 0 0 0 0 TIMING: 429500 CPU: 61014.8, 0.142036/step Wall: 61081.3, 0.142016/step, 2.78114 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 429500 242.7438 689.7759 288.9471 32.2435 -22724.6827 1576.1873 4.6112 0.0000 4360.2751 -15529.8988 314.2864 -15511.5857 -15512.1579 314.8413 PRESSURE: 429550 0 0 0 0 0 0 0 0 0 GPRESSURE: 429550 0 0 0 0 0 0 0 0 0 PRESSAVG: 429550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429550 0 0 0 0 0 0 0 0 0 ENERGY: 429550 232.6863 710.2237 285.3760 41.9561 -22693.0069 1507.2500 6.3224 0.0000 4379.4532 -15529.7391 315.6687 -15511.4860 -15511.8366 315.4543 PRESSURE: 429600 0 0 0 0 0 0 0 0 0 GPRESSURE: 429600 0 0 0 0 0 0 0 0 0 PRESSAVG: 429600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429600 0 0 0 0 0 0 0 0 0 ENERGY: 429600 222.7452 718.1100 308.1377 36.6904 -22780.6508 1592.6068 4.8183 0.0000 4366.7692 -15530.7732 314.7545 -15512.6132 -15512.3766 315.5098 PRESSURE: 429650 0 0 0 0 0 0 0 0 0 GPRESSURE: 429650 0 0 0 0 0 0 0 0 0 PRESSAVG: 429650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429650 0 0 0 0 0 0 0 0 0 ENERGY: 429650 245.8938 694.0443 292.5371 40.5246 -22802.8344 1622.0830 4.7257 0.0000 4372.6559 -15530.3700 315.1788 -15512.1429 -15512.4079 314.5318 PRESSURE: 429700 0 0 0 0 0 0 0 0 0 GPRESSURE: 429700 0 0 0 0 0 0 0 0 0 PRESSAVG: 429700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429700 0 0 0 0 0 0 0 0 0 ENERGY: 429700 235.9933 723.4352 279.4678 42.1637 -22782.4645 1528.0012 5.2924 0.0000 4438.0460 -15530.0649 319.8920 -15511.7099 -15512.2968 314.4457 PRESSURE: 429750 0 0 0 0 0 0 0 0 0 GPRESSURE: 429750 0 0 0 0 0 0 0 0 0 PRESSAVG: 429750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429750 0 0 0 0 0 0 0 0 0 ENERGY: 429750 225.8302 745.0260 299.5934 31.5489 -22745.2098 1536.5763 3.6414 0.0000 4372.6153 -15530.3782 315.1758 -15512.1378 -15512.3014 316.4252 PRESSURE: 429800 0 0 0 0 0 0 0 0 0 GPRESSURE: 429800 0 0 0 0 0 0 0 0 0 PRESSAVG: 429800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429800 0 0 0 0 0 0 0 0 0 ENERGY: 429800 246.9817 714.7360 288.0385 35.4425 -22859.0253 1666.2092 3.2675 0.0000 4374.1316 -15530.2184 315.2851 -15511.8242 -15512.2237 315.5998 PRESSURE: 429850 0 0 0 0 0 0 0 0 0 GPRESSURE: 429850 0 0 0 0 0 0 0 0 0 PRESSAVG: 429850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429850 0 0 0 0 0 0 0 0 0 ENERGY: 429850 233.5541 704.4104 286.3928 51.3854 -22722.0386 1601.2223 2.0997 0.0000 4310.4975 -15532.4764 310.6984 -15515.2241 -15512.0327 316.0158 PRESSURE: 429900 0 0 0 0 0 0 0 0 0 GPRESSURE: 429900 0 0 0 0 0 0 0 0 0 PRESSAVG: 429900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429900 0 0 0 0 0 0 0 0 0 ENERGY: 429900 259.0590 672.3353 297.2240 36.6466 -22723.2586 1482.7911 3.7301 0.0000 4439.9195 -15531.5532 320.0271 -15513.6456 -15512.6179 313.3744 PRESSURE: 429950 0 0 0 0 0 0 0 0 0 GPRESSURE: 429950 0 0 0 0 0 0 0 0 0 PRESSAVG: 429950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429950 0 0 0 0 0 0 0 0 0 ENERGY: 429950 234.0067 684.8315 305.1495 43.6962 -22884.1165 1672.3092 6.2429 0.0000 4406.6635 -15531.2168 317.6300 -15513.0439 -15512.7379 314.2444 PRESSURE: 430000 0 0 0 0 0 0 0 0 0 GPRESSURE: 430000 0 0 0 0 0 0 0 0 0 PRESSAVG: 430000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430000 0 0 0 0 0 0 0 0 0 TIMING: 430000 CPU: 61085.9, 0.142024/step Wall: 61152.3, 0.142005/step, 2.7612 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 430000 213.5593 717.5885 299.9235 42.9125 -22736.8762 1589.5207 3.9659 0.0000 4338.8286 -15530.5772 312.7405 -15512.2472 -15512.3087 313.9775 PRESSURE: 430050 0 0 0 0 0 0 0 0 0 GPRESSURE: 430050 0 0 0 0 0 0 0 0 0 PRESSAVG: 430050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430050 0 0 0 0 0 0 0 0 0 ENERGY: 430050 226.3500 702.8848 308.2947 41.1378 -22977.0403 1739.9951 1.1866 0.0000 4426.0150 -15531.1763 319.0249 -15513.3441 -15511.7452 317.1445 PRESSURE: 430100 0 0 0 0 0 0 0 0 0 GPRESSURE: 430100 0 0 0 0 0 0 0 0 0 PRESSAVG: 430100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430100 0 0 0 0 0 0 0 0 0 ENERGY: 430100 237.6290 712.6873 303.3698 43.7056 -22822.9867 1598.2061 6.4671 0.0000 4391.7181 -15529.2038 316.5528 -15510.8554 -15512.0989 317.4990 PRESSURE: 430150 0 0 0 0 0 0 0 0 0 GPRESSURE: 430150 0 0 0 0 0 0 0 0 0 PRESSAVG: 430150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430150 0 0 0 0 0 0 0 0 0 ENERGY: 430150 242.1546 718.5493 298.8200 42.4859 -22772.7113 1607.5700 7.7539 0.0000 4326.4118 -15528.9659 311.8455 -15510.8626 -15511.9713 317.3460 PRESSURE: 430200 0 0 0 0 0 0 0 0 0 GPRESSURE: 430200 0 0 0 0 0 0 0 0 0 PRESSAVG: 430200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430200 0 0 0 0 0 0 0 0 0 ENERGY: 430200 236.6131 690.4040 296.9773 45.5285 -22771.7139 1571.0210 10.0497 0.0000 4390.1845 -15530.9358 316.4422 -15513.3119 -15512.3457 313.9951 PRESSURE: 430250 0 0 0 0 0 0 0 0 0 GPRESSURE: 430250 0 0 0 0 0 0 0 0 0 PRESSAVG: 430250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430250 0 0 0 0 0 0 0 0 0 ENERGY: 430250 242.7142 676.0614 309.4205 39.8532 -22755.2281 1634.4278 6.0358 0.0000 4316.8479 -15529.8672 311.1562 -15511.7011 -15512.3010 314.8805 PRESSURE: 430300 0 0 0 0 0 0 0 0 0 GPRESSURE: 430300 0 0 0 0 0 0 0 0 0 PRESSAVG: 430300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430300 0 0 0 0 0 0 0 0 0 ENERGY: 430300 253.4874 674.0787 290.8446 44.0660 -22748.3804 1619.6629 6.3631 0.0000 4331.0898 -15528.7879 312.1827 -15510.3991 -15512.1880 312.7719 PRESSURE: 430350 0 0 0 0 0 0 0 0 0 GPRESSURE: 430350 0 0 0 0 0 0 0 0 0 PRESSAVG: 430350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430350 0 0 0 0 0 0 0 0 0 ENERGY: 430350 218.1920 737.2517 299.5010 47.9765 -22705.2033 1526.6095 6.9427 0.0000 4338.4293 -15530.3005 312.7117 -15512.2203 -15512.3274 315.9707 PRESSURE: 430400 0 0 0 0 0 0 0 0 0 GPRESSURE: 430400 0 0 0 0 0 0 0 0 0 PRESSAVG: 430400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430400 0 0 0 0 0 0 0 0 0 ENERGY: 430400 247.8978 675.9231 298.9136 38.2175 -22765.0704 1626.4472 2.8405 0.0000 4343.7336 -15531.0969 313.0941 -15513.4097 -15512.4852 310.7237 PRESSURE: 430450 0 0 0 0 0 0 0 0 0 GPRESSURE: 430450 0 0 0 0 0 0 0 0 0 PRESSAVG: 430450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430450 0 0 0 0 0 0 0 0 0 ENERGY: 430450 245.7783 672.7744 304.8851 49.5086 -22873.3192 1638.7823 4.2861 0.0000 4427.7617 -15529.5427 319.1508 -15511.0500 -15512.4626 314.8122 PRESSURE: 430500 0 0 0 0 0 0 0 0 0 GPRESSURE: 430500 0 0 0 0 0 0 0 0 0 PRESSAVG: 430500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430500 0 0 0 0 0 0 0 0 0 TIMING: 430500 CPU: 61156.9, 0.142088/step Wall: 61223.7, 0.142731/step, 2.7555 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 430500 238.0795 674.0595 298.8194 39.9942 -22895.0420 1694.3869 1.7674 0.0000 4417.9735 -15529.9616 318.4452 -15511.6304 -15512.3305 318.7897 PRESSURE: 430550 0 0 0 0 0 0 0 0 0 GPRESSURE: 430550 0 0 0 0 0 0 0 0 0 PRESSAVG: 430550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430550 0 0 0 0 0 0 0 0 0 ENERGY: 430550 245.3363 700.4319 293.5252 50.1490 -22694.4741 1522.6043 1.4467 0.0000 4350.8569 -15530.1237 313.6075 -15511.9575 -15512.3244 315.9304 PRESSURE: 430600 0 0 0 0 0 0 0 0 0 GPRESSURE: 430600 0 0 0 0 0 0 0 0 0 PRESSAVG: 430600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430600 0 0 0 0 0 0 0 0 0 ENERGY: 430600 244.8079 703.4888 290.2189 41.1102 -22696.2060 1563.2149 4.2942 0.0000 4318.8003 -15530.2708 311.2969 -15512.2390 -15512.1861 314.2484 PRESSURE: 430650 0 0 0 0 0 0 0 0 0 GPRESSURE: 430650 0 0 0 0 0 0 0 0 0 PRESSAVG: 430650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430650 0 0 0 0 0 0 0 0 0 ENERGY: 430650 243.5306 688.5664 292.7352 39.3601 -22792.9105 1609.3281 6.0956 0.0000 4382.4352 -15530.8593 315.8837 -15512.9296 -15512.7707 314.1847 PRESSURE: 430700 0 0 0 0 0 0 0 0 0 GPRESSURE: 430700 0 0 0 0 0 0 0 0 0 PRESSAVG: 430700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430700 0 0 0 0 0 0 0 0 0 ENERGY: 430700 247.9279 732.6372 277.1581 40.6936 -22790.1248 1594.7705 5.0128 0.0000 4363.4498 -15528.4750 314.5152 -15509.9076 -15511.9625 316.6560 PRESSURE: 430750 0 0 0 0 0 0 0 0 0 GPRESSURE: 430750 0 0 0 0 0 0 0 0 0 PRESSAVG: 430750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430750 0 0 0 0 0 0 0 0 0 ENERGY: 430750 243.0611 690.9790 282.9029 40.2963 -22874.4163 1672.7287 8.7575 0.0000 4404.0278 -15531.6629 317.4400 -15513.8887 -15512.6371 315.9111 PRESSURE: 430800 0 0 0 0 0 0 0 0 0 GPRESSURE: 430800 0 0 0 0 0 0 0 0 0 PRESSAVG: 430800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430800 0 0 0 0 0 0 0 0 0 ENERGY: 430800 242.3616 687.9315 300.3079 43.2697 -22844.8511 1653.9515 5.8030 0.0000 4380.1575 -15531.0684 315.7195 -15513.0502 -15512.2701 314.7449 PRESSURE: 430850 0 0 0 0 0 0 0 0 0 GPRESSURE: 430850 0 0 0 0 0 0 0 0 0 PRESSAVG: 430850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430850 0 0 0 0 0 0 0 0 0 ENERGY: 430850 237.1008 693.3671 287.9667 43.3212 -22803.1769 1669.8459 5.4923 0.0000 4335.3540 -15530.7290 312.4901 -15512.7638 -15511.7835 315.2569 PRESSURE: 430900 0 0 0 0 0 0 0 0 0 GPRESSURE: 430900 0 0 0 0 0 0 0 0 0 PRESSAVG: 430900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430900 0 0 0 0 0 0 0 0 0 ENERGY: 430900 228.7237 718.6821 283.3145 44.0082 -22720.1374 1580.2946 2.0663 0.0000 4332.3763 -15530.6717 312.2754 -15512.7925 -15512.2974 313.6196 PRESSURE: 430950 0 0 0 0 0 0 0 0 0 GPRESSURE: 430950 0 0 0 0 0 0 0 0 0 PRESSAVG: 430950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430950 0 0 0 0 0 0 0 0 0 ENERGY: 430950 246.0084 721.5119 284.7674 46.2784 -22623.9686 1497.4593 2.3338 0.0000 4297.0630 -15528.5465 309.7301 -15509.8196 -15512.4487 315.3179 PRESSURE: 431000 0 0 0 0 0 0 0 0 0 GPRESSURE: 431000 0 0 0 0 0 0 0 0 0 PRESSAVG: 431000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431000 0 0 0 0 0 0 0 0 0 TIMING: 431000 CPU: 61228, 0.14213/step Wall: 61294.7, 0.142112/step, 2.72382 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 431000 213.8065 679.1369 289.4641 41.5424 -22773.1814 1624.3588 2.2025 0.0000 4391.2067 -15531.4635 316.5159 -15513.5224 -15512.5910 313.9106 PRESSURE: 431050 0 0 0 0 0 0 0 0 0 GPRESSURE: 431050 0 0 0 0 0 0 0 0 0 PRESSAVG: 431050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431050 0 0 0 0 0 0 0 0 0 ENERGY: 431050 245.5667 718.5484 283.6970 38.3970 -22762.4209 1576.0916 8.6349 0.0000 4361.4874 -15529.9979 314.3737 -15511.7200 -15512.2980 314.0130 PRESSURE: 431100 0 0 0 0 0 0 0 0 0 GPRESSURE: 431100 0 0 0 0 0 0 0 0 0 PRESSAVG: 431100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431100 0 0 0 0 0 0 0 0 0 ENERGY: 431100 228.6604 689.0125 261.6002 35.6957 -22882.9246 1701.7026 5.2931 0.0000 4427.6450 -15533.3151 319.1424 -15515.8491 -15512.5948 314.8285 PRESSURE: 431150 0 0 0 0 0 0 0 0 0 GPRESSURE: 431150 0 0 0 0 0 0 0 0 0 PRESSAVG: 431150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431150 0 0 0 0 0 0 0 0 0 ENERGY: 431150 226.0336 699.2360 294.4203 42.1039 -22706.8288 1571.9081 2.3718 0.0000 4340.1312 -15530.6239 312.8344 -15512.4226 -15512.0877 316.7203 PRESSURE: 431200 0 0 0 0 0 0 0 0 0 GPRESSURE: 431200 0 0 0 0 0 0 0 0 0 PRESSAVG: 431200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431200 0 0 0 0 0 0 0 0 0 ENERGY: 431200 222.7677 700.4114 271.6456 42.1587 -22555.0309 1384.2086 3.0028 0.0000 4400.4910 -15530.3450 317.1851 -15512.3906 -15511.9074 311.1858 PRESSURE: 431250 0 0 0 0 0 0 0 0 0 GPRESSURE: 431250 0 0 0 0 0 0 0 0 0 PRESSAVG: 431250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431250 0 0 0 0 0 0 0 0 0 ENERGY: 431250 231.7262 711.0170 288.1529 44.4327 -22607.6018 1438.1194 3.2311 0.0000 4360.3312 -15530.5914 314.2904 -15512.7232 -15512.1918 311.9155 PRESSURE: 431300 0 0 0 0 0 0 0 0 0 GPRESSURE: 431300 0 0 0 0 0 0 0 0 0 PRESSAVG: 431300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431300 0 0 0 0 0 0 0 0 0 ENERGY: 431300 258.0083 698.7672 294.9831 43.2323 -22764.2589 1561.5438 7.7538 0.0000 4369.9592 -15530.0113 314.9844 -15511.6741 -15512.4911 314.6453 PRESSURE: 431350 0 0 0 0 0 0 0 0 0 GPRESSURE: 431350 0 0 0 0 0 0 0 0 0 PRESSAVG: 431350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431350 0 0 0 0 0 0 0 0 0 ENERGY: 431350 238.4621 672.6345 302.0688 41.2072 -22797.9368 1657.9725 8.3375 0.0000 4347.0302 -15530.2241 313.3317 -15511.8547 -15512.1852 314.4188 PRESSURE: 431400 0 0 0 0 0 0 0 0 0 GPRESSURE: 431400 0 0 0 0 0 0 0 0 0 PRESSAVG: 431400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431400 0 0 0 0 0 0 0 0 0 ENERGY: 431400 210.9968 709.8156 303.1693 40.9457 -22814.6074 1574.4110 5.8256 0.0000 4438.5002 -15530.9433 319.9248 -15512.7338 -15512.3357 314.4925 PRESSURE: 431450 0 0 0 0 0 0 0 0 0 GPRESSURE: 431450 0 0 0 0 0 0 0 0 0 PRESSAVG: 431450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431450 0 0 0 0 0 0 0 0 0 ENERGY: 431450 232.0230 725.9242 280.0740 37.0480 -22757.5490 1604.3183 4.4540 0.0000 4345.1460 -15528.5615 313.1959 -15509.6074 -15512.3065 316.9834 PRESSURE: 431500 0 0 0 0 0 0 0 0 0 GPRESSURE: 431500 0 0 0 0 0 0 0 0 0 PRESSAVG: 431500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431500 0 0 0 0 0 0 0 0 0 TIMING: 431500 CPU: 61299.1, 0.142196/step Wall: 61365.8, 0.142176/step, 2.7053 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 431500 231.6509 693.4371 283.2505 41.1492 -22836.7639 1613.6956 5.9724 0.0000 4436.7905 -15530.8176 319.8016 -15512.4241 -15512.0111 317.3831 PRESSURE: 431550 0 0 0 0 0 0 0 0 0 GPRESSURE: 431550 0 0 0 0 0 0 0 0 0 PRESSAVG: 431550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431550 0 0 0 0 0 0 0 0 0 ENERGY: 431550 253.0795 737.1000 289.4864 30.9710 -22768.0872 1564.9600 3.3585 0.0000 4359.7871 -15529.3448 314.2512 -15510.9581 -15511.7896 314.9567 PRESSURE: 431600 0 0 0 0 0 0 0 0 0 GPRESSURE: 431600 0 0 0 0 0 0 0 0 0 PRESSAVG: 431600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431600 0 0 0 0 0 0 0 0 0 ENERGY: 431600 245.3086 704.4121 289.3686 46.1127 -22764.7795 1557.5632 4.5454 0.0000 4388.1024 -15529.3664 316.2921 -15510.9600 -15512.1853 315.3023 PRESSURE: 431650 0 0 0 0 0 0 0 0 0 GPRESSURE: 431650 0 0 0 0 0 0 0 0 0 PRESSAVG: 431650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431650 0 0 0 0 0 0 0 0 0 ENERGY: 431650 256.4515 658.3493 305.3805 42.4974 -22925.3848 1734.1173 2.3113 0.0000 4395.5998 -15530.6777 316.8325 -15512.5626 -15512.2401 318.9310 PRESSURE: 431700 0 0 0 0 0 0 0 0 0 GPRESSURE: 431700 0 0 0 0 0 0 0 0 0 PRESSAVG: 431700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431700 0 0 0 0 0 0 0 0 0 ENERGY: 431700 235.9141 709.6776 279.7928 47.2105 -22795.1972 1590.2146 3.6778 0.0000 4397.7056 -15531.0042 316.9843 -15512.9385 -15512.0954 317.3340 PRESSURE: 431750 0 0 0 0 0 0 0 0 0 GPRESSURE: 431750 0 0 0 0 0 0 0 0 0 PRESSAVG: 431750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431750 0 0 0 0 0 0 0 0 0 ENERGY: 431750 228.3059 709.8329 282.4440 37.5994 -22768.3335 1527.1214 4.0717 0.0000 4448.1151 -15530.8432 320.6178 -15512.6449 -15512.1280 319.1493 PRESSURE: 431800 0 0 0 0 0 0 0 0 0 GPRESSURE: 431800 0 0 0 0 0 0 0 0 0 PRESSAVG: 431800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431800 0 0 0 0 0 0 0 0 0 ENERGY: 431800 234.0649 696.7115 297.5532 55.6804 -22843.9529 1654.5779 2.4617 0.0000 4371.9834 -15530.9199 315.1303 -15512.7164 -15512.0220 316.6396 PRESSURE: 431850 0 0 0 0 0 0 0 0 0 GPRESSURE: 431850 0 0 0 0 0 0 0 0 0 PRESSAVG: 431850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431850 0 0 0 0 0 0 0 0 0 ENERGY: 431850 234.6028 735.6862 303.1515 43.4674 -22787.6843 1609.5176 5.5637 0.0000 4326.6775 -15529.0176 311.8647 -15510.0738 -15512.3812 316.7676 PRESSURE: 431900 0 0 0 0 0 0 0 0 0 GPRESSURE: 431900 0 0 0 0 0 0 0 0 0 PRESSAVG: 431900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431900 0 0 0 0 0 0 0 0 0 ENERGY: 431900 222.3892 749.1280 302.1241 35.1206 -22789.1978 1577.9715 2.5175 0.0000 4370.2956 -15529.6513 315.0086 -15510.8198 -15512.5015 313.9820 PRESSURE: 431950 0 0 0 0 0 0 0 0 0 GPRESSURE: 431950 0 0 0 0 0 0 0 0 0 PRESSAVG: 431950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431950 0 0 0 0 0 0 0 0 0 ENERGY: 431950 235.7535 690.4954 293.7007 35.5503 -22872.3678 1655.6012 6.6618 0.0000 4422.9966 -15531.6083 318.8073 -15513.1677 -15512.9211 313.7121 PRESSURE: 432000 0 0 0 0 0 0 0 0 0 GPRESSURE: 432000 0 0 0 0 0 0 0 0 0 PRESSAVG: 432000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432000 0 0 0 0 0 0 0 0 0 TIMING: 432000 CPU: 61370.5, 0.142858/step Wall: 61437.2, 0.142838/step, 2.69805 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 432000 234.1386 710.8169 296.4624 39.0971 -22601.2548 1461.2659 4.8201 0.0000 4325.3008 -15529.3530 311.7654 -15510.3760 -15512.1432 315.0485 PRESSURE: 432050 0 0 0 0 0 0 0 0 0 GPRESSURE: 432050 0 0 0 0 0 0 0 0 0 PRESSAVG: 432050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432050 0 0 0 0 0 0 0 0 0 ENERGY: 432050 239.1070 701.3576 296.1455 36.2085 -22662.6405 1560.4817 7.8973 0.0000 4292.3144 -15529.1285 309.3878 -15510.1614 -15511.8730 313.1326 PRESSURE: 432100 0 0 0 0 0 0 0 0 0 GPRESSURE: 432100 0 0 0 0 0 0 0 0 0 PRESSAVG: 432100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432100 0 0 0 0 0 0 0 0 0 ENERGY: 432100 223.3515 739.3040 285.4851 51.8918 -22733.4308 1550.0496 3.2289 0.0000 4348.1399 -15531.9800 313.4117 -15513.8531 -15512.5186 313.4826 PRESSURE: 432150 0 0 0 0 0 0 0 0 0 GPRESSURE: 432150 0 0 0 0 0 0 0 0 0 PRESSAVG: 432150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432150 0 0 0 0 0 0 0 0 0 ENERGY: 432150 266.8696 688.7067 290.7477 42.6674 -22849.3680 1595.3268 2.6486 0.0000 4431.6384 -15530.7628 319.4302 -15512.2007 -15512.3596 315.6403 PRESSURE: 432200 0 0 0 0 0 0 0 0 0 GPRESSURE: 432200 0 0 0 0 0 0 0 0 0 PRESSAVG: 432200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432200 0 0 0 0 0 0 0 0 0 ENERGY: 432200 218.4258 690.5145 282.2737 47.0302 -22717.4661 1588.4464 7.1825 0.0000 4352.3037 -15531.2892 313.7118 -15512.7593 -15512.6453 313.7497 PRESSURE: 432250 0 0 0 0 0 0 0 0 0 GPRESSURE: 432250 0 0 0 0 0 0 0 0 0 PRESSAVG: 432250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432250 0 0 0 0 0 0 0 0 0 ENERGY: 432250 228.6822 736.2579 280.5501 36.9261 -22661.7749 1541.1128 5.3259 0.0000 4302.3227 -15530.5972 310.1092 -15511.9439 -15512.2208 311.2317 PRESSURE: 432300 0 0 0 0 0 0 0 0 0 GPRESSURE: 432300 0 0 0 0 0 0 0 0 0 PRESSAVG: 432300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432300 0 0 0 0 0 0 0 0 0 ENERGY: 432300 233.6003 715.1839 284.7950 37.7513 -22700.5716 1486.1139 11.2754 0.0000 4400.1504 -15531.7015 317.1606 -15513.7962 -15511.8929 310.8787 PRESSURE: 432350 0 0 0 0 0 0 0 0 0 GPRESSURE: 432350 0 0 0 0 0 0 0 0 0 PRESSAVG: 432350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432350 0 0 0 0 0 0 0 0 0 ENERGY: 432350 226.0168 689.9184 280.1092 37.5333 -22815.8523 1584.8048 9.4865 0.0000 4455.6103 -15532.3731 321.1581 -15514.5581 -15512.6302 312.6934 PRESSURE: 432400 0 0 0 0 0 0 0 0 0 GPRESSURE: 432400 0 0 0 0 0 0 0 0 0 PRESSAVG: 432400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432400 0 0 0 0 0 0 0 0 0 ENERGY: 432400 226.8520 719.9618 293.3250 39.5179 -22676.7518 1541.1673 4.9305 0.0000 4320.6397 -15530.3575 311.4295 -15512.1758 -15511.8040 313.5472 PRESSURE: 432450 0 0 0 0 0 0 0 0 0 GPRESSURE: 432450 0 0 0 0 0 0 0 0 0 PRESSAVG: 432450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432450 0 0 0 0 0 0 0 0 0 ENERGY: 432450 244.7054 724.4079 295.6472 35.5823 -22737.1980 1615.3556 3.5324 0.0000 4289.0326 -15528.9346 309.1512 -15510.1827 -15512.0154 312.3919 PRESSURE: 432500 0 0 0 0 0 0 0 0 0 GPRESSURE: 432500 0 0 0 0 0 0 0 0 0 PRESSAVG: 432500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432500 0 0 0 0 0 0 0 0 0 TIMING: 432500 CPU: 61441.2, 0.141339/step Wall: 61508.2, 0.141978/step, 2.66208 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 432500 246.6106 659.0802 302.1779 40.0992 -22832.2828 1698.4719 8.9417 0.0000 4345.7615 -15531.1397 313.2402 -15513.0432 -15512.0712 313.1606 PRESSURE: 432550 0 0 0 0 0 0 0 0 0 GPRESSURE: 432550 0 0 0 0 0 0 0 0 0 PRESSAVG: 432550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432550 0 0 0 0 0 0 0 0 0 ENERGY: 432550 231.0834 711.3331 314.2494 35.9481 -22986.0854 1774.1998 4.8279 0.0000 4384.6525 -15529.7911 316.0435 -15511.0791 -15512.2225 315.9322 PRESSURE: 432600 0 0 0 0 0 0 0 0 0 GPRESSURE: 432600 0 0 0 0 0 0 0 0 0 PRESSAVG: 432600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432600 0 0 0 0 0 0 0 0 0 ENERGY: 432600 221.7319 736.4251 311.7753 44.4044 -22767.8834 1572.2285 7.9237 0.0000 4342.8516 -15530.5430 313.0305 -15512.2391 -15512.1966 314.2672 PRESSURE: 432650 0 0 0 0 0 0 0 0 0 GPRESSURE: 432650 0 0 0 0 0 0 0 0 0 PRESSAVG: 432650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432650 0 0 0 0 0 0 0 0 0 ENERGY: 432650 237.0737 694.5723 290.6740 42.4600 -22863.5562 1706.5995 4.7270 0.0000 4357.1632 -15530.2865 314.0621 -15511.5783 -15512.5491 312.1701 PRESSURE: 432700 0 0 0 0 0 0 0 0 0 GPRESSURE: 432700 0 0 0 0 0 0 0 0 0 PRESSAVG: 432700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432700 0 0 0 0 0 0 0 0 0 ENERGY: 432700 220.8737 717.1630 302.0230 36.4210 -22845.1152 1635.6223 3.0374 0.0000 4399.7177 -15530.2570 317.1294 -15511.4108 -15512.0989 315.0706 PRESSURE: 432750 0 0 0 0 0 0 0 0 0 GPRESSURE: 432750 0 0 0 0 0 0 0 0 0 PRESSAVG: 432750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432750 0 0 0 0 0 0 0 0 0 ENERGY: 432750 225.0877 728.1701 300.6907 43.5456 -22784.0884 1562.5673 2.6290 0.0000 4390.9477 -15530.4504 316.4972 -15511.8372 -15512.1672 316.4699 PRESSURE: 432800 0 0 0 0 0 0 0 0 0 GPRESSURE: 432800 0 0 0 0 0 0 0 0 0 PRESSAVG: 432800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432800 0 0 0 0 0 0 0 0 0 ENERGY: 432800 219.2055 718.6645 296.1048 45.7170 -22806.0146 1605.5772 1.8694 0.0000 4389.5563 -15529.3199 316.3969 -15510.4159 -15511.7778 314.8137 PRESSURE: 432850 0 0 0 0 0 0 0 0 0 GPRESSURE: 432850 0 0 0 0 0 0 0 0 0 PRESSAVG: 432850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432850 0 0 0 0 0 0 0 0 0 ENERGY: 432850 243.0124 688.5077 303.9940 43.9804 -22817.7394 1568.2324 0.5028 0.0000 4436.2401 -15533.2696 319.7619 -15515.8260 -15512.2249 315.9706 PRESSURE: 432900 0 0 0 0 0 0 0 0 0 GPRESSURE: 432900 0 0 0 0 0 0 0 0 0 PRESSAVG: 432900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432900 0 0 0 0 0 0 0 0 0 ENERGY: 432900 253.7358 685.1237 303.6808 44.4517 -22675.5376 1566.5509 4.8508 0.0000 4287.3622 -15529.7818 309.0308 -15511.3458 -15512.1966 314.6032 PRESSURE: 432950 0 0 0 0 0 0 0 0 0 GPRESSURE: 432950 0 0 0 0 0 0 0 0 0 PRESSAVG: 432950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432950 0 0 0 0 0 0 0 0 0 ENERGY: 432950 239.3451 705.3745 302.8558 37.5291 -22865.0984 1671.0934 3.9026 0.0000 4374.1063 -15530.8917 315.2833 -15512.6661 -15512.7783 311.5415 PRESSURE: 433000 0 0 0 0 0 0 0 0 0 GPRESSURE: 433000 0 0 0 0 0 0 0 0 0 PRESSAVG: 433000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433000 0 0 0 0 0 0 0 0 0 TIMING: 433000 CPU: 61512, 0.14176/step Wall: 61579.1, 0.141755/step, 2.63823 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 433000 235.7409 718.8495 312.2068 41.4063 -22859.4054 1641.5537 3.1459 0.0000 4376.7113 -15529.7910 315.4711 -15511.5548 -15511.9593 313.7129 PRESSURE: 433050 0 0 0 0 0 0 0 0 0 GPRESSURE: 433050 0 0 0 0 0 0 0 0 0 PRESSAVG: 433050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433050 0 0 0 0 0 0 0 0 0 ENERGY: 433050 235.7412 703.8631 294.3059 35.5949 -22813.7917 1639.8051 5.0293 0.0000 4367.5265 -15531.9257 314.8090 -15514.4265 -15512.2554 313.0951 PRESSURE: 433100 0 0 0 0 0 0 0 0 0 GPRESSURE: 433100 0 0 0 0 0 0 0 0 0 PRESSAVG: 433100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433100 0 0 0 0 0 0 0 0 0 ENERGY: 433100 210.9186 717.9943 310.8700 40.5167 -22755.8309 1594.3421 4.8559 0.0000 4344.9942 -15531.3390 313.1849 -15513.4664 -15512.2565 313.8543 PRESSURE: 433150 0 0 0 0 0 0 0 0 0 GPRESSURE: 433150 0 0 0 0 0 0 0 0 0 PRESSAVG: 433150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433150 0 0 0 0 0 0 0 0 0 ENERGY: 433150 247.0798 738.7515 299.1301 41.6867 -22762.3066 1606.6590 2.6293 0.0000 4297.4952 -15528.8750 309.7612 -15510.4153 -15511.8663 310.5411 PRESSURE: 433200 0 0 0 0 0 0 0 0 0 GPRESSURE: 433200 0 0 0 0 0 0 0 0 0 PRESSAVG: 433200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433200 0 0 0 0 0 0 0 0 0 ENERGY: 433200 226.1535 747.1408 313.6912 43.6761 -22764.1123 1547.4219 4.8245 0.0000 4351.1603 -15530.0441 313.6294 -15511.5006 -15512.3612 313.6250 PRESSURE: 433250 0 0 0 0 0 0 0 0 0 GPRESSURE: 433250 0 0 0 0 0 0 0 0 0 PRESSAVG: 433250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433250 0 0 0 0 0 0 0 0 0 ENERGY: 433250 235.6807 741.0233 292.9254 43.1483 -22936.8293 1699.8299 5.3947 0.0000 4388.8190 -15530.0081 316.3438 -15511.5383 -15512.0370 313.5228 PRESSURE: 433300 0 0 0 0 0 0 0 0 0 GPRESSURE: 433300 0 0 0 0 0 0 0 0 0 PRESSAVG: 433300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433300 0 0 0 0 0 0 0 0 0 ENERGY: 433300 239.1722 700.7478 290.6134 38.6346 -22795.4804 1607.3753 4.3415 0.0000 4384.7078 -15529.8878 316.0475 -15511.4933 -15511.9612 316.3889 PRESSURE: 433350 0 0 0 0 0 0 0 0 0 GPRESSURE: 433350 0 0 0 0 0 0 0 0 0 PRESSAVG: 433350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433350 0 0 0 0 0 0 0 0 0 ENERGY: 433350 226.8588 686.1413 303.8908 40.5898 -22702.1219 1537.9908 3.7973 0.0000 4371.6772 -15531.1759 315.1082 -15513.3674 -15511.9325 314.4364 PRESSURE: 433400 0 0 0 0 0 0 0 0 0 GPRESSURE: 433400 0 0 0 0 0 0 0 0 0 PRESSAVG: 433400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433400 0 0 0 0 0 0 0 0 0 ENERGY: 433400 230.7191 723.7692 308.2466 31.3357 -22733.1817 1595.3114 3.6432 0.0000 4310.5764 -15529.5802 310.7041 -15511.1764 -15512.1301 311.6095 PRESSURE: 433450 0 0 0 0 0 0 0 0 0 GPRESSURE: 433450 0 0 0 0 0 0 0 0 0 PRESSAVG: 433450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433450 0 0 0 0 0 0 0 0 0 ENERGY: 433450 220.4266 688.8397 296.8048 38.7294 -22788.6102 1639.6674 3.9937 0.0000 4369.7634 -15530.3851 314.9703 -15512.1984 -15512.0437 313.5677 PRESSURE: 433500 0 0 0 0 0 0 0 0 0 GPRESSURE: 433500 0 0 0 0 0 0 0 0 0 PRESSAVG: 433500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433500 0 0 0 0 0 0 0 0 0 TIMING: 433500 CPU: 61583, 0.14191/step Wall: 61650.1, 0.141889/step, 2.621 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 433500 241.1863 701.0858 309.6254 36.3649 -22663.8829 1519.7230 6.7960 0.0000 4318.9378 -15530.1637 311.3068 -15511.8877 -15511.9098 313.1215 PRESSURE: 433550 0 0 0 0 0 0 0 0 0 GPRESSURE: 433550 0 0 0 0 0 0 0 0 0 PRESSAVG: 433550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433550 0 0 0 0 0 0 0 0 0 ENERGY: 433550 227.0569 666.5125 304.1995 41.3430 -22823.9452 1678.5491 3.8172 0.0000 4370.8032 -15531.6637 315.0452 -15513.7322 -15512.4123 312.7438 PRESSURE: 433600 0 0 0 0 0 0 0 0 0 GPRESSURE: 433600 0 0 0 0 0 0 0 0 0 PRESSAVG: 433600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433600 0 0 0 0 0 0 0 0 0 ENERGY: 433600 254.6981 717.3914 299.3082 36.6069 -22655.8062 1527.7975 3.8757 0.0000 4286.1649 -15529.9634 308.9445 -15511.7194 -15511.8541 314.6136 PRESSURE: 433650 0 0 0 0 0 0 0 0 0 GPRESSURE: 433650 0 0 0 0 0 0 0 0 0 PRESSAVG: 433650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433650 0 0 0 0 0 0 0 0 0 ENERGY: 433650 229.5810 690.7572 299.1943 40.3260 -22772.7395 1601.4457 2.3910 0.0000 4378.4734 -15530.5709 315.5981 -15512.2148 -15512.2210 313.1695 PRESSURE: 433700 0 0 0 0 0 0 0 0 0 GPRESSURE: 433700 0 0 0 0 0 0 0 0 0 PRESSAVG: 433700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433700 0 0 0 0 0 0 0 0 0 ENERGY: 433700 233.3951 686.2474 284.7764 33.9538 -22680.1396 1543.8122 2.2986 0.0000 4365.1694 -15530.4867 314.6391 -15512.2445 -15512.0888 313.4768 PRESSURE: 433750 0 0 0 0 0 0 0 0 0 GPRESSURE: 433750 0 0 0 0 0 0 0 0 0 PRESSAVG: 433750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433750 0 0 0 0 0 0 0 0 0 ENERGY: 433750 229.0630 702.7700 297.4491 39.3504 -22626.2547 1441.9493 3.7427 0.0000 4380.6243 -15531.3060 315.7531 -15513.1268 -15512.5682 312.9865 PRESSURE: 433800 0 0 0 0 0 0 0 0 0 GPRESSURE: 433800 0 0 0 0 0 0 0 0 0 PRESSAVG: 433800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433800 0 0 0 0 0 0 0 0 0 ENERGY: 433800 236.6615 704.4072 281.4546 41.8509 -22683.6394 1487.3672 2.8334 0.0000 4398.5780 -15530.4865 317.0472 -15512.1893 -15511.9628 314.6139 PRESSURE: 433850 0 0 0 0 0 0 0 0 0 GPRESSURE: 433850 0 0 0 0 0 0 0 0 0 PRESSAVG: 433850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433850 0 0 0 0 0 0 0 0 0 ENERGY: 433850 240.2254 715.8981 314.5417 42.1733 -22869.8355 1665.0475 5.3263 0.0000 4356.6220 -15530.0013 314.0231 -15511.6615 -15511.8883 314.6097 PRESSURE: 433900 0 0 0 0 0 0 0 0 0 GPRESSURE: 433900 0 0 0 0 0 0 0 0 0 PRESSAVG: 433900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433900 0 0 0 0 0 0 0 0 0 ENERGY: 433900 229.5437 673.6836 289.9820 35.2203 -22703.8958 1587.8814 3.5156 0.0000 4352.9061 -15531.1632 313.7552 -15513.1487 -15512.3182 313.9353 PRESSURE: 433950 0 0 0 0 0 0 0 0 0 GPRESSURE: 433950 0 0 0 0 0 0 0 0 0 PRESSAVG: 433950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433950 0 0 0 0 0 0 0 0 0 ENERGY: 433950 245.2689 692.8277 298.9658 40.0320 -22762.2167 1609.2652 3.0974 0.0000 4342.8063 -15529.9535 313.0272 -15511.6953 -15511.8131 311.7041 PRESSURE: 434000 0 0 0 0 0 0 0 0 0 GPRESSURE: 434000 0 0 0 0 0 0 0 0 0 PRESSAVG: 434000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434000 0 0 0 0 0 0 0 0 0 TIMING: 434000 CPU: 61654.1, 0.142232/step Wall: 61721.2, 0.142213/step, 2.60724 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 434000 230.6302 723.7443 290.1486 44.7720 -22724.3148 1574.9961 2.5495 0.0000 4326.9569 -15530.5173 311.8848 -15512.2620 -15512.5278 313.7950 PRESSURE: 434050 0 0 0 0 0 0 0 0 0 GPRESSURE: 434050 0 0 0 0 0 0 0 0 0 PRESSAVG: 434050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434050 0 0 0 0 0 0 0 0 0 ENERGY: 434050 219.5253 706.9832 290.8323 37.8365 -22759.1823 1624.0233 3.1079 0.0000 4346.0663 -15530.8074 313.2622 -15512.5968 -15511.9197 313.9767 PRESSURE: 434100 0 0 0 0 0 0 0 0 0 GPRESSURE: 434100 0 0 0 0 0 0 0 0 0 PRESSAVG: 434100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434100 0 0 0 0 0 0 0 0 0 ENERGY: 434100 244.5546 694.7912 288.2167 43.5888 -22721.0973 1585.5862 4.2282 0.0000 4329.5937 -15530.5379 312.0749 -15512.0174 -15512.2013 312.8045 PRESSURE: 434150 0 0 0 0 0 0 0 0 0 GPRESSURE: 434150 0 0 0 0 0 0 0 0 0 PRESSAVG: 434150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434150 0 0 0 0 0 0 0 0 0 ENERGY: 434150 239.8853 701.5598 295.6004 47.9011 -22778.9587 1592.7681 4.1565 0.0000 4365.0261 -15532.0613 314.6288 -15514.0650 -15512.4102 314.5228 PRESSURE: 434200 0 0 0 0 0 0 0 0 0 GPRESSURE: 434200 0 0 0 0 0 0 0 0 0 PRESSAVG: 434200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434200 0 0 0 0 0 0 0 0 0 ENERGY: 434200 245.1565 721.2723 316.0571 41.4881 -22787.9179 1640.2343 0.8436 0.0000 4292.7632 -15530.1029 309.4201 -15511.6366 -15511.9649 310.8604 PRESSURE: 434250 0 0 0 0 0 0 0 0 0 GPRESSURE: 434250 0 0 0 0 0 0 0 0 0 PRESSAVG: 434250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434250 0 0 0 0 0 0 0 0 0 ENERGY: 434250 256.5620 724.0269 282.1047 41.4940 -22753.0547 1550.6017 2.0721 0.0000 4365.8425 -15530.3508 314.6877 -15511.7063 -15512.5630 312.1414 PRESSURE: 434300 0 0 0 0 0 0 0 0 0 GPRESSURE: 434300 0 0 0 0 0 0 0 0 0 PRESSAVG: 434300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434300 0 0 0 0 0 0 0 0 0 ENERGY: 434300 242.1509 731.4113 298.1669 46.6663 -22832.8848 1619.2068 5.2061 0.0000 4360.2303 -15529.8463 314.2831 -15511.4068 -15511.9382 312.5236 PRESSURE: 434350 0 0 0 0 0 0 0 0 0 GPRESSURE: 434350 0 0 0 0 0 0 0 0 0 PRESSAVG: 434350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434350 0 0 0 0 0 0 0 0 0 ENERGY: 434350 219.1495 690.7859 285.8635 41.4944 -22779.5641 1658.8141 3.2479 0.0000 4348.6596 -15531.5493 313.4491 -15513.6949 -15512.2605 316.6972 PRESSURE: 434400 0 0 0 0 0 0 0 0 0 GPRESSURE: 434400 0 0 0 0 0 0 0 0 0 PRESSAVG: 434400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434400 0 0 0 0 0 0 0 0 0 ENERGY: 434400 244.5491 705.0326 288.8342 39.6632 -22830.7171 1663.3539 1.9839 0.0000 4357.8227 -15529.4775 314.1096 -15510.8611 -15511.9641 314.0927 PRESSURE: 434450 0 0 0 0 0 0 0 0 0 GPRESSURE: 434450 0 0 0 0 0 0 0 0 0 PRESSAVG: 434450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434450 0 0 0 0 0 0 0 0 0 ENERGY: 434450 238.5088 726.1251 286.7389 44.3342 -22900.2049 1736.4552 4.1103 0.0000 4334.8214 -15529.1111 312.4517 -15510.2263 -15512.0131 316.4513 PRESSURE: 434500 0 0 0 0 0 0 0 0 0 GPRESSURE: 434500 0 0 0 0 0 0 0 0 0 PRESSAVG: 434500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434500 0 0 0 0 0 0 0 0 0 TIMING: 434500 CPU: 61725.2, 0.14222/step Wall: 61792.6, 0.142861/step, 2.59928 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 434500 214.4550 744.3774 289.9536 39.8826 -22680.0865 1579.1355 7.0105 0.0000 4275.2653 -15530.0066 308.1589 -15511.5574 -15512.1719 314.9569 PRESSURE: 434550 0 0 0 0 0 0 0 0 0 GPRESSURE: 434550 0 0 0 0 0 0 0 0 0 PRESSAVG: 434550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434550 0 0 0 0 0 0 0 0 0 ENERGY: 434550 228.2379 747.4009 300.3728 37.4398 -22769.7671 1656.1799 2.7574 0.0000 4268.6571 -15528.7213 307.6826 -15509.9605 -15511.8301 310.9383 PRESSURE: 434600 0 0 0 0 0 0 0 0 0 GPRESSURE: 434600 0 0 0 0 0 0 0 0 0 PRESSAVG: 434600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434600 0 0 0 0 0 0 0 0 0 ENERGY: 434600 251.6783 693.9438 292.2292 40.5017 -22776.7546 1587.6594 6.0034 0.0000 4373.9264 -15530.8125 315.2703 -15512.8374 -15511.7613 312.7683 PRESSURE: 434650 0 0 0 0 0 0 0 0 0 GPRESSURE: 434650 0 0 0 0 0 0 0 0 0 PRESSAVG: 434650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434650 0 0 0 0 0 0 0 0 0 ENERGY: 434650 238.1964 690.0392 285.3318 39.8284 -22804.2923 1639.8490 6.8336 0.0000 4373.1113 -15531.1027 315.2116 -15513.0845 -15512.5988 313.8150 PRESSURE: 434700 0 0 0 0 0 0 0 0 0 GPRESSURE: 434700 0 0 0 0 0 0 0 0 0 PRESSAVG: 434700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434700 0 0 0 0 0 0 0 0 0 ENERGY: 434700 247.2476 719.0484 289.2774 45.2482 -22893.0509 1703.9286 6.9672 0.0000 4350.2903 -15531.0432 313.5667 -15513.0219 -15512.2529 315.2946 PRESSURE: 434750 0 0 0 0 0 0 0 0 0 GPRESSURE: 434750 0 0 0 0 0 0 0 0 0 PRESSAVG: 434750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434750 0 0 0 0 0 0 0 0 0 ENERGY: 434750 243.6528 685.8532 290.7316 41.5086 -22704.4559 1592.3525 6.0282 0.0000 4314.8750 -15529.4540 311.0139 -15511.1097 -15511.9537 314.7806 PRESSURE: 434800 0 0 0 0 0 0 0 0 0 GPRESSURE: 434800 0 0 0 0 0 0 0 0 0 PRESSAVG: 434800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434800 0 0 0 0 0 0 0 0 0 ENERGY: 434800 240.2329 720.4978 301.7110 49.8497 -22748.1556 1571.8115 3.2969 0.0000 4330.2308 -15530.5251 312.1208 -15512.4555 -15512.5829 312.9347 PRESSURE: 434850 0 0 0 0 0 0 0 0 0 GPRESSURE: 434850 0 0 0 0 0 0 0 0 0 PRESSAVG: 434850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434850 0 0 0 0 0 0 0 0 0 ENERGY: 434850 237.3425 694.6688 301.3201 44.1673 -22707.0995 1640.7375 4.5624 0.0000 4255.3877 -15528.9133 306.7261 -15510.2608 -15511.9806 313.7801 PRESSURE: 434900 0 0 0 0 0 0 0 0 0 GPRESSURE: 434900 0 0 0 0 0 0 0 0 0 PRESSAVG: 434900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434900 0 0 0 0 0 0 0 0 0 ENERGY: 434900 271.9226 676.3091 279.9519 42.4865 -22762.8890 1559.3696 2.3841 0.0000 4400.1029 -15530.3622 317.1571 -15512.0372 -15512.3459 314.6946 PRESSURE: 434950 0 0 0 0 0 0 0 0 0 GPRESSURE: 434950 0 0 0 0 0 0 0 0 0 PRESSAVG: 434950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434950 0 0 0 0 0 0 0 0 0 ENERGY: 434950 241.9658 692.8284 305.3665 38.7442 -22637.8441 1534.6366 2.4037 0.0000 4291.2618 -15530.6371 309.3119 -15512.6774 -15512.0585 312.4004 PRESSURE: 435000 0 0 0 0 0 0 0 0 0 GPRESSURE: 435000 0 0 0 0 0 0 0 0 0 PRESSAVG: 435000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435000 0 0 0 0 0 0 0 0 0 TIMING: 435000 CPU: 61795.6, 0.140845/step Wall: 61863, 0.140829/step, 2.54275 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 435000 242.4713 678.9146 303.2651 47.8024 -22885.7454 1699.1749 4.7717 0.0000 4378.6759 -15530.6696 315.6127 -15512.5889 -15512.3555 314.9850 PRESSURE: 435050 0 0 0 0 0 0 0 0 0 GPRESSURE: 435050 0 0 0 0 0 0 0 0 0 PRESSAVG: 435050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435050 0 0 0 0 0 0 0 0 0 ENERGY: 435050 243.0448 704.4305 308.5877 45.0302 -22806.6316 1579.6393 2.8377 0.0000 4392.4373 -15530.6241 316.6046 -15512.3099 -15512.2422 316.6302 PRESSURE: 435100 0 0 0 0 0 0 0 0 0 GPRESSURE: 435100 0 0 0 0 0 0 0 0 0 PRESSAVG: 435100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435100 0 0 0 0 0 0 0 0 0 ENERGY: 435100 251.5132 733.6036 300.8080 36.5876 -22861.1585 1627.3112 4.4085 0.0000 4378.8059 -15528.1204 315.6221 -15508.7339 -15512.1081 316.1142 PRESSURE: 435150 0 0 0 0 0 0 0 0 0 GPRESSURE: 435150 0 0 0 0 0 0 0 0 0 PRESSAVG: 435150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435150 0 0 0 0 0 0 0 0 0 ENERGY: 435150 247.2606 693.2351 295.1811 30.5427 -22774.5452 1598.5402 4.0162 0.0000 4375.0146 -15530.7546 315.3488 -15512.0757 -15512.7324 317.6593 PRESSURE: 435200 0 0 0 0 0 0 0 0 0 GPRESSURE: 435200 0 0 0 0 0 0 0 0 0 PRESSAVG: 435200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435200 0 0 0 0 0 0 0 0 0 ENERGY: 435200 238.5169 694.5353 301.2155 45.6174 -22814.9932 1598.4731 2.5302 0.0000 4402.9261 -15531.1788 317.3606 -15512.9442 -15512.0459 314.9330 PRESSURE: 435250 0 0 0 0 0 0 0 0 0 GPRESSURE: 435250 0 0 0 0 0 0 0 0 0 PRESSAVG: 435250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435250 0 0 0 0 0 0 0 0 0 ENERGY: 435250 247.3047 736.4466 294.2853 42.2340 -22707.1513 1573.5826 3.2011 0.0000 4281.1775 -15528.9194 308.5851 -15510.0302 -15511.7334 315.9003 PRESSURE: 435300 0 0 0 0 0 0 0 0 0 GPRESSURE: 435300 0 0 0 0 0 0 0 0 0 PRESSAVG: 435300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435300 0 0 0 0 0 0 0 0 0 ENERGY: 435300 231.1030 679.7425 294.4016 47.6979 -22654.7518 1475.3239 4.9676 0.0000 4389.8437 -15531.6716 316.4177 -15513.8590 -15512.1582 312.3281 PRESSURE: 435350 0 0 0 0 0 0 0 0 0 GPRESSURE: 435350 0 0 0 0 0 0 0 0 0 PRESSAVG: 435350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435350 0 0 0 0 0 0 0 0 0 ENERGY: 435350 242.5254 664.3645 290.1689 41.4899 -22763.1810 1596.7383 3.2447 0.0000 4393.2193 -15531.4299 316.6610 -15513.3016 -15512.6536 314.7807 PRESSURE: 435400 0 0 0 0 0 0 0 0 0 GPRESSURE: 435400 0 0 0 0 0 0 0 0 0 PRESSAVG: 435400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435400 0 0 0 0 0 0 0 0 0 ENERGY: 435400 259.6379 688.1597 275.3191 40.5317 -22773.1228 1580.9621 10.0157 0.0000 4387.1740 -15531.3226 316.2252 -15513.0493 -15512.3839 314.9963 PRESSURE: 435450 0 0 0 0 0 0 0 0 0 GPRESSURE: 435450 0 0 0 0 0 0 0 0 0 PRESSAVG: 435450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435450 0 0 0 0 0 0 0 0 0 ENERGY: 435450 225.4525 672.2403 299.7542 36.1853 -22666.0812 1550.5018 2.1388 0.0000 4347.9893 -15531.8190 313.4008 -15513.8590 -15512.3092 315.8753 PRESSURE: 435500 0 0 0 0 0 0 0 0 0 GPRESSURE: 435500 0 0 0 0 0 0 0 0 0 PRESSAVG: 435500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435500 0 0 0 0 0 0 0 0 0 TIMING: 435500 CPU: 61866.9, 0.142428/step Wall: 61934.2, 0.14241/step, 2.55151 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 435500 228.5395 720.9091 286.8813 41.1347 -22815.6331 1615.7478 5.9552 0.0000 4386.5233 -15529.9423 316.1783 -15511.5470 -15511.8807 313.5210 PRESSURE: 435550 0 0 0 0 0 0 0 0 0 GPRESSURE: 435550 0 0 0 0 0 0 0 0 0 PRESSAVG: 435550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435550 0 0 0 0 0 0 0 0 0 ENERGY: 435550 246.2882 714.0684 280.0442 39.7601 -22793.4200 1623.0226 7.3995 0.0000 4352.5876 -15530.2494 313.7323 -15512.1003 -15512.1103 316.5804 PRESSURE: 435600 0 0 0 0 0 0 0 0 0 GPRESSURE: 435600 0 0 0 0 0 0 0 0 0 PRESSAVG: 435600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435600 0 0 0 0 0 0 0 0 0 ENERGY: 435600 237.8546 740.9774 288.1503 30.5996 -22846.6547 1685.0586 0.7858 0.0000 4334.4012 -15528.8272 312.4214 -15510.2825 -15512.1402 315.4128 PRESSURE: 435650 0 0 0 0 0 0 0 0 0 GPRESSURE: 435650 0 0 0 0 0 0 0 0 0 PRESSAVG: 435650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435650 0 0 0 0 0 0 0 0 0 ENERGY: 435650 235.1639 692.5608 308.8610 32.8270 -22779.6289 1564.8116 2.8790 0.0000 4410.5793 -15531.9463 317.9123 -15514.2828 -15512.3683 316.9150 PRESSURE: 435700 0 0 0 0 0 0 0 0 0 GPRESSURE: 435700 0 0 0 0 0 0 0 0 0 PRESSAVG: 435700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435700 0 0 0 0 0 0 0 0 0 ENERGY: 435700 244.3457 696.8696 295.3215 36.1036 -22768.9648 1564.6329 3.4677 0.0000 4397.6196 -15530.6043 316.9781 -15512.5144 -15512.4023 313.4213 PRESSURE: 435750 0 0 0 0 0 0 0 0 0 GPRESSURE: 435750 0 0 0 0 0 0 0 0 0 PRESSAVG: 435750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435750 0 0 0 0 0 0 0 0 0 ENERGY: 435750 227.1466 703.5750 297.0545 42.0839 -22797.7715 1647.0545 5.2175 0.0000 4345.1873 -15530.4521 313.1988 -15512.2309 -15512.4419 312.5660 PRESSURE: 435800 0 0 0 0 0 0 0 0 0 GPRESSURE: 435800 0 0 0 0 0 0 0 0 0 PRESSAVG: 435800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435800 0 0 0 0 0 0 0 0 0 ENERGY: 435800 230.1968 694.2049 289.0956 41.9453 -22813.9085 1652.2054 4.1593 0.0000 4371.5223 -15530.5790 315.0971 -15512.5472 -15512.1470 312.0080 PRESSURE: 435850 0 0 0 0 0 0 0 0 0 GPRESSURE: 435850 0 0 0 0 0 0 0 0 0 PRESSAVG: 435850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435850 0 0 0 0 0 0 0 0 0 ENERGY: 435850 229.5255 682.8106 306.2548 45.2465 -22715.8153 1541.4243 2.3308 0.0000 4377.7941 -15530.4287 315.5491 -15512.4412 -15512.2773 312.5273 PRESSURE: 435900 0 0 0 0 0 0 0 0 0 GPRESSURE: 435900 0 0 0 0 0 0 0 0 0 PRESSAVG: 435900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435900 0 0 0 0 0 0 0 0 0 ENERGY: 435900 240.5448 705.9210 294.4491 44.1852 -22590.5420 1495.1496 3.0106 0.0000 4277.1579 -15530.1238 308.2953 -15512.1507 -15512.1270 310.4861 PRESSURE: 435950 0 0 0 0 0 0 0 0 0 GPRESSURE: 435950 0 0 0 0 0 0 0 0 0 PRESSAVG: 435950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435950 0 0 0 0 0 0 0 0 0 ENERGY: 435950 239.0799 714.1452 300.6039 37.8384 -22772.4751 1621.8077 4.6427 0.0000 4325.3545 -15529.0028 311.7693 -15510.4945 -15512.4215 311.5472 PRESSURE: 436000 0 0 0 0 0 0 0 0 0 GPRESSURE: 436000 0 0 0 0 0 0 0 0 0 PRESSAVG: 436000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436000 0 0 0 0 0 0 0 0 0 TIMING: 436000 CPU: 61937.7, 0.141676/step Wall: 62005, 0.141655/step, 2.51831 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 436000 223.7745 708.8017 304.5920 38.7683 -22754.3745 1589.4466 5.2375 0.0000 4353.1246 -15530.6293 313.7710 -15512.6262 -15512.3087 312.9966 PRESSURE: 436050 0 0 0 0 0 0 0 0 0 GPRESSURE: 436050 0 0 0 0 0 0 0 0 0 PRESSAVG: 436050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436050 0 0 0 0 0 0 0 0 0 ENERGY: 436050 221.1954 709.9057 304.8485 35.7653 -22736.8063 1587.2727 2.8575 0.0000 4343.0990 -15531.8621 313.0483 -15514.1368 -15512.4753 312.3218 PRESSURE: 436100 0 0 0 0 0 0 0 0 0 GPRESSURE: 436100 0 0 0 0 0 0 0 0 0 PRESSAVG: 436100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436100 0 0 0 0 0 0 0 0 0 ENERGY: 436100 207.1668 732.5344 294.3450 44.8291 -22792.1932 1618.2042 2.3122 0.0000 4360.9461 -15531.8555 314.3347 -15513.9260 -15512.7899 311.8753 PRESSURE: 436150 0 0 0 0 0 0 0 0 0 GPRESSURE: 436150 0 0 0 0 0 0 0 0 0 PRESSAVG: 436150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436150 0 0 0 0 0 0 0 0 0 ENERGY: 436150 220.6185 729.3782 313.0550 43.2070 -22824.4838 1590.3189 1.0912 0.0000 4396.2198 -15530.5953 316.8772 -15512.2032 -15512.4836 313.8880 PRESSURE: 436200 0 0 0 0 0 0 0 0 0 GPRESSURE: 436200 0 0 0 0 0 0 0 0 0 PRESSAVG: 436200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436200 0 0 0 0 0 0 0 0 0 ENERGY: 436200 236.0408 696.9899 297.5177 42.1307 -22780.2132 1587.5131 4.2452 0.0000 4386.8798 -15528.8960 316.2040 -15510.2928 -15511.7592 314.7725 PRESSURE: 436250 0 0 0 0 0 0 0 0 0 GPRESSURE: 436250 0 0 0 0 0 0 0 0 0 PRESSAVG: 436250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436250 0 0 0 0 0 0 0 0 0 ENERGY: 436250 253.5097 693.6859 299.6512 45.7850 -22809.5537 1593.3319 4.2993 0.0000 4388.5331 -15530.7576 316.3232 -15512.3809 -15512.6120 314.4079 PRESSURE: 436300 0 0 0 0 0 0 0 0 0 GPRESSURE: 436300 0 0 0 0 0 0 0 0 0 PRESSAVG: 436300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436300 0 0 0 0 0 0 0 0 0 ENERGY: 436300 229.3638 672.2979 300.0095 48.0393 -22724.9111 1561.3954 3.6151 0.0000 4378.5162 -15531.6740 315.6012 -15513.7258 -15512.1760 314.4977 PRESSURE: 436350 0 0 0 0 0 0 0 0 0 GPRESSURE: 436350 0 0 0 0 0 0 0 0 0 PRESSAVG: 436350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436350 0 0 0 0 0 0 0 0 0 ENERGY: 436350 230.2731 677.6389 294.8854 38.5740 -22846.3284 1699.2080 4.7102 0.0000 4370.2064 -15530.8325 315.0022 -15512.5418 -15512.3510 315.4069 PRESSURE: 436400 0 0 0 0 0 0 0 0 0 GPRESSURE: 436400 0 0 0 0 0 0 0 0 0 PRESSAVG: 436400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436400 0 0 0 0 0 0 0 0 0 ENERGY: 436400 228.1035 692.3901 296.5386 48.8211 -22885.1877 1717.7795 2.6730 0.0000 4367.9371 -15530.9449 314.8386 -15512.7126 -15512.4186 318.0558 PRESSURE: 436450 0 0 0 0 0 0 0 0 0 GPRESSURE: 436450 0 0 0 0 0 0 0 0 0 PRESSAVG: 436450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436450 0 0 0 0 0 0 0 0 0 ENERGY: 436450 237.6252 702.7509 313.1050 41.8406 -22662.7617 1507.6095 2.8691 0.0000 4327.5390 -15529.4226 311.9268 -15511.0848 -15511.4516 312.4159 PRESSURE: 436500 0 0 0 0 0 0 0 0 0 GPRESSURE: 436500 0 0 0 0 0 0 0 0 0 PRESSAVG: 436500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436500 0 0 0 0 0 0 0 0 0 TIMING: 436500 CPU: 62008.3, 0.141231/step Wall: 62076, 0.141872/step, 2.50246 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 436500 239.4482 721.3591 295.9895 41.4852 -22690.3788 1546.7880 2.9866 0.0000 4312.5251 -15529.7972 310.8446 -15511.5430 -15511.9958 311.4746 PRESSURE: 436550 0 0 0 0 0 0 0 0 0 GPRESSURE: 436550 0 0 0 0 0 0 0 0 0 PRESSAVG: 436550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436550 0 0 0 0 0 0 0 0 0 ENERGY: 436550 228.5121 712.7944 296.6293 41.5038 -22814.8505 1592.8594 3.7709 0.0000 4408.4161 -15530.3644 317.7563 -15512.1018 -15512.3780 312.0172 PRESSURE: 436600 0 0 0 0 0 0 0 0 0 GPRESSURE: 436600 0 0 0 0 0 0 0 0 0 PRESSAVG: 436600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436600 0 0 0 0 0 0 0 0 0 ENERGY: 436600 242.9617 671.8778 289.9831 36.0419 -22748.7447 1621.3948 6.4644 0.0000 4350.2278 -15529.7932 313.5622 -15511.3405 -15512.1689 313.3875 PRESSURE: 436650 0 0 0 0 0 0 0 0 0 GPRESSURE: 436650 0 0 0 0 0 0 0 0 0 PRESSAVG: 436650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436650 0 0 0 0 0 0 0 0 0 ENERGY: 436650 233.0182 717.3890 299.1039 37.9852 -22546.8841 1481.1779 3.3248 0.0000 4245.0774 -15529.8077 305.9830 -15511.8388 -15511.8605 311.6585 PRESSURE: 436700 0 0 0 0 0 0 0 0 0 GPRESSURE: 436700 0 0 0 0 0 0 0 0 0 PRESSAVG: 436700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436700 0 0 0 0 0 0 0 0 0 ENERGY: 436700 229.0693 700.8637 298.2873 48.1513 -22825.8355 1652.9560 2.0519 0.0000 4364.5825 -15529.8734 314.5968 -15511.5961 -15512.6867 312.9916 PRESSURE: 436750 0 0 0 0 0 0 0 0 0 GPRESSURE: 436750 0 0 0 0 0 0 0 0 0 PRESSAVG: 436750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436750 0 0 0 0 0 0 0 0 0 ENERGY: 436750 235.8219 725.9297 300.0703 45.8396 -22667.7977 1507.4397 3.2739 0.0000 4318.8518 -15530.5708 311.3006 -15512.4035 -15512.3123 315.2248 PRESSURE: 436800 0 0 0 0 0 0 0 0 0 GPRESSURE: 436800 0 0 0 0 0 0 0 0 0 PRESSAVG: 436800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436800 0 0 0 0 0 0 0 0 0 ENERGY: 436800 234.8873 710.2964 295.9774 33.6156 -22720.8280 1515.0436 3.7273 0.0000 4396.8370 -15530.4433 316.9217 -15512.3090 -15512.2124 312.9429 PRESSURE: 436850 0 0 0 0 0 0 0 0 0 GPRESSURE: 436850 0 0 0 0 0 0 0 0 0 PRESSAVG: 436850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436850 0 0 0 0 0 0 0 0 0 ENERGY: 436850 239.9470 700.5985 293.3447 40.7938 -22723.6937 1608.7767 5.7566 0.0000 4305.1943 -15529.2821 310.3162 -15510.6448 -15511.8676 313.3755 PRESSURE: 436900 0 0 0 0 0 0 0 0 0 GPRESSURE: 436900 0 0 0 0 0 0 0 0 0 PRESSAVG: 436900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436900 0 0 0 0 0 0 0 0 0 ENERGY: 436900 232.4847 696.6332 308.4763 41.3562 -22709.3656 1559.4461 4.5758 0.0000 4336.2733 -15530.1201 312.5563 -15511.5104 -15512.1816 314.7608 PRESSURE: 436950 0 0 0 0 0 0 0 0 0 GPRESSURE: 436950 0 0 0 0 0 0 0 0 0 PRESSAVG: 436950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436950 0 0 0 0 0 0 0 0 0 ENERGY: 436950 250.8137 693.7262 300.0179 49.1630 -22705.8215 1520.1625 3.9278 0.0000 4357.6575 -15530.3530 314.0977 -15511.8392 -15512.2446 312.0229 PRESSURE: 437000 0 0 0 0 0 0 0 0 0 GPRESSURE: 437000 0 0 0 0 0 0 0 0 0 PRESSAVG: 437000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437000 0 0 0 0 0 0 0 0 0 TIMING: 437000 CPU: 62079.1, 0.141598/step Wall: 62146.8, 0.141584/step, 2.47772 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 437000 238.3663 725.7820 297.4321 35.9279 -22818.2213 1605.0742 2.6343 0.0000 4382.2704 -15530.7341 315.8718 -15512.2004 -15512.4743 310.4205 PRESSURE: 437050 0 0 0 0 0 0 0 0 0 GPRESSURE: 437050 0 0 0 0 0 0 0 0 0 PRESSAVG: 437050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437050 0 0 0 0 0 0 0 0 0 ENERGY: 437050 234.0762 751.4859 294.5931 42.5614 -22820.3932 1608.1146 2.2675 0.0000 4358.7739 -15528.5206 314.1782 -15509.4851 -15511.7098 315.8372 PRESSURE: 437100 0 0 0 0 0 0 0 0 0 GPRESSURE: 437100 0 0 0 0 0 0 0 0 0 PRESSAVG: 437100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437100 0 0 0 0 0 0 0 0 0 ENERGY: 437100 222.1507 734.8079 294.5567 42.0467 -22850.1068 1675.2006 2.7681 0.0000 4348.6513 -15529.9247 313.4485 -15511.1445 -15512.3184 317.5492 PRESSURE: 437150 0 0 0 0 0 0 0 0 0 GPRESSURE: 437150 0 0 0 0 0 0 0 0 0 PRESSAVG: 437150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437150 0 0 0 0 0 0 0 0 0 ENERGY: 437150 253.5960 687.2682 298.6366 43.0677 -22725.7182 1555.8086 1.5120 0.0000 4355.4320 -15530.3971 313.9373 -15511.8348 -15511.9855 316.9865 PRESSURE: 437200 0 0 0 0 0 0 0 0 0 GPRESSURE: 437200 0 0 0 0 0 0 0 0 0 PRESSAVG: 437200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437200 0 0 0 0 0 0 0 0 0 ENERGY: 437200 225.7488 691.3645 296.5724 36.2230 -22786.0023 1555.6011 8.6251 0.0000 4439.9250 -15531.9424 320.0275 -15514.0592 -15511.7403 312.8377 PRESSURE: 437250 0 0 0 0 0 0 0 0 0 GPRESSURE: 437250 0 0 0 0 0 0 0 0 0 PRESSAVG: 437250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437250 0 0 0 0 0 0 0 0 0 ENERGY: 437250 243.4155 722.1208 301.0747 39.6851 -23001.4203 1697.7506 5.0060 0.0000 4461.1519 -15531.2157 321.5575 -15512.7924 -15512.4292 318.2584 PRESSURE: 437300 0 0 0 0 0 0 0 0 0 GPRESSURE: 437300 0 0 0 0 0 0 0 0 0 PRESSAVG: 437300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437300 0 0 0 0 0 0 0 0 0 ENERGY: 437300 229.4324 721.3265 300.2608 51.0830 -22786.8825 1579.9313 4.3323 0.0000 4369.1312 -15531.3849 314.9247 -15513.2958 -15512.0138 316.3095 PRESSURE: 437350 0 0 0 0 0 0 0 0 0 GPRESSURE: 437350 0 0 0 0 0 0 0 0 0 PRESSAVG: 437350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437350 0 0 0 0 0 0 0 0 0 ENERGY: 437350 255.0817 683.7626 302.4889 43.9839 -22857.5729 1618.6605 1.3492 0.0000 4420.6596 -15531.5866 318.6388 -15513.4735 -15512.2115 316.2305 PRESSURE: 437400 0 0 0 0 0 0 0 0 0 GPRESSURE: 437400 0 0 0 0 0 0 0 0 0 PRESSAVG: 437400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437400 0 0 0 0 0 0 0 0 0 ENERGY: 437400 240.3773 731.5305 311.2735 42.8956 -22855.5927 1634.7628 3.1511 0.0000 4362.1580 -15529.4439 314.4221 -15510.6281 -15511.9020 317.6980 PRESSURE: 437450 0 0 0 0 0 0 0 0 0 GPRESSURE: 437450 0 0 0 0 0 0 0 0 0 PRESSAVG: 437450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437450 0 0 0 0 0 0 0 0 0 ENERGY: 437450 248.5631 722.4244 305.3178 34.0752 -22800.4555 1519.3450 2.8764 0.0000 4436.6189 -15531.2347 319.7892 -15513.3179 -15511.9170 317.4850 PRESSURE: 437500 0 0 0 0 0 0 0 0 0 GPRESSURE: 437500 0 0 0 0 0 0 0 0 0 PRESSAVG: 437500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437500 0 0 0 0 0 0 0 0 0 TIMING: 437500 CPU: 62150.1, 0.142076/step Wall: 62217.8, 0.142068/step, 2.46646 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 437500 221.7660 702.7229 315.7238 41.7952 -22734.7882 1606.8018 1.4358 0.0000 4313.6773 -15530.8654 310.9276 -15512.7193 -15512.1245 314.1171 PRESSURE: 437550 0 0 0 0 0 0 0 0 0 GPRESSURE: 437550 0 0 0 0 0 0 0 0 0 PRESSAVG: 437550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437550 0 0 0 0 0 0 0 0 0 ENERGY: 437550 257.0237 681.4212 297.2997 40.4798 -22893.3237 1666.6459 8.5063 0.0000 4411.0093 -15530.9378 317.9433 -15512.6740 -15512.3849 312.9757 PRESSURE: 437600 0 0 0 0 0 0 0 0 0 GPRESSURE: 437600 0 0 0 0 0 0 0 0 0 PRESSAVG: 437600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437600 0 0 0 0 0 0 0 0 0 ENERGY: 437600 240.1291 676.0398 302.2323 46.9389 -22746.0952 1616.0175 3.6247 0.0000 4330.5294 -15530.5836 312.1423 -15512.4698 -15511.7972 314.0372 PRESSURE: 437650 0 0 0 0 0 0 0 0 0 GPRESSURE: 437650 0 0 0 0 0 0 0 0 0 PRESSAVG: 437650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437650 0 0 0 0 0 0 0 0 0 ENERGY: 437650 222.9091 720.1126 313.2625 41.0382 -22805.4308 1592.1714 2.1342 0.0000 4383.0100 -15530.7928 315.9251 -15512.9065 -15511.9876 313.8310 PRESSURE: 437700 0 0 0 0 0 0 0 0 0 GPRESSURE: 437700 0 0 0 0 0 0 0 0 0 PRESSAVG: 437700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437700 0 0 0 0 0 0 0 0 0 ENERGY: 437700 220.8440 704.6730 295.3487 48.3742 -22720.4986 1554.4665 3.5889 0.0000 4363.5854 -15529.6178 314.5250 -15511.2496 -15512.4740 315.6516 PRESSURE: 437750 0 0 0 0 0 0 0 0 0 GPRESSURE: 437750 0 0 0 0 0 0 0 0 0 PRESSAVG: 437750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437750 0 0 0 0 0 0 0 0 0 ENERGY: 437750 255.7313 700.8559 297.3741 40.4048 -22894.4240 1708.1870 3.5768 0.0000 4358.0903 -15530.2038 314.1289 -15511.8407 -15512.1143 315.7408 PRESSURE: 437800 0 0 0 0 0 0 0 0 0 GPRESSURE: 437800 0 0 0 0 0 0 0 0 0 PRESSAVG: 437800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437800 0 0 0 0 0 0 0 0 0 ENERGY: 437800 211.0429 701.1341 300.0937 43.5099 -22886.4049 1699.2930 5.2023 0.0000 4395.9696 -15530.1593 316.8592 -15511.8071 -15511.8094 318.8195 PRESSURE: 437850 0 0 0 0 0 0 0 0 0 GPRESSURE: 437850 0 0 0 0 0 0 0 0 0 PRESSAVG: 437850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437850 0 0 0 0 0 0 0 0 0 ENERGY: 437850 213.5834 699.7406 293.7309 42.5973 -22822.7032 1691.6899 4.3869 0.0000 4347.1088 -15529.8654 313.3373 -15511.5425 -15511.6345 316.2484 PRESSURE: 437900 0 0 0 0 0 0 0 0 0 GPRESSURE: 437900 0 0 0 0 0 0 0 0 0 PRESSAVG: 437900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437900 0 0 0 0 0 0 0 0 0 ENERGY: 437900 223.4699 731.3567 291.7665 48.0830 -22851.1479 1674.8873 5.7086 0.0000 4346.0215 -15529.8544 313.2590 -15511.3734 -15512.2148 314.7518 PRESSURE: 437950 0 0 0 0 0 0 0 0 0 GPRESSURE: 437950 0 0 0 0 0 0 0 0 0 PRESSAVG: 437950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437950 0 0 0 0 0 0 0 0 0 ENERGY: 437950 225.2384 728.9164 288.9940 38.8388 -22749.7353 1626.7231 3.1000 0.0000 4308.0832 -15529.8415 310.5244 -15511.4890 -15511.7250 315.0671 PRESSURE: 438000 0 0 0 0 0 0 0 0 0 GPRESSURE: 438000 0 0 0 0 0 0 0 0 0 PRESSAVG: 438000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438000 0 0 0 0 0 0 0 0 0 TIMING: 438000 CPU: 62220.9, 0.14153/step Wall: 62288.6, 0.141514/step, 2.43719 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 438000 246.7360 716.3917 291.7893 33.9615 -22705.4221 1531.0038 1.6398 0.0000 4354.0110 -15529.8890 313.8348 -15511.4027 -15512.4384 312.0301 PRESSURE: 438050 0 0 0 0 0 0 0 0 0 GPRESSURE: 438050 0 0 0 0 0 0 0 0 0 PRESSAVG: 438050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438050 0 0 0 0 0 0 0 0 0 ENERGY: 438050 223.2708 705.5961 292.5876 41.2540 -22596.3189 1494.5349 4.4017 0.0000 4304.6480 -15530.0258 310.2768 -15511.9714 -15511.6445 311.8118 PRESSURE: 438100 0 0 0 0 0 0 0 0 0 GPRESSURE: 438100 0 0 0 0 0 0 0 0 0 PRESSAVG: 438100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438100 0 0 0 0 0 0 0 0 0 ENERGY: 438100 250.0363 692.7987 284.3978 40.4336 -22659.0612 1464.5786 6.8612 0.0000 4389.7857 -15530.1693 316.4135 -15511.9364 -15512.4315 311.6836 PRESSURE: 438150 0 0 0 0 0 0 0 0 0 GPRESSURE: 438150 0 0 0 0 0 0 0 0 0 PRESSAVG: 438150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438150 0 0 0 0 0 0 0 0 0 ENERGY: 438150 212.2635 716.5902 287.5158 42.5877 -22831.2337 1623.7948 2.1442 0.0000 4414.3527 -15531.9847 318.1842 -15514.4342 -15512.1791 313.8361 PRESSURE: 438200 0 0 0 0 0 0 0 0 0 GPRESSURE: 438200 0 0 0 0 0 0 0 0 0 PRESSAVG: 438200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438200 0 0 0 0 0 0 0 0 0 ENERGY: 438200 235.8539 717.6883 284.4010 40.8614 -22867.9137 1654.9183 7.9957 0.0000 4395.1666 -15531.0284 316.8013 -15513.1088 -15512.3584 312.2639 PRESSURE: 438250 0 0 0 0 0 0 0 0 0 GPRESSURE: 438250 0 0 0 0 0 0 0 0 0 PRESSAVG: 438250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438250 0 0 0 0 0 0 0 0 0 ENERGY: 438250 222.6881 710.8666 281.6352 32.3999 -22800.3714 1673.2528 0.8258 0.0000 4348.4627 -15530.2403 313.4349 -15512.1201 -15511.9336 315.0903 PRESSURE: 438300 0 0 0 0 0 0 0 0 0 GPRESSURE: 438300 0 0 0 0 0 0 0 0 0 PRESSAVG: 438300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438300 0 0 0 0 0 0 0 0 0 ENERGY: 438300 236.7081 720.2771 291.9440 37.5585 -22914.6396 1720.9754 2.9209 0.0000 4374.9672 -15529.2884 315.3454 -15510.6861 -15511.9335 314.0664 PRESSURE: 438350 0 0 0 0 0 0 0 0 0 GPRESSURE: 438350 0 0 0 0 0 0 0 0 0 PRESSAVG: 438350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438350 0 0 0 0 0 0 0 0 0 ENERGY: 438350 234.1295 688.1445 311.5516 54.8019 -22876.7467 1631.3540 6.9917 0.0000 4420.1766 -15529.5969 318.6040 -15511.2398 -15511.9751 315.1175 PRESSURE: 438400 0 0 0 0 0 0 0 0 0 GPRESSURE: 438400 0 0 0 0 0 0 0 0 0 PRESSAVG: 438400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438400 0 0 0 0 0 0 0 0 0 ENERGY: 438400 228.0294 743.0975 301.1660 52.2312 -22787.9850 1550.9814 2.6296 0.0000 4379.4657 -15530.3843 315.6696 -15512.2158 -15512.3101 313.8361 PRESSURE: 438450 0 0 0 0 0 0 0 0 0 GPRESSURE: 438450 0 0 0 0 0 0 0 0 0 PRESSAVG: 438450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438450 0 0 0 0 0 0 0 0 0 ENERGY: 438450 228.8422 701.4091 298.2501 45.8716 -22714.7098 1553.3732 1.7982 0.0000 4354.8299 -15530.3355 313.8939 -15512.1901 -15511.8700 313.9398 PRESSURE: 438500 0 0 0 0 0 0 0 0 0 GPRESSURE: 438500 0 0 0 0 0 0 0 0 0 PRESSAVG: 438500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438500 0 0 0 0 0 0 0 0 0 TIMING: 438500 CPU: 62291.4, 0.141015/step Wall: 62359.4, 0.141659/step, 2.42 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 438500 225.4612 729.0189 289.7420 38.3807 -22674.6110 1505.9827 2.6301 0.0000 4352.8448 -15530.5506 313.7508 -15512.3827 -15512.0254 314.6688 PRESSURE: 438550 0 0 0 0 0 0 0 0 0 GPRESSURE: 438550 0 0 0 0 0 0 0 0 0 PRESSAVG: 438550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438550 0 0 0 0 0 0 0 0 0 ENERGY: 438550 247.9504 743.4893 294.8526 43.5237 -22947.5118 1690.7260 4.9190 0.0000 4390.3405 -15531.7103 316.4535 -15513.6304 -15512.7581 313.4284 PRESSURE: 438600 0 0 0 0 0 0 0 0 0 GPRESSURE: 438600 0 0 0 0 0 0 0 0 0 PRESSAVG: 438600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438600 0 0 0 0 0 0 0 0 0 ENERGY: 438600 240.4632 711.5471 306.6223 43.7069 -22824.0888 1681.7579 5.5151 0.0000 4304.4658 -15530.0106 310.2637 -15511.6098 -15511.8361 315.6124 PRESSURE: 438650 0 0 0 0 0 0 0 0 0 GPRESSURE: 438650 0 0 0 0 0 0 0 0 0 PRESSAVG: 438650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438650 0 0 0 0 0 0 0 0 0 ENERGY: 438650 220.4646 719.3267 298.4063 35.8019 -22918.8140 1760.6427 4.5376 0.0000 4349.4692 -15530.1651 313.5075 -15511.8573 -15512.2045 314.2615 PRESSURE: 438700 0 0 0 0 0 0 0 0 0 GPRESSURE: 438700 0 0 0 0 0 0 0 0 0 PRESSAVG: 438700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438700 0 0 0 0 0 0 0 0 0 ENERGY: 438700 238.0234 701.0246 289.7178 40.8154 -22800.4389 1559.6661 3.8702 0.0000 4436.2593 -15531.0620 319.7633 -15513.4954 -15511.6999 313.7028 PRESSURE: 438750 0 0 0 0 0 0 0 0 0 GPRESSURE: 438750 0 0 0 0 0 0 0 0 0 PRESSAVG: 438750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438750 0 0 0 0 0 0 0 0 0 ENERGY: 438750 200.5190 691.3453 283.7446 36.2944 -22748.9489 1653.6454 2.4653 0.0000 4351.5195 -15529.4153 313.6553 -15511.2780 -15511.9066 317.0871 PRESSURE: 438800 0 0 0 0 0 0 0 0 0 GPRESSURE: 438800 0 0 0 0 0 0 0 0 0 PRESSAVG: 438800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438800 0 0 0 0 0 0 0 0 0 ENERGY: 438800 217.3761 681.2423 297.4844 38.7985 -22781.3305 1641.6080 2.8656 0.0000 4371.5424 -15530.4132 315.0985 -15512.8647 -15512.3143 312.3959 PRESSURE: 438850 0 0 0 0 0 0 0 0 0 GPRESSURE: 438850 0 0 0 0 0 0 0 0 0 PRESSAVG: 438850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438850 0 0 0 0 0 0 0 0 0 ENERGY: 438850 238.7662 680.8733 306.4442 43.5867 -22799.5002 1663.0677 6.5406 0.0000 4330.5930 -15529.6286 312.1469 -15511.7870 -15512.2348 313.3045 PRESSURE: 438900 0 0 0 0 0 0 0 0 0 GPRESSURE: 438900 0 0 0 0 0 0 0 0 0 PRESSAVG: 438900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438900 0 0 0 0 0 0 0 0 0 ENERGY: 438900 204.6587 671.6754 298.1276 39.0872 -22847.4993 1680.8036 4.5960 0.0000 4416.3113 -15532.2395 318.3254 -15514.8231 -15512.6478 315.7619 PRESSURE: 438950 0 0 0 0 0 0 0 0 0 GPRESSURE: 438950 0 0 0 0 0 0 0 0 0 PRESSAVG: 438950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438950 0 0 0 0 0 0 0 0 0 ENERGY: 438950 245.7927 668.6964 285.6870 39.3521 -22756.4941 1574.1220 6.2866 0.0000 4407.1197 -15529.4376 317.6629 -15511.3780 -15511.7823 315.7927 PRESSURE: 439000 0 0 0 0 0 0 0 0 0 GPRESSURE: 439000 0 0 0 0 0 0 0 0 0 PRESSAVG: 439000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439000 0 0 0 0 0 0 0 0 0 TIMING: 439000 CPU: 62362.3, 0.141716/step Wall: 62430.2, 0.141696/step, 2.40096 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 439000 249.9127 653.6600 293.2702 36.5782 -22722.8223 1575.1373 4.6839 0.0000 4378.9128 -15530.6673 315.6298 -15512.8537 -15512.6034 313.5449 PRESSURE: 439050 0 0 0 0 0 0 0 0 0 GPRESSURE: 439050 0 0 0 0 0 0 0 0 0 PRESSAVG: 439050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439050 0 0 0 0 0 0 0 0 0 ENERGY: 439050 233.0908 714.5313 286.4660 35.9005 -22719.7651 1557.8085 5.5466 0.0000 4356.8606 -15529.5608 314.0402 -15511.3006 -15512.3075 314.6180 PRESSURE: 439100 0 0 0 0 0 0 0 0 0 GPRESSURE: 439100 0 0 0 0 0 0 0 0 0 PRESSAVG: 439100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439100 0 0 0 0 0 0 0 0 0 ENERGY: 439100 234.0774 689.0864 296.6377 46.5313 -22783.5712 1635.1438 4.0108 0.0000 4347.6216 -15530.4624 313.3743 -15512.4728 -15511.7702 314.4972 PRESSURE: 439150 0 0 0 0 0 0 0 0 0 GPRESSURE: 439150 0 0 0 0 0 0 0 0 0 PRESSAVG: 439150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439150 0 0 0 0 0 0 0 0 0 ENERGY: 439150 236.5590 697.0088 275.6415 38.2396 -22659.9350 1550.8850 3.7190 0.0000 4327.2893 -15530.5928 311.9088 -15512.8105 -15512.0273 313.6557 PRESSURE: 439200 0 0 0 0 0 0 0 0 0 GPRESSURE: 439200 0 0 0 0 0 0 0 0 0 PRESSAVG: 439200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439200 0 0 0 0 0 0 0 0 0 ENERGY: 439200 239.6395 730.3045 288.6181 37.8786 -22459.4558 1401.6978 7.0509 0.0000 4224.4563 -15529.8103 304.4966 -15512.1446 -15511.8042 310.4483 PRESSURE: 439250 0 0 0 0 0 0 0 0 0 GPRESSURE: 439250 0 0 0 0 0 0 0 0 0 PRESSAVG: 439250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439250 0 0 0 0 0 0 0 0 0 ENERGY: 439250 237.9903 681.3692 298.7443 40.6903 -22667.8925 1558.1133 4.1937 0.0000 4316.6252 -15530.1662 311.1401 -15512.2345 -15512.3989 309.9480 PRESSURE: 439300 0 0 0 0 0 0 0 0 0 GPRESSURE: 439300 0 0 0 0 0 0 0 0 0 PRESSAVG: 439300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439300 0 0 0 0 0 0 0 0 0 ENERGY: 439300 225.6692 707.5496 295.8214 45.2348 -22836.6975 1593.1246 4.4863 0.0000 4434.5912 -15530.2205 319.6430 -15512.0296 -15512.1434 313.5754 PRESSURE: 439350 0 0 0 0 0 0 0 0 0 GPRESSURE: 439350 0 0 0 0 0 0 0 0 0 PRESSAVG: 439350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439350 0 0 0 0 0 0 0 0 0 ENERGY: 439350 232.9834 683.1767 280.5724 42.5693 -22868.9686 1693.5463 5.9409 0.0000 4398.4344 -15531.7452 317.0369 -15513.9926 -15512.2629 316.4832 PRESSURE: 439400 0 0 0 0 0 0 0 0 0 GPRESSURE: 439400 0 0 0 0 0 0 0 0 0 PRESSAVG: 439400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439400 0 0 0 0 0 0 0 0 0 ENERGY: 439400 221.8415 685.6895 286.0748 48.2546 -22862.0096 1698.7224 1.9336 0.0000 4388.1495 -15531.3437 316.2955 -15513.4364 -15512.3514 317.4379 PRESSURE: 439450 0 0 0 0 0 0 0 0 0 GPRESSURE: 439450 0 0 0 0 0 0 0 0 0 PRESSAVG: 439450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439450 0 0 0 0 0 0 0 0 0 ENERGY: 439450 234.8708 696.8104 308.9788 38.8057 -22782.3586 1622.2218 6.2959 0.0000 4343.5844 -15530.7908 313.0833 -15512.5961 -15512.3867 314.0160 PRESSURE: 439500 0 0 0 0 0 0 0 0 0 GPRESSURE: 439500 0 0 0 0 0 0 0 0 0 PRESSAVG: 439500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439500 0 0 0 0 0 0 0 0 0 TIMING: 439500 CPU: 62432.7, 0.140935/step Wall: 62500.7, 0.140914/step, 2.36813 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 439500 237.1470 689.5804 304.5367 51.1970 -22749.6518 1576.1397 3.9504 0.0000 4356.5905 -15530.5100 314.0208 -15512.4214 -15512.1707 313.2433 PRESSURE: 439550 0 0 0 0 0 0 0 0 0 GPRESSURE: 439550 0 0 0 0 0 0 0 0 0 PRESSAVG: 439550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439550 0 0 0 0 0 0 0 0 0 ENERGY: 439550 215.6206 696.4315 287.5723 40.5830 -22748.4086 1596.2632 2.4488 0.0000 4377.5893 -15531.8998 315.5344 -15514.5700 -15512.3904 313.7350 PRESSURE: 439600 0 0 0 0 0 0 0 0 0 GPRESSURE: 439600 0 0 0 0 0 0 0 0 0 PRESSAVG: 439600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439600 0 0 0 0 0 0 0 0 0 ENERGY: 439600 220.5444 703.6020 292.2537 48.1342 -22741.1595 1569.0911 2.4285 0.0000 4374.6134 -15530.4921 315.3199 -15512.8071 -15512.0356 311.1899 PRESSURE: 439650 0 0 0 0 0 0 0 0 0 GPRESSURE: 439650 0 0 0 0 0 0 0 0 0 PRESSAVG: 439650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439650 0 0 0 0 0 0 0 0 0 ENERGY: 439650 220.7864 694.7014 305.6962 36.7012 -22689.1096 1541.7114 2.7030 0.0000 4356.7737 -15530.0363 314.0340 -15512.2120 -15512.2682 311.4169 PRESSURE: 439700 0 0 0 0 0 0 0 0 0 GPRESSURE: 439700 0 0 0 0 0 0 0 0 0 PRESSAVG: 439700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439700 0 0 0 0 0 0 0 0 0 ENERGY: 439700 259.3269 708.6272 303.9506 49.0641 -22955.8196 1731.7330 4.9897 0.0000 4369.5777 -15528.5504 314.9569 -15509.8588 -15512.5301 312.7471 PRESSURE: 439750 0 0 0 0 0 0 0 0 0 GPRESSURE: 439750 0 0 0 0 0 0 0 0 0 PRESSAVG: 439750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439750 0 0 0 0 0 0 0 0 0 ENERGY: 439750 223.6844 707.5203 305.7051 43.1268 -22816.6026 1620.5313 4.1529 0.0000 4380.6747 -15531.2071 315.7568 -15513.4070 -15511.7687 312.9312 PRESSURE: 439800 0 0 0 0 0 0 0 0 0 GPRESSURE: 439800 0 0 0 0 0 0 0 0 0 PRESSAVG: 439800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439800 0 0 0 0 0 0 0 0 0 ENERGY: 439800 233.8188 726.1552 310.0249 40.7951 -22733.1425 1523.8552 5.7479 0.0000 4361.6814 -15531.0640 314.3877 -15513.3811 -15511.9994 314.1273 PRESSURE: 439850 0 0 0 0 0 0 0 0 0 GPRESSURE: 439850 0 0 0 0 0 0 0 0 0 PRESSAVG: 439850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439850 0 0 0 0 0 0 0 0 0 ENERGY: 439850 238.7961 694.0043 305.0415 50.5378 -22735.7639 1566.4223 10.8179 0.0000 4339.6880 -15530.4561 312.8025 -15512.4274 -15512.5323 312.9235 PRESSURE: 439900 0 0 0 0 0 0 0 0 0 GPRESSURE: 439900 0 0 0 0 0 0 0 0 0 PRESSAVG: 439900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439900 0 0 0 0 0 0 0 0 0 ENERGY: 439900 236.0542 718.8821 300.6325 45.2126 -22725.8018 1540.2780 5.6364 0.0000 4349.8599 -15529.2460 313.5356 -15510.9926 -15511.8973 314.6590 PRESSURE: 439950 0 0 0 0 0 0 0 0 0 GPRESSURE: 439950 0 0 0 0 0 0 0 0 0 PRESSAVG: 439950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439950 0 0 0 0 0 0 0 0 0 ENERGY: 439950 225.7139 682.1330 302.1190 44.3343 -22852.2022 1644.6391 2.2230 0.0000 4418.6088 -15532.4310 318.4910 -15514.7231 -15513.0512 313.4667 PRESSURE: 440000 0 0 0 0 0 0 0 0 0 GPRESSURE: 440000 0 0 0 0 0 0 0 0 0 PRESSAVG: 440000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440000 0 0 0 0 0 0 0 0 0 TIMING: 440000 CPU: 62503.4, 0.141363/step Wall: 62571.4, 0.141342/step, 2.3557 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 440000 227.6955 732.1381 290.3665 44.8961 -22880.8372 1651.9412 3.1447 0.0000 4399.7858 -15530.8693 317.1343 -15512.8833 -15512.2105 313.9076 PRESSURE: 440050 0 0 0 0 0 0 0 0 0 GPRESSURE: 440050 0 0 0 0 0 0 0 0 0 PRESSAVG: 440050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440050 0 0 0 0 0 0 0 0 0 ENERGY: 440050 217.1992 728.7474 294.4530 46.8656 -22818.5487 1647.0364 2.8516 0.0000 4351.6968 -15529.6987 313.6680 -15511.1357 -15512.2251 316.2196 PRESSURE: 440100 0 0 0 0 0 0 0 0 0 GPRESSURE: 440100 0 0 0 0 0 0 0 0 0 PRESSAVG: 440100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440100 0 0 0 0 0 0 0 0 0 ENERGY: 440100 267.3574 679.8069 294.2540 39.0668 -22737.0410 1584.7057 4.7610 0.0000 4337.6534 -15529.4359 312.6558 -15511.0085 -15511.8298 314.8427 PRESSURE: 440150 0 0 0 0 0 0 0 0 0 GPRESSURE: 440150 0 0 0 0 0 0 0 0 0 PRESSAVG: 440150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440150 0 0 0 0 0 0 0 0 0 ENERGY: 440150 224.6097 709.3155 311.6931 45.4414 -22886.2940 1660.6672 2.6160 0.0000 4400.1558 -15531.7954 317.1609 -15513.9552 -15512.2500 315.8570 PRESSURE: 440200 0 0 0 0 0 0 0 0 0 GPRESSURE: 440200 0 0 0 0 0 0 0 0 0 PRESSAVG: 440200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440200 0 0 0 0 0 0 0 0 0 ENERGY: 440200 248.3844 718.5584 289.3393 37.8784 -22683.8077 1502.7843 4.8142 0.0000 4352.9621 -15529.0866 313.7592 -15510.2898 -15512.0596 316.6388 PRESSURE: 440250 0 0 0 0 0 0 0 0 0 GPRESSURE: 440250 0 0 0 0 0 0 0 0 0 PRESSAVG: 440250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440250 0 0 0 0 0 0 0 0 0 ENERGY: 440250 226.2520 712.8283 296.6363 39.9962 -22842.3117 1581.6547 4.1375 0.0000 4449.4370 -15531.3696 320.7131 -15513.3131 -15512.0463 314.4453 PRESSURE: 440300 0 0 0 0 0 0 0 0 0 GPRESSURE: 440300 0 0 0 0 0 0 0 0 0 PRESSAVG: 440300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440300 0 0 0 0 0 0 0 0 0 ENERGY: 440300 219.7123 747.2539 301.0563 41.9509 -22785.7357 1584.3167 2.3932 0.0000 4358.2188 -15530.8338 314.1381 -15512.7844 -15512.1606 316.3226 PRESSURE: 440350 0 0 0 0 0 0 0 0 0 GPRESSURE: 440350 0 0 0 0 0 0 0 0 0 PRESSAVG: 440350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440350 0 0 0 0 0 0 0 0 0 ENERGY: 440350 256.7460 763.8795 294.6194 45.4302 -22756.4161 1543.5350 6.8482 0.0000 4316.3717 -15528.9859 311.1218 -15510.3786 -15511.6652 314.3329 PRESSURE: 440400 0 0 0 0 0 0 0 0 0 GPRESSURE: 440400 0 0 0 0 0 0 0 0 0 PRESSAVG: 440400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440400 0 0 0 0 0 0 0 0 0 ENERGY: 440400 246.4508 697.6881 290.3393 45.4148 -22963.1981 1701.8030 2.3485 0.0000 4448.4255 -15530.7281 320.6402 -15512.2361 -15512.2910 315.5354 PRESSURE: 440450 0 0 0 0 0 0 0 0 0 GPRESSURE: 440450 0 0 0 0 0 0 0 0 0 PRESSAVG: 440450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440450 0 0 0 0 0 0 0 0 0 ENERGY: 440450 248.0340 712.7168 301.9475 40.3670 -22920.6846 1664.2364 1.8003 0.0000 4419.7644 -15531.8182 318.5743 -15513.6369 -15512.2257 317.0189 PRESSURE: 440500 0 0 0 0 0 0 0 0 0 GPRESSURE: 440500 0 0 0 0 0 0 0 0 0 PRESSAVG: 440500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440500 0 0 0 0 0 0 0 0 0 TIMING: 440500 CPU: 62574.6, 0.142342/step Wall: 62642.9, 0.142988/step, 2.36327 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 440500 239.7027 718.7189 293.7045 41.7953 -22628.2645 1505.6142 3.1305 0.0000 4296.8396 -15528.7588 309.7140 -15509.7137 -15511.8409 314.3094 PRESSURE: 440550 0 0 0 0 0 0 0 0 0 GPRESSURE: 440550 0 0 0 0 0 0 0 0 0 PRESSAVG: 440550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440550 0 0 0 0 0 0 0 0 0 ENERGY: 440550 225.3856 726.4292 307.4823 42.9954 -22794.8180 1549.5768 7.4237 0.0000 4404.5312 -15530.9938 317.4763 -15512.4531 -15512.4985 313.9757 PRESSURE: 440600 0 0 0 0 0 0 0 0 0 GPRESSURE: 440600 0 0 0 0 0 0 0 0 0 PRESSAVG: 440600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440600 0 0 0 0 0 0 0 0 0 ENERGY: 440600 253.3148 749.9749 311.4122 47.0338 -22846.7332 1609.2557 6.4595 0.0000 4339.3766 -15529.9058 312.7800 -15511.0058 -15511.8433 315.7646 PRESSURE: 440650 0 0 0 0 0 0 0 0 0 GPRESSURE: 440650 0 0 0 0 0 0 0 0 0 PRESSAVG: 440650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440650 0 0 0 0 0 0 0 0 0 ENERGY: 440650 255.5063 731.8550 297.7526 38.4992 -22857.0231 1562.9794 2.2014 0.0000 4437.1731 -15531.0561 319.8291 -15512.4378 -15512.3115 317.1230 PRESSURE: 440700 0 0 0 0 0 0 0 0 0 GPRESSURE: 440700 0 0 0 0 0 0 0 0 0 PRESSAVG: 440700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440700 0 0 0 0 0 0 0 0 0 ENERGY: 440700 241.7112 749.7483 310.5579 43.6262 -22999.9435 1715.2791 5.5658 0.0000 4402.8801 -15530.5749 317.3573 -15511.7487 -15511.9255 317.1492 PRESSURE: 440750 0 0 0 0 0 0 0 0 0 GPRESSURE: 440750 0 0 0 0 0 0 0 0 0 PRESSAVG: 440750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440750 0 0 0 0 0 0 0 0 0 ENERGY: 440750 240.7468 708.8987 294.8501 37.1676 -22898.9555 1681.3382 3.6247 0.0000 4400.6940 -15531.6353 317.1997 -15513.6557 -15511.8894 317.4860 PRESSURE: 440800 0 0 0 0 0 0 0 0 0 GPRESSURE: 440800 0 0 0 0 0 0 0 0 0 PRESSAVG: 440800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440800 0 0 0 0 0 0 0 0 0 ENERGY: 440800 247.8514 701.2756 281.9220 40.1966 -22671.8366 1549.7447 8.1482 0.0000 4311.6942 -15531.0039 310.7847 -15512.8555 -15512.1681 314.1116 PRESSURE: 440850 0 0 0 0 0 0 0 0 0 GPRESSURE: 440850 0 0 0 0 0 0 0 0 0 PRESSAVG: 440850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440850 0 0 0 0 0 0 0 0 0 ENERGY: 440850 237.8641 709.4817 300.5264 49.1518 -22653.1581 1514.7077 3.2757 0.0000 4309.4307 -15528.7201 310.6215 -15509.8744 -15511.9555 310.8535 PRESSURE: 440900 0 0 0 0 0 0 0 0 0 GPRESSURE: 440900 0 0 0 0 0 0 0 0 0 PRESSAVG: 440900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440900 0 0 0 0 0 0 0 0 0 ENERGY: 440900 257.8694 731.2201 298.9469 35.9523 -22738.1143 1592.6018 3.1532 0.0000 4287.8502 -15530.5205 309.0660 -15512.2890 -15512.0031 312.4312 PRESSURE: 440950 0 0 0 0 0 0 0 0 0 GPRESSURE: 440950 0 0 0 0 0 0 0 0 0 PRESSAVG: 440950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440950 0 0 0 0 0 0 0 0 0 ENERGY: 440950 228.6714 706.2631 295.1179 45.6401 -22822.3217 1651.8857 2.0136 0.0000 4362.1634 -15530.5664 314.4225 -15512.1511 -15512.2650 312.5434 PRESSURE: 441000 0 0 0 0 0 0 0 0 0 GPRESSURE: 441000 0 0 0 0 0 0 0 0 0 PRESSAVG: 441000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441000 0 0 0 0 0 0 0 0 0 TIMING: 441000 CPU: 62645.8, 0.14242/step Wall: 62714.1, 0.1424/step, 2.33377 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 441000 247.8152 733.9053 300.0771 41.6796 -22808.1856 1653.2272 2.2281 0.0000 4300.1439 -15529.1092 309.9521 -15510.6246 -15511.3814 315.4229 PRESSURE: 441050 0 0 0 0 0 0 0 0 0 GPRESSURE: 441050 0 0 0 0 0 0 0 0 0 PRESSAVG: 441050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441050 0 0 0 0 0 0 0 0 0 ENERGY: 441050 269.9467 732.3623 278.3322 42.2188 -22788.6531 1569.3142 4.1281 0.0000 4362.3062 -15530.0446 314.4328 -15511.8141 -15512.4437 312.3961 PRESSURE: 441100 0 0 0 0 0 0 0 0 0 GPRESSURE: 441100 0 0 0 0 0 0 0 0 0 PRESSAVG: 441100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441100 0 0 0 0 0 0 0 0 0 ENERGY: 441100 240.1421 735.7040 289.0342 34.9077 -22828.9678 1587.4643 5.2679 0.0000 4405.7415 -15530.7060 317.5636 -15512.4872 -15512.4841 315.9342 PRESSURE: 441150 0 0 0 0 0 0 0 0 0 GPRESSURE: 441150 0 0 0 0 0 0 0 0 0 PRESSAVG: 441150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441150 0 0 0 0 0 0 0 0 0 ENERGY: 441150 217.4035 723.4664 298.1654 37.2908 -22836.6531 1679.6921 4.0388 0.0000 4345.5270 -15531.0690 313.2233 -15513.0551 -15512.1871 314.3047 PRESSURE: 441200 0 0 0 0 0 0 0 0 0 GPRESSURE: 441200 0 0 0 0 0 0 0 0 0 PRESSAVG: 441200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441200 0 0 0 0 0 0 0 0 0 ENERGY: 441200 219.8004 698.2858 296.0008 41.6195 -22773.4725 1654.8176 8.6157 0.0000 4322.8429 -15531.4898 311.5883 -15513.8331 -15511.8982 312.9031 PRESSURE: 441250 0 0 0 0 0 0 0 0 0 GPRESSURE: 441250 0 0 0 0 0 0 0 0 0 PRESSAVG: 441250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441250 0 0 0 0 0 0 0 0 0 ENERGY: 441250 241.0389 727.1300 280.1948 40.6039 -22805.9808 1613.4901 5.3357 0.0000 4368.3251 -15529.8622 314.8666 -15511.6493 -15512.0108 313.0030 PRESSURE: 441300 0 0 0 0 0 0 0 0 0 GPRESSURE: 441300 0 0 0 0 0 0 0 0 0 PRESSAVG: 441300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441300 0 0 0 0 0 0 0 0 0 ENERGY: 441300 228.0981 740.0242 267.2216 35.9004 -22788.2479 1573.2325 8.2488 0.0000 4404.9319 -15530.5904 317.5052 -15512.6765 -15512.1185 314.1699 PRESSURE: 441350 0 0 0 0 0 0 0 0 0 GPRESSURE: 441350 0 0 0 0 0 0 0 0 0 PRESSAVG: 441350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441350 0 0 0 0 0 0 0 0 0 ENERGY: 441350 217.0921 723.0685 294.7589 38.8079 -22804.0674 1649.1966 3.2094 0.0000 4346.3516 -15531.5824 313.2828 -15514.0513 -15512.1662 313.3307 PRESSURE: 441400 0 0 0 0 0 0 0 0 0 GPRESSURE: 441400 0 0 0 0 0 0 0 0 0 PRESSAVG: 441400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441400 0 0 0 0 0 0 0 0 0 ENERGY: 441400 224.7183 747.9503 300.0931 45.0663 -22689.9209 1539.7510 5.2394 0.0000 4298.8033 -15528.2992 309.8555 -15509.7114 -15511.6895 313.2929 PRESSURE: 441450 0 0 0 0 0 0 0 0 0 GPRESSURE: 441450 0 0 0 0 0 0 0 0 0 PRESSAVG: 441450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441450 0 0 0 0 0 0 0 0 0 ENERGY: 441450 230.6989 698.1169 280.3886 39.9682 -22811.5235 1690.8163 3.8533 0.0000 4337.4141 -15530.2673 312.6386 -15512.5278 -15511.9689 313.2689 PRESSURE: 441500 0 0 0 0 0 0 0 0 0 GPRESSURE: 441500 0 0 0 0 0 0 0 0 0 PRESSAVG: 441500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441500 0 0 0 0 0 0 0 0 0 TIMING: 441500 CPU: 62716.8, 0.142046/step Wall: 62785.1, 0.142026/step, 2.30793 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 441500 214.6510 698.7720 300.7428 36.1342 -22621.6328 1455.0816 3.9850 0.0000 4382.0814 -15530.1849 315.8581 -15512.5359 -15511.6078 314.2001 PRESSURE: 441550 0 0 0 0 0 0 0 0 0 GPRESSURE: 441550 0 0 0 0 0 0 0 0 0 PRESSAVG: 441550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441550 0 0 0 0 0 0 0 0 0 ENERGY: 441550 239.3201 703.4735 292.1970 41.8553 -22744.3052 1520.7893 7.2577 0.0000 4408.1137 -15531.2986 317.7345 -15513.4496 -15512.6889 313.1445 PRESSURE: 441600 0 0 0 0 0 0 0 0 0 GPRESSURE: 441600 0 0 0 0 0 0 0 0 0 PRESSAVG: 441600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441600 0 0 0 0 0 0 0 0 0 ENERGY: 441600 226.1232 738.2377 293.0800 45.1625 -22768.3005 1598.8852 8.3849 0.0000 4329.7822 -15528.6449 312.0885 -15510.0666 -15511.4439 314.8963 PRESSURE: 441650 0 0 0 0 0 0 0 0 0 GPRESSURE: 441650 0 0 0 0 0 0 0 0 0 PRESSAVG: 441650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441650 0 0 0 0 0 0 0 0 0 ENERGY: 441650 240.3084 716.2665 302.1034 41.6661 -22708.5042 1549.8571 2.7946 0.0000 4325.6618 -15529.8463 311.7915 -15511.5489 -15511.7809 313.3543 PRESSURE: 441700 0 0 0 0 0 0 0 0 0 GPRESSURE: 441700 0 0 0 0 0 0 0 0 0 PRESSAVG: 441700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441700 0 0 0 0 0 0 0 0 0 ENERGY: 441700 237.5815 707.8294 301.8464 43.8178 -22858.5695 1633.1985 5.8042 0.0000 4397.2746 -15531.2171 316.9533 -15513.1489 -15512.2915 314.6584 PRESSURE: 441750 0 0 0 0 0 0 0 0 0 GPRESSURE: 441750 0 0 0 0 0 0 0 0 0 PRESSAVG: 441750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441750 0 0 0 0 0 0 0 0 0 ENERGY: 441750 243.5330 718.9782 309.8291 38.8637 -22872.4598 1678.3733 4.4975 0.0000 4348.5493 -15529.8357 313.4412 -15511.2895 -15511.7325 316.0230 PRESSURE: 441800 0 0 0 0 0 0 0 0 0 GPRESSURE: 441800 0 0 0 0 0 0 0 0 0 PRESSAVG: 441800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441800 0 0 0 0 0 0 0 0 0 ENERGY: 441800 242.4053 719.0852 297.4338 37.3878 -22784.1295 1617.0129 2.8175 0.0000 4339.1764 -15528.8105 312.7656 -15510.1115 -15511.5318 315.1673 PRESSURE: 441850 0 0 0 0 0 0 0 0 0 GPRESSURE: 441850 0 0 0 0 0 0 0 0 0 PRESSAVG: 441850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441850 0 0 0 0 0 0 0 0 0 ENERGY: 441850 246.2371 716.9772 294.0589 38.4265 -22727.1100 1537.0852 4.3980 0.0000 4358.7401 -15531.1871 314.1757 -15513.3698 -15512.1956 311.7002 PRESSURE: 441900 0 0 0 0 0 0 0 0 0 GPRESSURE: 441900 0 0 0 0 0 0 0 0 0 PRESSAVG: 441900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441900 0 0 0 0 0 0 0 0 0 ENERGY: 441900 238.6567 695.5690 308.4071 41.8525 -22812.4941 1617.4713 3.5919 0.0000 4376.9220 -15530.0237 315.4863 -15511.5635 -15512.4067 314.5029 PRESSURE: 441950 0 0 0 0 0 0 0 0 0 GPRESSURE: 441950 0 0 0 0 0 0 0 0 0 PRESSAVG: 441950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441950 0 0 0 0 0 0 0 0 0 ENERGY: 441950 213.1336 741.0070 312.3542 41.2026 -22817.9932 1635.1755 7.6087 0.0000 4336.5250 -15530.9866 312.5745 -15512.8441 -15511.8882 315.8872 PRESSURE: 442000 0 0 0 0 0 0 0 0 0 GPRESSURE: 442000 0 0 0 0 0 0 0 0 0 PRESSAVG: 442000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442000 0 0 0 0 0 0 0 0 0 TIMING: 442000 CPU: 62787.6, 0.141462/step Wall: 62855.8, 0.141442/step, 2.27879 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 442000 231.2574 701.7289 306.9212 47.0125 -22937.5850 1678.2668 2.3376 0.0000 4439.2283 -15530.8322 319.9773 -15512.5257 -15512.4554 317.4465 PRESSURE: 442050 0 0 0 0 0 0 0 0 0 GPRESSURE: 442050 0 0 0 0 0 0 0 0 0 PRESSAVG: 442050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442050 0 0 0 0 0 0 0 0 0 ENERGY: 442050 207.5124 741.7916 305.4595 36.8225 -22847.7372 1697.8296 5.3286 0.0000 4322.7816 -15530.2115 311.5838 -15511.7115 -15512.1957 315.3277 PRESSURE: 442100 0 0 0 0 0 0 0 0 0 GPRESSURE: 442100 0 0 0 0 0 0 0 0 0 PRESSAVG: 442100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442100 0 0 0 0 0 0 0 0 0 ENERGY: 442100 236.8051 689.6990 303.2056 46.0888 -22727.1230 1570.5457 6.6455 0.0000 4344.4430 -15529.6902 313.1452 -15511.0243 -15511.7727 316.5477 PRESSURE: 442150 0 0 0 0 0 0 0 0 0 GPRESSURE: 442150 0 0 0 0 0 0 0 0 0 PRESSAVG: 442150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442150 0 0 0 0 0 0 0 0 0 ENERGY: 442150 235.9924 735.4210 295.5564 40.8040 -22870.7242 1661.2414 4.7534 0.0000 4367.6889 -15529.2668 314.8207 -15510.5527 -15511.8780 316.5032 PRESSURE: 442200 0 0 0 0 0 0 0 0 0 GPRESSURE: 442200 0 0 0 0 0 0 0 0 0 PRESSAVG: 442200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442200 0 0 0 0 0 0 0 0 0 ENERGY: 442200 237.5475 699.8614 320.4489 36.4385 -22848.2296 1650.2375 2.8864 0.0000 4371.5997 -15529.2098 315.1026 -15510.7349 -15511.6294 315.3599 PRESSURE: 442250 0 0 0 0 0 0 0 0 0 GPRESSURE: 442250 0 0 0 0 0 0 0 0 0 PRESSAVG: 442250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442250 0 0 0 0 0 0 0 0 0 ENERGY: 442250 250.1122 726.8833 313.9528 37.9396 -22863.2319 1660.4625 3.5937 0.0000 4340.5436 -15529.7442 312.8641 -15511.4105 -15511.9230 316.2984 PRESSURE: 442300 0 0 0 0 0 0 0 0 0 GPRESSURE: 442300 0 0 0 0 0 0 0 0 0 PRESSAVG: 442300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442300 0 0 0 0 0 0 0 0 0 ENERGY: 442300 243.2940 707.3385 294.6643 40.9652 -22784.5596 1537.8670 3.2052 0.0000 4426.4168 -15530.8086 319.0538 -15512.9725 -15511.8694 315.1934 PRESSURE: 442350 0 0 0 0 0 0 0 0 0 GPRESSURE: 442350 0 0 0 0 0 0 0 0 0 PRESSAVG: 442350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442350 0 0 0 0 0 0 0 0 0 ENERGY: 442350 233.7539 674.1403 299.1391 40.2352 -22755.5865 1600.6901 7.6767 0.0000 4369.2103 -15530.7410 314.9304 -15512.9370 -15511.4861 316.1802 PRESSURE: 442400 0 0 0 0 0 0 0 0 0 GPRESSURE: 442400 0 0 0 0 0 0 0 0 0 PRESSAVG: 442400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442400 0 0 0 0 0 0 0 0 0 ENERGY: 442400 231.8407 720.4037 323.7911 39.9331 -22828.0298 1614.9539 1.8290 0.0000 4365.8361 -15529.4422 314.6872 -15511.0689 -15511.9172 316.0140 PRESSURE: 442450 0 0 0 0 0 0 0 0 0 GPRESSURE: 442450 0 0 0 0 0 0 0 0 0 PRESSAVG: 442450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442450 0 0 0 0 0 0 0 0 0 ENERGY: 442450 205.7397 704.3423 288.2402 39.0464 -22789.3583 1617.0585 2.9581 0.0000 4401.5231 -15530.4501 317.2595 -15512.2567 -15512.3474 315.0354 PRESSURE: 442500 0 0 0 0 0 0 0 0 0 GPRESSURE: 442500 0 0 0 0 0 0 0 0 0 PRESSAVG: 442500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442500 0 0 0 0 0 0 0 0 0 TIMING: 442500 CPU: 62858.8, 0.142536/step Wall: 62927.4, 0.143182/step, 2.28694 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 442500 237.0485 678.8223 297.2317 37.1591 -22740.1742 1603.4673 6.6217 0.0000 4349.0442 -15530.7795 313.4768 -15512.9437 -15512.0484 314.4653 PRESSURE: 442550 0 0 0 0 0 0 0 0 0 GPRESSURE: 442550 0 0 0 0 0 0 0 0 0 PRESSAVG: 442550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442550 0 0 0 0 0 0 0 0 0 ENERGY: 442550 239.0310 736.1195 289.4242 41.9246 -22683.3114 1504.7196 1.4329 0.0000 4341.1121 -15529.5474 312.9051 -15511.5198 -15511.6354 313.1203 PRESSURE: 442600 0 0 0 0 0 0 0 0 0 GPRESSURE: 442600 0 0 0 0 0 0 0 0 0 PRESSAVG: 442600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442600 0 0 0 0 0 0 0 0 0 ENERGY: 442600 247.7268 735.8661 295.2326 40.3703 -22861.5880 1627.3177 2.5874 0.0000 4382.1880 -15530.2992 315.8658 -15512.4450 -15512.0464 314.9294 PRESSURE: 442650 0 0 0 0 0 0 0 0 0 GPRESSURE: 442650 0 0 0 0 0 0 0 0 0 PRESSAVG: 442650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442650 0 0 0 0 0 0 0 0 0 ENERGY: 442650 252.2849 684.1205 281.9147 46.2144 -22818.0842 1623.1115 5.7964 0.0000 4393.6821 -15530.9598 316.6943 -15513.3036 -15511.8002 316.9505 PRESSURE: 442700 0 0 0 0 0 0 0 0 0 GPRESSURE: 442700 0 0 0 0 0 0 0 0 0 PRESSAVG: 442700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442700 0 0 0 0 0 0 0 0 0 ENERGY: 442700 232.3084 713.0115 289.8058 38.0319 -22746.2217 1559.7085 4.9438 0.0000 4378.1894 -15530.2225 315.5776 -15512.1531 -15512.5633 316.0852 PRESSURE: 442750 0 0 0 0 0 0 0 0 0 GPRESSURE: 442750 0 0 0 0 0 0 0 0 0 PRESSAVG: 442750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442750 0 0 0 0 0 0 0 0 0 ENERGY: 442750 235.0012 735.5599 302.3973 43.5440 -22804.8964 1614.8771 3.3638 0.0000 4341.4455 -15528.7075 312.9291 -15510.0400 -15512.1986 312.1375 PRESSURE: 442800 0 0 0 0 0 0 0 0 0 GPRESSURE: 442800 0 0 0 0 0 0 0 0 0 PRESSAVG: 442800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442800 0 0 0 0 0 0 0 0 0 ENERGY: 442800 258.4186 693.7799 299.6327 38.9325 -22842.7510 1646.6954 3.8731 0.0000 4370.1540 -15531.2648 314.9984 -15513.6298 -15511.7477 317.2314 PRESSURE: 442850 0 0 0 0 0 0 0 0 0 GPRESSURE: 442850 0 0 0 0 0 0 0 0 0 PRESSAVG: 442850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442850 0 0 0 0 0 0 0 0 0 ENERGY: 442850 242.1601 727.1979 298.5225 46.2742 -22721.1340 1550.2594 4.6674 0.0000 4322.5835 -15529.4689 311.5696 -15511.3750 -15511.6068 313.2670 PRESSURE: 442900 0 0 0 0 0 0 0 0 0 GPRESSURE: 442900 0 0 0 0 0 0 0 0 0 PRESSAVG: 442900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442900 0 0 0 0 0 0 0 0 0 ENERGY: 442900 225.1351 732.5624 296.0258 47.1149 -22831.7736 1551.1915 4.4871 0.0000 4445.1970 -15530.0597 320.4075 -15512.0065 -15511.7998 316.0134 PRESSURE: 442950 0 0 0 0 0 0 0 0 0 GPRESSURE: 442950 0 0 0 0 0 0 0 0 0 PRESSAVG: 442950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442950 0 0 0 0 0 0 0 0 0 ENERGY: 442950 227.8883 713.7067 303.0640 41.9080 -22748.3650 1566.6797 3.6132 0.0000 4362.2414 -15529.2636 314.4281 -15511.0138 -15511.6880 316.7854 PRESSURE: 443000 0 0 0 0 0 0 0 0 0 GPRESSURE: 443000 0 0 0 0 0 0 0 0 0 PRESSAVG: 443000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443000 0 0 0 0 0 0 0 0 0 TIMING: 443000 CPU: 62929.8, 0.14196/step Wall: 62998.4, 0.141938/step, 2.24736 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 443000 247.6819 731.5205 297.3294 39.1885 -22985.3493 1730.4107 3.5246 0.0000 4407.2366 -15528.4570 317.6713 -15509.8441 -15511.8059 316.2125 PRESSURE: 443050 0 0 0 0 0 0 0 0 0 GPRESSURE: 443050 0 0 0 0 0 0 0 0 0 PRESSAVG: 443050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443050 0 0 0 0 0 0 0 0 0 ENERGY: 443050 241.6241 720.5909 288.7870 42.5223 -22791.3788 1614.1789 2.7050 0.0000 4351.0792 -15529.8914 313.6235 -15511.6530 -15512.2053 316.3417 PRESSURE: 443100 0 0 0 0 0 0 0 0 0 GPRESSURE: 443100 0 0 0 0 0 0 0 0 0 PRESSAVG: 443100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443100 0 0 0 0 0 0 0 0 0 ENERGY: 443100 236.0645 728.4697 292.4261 44.9742 -22795.8634 1610.5082 3.1857 0.0000 4349.8907 -15530.3442 313.5379 -15512.3700 -15512.0147 311.8722 PRESSURE: 443150 0 0 0 0 0 0 0 0 0 GPRESSURE: 443150 0 0 0 0 0 0 0 0 0 PRESSAVG: 443150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443150 0 0 0 0 0 0 0 0 0 ENERGY: 443150 249.5234 731.1275 285.2750 42.9166 -22668.5466 1495.2628 4.7480 0.0000 4330.5609 -15529.1324 312.1446 -15510.8765 -15511.9326 314.1187 PRESSURE: 443200 0 0 0 0 0 0 0 0 0 GPRESSURE: 443200 0 0 0 0 0 0 0 0 0 PRESSAVG: 443200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443200 0 0 0 0 0 0 0 0 0 ENERGY: 443200 232.5728 754.1866 304.4922 40.5136 -22776.6684 1520.5709 5.4596 0.0000 4389.0012 -15529.8715 316.3569 -15511.5590 -15512.4764 315.7907 PRESSURE: 443250 0 0 0 0 0 0 0 0 0 GPRESSURE: 443250 0 0 0 0 0 0 0 0 0 PRESSAVG: 443250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443250 0 0 0 0 0 0 0 0 0 ENERGY: 443250 230.9978 687.1883 308.6328 41.7919 -22921.3729 1664.2795 2.1885 0.0000 4453.9356 -15532.3584 321.0374 -15514.6841 -15512.3765 316.5375 PRESSURE: 443300 0 0 0 0 0 0 0 0 0 GPRESSURE: 443300 0 0 0 0 0 0 0 0 0 PRESSAVG: 443300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443300 0 0 0 0 0 0 0 0 0 ENERGY: 443300 231.2661 711.0610 291.5033 44.9548 -22876.5307 1616.3100 6.1917 0.0000 4444.4762 -15530.7676 320.3555 -15512.7723 -15512.0937 316.1261 PRESSURE: 443350 0 0 0 0 0 0 0 0 0 GPRESSURE: 443350 0 0 0 0 0 0 0 0 0 PRESSAVG: 443350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443350 0 0 0 0 0 0 0 0 0 ENERGY: 443350 231.5141 684.2766 307.5232 49.1908 -22938.1850 1702.0008 5.2675 0.0000 4426.9866 -15531.4253 319.0949 -15513.4291 -15512.3611 316.5809 PRESSURE: 443400 0 0 0 0 0 0 0 0 0 GPRESSURE: 443400 0 0 0 0 0 0 0 0 0 PRESSAVG: 443400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443400 0 0 0 0 0 0 0 0 0 ENERGY: 443400 212.2248 704.8470 293.0974 43.5216 -22815.3121 1606.1210 2.7332 0.0000 4421.0751 -15531.6921 318.6688 -15513.7547 -15511.9769 315.8227 PRESSURE: 443450 0 0 0 0 0 0 0 0 0 GPRESSURE: 443450 0 0 0 0 0 0 0 0 0 PRESSAVG: 443450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443450 0 0 0 0 0 0 0 0 0 ENERGY: 443450 211.5483 705.1609 294.5386 40.3599 -22850.8225 1666.5567 3.5139 0.0000 4398.4886 -15530.6554 317.0408 -15512.3278 -15512.0685 315.4838 PRESSURE: 443500 0 0 0 0 0 0 0 0 0 GPRESSURE: 443500 0 0 0 0 0 0 0 0 0 PRESSAVG: 443500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443500 0 0 0 0 0 0 0 0 0 TIMING: 443500 CPU: 63000.7, 0.141864/step Wall: 63069.3, 0.141845/step, 2.22618 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 443500 238.7754 701.4631 315.3309 46.2934 -22867.0140 1619.8918 3.0598 0.0000 4412.3934 -15529.8063 318.0430 -15511.5009 -15511.9802 316.2993 PRESSURE: 443550 0 0 0 0 0 0 0 0 0 GPRESSURE: 443550 0 0 0 0 0 0 0 0 0 PRESSAVG: 443550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443550 0 0 0 0 0 0 0 0 0 ENERGY: 443550 249.6850 694.2943 292.1597 40.4842 -22807.9421 1673.4525 3.7856 0.0000 4323.6832 -15530.3976 311.6488 -15512.4928 -15511.8176 313.6368 PRESSURE: 443600 0 0 0 0 0 0 0 0 0 GPRESSURE: 443600 0 0 0 0 0 0 0 0 0 PRESSAVG: 443600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443600 0 0 0 0 0 0 0 0 0 ENERGY: 443600 248.5565 705.6649 314.7416 39.4291 -22710.8998 1539.0765 2.1021 0.0000 4332.0408 -15529.2883 312.2512 -15510.8721 -15511.8008 314.4548 PRESSURE: 443650 0 0 0 0 0 0 0 0 0 GPRESSURE: 443650 0 0 0 0 0 0 0 0 0 PRESSAVG: 443650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443650 0 0 0 0 0 0 0 0 0 ENERGY: 443650 219.2826 724.3781 288.4854 39.7528 -22816.5994 1630.1289 6.8776 0.0000 4377.5791 -15530.1149 315.5336 -15511.8015 -15512.3693 316.3368 PRESSURE: 443700 0 0 0 0 0 0 0 0 0 GPRESSURE: 443700 0 0 0 0 0 0 0 0 0 PRESSAVG: 443700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443700 0 0 0 0 0 0 0 0 0 ENERGY: 443700 227.6577 722.6077 302.1661 38.0148 -22778.1964 1633.9609 3.4782 0.0000 4320.6536 -15529.6574 311.4305 -15511.4480 -15511.6386 316.0959 PRESSURE: 443750 0 0 0 0 0 0 0 0 0 GPRESSURE: 443750 0 0 0 0 0 0 0 0 0 PRESSAVG: 443750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443750 0 0 0 0 0 0 0 0 0 ENERGY: 443750 236.4526 676.5989 303.1069 41.9031 -22754.0505 1596.9523 9.7427 0.0000 4358.9388 -15530.3550 314.1900 -15512.2289 -15512.0476 313.9332 PRESSURE: 443800 0 0 0 0 0 0 0 0 0 GPRESSURE: 443800 0 0 0 0 0 0 0 0 0 PRESSAVG: 443800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443800 0 0 0 0 0 0 0 0 0 ENERGY: 443800 230.9266 695.0613 303.9454 42.4834 -22765.0737 1570.4892 6.5712 0.0000 4385.4082 -15530.1884 316.0979 -15511.9270 -15511.8546 312.4090 PRESSURE: 443850 0 0 0 0 0 0 0 0 0 GPRESSURE: 443850 0 0 0 0 0 0 0 0 0 PRESSAVG: 443850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443850 0 0 0 0 0 0 0 0 0 ENERGY: 443850 233.4271 700.5142 297.2768 47.1973 -22675.6150 1521.4594 4.2332 0.0000 4341.9050 -15529.6020 312.9623 -15511.2959 -15511.6036 312.3753 PRESSURE: 443900 0 0 0 0 0 0 0 0 0 GPRESSURE: 443900 0 0 0 0 0 0 0 0 0 PRESSAVG: 443900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443900 0 0 0 0 0 0 0 0 0 ENERGY: 443900 259.1642 666.3124 301.9733 42.0108 -22893.0411 1685.8037 2.9667 0.0000 4404.0315 -15530.7786 317.4403 -15512.5420 -15511.9996 313.8571 PRESSURE: 443950 0 0 0 0 0 0 0 0 0 GPRESSURE: 443950 0 0 0 0 0 0 0 0 0 PRESSAVG: 443950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443950 0 0 0 0 0 0 0 0 0 ENERGY: 443950 226.6421 695.7634 293.7270 45.2685 -22805.7339 1677.2365 2.9683 0.0000 4333.4448 -15530.6832 312.3524 -15512.5470 -15511.6166 315.9747 PRESSURE: 444000 0 0 0 0 0 0 0 0 0 GPRESSURE: 444000 0 0 0 0 0 0 0 0 0 PRESSAVG: 444000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444000 0 0 0 0 0 0 0 0 0 TIMING: 444000 CPU: 63071.8, 0.142066/step Wall: 63140.3, 0.142045/step, 2.20959 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 444000 234.2728 732.4786 293.6773 38.2712 -22874.7210 1650.0186 5.2659 0.0000 4390.3805 -15530.3560 316.4563 -15512.2185 -15511.7457 315.8274 PRESSURE: 444050 0 0 0 0 0 0 0 0 0 GPRESSURE: 444050 0 0 0 0 0 0 0 0 0 PRESSAVG: 444050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444050 0 0 0 0 0 0 0 0 0 ENERGY: 444050 251.2002 741.7741 281.7406 45.8154 -22727.8178 1528.6258 3.8068 0.0000 4345.9102 -15528.9446 313.2509 -15510.5445 -15511.5559 314.9528 PRESSURE: 444100 0 0 0 0 0 0 0 0 0 GPRESSURE: 444100 0 0 0 0 0 0 0 0 0 PRESSAVG: 444100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444100 0 0 0 0 0 0 0 0 0 ENERGY: 444100 237.8353 733.0957 296.6532 51.6366 -22734.9415 1582.4399 2.0844 0.0000 4302.1972 -15528.9992 310.1001 -15510.7404 -15511.5453 314.3581 PRESSURE: 444150 0 0 0 0 0 0 0 0 0 GPRESSURE: 444150 0 0 0 0 0 0 0 0 0 PRESSAVG: 444150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444150 0 0 0 0 0 0 0 0 0 ENERGY: 444150 245.8474 686.9684 293.8384 47.3891 -22658.8976 1590.7121 2.9222 0.0000 4262.0120 -15529.2080 307.2036 -15511.0025 -15511.4493 310.9144 PRESSURE: 444200 0 0 0 0 0 0 0 0 0 GPRESSURE: 444200 0 0 0 0 0 0 0 0 0 PRESSAVG: 444200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444200 0 0 0 0 0 0 0 0 0 ENERGY: 444200 232.0523 660.8102 301.9105 44.6696 -22685.4873 1572.8503 6.3267 0.0000 4335.5050 -15531.3627 312.5009 -15513.8595 -15511.8545 310.7373 PRESSURE: 444250 0 0 0 0 0 0 0 0 0 GPRESSURE: 444250 0 0 0 0 0 0 0 0 0 PRESSAVG: 444250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444250 0 0 0 0 0 0 0 0 0 ENERGY: 444250 235.5025 699.1244 307.5098 47.8204 -22751.9071 1507.0406 5.6865 0.0000 4418.7176 -15530.5053 318.4989 -15512.7941 -15511.6186 312.3510 PRESSURE: 444300 0 0 0 0 0 0 0 0 0 GPRESSURE: 444300 0 0 0 0 0 0 0 0 0 PRESSAVG: 444300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444300 0 0 0 0 0 0 0 0 0 ENERGY: 444300 241.5406 702.0048 307.5601 44.7497 -22955.2864 1706.4106 4.6728 0.0000 4417.8942 -15530.4536 318.4395 -15512.6427 -15511.6327 317.2525 PRESSURE: 444350 0 0 0 0 0 0 0 0 0 GPRESSURE: 444350 0 0 0 0 0 0 0 0 0 PRESSAVG: 444350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444350 0 0 0 0 0 0 0 0 0 ENERGY: 444350 226.5998 702.4019 300.2482 44.8663 -22818.5827 1631.6572 2.5951 0.0000 4379.6461 -15530.5682 315.6826 -15512.8098 -15511.7875 317.1964 PRESSURE: 444400 0 0 0 0 0 0 0 0 0 GPRESSURE: 444400 0 0 0 0 0 0 0 0 0 PRESSAVG: 444400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444400 0 0 0 0 0 0 0 0 0 ENERGY: 444400 250.6818 686.7054 280.8262 48.5551 -22721.0138 1588.5568 2.7601 0.0000 4333.7085 -15529.2199 312.3715 -15511.3333 -15511.0689 313.6052 PRESSURE: 444450 0 0 0 0 0 0 0 0 0 GPRESSURE: 444450 0 0 0 0 0 0 0 0 0 PRESSAVG: 444450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444450 0 0 0 0 0 0 0 0 0 ENERGY: 444450 231.4297 708.7905 300.0712 42.4145 -22844.4499 1663.2594 3.6833 0.0000 4364.9765 -15529.8249 314.6252 -15511.7469 -15511.9405 312.8615 PRESSURE: 444500 0 0 0 0 0 0 0 0 0 GPRESSURE: 444500 0 0 0 0 0 0 0 0 0 PRESSAVG: 444500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444500 0 0 0 0 0 0 0 0 0 TIMING: 444500 CPU: 63142.6, 0.141738/step Wall: 63211.5, 0.142392/step, 2.1952 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 444500 233.4424 730.2730 292.5352 39.4222 -22809.5887 1666.0745 14.0488 0.0000 4304.7595 -15529.0331 310.2848 -15510.8836 -15511.4605 312.2036 PRESSURE: 444550 0 0 0 0 0 0 0 0 0 GPRESSURE: 444550 0 0 0 0 0 0 0 0 0 PRESSAVG: 444550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444550 0 0 0 0 0 0 0 0 0 ENERGY: 444550 226.5592 663.4043 299.1153 46.8846 -22676.5711 1505.1372 4.7164 0.0000 4398.5792 -15532.1749 317.0473 -15515.0963 -15511.8397 314.0253 PRESSURE: 444600 0 0 0 0 0 0 0 0 0 GPRESSURE: 444600 0 0 0 0 0 0 0 0 0 PRESSAVG: 444600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444600 0 0 0 0 0 0 0 0 0 ENERGY: 444600 237.4680 709.8306 298.2666 34.7451 -22678.1828 1583.8959 6.1060 0.0000 4278.4569 -15529.4137 308.3890 -15511.5602 -15511.3692 312.3643 PRESSURE: 444650 0 0 0 0 0 0 0 0 0 GPRESSURE: 444650 0 0 0 0 0 0 0 0 0 PRESSAVG: 444650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444650 0 0 0 0 0 0 0 0 0 ENERGY: 444650 249.7860 693.2032 299.5088 39.2141 -22763.6798 1576.9865 0.9150 0.0000 4373.2072 -15530.8590 315.2185 -15513.2449 -15511.9876 311.3380 PRESSURE: 444700 0 0 0 0 0 0 0 0 0 GPRESSURE: 444700 0 0 0 0 0 0 0 0 0 PRESSAVG: 444700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444700 0 0 0 0 0 0 0 0 0 ENERGY: 444700 236.2928 678.5456 297.4071 42.9293 -22878.0979 1743.4773 1.9037 0.0000 4347.4641 -15530.0780 313.3630 -15511.9090 -15512.1771 313.1675 PRESSURE: 444750 0 0 0 0 0 0 0 0 0 GPRESSURE: 444750 0 0 0 0 0 0 0 0 0 PRESSAVG: 444750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444750 0 0 0 0 0 0 0 0 0 ENERGY: 444750 247.3237 707.1903 308.0058 43.6942 -22852.7011 1660.4978 5.5096 0.0000 4351.3151 -15529.1647 313.6405 -15511.1329 -15511.2405 315.1026 PRESSURE: 444800 0 0 0 0 0 0 0 0 0 GPRESSURE: 444800 0 0 0 0 0 0 0 0 0 PRESSAVG: 444800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444800 0 0 0 0 0 0 0 0 0 ENERGY: 444800 235.3095 690.9531 313.0962 36.8460 -22799.9741 1605.3358 7.8060 0.0000 4379.6694 -15530.9581 315.6843 -15513.5431 -15511.8212 313.2944 PRESSURE: 444850 0 0 0 0 0 0 0 0 0 GPRESSURE: 444850 0 0 0 0 0 0 0 0 0 PRESSAVG: 444850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444850 0 0 0 0 0 0 0 0 0 ENERGY: 444850 242.2226 704.3295 301.4155 40.4156 -22727.0622 1581.8409 4.6508 0.0000 4322.1736 -15530.0135 311.5400 -15512.2876 -15511.6868 312.5159 PRESSURE: 444900 0 0 0 0 0 0 0 0 0 GPRESSURE: 444900 0 0 0 0 0 0 0 0 0 PRESSAVG: 444900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444900 0 0 0 0 0 0 0 0 0 ENERGY: 444900 232.8426 735.1038 315.5777 45.7337 -22821.4493 1617.4714 3.9938 0.0000 4342.2180 -15528.5081 312.9848 -15510.0857 -15511.5565 313.1067 PRESSURE: 444950 0 0 0 0 0 0 0 0 0 GPRESSURE: 444950 0 0 0 0 0 0 0 0 0 PRESSAVG: 444950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444950 0 0 0 0 0 0 0 0 0 ENERGY: 444950 238.2975 708.5310 313.8085 47.5612 -22804.5679 1553.8446 10.3533 0.0000 4402.9711 -15529.2008 317.3639 -15511.0131 -15511.9421 314.8236 PRESSURE: 445000 0 0 0 0 0 0 0 0 0 GPRESSURE: 445000 0 0 0 0 0 0 0 0 0 PRESSAVG: 445000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445000 0 0 0 0 0 0 0 0 0 TIMING: 445000 CPU: 63213.3, 0.141295/step Wall: 63282.1, 0.141277/step, 2.15839 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 445000 221.4161 696.0570 306.0833 48.7071 -22858.9039 1686.2637 4.8367 0.0000 4365.8594 -15529.6805 314.6889 -15511.3942 -15511.8397 314.6868 PRESSURE: 445050 0 0 0 0 0 0 0 0 0 GPRESSURE: 445050 0 0 0 0 0 0 0 0 0 PRESSAVG: 445050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445050 0 0 0 0 0 0 0 0 0 ENERGY: 445050 228.9455 701.8842 308.3911 47.0954 -22614.2723 1436.7821 6.4530 0.0000 4355.0670 -15529.6541 313.9110 -15511.5660 -15511.4339 313.0445 PRESSURE: 445100 0 0 0 0 0 0 0 0 0 GPRESSURE: 445100 0 0 0 0 0 0 0 0 0 PRESSAVG: 445100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445100 0 0 0 0 0 0 0 0 0 ENERGY: 445100 240.1031 721.3441 315.5467 45.3538 -22679.8816 1555.6245 2.9890 0.0000 4269.7604 -15529.1599 307.7621 -15510.7166 -15511.1876 310.1209 PRESSURE: 445150 0 0 0 0 0 0 0 0 0 GPRESSURE: 445150 0 0 0 0 0 0 0 0 0 PRESSAVG: 445150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445150 0 0 0 0 0 0 0 0 0 ENERGY: 445150 250.8595 691.9892 295.0022 38.4039 -22858.3183 1685.6947 8.0322 0.0000 4356.8346 -15531.5019 314.0384 -15513.6555 -15511.7129 312.6903 PRESSURE: 445200 0 0 0 0 0 0 0 0 0 GPRESSURE: 445200 0 0 0 0 0 0 0 0 0 PRESSAVG: 445200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445200 0 0 0 0 0 0 0 0 0 ENERGY: 445200 233.0033 698.4594 308.7587 45.7299 -22725.6843 1621.5132 2.1229 0.0000 4287.0413 -15529.0556 309.0077 -15510.5810 -15511.3800 311.8302 PRESSURE: 445250 0 0 0 0 0 0 0 0 0 GPRESSURE: 445250 0 0 0 0 0 0 0 0 0 PRESSAVG: 445250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445250 0 0 0 0 0 0 0 0 0 ENERGY: 445250 248.4949 720.3533 304.1778 43.1587 -22769.4251 1603.7789 3.8995 0.0000 4315.6026 -15529.9593 311.0664 -15511.9433 -15511.2829 311.6660 PRESSURE: 445300 0 0 0 0 0 0 0 0 0 GPRESSURE: 445300 0 0 0 0 0 0 0 0 0 PRESSAVG: 445300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445300 0 0 0 0 0 0 0 0 0 ENERGY: 445300 251.2140 728.9453 309.3098 43.0189 -22820.9565 1615.0336 8.1258 0.0000 4337.3131 -15527.9959 312.6313 -15509.4191 -15511.5076 314.6072 PRESSURE: 445350 0 0 0 0 0 0 0 0 0 GPRESSURE: 445350 0 0 0 0 0 0 0 0 0 PRESSAVG: 445350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445350 0 0 0 0 0 0 0 0 0 ENERGY: 445350 237.4340 709.1921 302.7572 42.7101 -22653.3964 1560.6517 1.9560 0.0000 4269.1656 -15529.5297 307.7192 -15511.5289 -15511.4243 312.9658 PRESSURE: 445400 0 0 0 0 0 0 0 0 0 GPRESSURE: 445400 0 0 0 0 0 0 0 0 0 PRESSAVG: 445400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445400 0 0 0 0 0 0 0 0 0 ENERGY: 445400 252.0369 722.2915 306.2074 38.7888 -22839.6369 1638.3099 1.8424 0.0000 4350.8121 -15529.3478 313.6043 -15510.9742 -15511.5243 309.7357 PRESSURE: 445450 0 0 0 0 0 0 0 0 0 GPRESSURE: 445450 0 0 0 0 0 0 0 0 0 PRESSAVG: 445450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445450 0 0 0 0 0 0 0 0 0 ENERGY: 445450 246.1314 711.8910 307.5690 42.9784 -22795.0958 1599.6686 4.6934 0.0000 4353.1531 -15529.0109 313.7730 -15510.5397 -15511.3575 316.5063 PRESSURE: 445500 0 0 0 0 0 0 0 0 0 GPRESSURE: 445500 0 0 0 0 0 0 0 0 0 PRESSAVG: 445500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445500 0 0 0 0 0 0 0 0 0 TIMING: 445500 CPU: 63284, 0.141496/step Wall: 63352.9, 0.141475/step, 2.14177 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 445500 229.1481 727.2168 300.8572 39.9262 -22862.4522 1652.1501 3.2124 0.0000 4379.3209 -15530.6206 315.6592 -15512.6473 -15511.7975 315.3000 PRESSURE: 445550 0 0 0 0 0 0 0 0 0 GPRESSURE: 445550 0 0 0 0 0 0 0 0 0 PRESSAVG: 445550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445550 0 0 0 0 0 0 0 0 0 ENERGY: 445550 248.4898 675.3708 310.4178 34.3846 -22668.0282 1464.8621 6.9337 0.0000 4396.5270 -15531.0424 316.8994 -15513.3779 -15511.6125 314.2624 PRESSURE: 445600 0 0 0 0 0 0 0 0 0 GPRESSURE: 445600 0 0 0 0 0 0 0 0 0 PRESSAVG: 445600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445600 0 0 0 0 0 0 0 0 0 ENERGY: 445600 228.1756 701.2176 312.4470 42.2578 -22839.8311 1572.4029 5.2946 0.0000 4447.0476 -15530.9879 320.5409 -15512.9583 -15512.3993 315.9556 PRESSURE: 445650 0 0 0 0 0 0 0 0 0 GPRESSURE: 445650 0 0 0 0 0 0 0 0 0 PRESSAVG: 445650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445650 0 0 0 0 0 0 0 0 0 ENERGY: 445650 237.7453 729.4623 296.4805 36.6207 -22924.3156 1666.0054 5.2203 0.0000 4422.5064 -15530.2746 318.7720 -15511.9257 -15512.1159 315.8218 PRESSURE: 445700 0 0 0 0 0 0 0 0 0 GPRESSURE: 445700 0 0 0 0 0 0 0 0 0 PRESSAVG: 445700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445700 0 0 0 0 0 0 0 0 0 ENERGY: 445700 228.7635 736.0128 305.9133 43.1149 -22898.7207 1641.3925 4.5216 0.0000 4408.4140 -15530.5880 317.7562 -15512.6192 -15511.4549 318.0180 PRESSURE: 445750 0 0 0 0 0 0 0 0 0 GPRESSURE: 445750 0 0 0 0 0 0 0 0 0 PRESSAVG: 445750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445750 0 0 0 0 0 0 0 0 0 ENERGY: 445750 232.6744 719.7441 304.7644 42.6516 -22742.5593 1565.6025 3.3921 0.0000 4343.9820 -15529.7482 313.1120 -15511.6809 -15511.0910 316.2948 PRESSURE: 445800 0 0 0 0 0 0 0 0 0 GPRESSURE: 445800 0 0 0 0 0 0 0 0 0 PRESSAVG: 445800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445800 0 0 0 0 0 0 0 0 0 ENERGY: 445800 257.6641 723.2223 304.2740 48.2571 -22778.8503 1578.2142 1.9191 0.0000 4336.7069 -15528.5926 312.5876 -15509.9365 -15511.1943 314.0264 PRESSURE: 445850 0 0 0 0 0 0 0 0 0 GPRESSURE: 445850 0 0 0 0 0 0 0 0 0 PRESSAVG: 445850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445850 0 0 0 0 0 0 0 0 0 ENERGY: 445850 231.9614 706.2480 305.6179 44.5441 -22783.2758 1645.4825 4.3253 0.0000 4315.0848 -15530.0118 311.0291 -15511.2733 -15512.0268 314.8833 PRESSURE: 445900 0 0 0 0 0 0 0 0 0 GPRESSURE: 445900 0 0 0 0 0 0 0 0 0 PRESSAVG: 445900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445900 0 0 0 0 0 0 0 0 0 ENERGY: 445900 238.2636 702.4961 293.1929 39.7625 -22829.4682 1637.1258 6.9851 0.0000 4380.3392 -15531.3030 315.7326 -15513.2137 -15511.4424 315.1925 PRESSURE: 445950 0 0 0 0 0 0 0 0 0 GPRESSURE: 445950 0 0 0 0 0 0 0 0 0 PRESSAVG: 445950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445950 0 0 0 0 0 0 0 0 0 ENERGY: 445950 237.9566 716.2430 299.8516 46.2062 -22916.9052 1670.8888 5.4780 0.0000 4408.6002 -15531.6808 317.7696 -15513.4795 -15511.4753 314.9034 PRESSURE: 446000 0 0 0 0 0 0 0 0 0 GPRESSURE: 446000 0 0 0 0 0 0 0 0 0 PRESSAVG: 446000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446000 0 0 0 0 0 0 0 0 0 TIMING: 446000 CPU: 63355.1, 0.142138/step Wall: 63423.9, 0.142121/step, 2.13182 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 446000 229.4145 715.8763 292.9330 44.4437 -22785.1791 1606.0766 2.0396 0.0000 4363.8843 -15530.5109 314.5465 -15512.1028 -15511.1553 314.5930 PRESSURE: 446050 0 0 0 0 0 0 0 0 0 GPRESSURE: 446050 0 0 0 0 0 0 0 0 0 PRESSAVG: 446050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446050 0 0 0 0 0 0 0 0 0 ENERGY: 446050 228.1921 732.1476 304.1218 44.3821 -22651.1310 1480.4466 8.0910 0.0000 4323.9194 -15529.8305 311.6659 -15511.4163 -15511.4171 313.1649 PRESSURE: 446100 0 0 0 0 0 0 0 0 0 GPRESSURE: 446100 0 0 0 0 0 0 0 0 0 PRESSAVG: 446100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446100 0 0 0 0 0 0 0 0 0 ENERGY: 446100 230.5380 713.6467 298.9609 43.6837 -22801.1493 1594.4499 6.3248 0.0000 4383.1993 -15530.3459 315.9387 -15511.8432 -15512.0665 311.4630 PRESSURE: 446150 0 0 0 0 0 0 0 0 0 GPRESSURE: 446150 0 0 0 0 0 0 0 0 0 PRESSAVG: 446150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446150 0 0 0 0 0 0 0 0 0 ENERGY: 446150 243.9704 694.1260 297.2868 45.2870 -22851.3483 1671.3441 3.4479 0.0000 4363.8425 -15532.0435 314.5435 -15514.2689 -15511.4817 314.3829 PRESSURE: 446200 0 0 0 0 0 0 0 0 0 GPRESSURE: 446200 0 0 0 0 0 0 0 0 0 PRESSAVG: 446200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446200 0 0 0 0 0 0 0 0 0 ENERGY: 446200 244.8689 727.5107 297.5963 39.4298 -22811.8204 1597.7487 3.1448 0.0000 4372.2217 -15529.2995 315.1475 -15510.7994 -15511.0580 312.3261 PRESSURE: 446250 0 0 0 0 0 0 0 0 0 GPRESSURE: 446250 0 0 0 0 0 0 0 0 0 PRESSAVG: 446250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446250 0 0 0 0 0 0 0 0 0 ENERGY: 446250 214.8715 722.9482 297.2480 41.6588 -22879.7089 1681.6617 4.2900 0.0000 4385.7150 -15531.3157 316.1201 -15513.3937 -15511.4378 315.4614 PRESSURE: 446300 0 0 0 0 0 0 0 0 0 GPRESSURE: 446300 0 0 0 0 0 0 0 0 0 PRESSAVG: 446300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446300 0 0 0 0 0 0 0 0 0 ENERGY: 446300 218.9982 719.7509 279.0426 48.4162 -22858.8205 1683.5977 4.1906 0.0000 4374.4484 -15530.3760 315.3080 -15512.1014 -15511.5583 315.0544 PRESSURE: 446350 0 0 0 0 0 0 0 0 0 GPRESSURE: 446350 0 0 0 0 0 0 0 0 0 PRESSAVG: 446350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446350 0 0 0 0 0 0 0 0 0 ENERGY: 446350 242.4324 719.7273 297.7424 38.8017 -22820.2696 1648.8148 1.3660 0.0000 4343.0340 -15528.3510 313.0436 -15509.4701 -15511.6080 314.1325 PRESSURE: 446400 0 0 0 0 0 0 0 0 0 GPRESSURE: 446400 0 0 0 0 0 0 0 0 0 PRESSAVG: 446400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446400 0 0 0 0 0 0 0 0 0 ENERGY: 446400 262.1415 718.2753 302.7950 40.3295 -22756.2983 1620.1778 1.9222 0.0000 4282.6596 -15527.9974 308.6919 -15509.1252 -15511.3541 312.4673 PRESSURE: 446450 0 0 0 0 0 0 0 0 0 GPRESSURE: 446450 0 0 0 0 0 0 0 0 0 PRESSAVG: 446450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446450 0 0 0 0 0 0 0 0 0 ENERGY: 446450 243.8240 726.2466 309.3508 41.2558 -22810.6911 1608.0782 1.6878 0.0000 4349.8315 -15530.4163 313.5336 -15512.2870 -15511.9593 313.5165 PRESSURE: 446500 0 0 0 0 0 0 0 0 0 GPRESSURE: 446500 0 0 0 0 0 0 0 0 0 PRESSAVG: 446500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446500 0 0 0 0 0 0 0 0 0 TIMING: 446500 CPU: 63426.2, 0.142184/step Wall: 63495.3, 0.142829/step, 2.1226 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 446500 231.5325 736.8121 289.3658 46.1955 -22691.2537 1572.3454 2.7978 0.0000 4284.1469 -15528.0577 308.7991 -15509.0330 -15511.4692 314.0045 PRESSURE: 446550 0 0 0 0 0 0 0 0 0 GPRESSURE: 446550 0 0 0 0 0 0 0 0 0 PRESSAVG: 446550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446550 0 0 0 0 0 0 0 0 0 ENERGY: 446550 229.6721 712.1769 299.3153 51.6168 -22698.5424 1528.2067 2.6513 0.0000 4344.6755 -15530.2276 313.1620 -15512.2868 -15511.1841 313.2327 PRESSURE: 446600 0 0 0 0 0 0 0 0 0 GPRESSURE: 446600 0 0 0 0 0 0 0 0 0 PRESSAVG: 446600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446600 0 0 0 0 0 0 0 0 0 ENERGY: 446600 227.8689 709.7243 295.7046 45.8908 -22726.5574 1610.2600 2.9112 0.0000 4303.6893 -15530.5083 310.2077 -15512.2014 -15512.0661 313.2335 PRESSURE: 446650 0 0 0 0 0 0 0 0 0 GPRESSURE: 446650 0 0 0 0 0 0 0 0 0 PRESSAVG: 446650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446650 0 0 0 0 0 0 0 0 0 ENERGY: 446650 231.5345 719.5595 308.7077 41.1150 -22778.7105 1615.3656 6.6495 0.0000 4326.7098 -15529.0687 311.8670 -15510.2076 -15511.7201 311.8011 PRESSURE: 446700 0 0 0 0 0 0 0 0 0 GPRESSURE: 446700 0 0 0 0 0 0 0 0 0 PRESSAVG: 446700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446700 0 0 0 0 0 0 0 0 0 ENERGY: 446700 228.4185 710.8932 297.6516 36.7101 -22822.8755 1664.4619 5.9639 0.0000 4348.2965 -15530.4799 313.4230 -15512.0241 -15511.7852 314.1627 PRESSURE: 446750 0 0 0 0 0 0 0 0 0 GPRESSURE: 446750 0 0 0 0 0 0 0 0 0 PRESSAVG: 446750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446750 0 0 0 0 0 0 0 0 0 ENERGY: 446750 237.8385 747.5755 299.3334 36.9233 -22891.5124 1639.9986 4.8159 0.0000 4395.0705 -15529.9567 316.7944 -15511.3383 -15511.5329 315.9342 PRESSURE: 446800 0 0 0 0 0 0 0 0 0 GPRESSURE: 446800 0 0 0 0 0 0 0 0 0 PRESSAVG: 446800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446800 0 0 0 0 0 0 0 0 0 ENERGY: 446800 231.1192 683.7553 305.3036 37.6549 -22854.9740 1662.6262 4.4899 0.0000 4397.5651 -15532.4598 316.9742 -15514.6950 -15511.9393 314.9730 PRESSURE: 446850 0 0 0 0 0 0 0 0 0 GPRESSURE: 446850 0 0 0 0 0 0 0 0 0 PRESSAVG: 446850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446850 0 0 0 0 0 0 0 0 0 ENERGY: 446850 232.1753 700.1350 301.1512 51.7149 -22832.9553 1596.2551 3.8452 0.0000 4417.2219 -15530.4567 318.3911 -15512.1079 -15512.0764 313.2686 PRESSURE: 446900 0 0 0 0 0 0 0 0 0 GPRESSURE: 446900 0 0 0 0 0 0 0 0 0 PRESSAVG: 446900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446900 0 0 0 0 0 0 0 0 0 ENERGY: 446900 238.8222 705.6396 306.1733 44.5085 -22822.0034 1642.2339 4.1603 0.0000 4351.3525 -15529.1131 313.6432 -15510.3275 -15511.8508 312.5675 PRESSURE: 446950 0 0 0 0 0 0 0 0 0 GPRESSURE: 446950 0 0 0 0 0 0 0 0 0 PRESSAVG: 446950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446950 0 0 0 0 0 0 0 0 0 ENERGY: 446950 241.8801 722.5514 284.5265 40.5439 -22729.8669 1541.4499 5.1129 0.0000 4363.3074 -15530.4949 314.5049 -15512.1097 -15512.2904 313.4897 PRESSURE: 447000 0 0 0 0 0 0 0 0 0 GPRESSURE: 447000 0 0 0 0 0 0 0 0 0 PRESSAVG: 447000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447000 0 0 0 0 0 0 0 0 0 TIMING: 447000 CPU: 63497.1, 0.141732/step Wall: 63566.2, 0.141712/step, 2.08632 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 447000 229.5493 730.7132 300.5990 39.4591 -22698.7345 1552.1946 3.3684 0.0000 4313.1816 -15529.6692 310.8919 -15511.1646 -15511.2749 312.1516 PRESSURE: 447050 0 0 0 0 0 0 0 0 0 GPRESSURE: 447050 0 0 0 0 0 0 0 0 0 PRESSAVG: 447050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447050 0 0 0 0 0 0 0 0 0 ENERGY: 447050 256.4228 700.7866 287.9621 36.0564 -22856.7426 1625.9519 1.1902 0.0000 4418.1196 -15530.2531 318.4558 -15511.7474 -15511.8230 315.3749 PRESSURE: 447100 0 0 0 0 0 0 0 0 0 GPRESSURE: 447100 0 0 0 0 0 0 0 0 0 PRESSAVG: 447100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447100 0 0 0 0 0 0 0 0 0 ENERGY: 447100 233.7076 676.6912 312.5520 50.3538 -22751.3601 1542.2531 4.2915 0.0000 4399.9970 -15531.5140 317.1495 -15513.5812 -15511.6779 314.3798 PRESSURE: 447150 0 0 0 0 0 0 0 0 0 GPRESSURE: 447150 0 0 0 0 0 0 0 0 0 PRESSAVG: 447150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447150 0 0 0 0 0 0 0 0 0 ENERGY: 447150 234.2306 726.2614 298.3715 41.0954 -22723.1808 1528.5998 6.7613 0.0000 4357.7979 -15530.0629 314.1078 -15511.8165 -15511.3046 313.2966 PRESSURE: 447200 0 0 0 0 0 0 0 0 0 GPRESSURE: 447200 0 0 0 0 0 0 0 0 0 PRESSAVG: 447200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447200 0 0 0 0 0 0 0 0 0 ENERGY: 447200 233.1435 721.8401 300.9454 43.9228 -22919.8762 1771.0069 4.4029 0.0000 4315.9349 -15528.6798 311.0903 -15509.6301 -15511.6991 313.4430 PRESSURE: 447250 0 0 0 0 0 0 0 0 0 GPRESSURE: 447250 0 0 0 0 0 0 0 0 0 PRESSAVG: 447250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447250 0 0 0 0 0 0 0 0 0 ENERGY: 447250 262.3729 694.0861 280.0865 46.9387 -22688.0840 1477.8280 6.5814 0.0000 4388.9578 -15531.2326 316.3538 -15513.0396 -15511.6867 313.0745 PRESSURE: 447300 0 0 0 0 0 0 0 0 0 GPRESSURE: 447300 0 0 0 0 0 0 0 0 0 PRESSAVG: 447300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447300 0 0 0 0 0 0 0 0 0 ENERGY: 447300 253.1568 737.3483 313.0667 47.8840 -22788.7381 1610.2579 3.6155 0.0000 4294.8915 -15528.5173 309.5735 -15509.3467 -15511.6244 311.7414 PRESSURE: 447350 0 0 0 0 0 0 0 0 0 GPRESSURE: 447350 0 0 0 0 0 0 0 0 0 PRESSAVG: 447350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447350 0 0 0 0 0 0 0 0 0 ENERGY: 447350 231.0892 720.1080 304.2281 39.7456 -22899.1685 1604.4449 5.1632 0.0000 4463.9134 -15530.4761 321.7566 -15512.0185 -15511.6221 315.1058 PRESSURE: 447400 0 0 0 0 0 0 0 0 0 GPRESSURE: 447400 0 0 0 0 0 0 0 0 0 PRESSAVG: 447400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447400 0 0 0 0 0 0 0 0 0 ENERGY: 447400 246.8907 676.0391 306.5832 39.7577 -22671.7153 1532.6827 5.3303 0.0000 4333.2324 -15531.1992 312.3371 -15513.1609 -15511.5528 312.2404 PRESSURE: 447450 0 0 0 0 0 0 0 0 0 GPRESSURE: 447450 0 0 0 0 0 0 0 0 0 PRESSAVG: 447450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447450 0 0 0 0 0 0 0 0 0 ENERGY: 447450 250.3865 723.4048 304.3863 45.7542 -22751.3029 1543.1934 5.3470 0.0000 4349.8214 -15529.0093 313.5329 -15510.1726 -15511.6150 311.6595 PRESSURE: 447500 0 0 0 0 0 0 0 0 0 GPRESSURE: 447500 0 0 0 0 0 0 0 0 0 PRESSAVG: 447500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447500 0 0 0 0 0 0 0 0 0 TIMING: 447500 CPU: 63568, 0.141784/step Wall: 63637.1, 0.141766/step, 2.06743 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 447500 237.9533 688.1445 308.7919 37.1012 -22697.7707 1605.7428 3.3807 0.0000 4286.4479 -15530.2084 308.9649 -15511.9986 -15511.3819 310.7691 PRESSURE: 447550 0 0 0 0 0 0 0 0 0 GPRESSURE: 447550 0 0 0 0 0 0 0 0 0 PRESSAVG: 447550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447550 0 0 0 0 0 0 0 0 0 ENERGY: 447550 258.5126 727.1714 298.6462 34.6965 -22622.2054 1528.4312 1.0335 0.0000 4244.1800 -15529.5339 305.9183 -15511.0865 -15511.3748 311.2596 PRESSURE: 447600 0 0 0 0 0 0 0 0 0 GPRESSURE: 447600 0 0 0 0 0 0 0 0 0 PRESSAVG: 447600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447600 0 0 0 0 0 0 0 0 0 ENERGY: 447600 228.5632 715.8350 310.0892 47.8361 -22685.7190 1551.2706 2.5693 0.0000 4299.9691 -15529.5866 309.9395 -15510.9040 -15511.7461 308.9986 PRESSURE: 447650 0 0 0 0 0 0 0 0 0 GPRESSURE: 447650 0 0 0 0 0 0 0 0 0 PRESSAVG: 447650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447650 0 0 0 0 0 0 0 0 0 ENERGY: 447650 262.5121 671.5282 302.0842 39.9030 -22794.4595 1577.6624 3.5668 0.0000 4406.5417 -15530.6610 317.6212 -15512.1624 -15512.0316 314.0340 PRESSURE: 447700 0 0 0 0 0 0 0 0 0 GPRESSURE: 447700 0 0 0 0 0 0 0 0 0 PRESSAVG: 447700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447700 0 0 0 0 0 0 0 0 0 ENERGY: 447700 234.9596 697.7512 292.5488 40.8481 -22958.4108 1714.9553 3.4883 0.0000 4442.4531 -15531.4064 320.2097 -15512.8638 -15511.8783 316.3606 PRESSURE: 447750 0 0 0 0 0 0 0 0 0 GPRESSURE: 447750 0 0 0 0 0 0 0 0 0 PRESSAVG: 447750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447750 0 0 0 0 0 0 0 0 0 ENERGY: 447750 258.4825 700.0236 311.0031 43.1629 -22911.8998 1687.2029 7.1272 0.0000 4374.8719 -15530.0257 315.3385 -15511.0526 -15511.3185 318.2910 PRESSURE: 447800 0 0 0 0 0 0 0 0 0 GPRESSURE: 447800 0 0 0 0 0 0 0 0 0 PRESSAVG: 447800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447800 0 0 0 0 0 0 0 0 0 ENERGY: 447800 227.5835 709.4740 304.6946 37.5932 -22851.8652 1669.1588 6.2200 0.0000 4366.7490 -15530.3922 314.7530 -15511.7119 -15511.2932 314.8319 PRESSURE: 447850 0 0 0 0 0 0 0 0 0 GPRESSURE: 447850 0 0 0 0 0 0 0 0 0 PRESSAVG: 447850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447850 0 0 0 0 0 0 0 0 0 ENERGY: 447850 255.4175 727.0182 304.0234 42.0645 -22787.7989 1564.3122 3.8299 0.0000 4361.7123 -15529.4210 314.3900 -15510.6756 -15511.3850 312.9490 PRESSURE: 447900 0 0 0 0 0 0 0 0 0 GPRESSURE: 447900 0 0 0 0 0 0 0 0 0 PRESSAVG: 447900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447900 0 0 0 0 0 0 0 0 0 ENERGY: 447900 251.1441 730.1629 295.9109 46.4355 -22751.9114 1556.0591 6.4616 0.0000 4335.5441 -15530.1933 312.5038 -15511.8912 -15511.1546 314.2653 PRESSURE: 447950 0 0 0 0 0 0 0 0 0 GPRESSURE: 447950 0 0 0 0 0 0 0 0 0 PRESSAVG: 447950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447950 0 0 0 0 0 0 0 0 0 ENERGY: 447950 255.9612 696.5108 304.8525 39.5378 -22797.7919 1602.0771 3.0330 0.0000 4365.0746 -15530.7447 314.6323 -15512.7126 -15511.3940 315.1480 PRESSURE: 448000 0 0 0 0 0 0 0 0 0 GPRESSURE: 448000 0 0 0 0 0 0 0 0 0 PRESSAVG: 448000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448000 0 0 0 0 0 0 0 0 0 TIMING: 448000 CPU: 63638.9, 0.141934/step Wall: 63708, 0.141917/step, 2.04992 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 448000 222.9351 706.6674 310.1770 53.7099 -22676.6976 1541.4134 12.4495 0.0000 4298.6478 -15530.6976 309.8443 -15512.6713 -15511.3129 311.6217 PRESSURE: 448050 0 0 0 0 0 0 0 0 0 GPRESSURE: 448050 0 0 0 0 0 0 0 0 0 PRESSAVG: 448050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448050 0 0 0 0 0 0 0 0 0 ENERGY: 448050 234.3652 702.9733 303.3318 41.1480 -22693.2881 1544.2802 9.2435 0.0000 4328.3674 -15529.5787 311.9865 -15511.1374 -15511.5672 312.5420 PRESSURE: 448100 0 0 0 0 0 0 0 0 0 GPRESSURE: 448100 0 0 0 0 0 0 0 0 0 PRESSAVG: 448100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448100 0 0 0 0 0 0 0 0 0 ENERGY: 448100 247.0786 715.1010 304.4577 50.9416 -22963.0174 1702.4813 6.7723 0.0000 4406.4656 -15529.7194 317.6158 -15511.1727 -15511.5086 315.2634 PRESSURE: 448150 0 0 0 0 0 0 0 0 0 GPRESSURE: 448150 0 0 0 0 0 0 0 0 0 PRESSAVG: 448150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448150 0 0 0 0 0 0 0 0 0 ENERGY: 448150 219.2107 726.9909 303.0127 41.5727 -22819.8759 1637.9519 11.5290 0.0000 4349.6163 -15529.9918 313.5181 -15511.8700 -15511.4703 313.8884 PRESSURE: 448200 0 0 0 0 0 0 0 0 0 GPRESSURE: 448200 0 0 0 0 0 0 0 0 0 PRESSAVG: 448200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448200 0 0 0 0 0 0 0 0 0 ENERGY: 448200 226.8099 702.6857 313.0372 40.7302 -22910.3567 1672.5301 4.0271 0.0000 4418.9926 -15531.5438 318.5187 -15513.6435 -15512.4466 312.5182 PRESSURE: 448250 0 0 0 0 0 0 0 0 0 GPRESSURE: 448250 0 0 0 0 0 0 0 0 0 PRESSAVG: 448250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448250 0 0 0 0 0 0 0 0 0 ENERGY: 448250 235.4718 704.9726 288.0087 43.0902 -22733.1207 1608.5671 3.5092 0.0000 4319.3584 -15530.1427 311.3371 -15512.0774 -15510.8882 316.3731 PRESSURE: 448300 0 0 0 0 0 0 0 0 0 GPRESSURE: 448300 0 0 0 0 0 0 0 0 0 PRESSAVG: 448300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448300 0 0 0 0 0 0 0 0 0 ENERGY: 448300 243.9694 758.2876 299.1914 42.5139 -22743.9763 1534.1087 2.9713 0.0000 4335.7554 -15527.1786 312.5190 -15508.1226 -15511.3171 313.7431 PRESSURE: 448350 0 0 0 0 0 0 0 0 0 GPRESSURE: 448350 0 0 0 0 0 0 0 0 0 PRESSAVG: 448350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448350 0 0 0 0 0 0 0 0 0 ENERGY: 448350 260.1376 680.6061 300.0719 52.1896 -22787.2458 1616.8237 7.3520 0.0000 4341.1772 -15528.8878 312.9098 -15510.5074 -15511.3377 314.0663 PRESSURE: 448400 0 0 0 0 0 0 0 0 0 GPRESSURE: 448400 0 0 0 0 0 0 0 0 0 PRESSAVG: 448400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448400 0 0 0 0 0 0 0 0 0 ENERGY: 448400 245.0702 702.7470 294.1968 46.9575 -22813.0989 1630.6178 5.4174 0.0000 4358.3033 -15529.7888 314.1442 -15511.2983 -15511.9570 314.2993 PRESSURE: 448450 0 0 0 0 0 0 0 0 0 GPRESSURE: 448450 0 0 0 0 0 0 0 0 0 PRESSAVG: 448450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448450 0 0 0 0 0 0 0 0 0 ENERGY: 448450 249.9445 683.0177 297.0607 43.3983 -22817.2340 1654.5301 6.9320 0.0000 4352.6352 -15529.7156 313.7357 -15511.1144 -15511.7429 315.0114 PRESSURE: 448500 0 0 0 0 0 0 0 0 0 GPRESSURE: 448500 0 0 0 0 0 0 0 0 0 PRESSAVG: 448500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448500 0 0 0 0 0 0 0 0 0 TIMING: 448500 CPU: 63710.2, 0.142612/step Wall: 63779.7, 0.143273/step, 2.04959 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 448500 246.9201 739.5537 293.4532 40.0615 -22766.0507 1545.4918 4.7958 0.0000 4367.1934 -15528.5813 314.7850 -15509.7718 -15511.6192 314.1604 PRESSURE: 448550 0 0 0 0 0 0 0 0 0 GPRESSURE: 448550 0 0 0 0 0 0 0 0 0 PRESSAVG: 448550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448550 0 0 0 0 0 0 0 0 0 ENERGY: 448550 245.9071 715.8901 306.3776 54.9318 -22754.9802 1563.6839 3.7003 0.0000 4334.0805 -15530.4088 312.3983 -15512.0012 -15511.5662 313.4675 PRESSURE: 448600 0 0 0 0 0 0 0 0 0 GPRESSURE: 448600 0 0 0 0 0 0 0 0 0 PRESSAVG: 448600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448600 0 0 0 0 0 0 0 0 0 ENERGY: 448600 235.6139 734.2987 297.1468 42.8028 -22868.4313 1673.0118 5.0294 0.0000 4349.8333 -15530.6946 313.5337 -15512.2923 -15511.3374 315.6284 PRESSURE: 448650 0 0 0 0 0 0 0 0 0 GPRESSURE: 448650 0 0 0 0 0 0 0 0 0 PRESSAVG: 448650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448650 0 0 0 0 0 0 0 0 0 ENERGY: 448650 247.8586 709.0256 300.6419 39.7469 -22924.0248 1652.9890 4.4276 0.0000 4438.0687 -15531.2665 319.8937 -15512.9725 -15511.6493 317.4318 PRESSURE: 448700 0 0 0 0 0 0 0 0 0 GPRESSURE: 448700 0 0 0 0 0 0 0 0 0 PRESSAVG: 448700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448700 0 0 0 0 0 0 0 0 0 ENERGY: 448700 237.2401 697.5540 306.3020 46.4591 -22717.1868 1544.5563 4.9640 0.0000 4350.8957 -15529.2155 313.6103 -15510.3816 -15511.6697 315.7651 PRESSURE: 448750 0 0 0 0 0 0 0 0 0 GPRESSURE: 448750 0 0 0 0 0 0 0 0 0 PRESSAVG: 448750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448750 0 0 0 0 0 0 0 0 0 ENERGY: 448750 225.3214 710.7278 302.6381 44.1823 -22704.6652 1572.1202 6.5373 0.0000 4312.6179 -15530.5202 310.8513 -15512.5144 -15511.2982 313.4622 PRESSURE: 448800 0 0 0 0 0 0 0 0 0 GPRESSURE: 448800 0 0 0 0 0 0 0 0 0 PRESSAVG: 448800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448800 0 0 0 0 0 0 0 0 0 ENERGY: 448800 247.5160 708.8858 295.0824 38.9120 -22695.2896 1553.9637 3.7105 0.0000 4317.0298 -15530.1895 311.1693 -15511.8412 -15512.1770 310.5856 PRESSURE: 448850 0 0 0 0 0 0 0 0 0 GPRESSURE: 448850 0 0 0 0 0 0 0 0 0 PRESSAVG: 448850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448850 0 0 0 0 0 0 0 0 0 ENERGY: 448850 214.3777 699.3395 306.5595 38.6216 -22882.6961 1728.1597 5.7644 0.0000 4359.2600 -15530.6137 314.2132 -15512.3560 -15511.4817 312.3427 PRESSURE: 448900 0 0 0 0 0 0 0 0 0 GPRESSURE: 448900 0 0 0 0 0 0 0 0 0 PRESSAVG: 448900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448900 0 0 0 0 0 0 0 0 0 ENERGY: 448900 231.8762 698.9230 298.6478 44.9949 -22830.0201 1659.3270 3.5754 0.0000 4362.9711 -15529.7047 314.4807 -15511.1482 -15511.1653 316.0639 PRESSURE: 448950 0 0 0 0 0 0 0 0 0 GPRESSURE: 448950 0 0 0 0 0 0 0 0 0 PRESSAVG: 448950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448950 0 0 0 0 0 0 0 0 0 ENERGY: 448950 257.2065 700.5450 303.9197 46.4319 -22727.2797 1558.1233 9.5831 0.0000 4321.8102 -15529.6599 311.5138 -15511.1369 -15511.3255 313.5777 PRESSURE: 449000 0 0 0 0 0 0 0 0 0 GPRESSURE: 449000 0 0 0 0 0 0 0 0 0 PRESSAVG: 449000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449000 0 0 0 0 0 0 0 0 0 TIMING: 449000 CPU: 63781.3, 0.142082/step Wall: 63850.7, 0.142063/step, 2.01257 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 449000 235.8968 718.8530 305.8848 41.6617 -22815.8346 1652.3505 2.1516 0.0000 4329.4563 -15529.5799 312.0650 -15510.8344 -15512.1015 312.9405 PRESSURE: 449050 0 0 0 0 0 0 0 0 0 GPRESSURE: 449050 0 0 0 0 0 0 0 0 0 PRESSAVG: 449050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449050 0 0 0 0 0 0 0 0 0 ENERGY: 449050 232.8131 732.9079 299.8807 47.5444 -22815.9719 1663.8741 6.1720 0.0000 4303.4422 -15529.3374 310.1899 -15510.7674 -15511.2535 313.0830 PRESSURE: 449100 0 0 0 0 0 0 0 0 0 GPRESSURE: 449100 0 0 0 0 0 0 0 0 0 PRESSAVG: 449100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449100 0 0 0 0 0 0 0 0 0 ENERGY: 449100 239.1777 708.7699 284.6956 44.3946 -22740.7976 1610.6874 1.4073 0.0000 4321.6676 -15529.9975 311.5036 -15511.3181 -15511.6228 310.8422 PRESSURE: 449150 0 0 0 0 0 0 0 0 0 GPRESSURE: 449150 0 0 0 0 0 0 0 0 0 PRESSAVG: 449150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449150 0 0 0 0 0 0 0 0 0 ENERGY: 449150 248.4879 736.4369 305.3488 36.5119 -22731.1056 1530.4768 7.2455 0.0000 4337.8414 -15528.7565 312.6694 -15509.6587 -15511.6782 312.1848 PRESSURE: 449200 0 0 0 0 0 0 0 0 0 GPRESSURE: 449200 0 0 0 0 0 0 0 0 0 PRESSAVG: 449200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449200 0 0 0 0 0 0 0 0 0 ENERGY: 449200 216.6870 728.8295 298.8686 43.8264 -22724.3395 1500.9962 2.4037 0.0000 4401.4282 -15531.3000 317.2527 -15513.1185 -15511.6899 313.2691 PRESSURE: 449250 0 0 0 0 0 0 0 0 0 GPRESSURE: 449250 0 0 0 0 0 0 0 0 0 PRESSAVG: 449250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449250 0 0 0 0 0 0 0 0 0 ENERGY: 449250 250.0472 714.9210 295.6300 40.6226 -22750.6947 1565.8949 3.7231 0.0000 4349.7996 -15530.0562 313.5313 -15511.2660 -15511.6391 314.2075 PRESSURE: 449300 0 0 0 0 0 0 0 0 0 GPRESSURE: 449300 0 0 0 0 0 0 0 0 0 PRESSAVG: 449300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449300 0 0 0 0 0 0 0 0 0 ENERGY: 449300 244.8966 718.1900 306.8285 43.3859 -22769.7144 1487.5835 8.2028 0.0000 4429.7504 -15530.8767 319.2941 -15512.2179 -15511.8489 314.7885 PRESSURE: 449350 0 0 0 0 0 0 0 0 0 GPRESSURE: 449350 0 0 0 0 0 0 0 0 0 PRESSAVG: 449350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449350 0 0 0 0 0 0 0 0 0 ENERGY: 449350 238.6081 719.2600 317.2509 51.5214 -22893.1908 1712.2560 3.1563 0.0000 4321.4206 -15529.7174 311.4857 -15510.6980 -15511.4446 316.3723 PRESSURE: 449400 0 0 0 0 0 0 0 0 0 GPRESSURE: 449400 0 0 0 0 0 0 0 0 0 PRESSAVG: 449400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449400 0 0 0 0 0 0 0 0 0 ENERGY: 449400 260.4897 739.8117 294.7423 43.4257 -22802.9100 1581.3843 5.1363 0.0000 4348.4684 -15529.4516 313.4353 -15510.4271 -15511.5070 316.2433 PRESSURE: 449450 0 0 0 0 0 0 0 0 0 GPRESSURE: 449450 0 0 0 0 0 0 0 0 0 PRESSAVG: 449450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449450 0 0 0 0 0 0 0 0 0 ENERGY: 449450 249.4530 695.6688 282.5362 40.4893 -22898.0881 1634.1162 3.0067 0.0000 4462.2994 -15530.5185 321.6402 -15511.5572 -15511.8504 317.2990 PRESSURE: 449500 0 0 0 0 0 0 0 0 0 GPRESSURE: 449500 0 0 0 0 0 0 0 0 0 PRESSAVG: 449500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449500 0 0 0 0 0 0 0 0 0 TIMING: 449500 CPU: 63852.3, 0.142142/step Wall: 63921.8, 0.142121/step, 1.99364 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 449500 248.1620 735.4294 299.4247 44.6482 -22813.4933 1597.3028 5.2342 0.0000 4353.6118 -15529.6803 313.8061 -15510.6080 -15511.0382 318.5408 PRESSURE: 449550 0 0 0 0 0 0 0 0 0 GPRESSURE: 449550 0 0 0 0 0 0 0 0 0 PRESSAVG: 449550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449550 0 0 0 0 0 0 0 0 0 ENERGY: 449550 222.1070 737.2898 313.6985 49.5022 -22819.9908 1625.4643 1.4003 0.0000 4340.8958 -15529.6329 312.8895 -15510.6431 -15511.2531 315.7815 PRESSURE: 449600 0 0 0 0 0 0 0 0 0 GPRESSURE: 449600 0 0 0 0 0 0 0 0 0 PRESSAVG: 449600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449600 0 0 0 0 0 0 0 0 0 ENERGY: 449600 209.2519 729.0885 304.0498 39.5055 -22772.9843 1518.1663 4.5127 0.0000 4436.6287 -15531.7809 319.7899 -15513.2642 -15511.8687 315.0832 PRESSURE: 449650 0 0 0 0 0 0 0 0 0 GPRESSURE: 449650 0 0 0 0 0 0 0 0 0 PRESSAVG: 449650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449650 0 0 0 0 0 0 0 0 0 ENERGY: 449650 272.5930 706.9900 292.7324 34.0986 -22800.2629 1607.9544 3.0664 0.0000 4353.8441 -15528.9841 313.8228 -15509.7039 -15511.2833 316.1755 PRESSURE: 449700 0 0 0 0 0 0 0 0 0 GPRESSURE: 449700 0 0 0 0 0 0 0 0 0 PRESSAVG: 449700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449700 0 0 0 0 0 0 0 0 0 ENERGY: 449700 258.4401 733.8565 287.1060 41.8714 -22818.7560 1630.6502 7.3158 0.0000 4330.7556 -15528.7604 312.1586 -15509.2768 -15511.1404 315.4677 PRESSURE: 449750 0 0 0 0 0 0 0 0 0 GPRESSURE: 449750 0 0 0 0 0 0 0 0 0 PRESSAVG: 449750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449750 0 0 0 0 0 0 0 0 0 ENERGY: 449750 261.1906 738.9626 309.1780 43.1574 -22852.2496 1581.1802 6.7612 0.0000 4381.4320 -15530.3877 315.8113 -15511.3295 -15511.5851 314.6594 PRESSURE: 449800 0 0 0 0 0 0 0 0 0 GPRESSURE: 449800 0 0 0 0 0 0 0 0 0 PRESSAVG: 449800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449800 0 0 0 0 0 0 0 0 0 ENERGY: 449800 257.7221 707.4185 294.4694 39.5188 -22728.8717 1601.3076 10.9144 0.0000 4288.2791 -15529.2417 309.0969 -15509.8420 -15511.2151 316.3326 PRESSURE: 449850 0 0 0 0 0 0 0 0 0 GPRESSURE: 449850 0 0 0 0 0 0 0 0 0 PRESSAVG: 449850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449850 0 0 0 0 0 0 0 0 0 ENERGY: 449850 249.0484 728.1604 302.0175 46.2707 -22804.2573 1597.4545 5.7107 0.0000 4346.9265 -15528.6686 313.3242 -15509.0611 -15511.3951 312.3481 PRESSURE: 449900 0 0 0 0 0 0 0 0 0 GPRESSURE: 449900 0 0 0 0 0 0 0 0 0 PRESSAVG: 449900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449900 0 0 0 0 0 0 0 0 0 ENERGY: 449900 258.7871 746.0505 285.5524 41.0884 -22779.1253 1542.8448 5.2015 0.0000 4370.5947 -15529.0060 315.0302 -15509.5390 -15511.2776 314.9800 PRESSURE: 449950 0 0 0 0 0 0 0 0 0 GPRESSURE: 449950 0 0 0 0 0 0 0 0 0 PRESSAVG: 449950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449950 0 0 0 0 0 0 0 0 0 ENERGY: 449950 281.6223 737.2484 285.3054 43.6047 -22901.5742 1600.7046 4.4282 0.0000 4418.9246 -15529.7360 318.5138 -15510.5613 -15511.2513 315.5588 PRESSURE: 450000 0 0 0 0 0 0 0 0 0 GPRESSURE: 450000 0 0 0 0 0 0 0 0 0 PRESSAVG: 450000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450000 0 0 0 0 0 0 0 0 0 TIMING: 450000 CPU: 63923.6, 0.142508/step Wall: 63993, 0.1425/step, 1.97917 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450000 236.4965 735.2299 294.6876 46.1453 -22834.2679 1671.2031 3.8527 0.0000 4316.6257 -15530.0270 311.1401 -15511.0077 -15511.4935 314.9030 PRESSURE: 450050 0 0 0 0 0 0 0 0 0 GPRESSURE: 450050 0 0 0 0 0 0 0 0 0 PRESSAVG: 450050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450050 0 0 0 0 0 0 0 0 0 ENERGY: 450050 254.8288 716.4990 289.4706 42.7034 -22702.8044 1523.6083 2.5247 0.0000 4343.0401 -15530.1295 313.0441 -15511.2263 -15511.6961 314.1190 PRESSURE: 450100 0 0 0 0 0 0 0 0 0 GPRESSURE: 450100 0 0 0 0 0 0 0 0 0 PRESSAVG: 450100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450100 0 0 0 0 0 0 0 0 0 ENERGY: 450100 263.1205 714.8631 292.7180 43.0631 -22669.6279 1516.9410 5.6248 0.0000 4304.1701 -15529.1274 310.2423 -15509.9473 -15511.6796 311.5101 PRESSURE: 450150 0 0 0 0 0 0 0 0 0 GPRESSURE: 450150 0 0 0 0 0 0 0 0 0 PRESSAVG: 450150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450150 0 0 0 0 0 0 0 0 0 ENERGY: 450150 262.3799 718.1489 314.2009 43.1667 -22843.7664 1569.0889 5.6695 0.0000 4401.9621 -15529.1495 317.2911 -15509.8882 -15511.3297 316.2118 PRESSURE: 450200 0 0 0 0 0 0 0 0 0 GPRESSURE: 450200 0 0 0 0 0 0 0 0 0 PRESSAVG: 450200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450200 0 0 0 0 0 0 0 0 0 ENERGY: 450200 251.3607 696.3272 294.7513 40.1503 -22795.5901 1603.5281 2.4072 0.0000 4375.5151 -15531.5502 315.3849 -15513.0450 -15511.5306 317.1209 PRESSURE: 450250 0 0 0 0 0 0 0 0 0 GPRESSURE: 450250 0 0 0 0 0 0 0 0 0 PRESSAVG: 450250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450250 0 0 0 0 0 0 0 0 0 ENERGY: 450250 231.9966 714.5307 289.5833 38.5061 -22736.5322 1564.5894 4.2847 0.0000 4362.0530 -15530.9883 314.4145 -15512.1720 -15511.6195 314.9820 PRESSURE: 450300 0 0 0 0 0 0 0 0 0 GPRESSURE: 450300 0 0 0 0 0 0 0 0 0 PRESSAVG: 450300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450300 0 0 0 0 0 0 0 0 0 ENERGY: 450300 249.7096 741.3558 296.2603 46.3739 -22825.3715 1575.3571 2.7105 0.0000 4383.5357 -15530.0686 315.9630 -15511.0385 -15511.4758 315.1858 PRESSURE: 450350 0 0 0 0 0 0 0 0 0 GPRESSURE: 450350 0 0 0 0 0 0 0 0 0 PRESSAVG: 450350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450350 0 0 0 0 0 0 0 0 0 ENERGY: 450350 245.4589 726.7716 295.2322 36.5978 -22861.0229 1609.3365 5.3471 0.0000 4411.6801 -15530.5987 317.9916 -15511.7172 -15511.4803 318.5366 PRESSURE: 450400 0 0 0 0 0 0 0 0 0 GPRESSURE: 450400 0 0 0 0 0 0 0 0 0 PRESSAVG: 450400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450400 0 0 0 0 0 0 0 0 0 ENERGY: 450400 257.0321 767.6518 289.0671 53.0365 -22888.7715 1621.2607 4.3022 0.0000 4367.2520 -15529.1691 314.7893 -15510.0913 -15511.3267 317.8134 PRESSURE: 450450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450450 0 0 0 0 0 0 0 0 0 PRESSAVG: 450450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450450 0 0 0 0 0 0 0 0 0 ENERGY: 450450 253.6625 711.5422 282.2631 49.2500 -22831.2554 1555.6130 1.7870 0.0000 4446.5658 -15530.5718 320.5062 -15511.7962 -15511.8084 316.6750 PRESSURE: 450500 0 0 0 0 0 0 0 0 0 GPRESSURE: 450500 0 0 0 0 0 0 0 0 0 PRESSAVG: 450500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450500 0 0 0 0 0 0 0 0 0 TIMING: 450500 CPU: 63994.7, 0.14212/step Wall: 64064.4, 0.142763/step, 1.963 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 450500 254.6274 718.5821 304.0685 43.7761 -22767.5454 1571.4217 5.1211 0.0000 4340.6793 -15529.2693 312.8739 -15510.0761 -15511.3702 316.1019 PRESSURE: 450550 0 0 0 0 0 0 0 0 0 GPRESSURE: 450550 0 0 0 0 0 0 0 0 0 PRESSAVG: 450550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450550 0 0 0 0 0 0 0 0 0 ENERGY: 450550 249.8269 705.8717 287.5673 40.8704 -22777.4640 1604.4306 1.6734 0.0000 4356.4680 -15530.7558 314.0119 -15512.0142 -15511.8847 314.4407 PRESSURE: 450600 0 0 0 0 0 0 0 0 0 GPRESSURE: 450600 0 0 0 0 0 0 0 0 0 PRESSAVG: 450600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450600 0 0 0 0 0 0 0 0 0 ENERGY: 450600 247.8460 716.7288 287.9764 47.4869 -22717.7543 1577.5911 3.3863 0.0000 4307.1560 -15529.5829 310.4576 -15510.8816 -15511.3987 313.7623 PRESSURE: 450650 0 0 0 0 0 0 0 0 0 GPRESSURE: 450650 0 0 0 0 0 0 0 0 0 PRESSAVG: 450650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450650 0 0 0 0 0 0 0 0 0 ENERGY: 450650 241.8768 718.1391 312.5008 42.5514 -22782.2226 1645.0188 2.6916 0.0000 4289.2618 -15530.1822 309.1678 -15511.5678 -15511.8968 311.3555 PRESSURE: 450700 0 0 0 0 0 0 0 0 0 GPRESSURE: 450700 0 0 0 0 0 0 0 0 0 PRESSAVG: 450700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450700 0 0 0 0 0 0 0 0 0 ENERGY: 450700 221.4462 714.8194 308.9704 55.0839 -22802.4966 1582.1318 2.7953 0.0000 4387.0400 -15530.2095 316.2156 -15511.7035 -15512.0386 313.6170 PRESSURE: 450750 0 0 0 0 0 0 0 0 0 GPRESSURE: 450750 0 0 0 0 0 0 0 0 0 PRESSAVG: 450750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450750 0 0 0 0 0 0 0 0 0 ENERGY: 450750 238.1533 723.0509 303.6387 49.3036 -22855.2386 1602.6893 5.8345 0.0000 4401.6164 -15530.9518 317.2662 -15512.6301 -15511.8093 314.1643 PRESSURE: 450800 0 0 0 0 0 0 0 0 0 GPRESSURE: 450800 0 0 0 0 0 0 0 0 0 PRESSAVG: 450800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450800 0 0 0 0 0 0 0 0 0 ENERGY: 450800 247.3540 725.8862 301.8152 45.7257 -22853.6851 1608.9664 3.8273 0.0000 4391.2027 -15528.9076 316.5156 -15509.8805 -15511.5651 317.6897 PRESSURE: 450850 0 0 0 0 0 0 0 0 0 GPRESSURE: 450850 0 0 0 0 0 0 0 0 0 PRESSAVG: 450850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450850 0 0 0 0 0 0 0 0 0 ENERGY: 450850 222.5071 757.1807 307.7988 47.3710 -22869.6010 1602.8481 4.4562 0.0000 4398.2188 -15529.2203 317.0213 -15510.1499 -15511.8349 317.0867 PRESSURE: 450900 0 0 0 0 0 0 0 0 0 GPRESSURE: 450900 0 0 0 0 0 0 0 0 0 PRESSAVG: 450900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450900 0 0 0 0 0 0 0 0 0 ENERGY: 450900 244.9051 724.7036 309.0329 43.0297 -22943.6767 1713.5985 3.0140 0.0000 4375.1583 -15530.2347 315.3591 -15511.6711 -15511.7312 315.2967 PRESSURE: 450950 0 0 0 0 0 0 0 0 0 GPRESSURE: 450950 0 0 0 0 0 0 0 0 0 PRESSAVG: 450950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450950 0 0 0 0 0 0 0 0 0 ENERGY: 450950 231.2022 702.3261 305.2389 41.9869 -22851.4981 1620.8602 6.1414 0.0000 4411.7755 -15531.9668 317.9985 -15513.6506 -15511.9340 318.1346 PRESSURE: 451000 0 0 0 0 0 0 0 0 0 GPRESSURE: 451000 0 0 0 0 0 0 0 0 0 PRESSAVG: 451000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451000 0 0 0 0 0 0 0 0 0 TIMING: 451000 CPU: 64065.6, 0.1419/step Wall: 64135.3, 0.14188/step, 1.93115 hours remaining, 24068 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 451000 231.9203 758.6174 317.5148 41.2498 -22911.1582 1605.2071 5.3188 0.0000 4421.0856 -15530.2444 318.6696 -15511.6587 -15511.6322 317.5143 PRESSURE: 451050 0 0 0 0 0 0 0 0 0 GPRESSURE: 451050 0 0 0 0 0 0 0 0 0 PRESSAVG: 451050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451050 0 0 0 0 0 0 0 0 0 ENERGY: 451050 249.7266 757.4036 292.7354 46.2179 -22844.0244 1546.2730 5.0431 0.0000 4415.4220 -15531.2028 318.2613 -15512.6780 -15511.8889 319.2163 PRESSURE: 451100 0 0 0 0 0 0 0 0 0 GPRESSURE: 451100 0 0 0 0 0 0 0 0 0 PRESSAVG: 451100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451100 0 0 0 0 0 0 0 0 0 ENERGY: 451100 240.8365 735.0605 304.2699 46.4062 -22885.9526 1706.6259 10.7919 0.0000 4312.2772 -15529.6844 310.8267 -15510.7283 -15511.4596 316.6371 PRESSURE: 451150 0 0 0 0 0 0 0 0 0 GPRESSURE: 451150 0 0 0 0 0 0 0 0 0 PRESSAVG: 451150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451150 0 0 0 0 0 0 0 0 0 ENERGY: 451150 238.2169 756.3862 311.0438 42.7716 -22760.0814 1539.8034 5.5173 0.0000 4336.3319 -15530.0104 312.5605 -15511.3441 -15511.4831 315.5977 PRESSURE: 451200 0 0 0 0 0 0 0 0 0 GPRESSURE: 451200 0 0 0 0 0 0 0 0 0 PRESSAVG: 451200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451200 0 0 0 0 0 0 0 0 0 ENERGY: 451200 258.1278 718.7463 299.9699 45.9248 -22813.7995 1596.2620 4.7487 0.0000 4359.8504 -15530.1696 314.2557 -15511.4989 -15511.6339 315.1263 PRESSURE: 451250 0 0 0 0 0 0 0 0 0 GPRESSURE: 451250 0 0 0 0 0 0 0 0 0 PRESSAVG: 451250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451250 0 0 0 0 0 0 0 0 0 ENERGY: 451250 237.3634 751.8946 295.5218 43.1500 -22980.3090 1701.2144 4.5986 0.0000 4416.7892 -15529.7769 318.3599 -15510.7125 -15512.1596 319.8180 PRESSURE: 451300 0 0 0 0 0 0 0 0 0 GPRESSURE: 451300 0 0 0 0 0 0 0 0 0 PRESSAVG: 451300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451300 0 0 0 0 0 0 0 0 0 ENERGY: 451300 258.8673 753.3948 292.9594 34.6893 -22855.4948 1630.5613 3.2725 0.0000 4351.7204 -15530.0298 313.6697 -15510.9397 -15511.6598 317.7662 PRESSURE: 451350 0 0 0 0 0 0 0 0 0 GPRESSURE: 451350 0 0 0 0 0 0 0 0 0 PRESSAVG: 451350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451350 0 0 0 0 0 0 0 0 0 ENERGY: 451350 236.0673 722.4204 306.1486 35.0942 -22854.3304 1636.0067 3.8901 0.0000 4383.7660 -15530.9372 315.9796 -15512.1593 -15511.7233 313.3567 PRESSURE: 451400 0 0 0 0 0 0 0 0 0 GPRESSURE: 451400 0 0 0 0 0 0 0 0 0 PRESSAVG: 451400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451400 0 0 0 0 0 0 0 0 0 ENERGY: 451400 223.6431 724.0912 323.6432 44.7202 -22960.0295 1677.9149 7.2490 0.0000 4428.0248 -15530.7432 319.1697 -15511.8760 -15511.8927 317.7858 PRESSURE: 451450 0 0 0 0 0 0 0 0 0 GPRESSURE: 451450 0 0 0 0 0 0 0 0 0 PRESSAVG: 451450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451450 0 0 0 0 0 0 0 0 0 ENERGY: 451450 227.8605 762.8114 303.4653 52.7896 -22897.4837 1588.0311 6.4276 0.0000 4424.5117 -15531.5865 318.9165 -15513.0330 -15512.0231 318.1124 PRESSURE: 451500 0 0 0 0 0 0 0 0 0 GPRESSURE: 451500 0 0 0 0 0 0 0 0 0 PRESSAVG: 451500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451500 0 0 0 0 0 0 0 0 0 TIMING: 451500 CPU: 64136.7, 0.142158/step Wall: 64206.4, 0.142143/step, 1.91498 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 451500 240.3944 738.3340 285.9449 45.7293 -22882.8172 1633.0572 5.3302 0.0000 4404.7120 -15529.3152 317.4894 -15510.1611 -15511.4650 315.7303 PRESSURE: 451550 0 0 0 0 0 0 0 0 0 GPRESSURE: 451550 0 0 0 0 0 0 0 0 0 PRESSAVG: 451550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451550 0 0 0 0 0 0 0 0 0 ENERGY: 451550 238.3697 755.3944 299.9642 40.2262 -23040.5711 1783.4531 5.0644 0.0000 4388.2481 -15529.8510 316.3026 -15510.4647 -15512.0400 318.6419 PRESSURE: 451600 0 0 0 0 0 0 0 0 0 GPRESSURE: 451600 0 0 0 0 0 0 0 0 0 PRESSAVG: 451600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451600 0 0 0 0 0 0 0 0 0 ENERGY: 451600 240.2579 712.8967 305.4083 43.6757 -22697.3315 1490.8602 2.6673 0.0000 4369.6000 -15531.9655 314.9585 -15513.6420 -15511.4349 317.4954 PRESSURE: 451650 0 0 0 0 0 0 0 0 0 GPRESSURE: 451650 0 0 0 0 0 0 0 0 0 PRESSAVG: 451650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451650 0 0 0 0 0 0 0 0 0 ENERGY: 451650 257.8402 727.5396 297.0917 45.2084 -22837.7117 1622.2622 12.7051 0.0000 4344.2875 -15530.7769 313.1340 -15511.7269 -15511.8256 314.3075 PRESSURE: 451700 0 0 0 0 0 0 0 0 0 GPRESSURE: 451700 0 0 0 0 0 0 0 0 0 PRESSAVG: 451700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451700 0 0 0 0 0 0 0 0 0 ENERGY: 451700 241.5407 748.4810 306.4149 50.5727 -22869.0759 1580.7606 11.3198 0.0000 4399.3095 -15530.6768 317.0999 -15511.6646 -15511.7431 315.8901 PRESSURE: 451750 0 0 0 0 0 0 0 0 0 GPRESSURE: 451750 0 0 0 0 0 0 0 0 0 PRESSAVG: 451750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451750 0 0 0 0 0 0 0 0 0 ENERGY: 451750 216.9553 681.5199 300.4926 51.3349 -22887.2579 1641.0356 3.9536 0.0000 4459.0834 -15532.8827 321.4084 -15514.5845 -15511.6611 318.8688 PRESSURE: 451800 0 0 0 0 0 0 0 0 0 GPRESSURE: 451800 0 0 0 0 0 0 0 0 0 PRESSAVG: 451800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451800 0 0 0 0 0 0 0 0 0 ENERGY: 451800 242.3837 739.0838 303.9265 36.3331 -22953.5393 1713.1175 1.7732 0.0000 4384.4329 -15532.4887 316.0276 -15514.1716 -15511.6185 314.9224 PRESSURE: 451850 0 0 0 0 0 0 0 0 0 GPRESSURE: 451850 0 0 0 0 0 0 0 0 0 PRESSAVG: 451850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451850 0 0 0 0 0 0 0 0 0 ENERGY: 451850 234.7704 748.0248 306.5464 38.7469 -22884.1969 1671.0474 0.9660 0.0000 4353.3024 -15530.7927 313.7838 -15511.8909 -15511.8499 315.6712 PRESSURE: 451900 0 0 0 0 0 0 0 0 0 GPRESSURE: 451900 0 0 0 0 0 0 0 0 0 PRESSAVG: 451900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451900 0 0 0 0 0 0 0 0 0 ENERGY: 451900 230.2112 746.4609 303.6260 39.0682 -22854.2906 1638.0653 6.7228 0.0000 4360.3828 -15529.7532 314.2941 -15510.6450 -15511.5991 316.2639 PRESSURE: 451950 0 0 0 0 0 0 0 0 0 GPRESSURE: 451950 0 0 0 0 0 0 0 0 0 PRESSAVG: 451950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451950 0 0 0 0 0 0 0 0 0 ENERGY: 451950 253.0204 730.7686 294.4671 45.4292 -22820.7419 1586.7008 2.7039 0.0000 4377.0413 -15530.6106 315.4949 -15511.9043 -15511.4922 316.4300 PRESSURE: 452000 0 0 0 0 0 0 0 0 0 GPRESSURE: 452000 0 0 0 0 0 0 0 0 0 PRESSAVG: 452000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452000 0 0 0 0 0 0 0 0 0 TIMING: 452000 CPU: 64208, 0.142708/step Wall: 64277.8, 0.142687/step, 1.9025 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 452000 257.3795 737.6775 307.0676 47.1914 -22774.6257 1586.6006 3.7863 0.0000 4304.6170 -15530.3058 310.2746 -15511.5128 -15511.6328 315.4573 PRESSURE: 452050 0 0 0 0 0 0 0 0 0 GPRESSURE: 452050 0 0 0 0 0 0 0 0 0 PRESSAVG: 452050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452050 0 0 0 0 0 0 0 0 0 ENERGY: 452050 243.3047 760.8887 297.1942 35.2013 -22779.3394 1589.3529 3.9557 0.0000 4319.5697 -15529.8724 311.3523 -15511.0186 -15511.6491 314.4104 PRESSURE: 452100 0 0 0 0 0 0 0 0 0 GPRESSURE: 452100 0 0 0 0 0 0 0 0 0 PRESSAVG: 452100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452100 0 0 0 0 0 0 0 0 0 ENERGY: 452100 253.7599 719.8123 292.9267 38.6774 -22681.4848 1504.5609 2.4478 0.0000 4337.5701 -15531.7298 312.6498 -15513.3113 -15511.7065 313.8938 PRESSURE: 452150 0 0 0 0 0 0 0 0 0 GPRESSURE: 452150 0 0 0 0 0 0 0 0 0 PRESSAVG: 452150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452150 0 0 0 0 0 0 0 0 0 ENERGY: 452150 240.9500 754.6672 296.8158 41.2717 -22812.7738 1570.2808 4.2099 0.0000 4375.0285 -15529.5498 315.3498 -15510.3101 -15511.5115 314.2882 PRESSURE: 452200 0 0 0 0 0 0 0 0 0 GPRESSURE: 452200 0 0 0 0 0 0 0 0 0 PRESSAVG: 452200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452200 0 0 0 0 0 0 0 0 0 ENERGY: 452200 248.3874 729.5785 299.6490 43.9636 -22829.2146 1607.8932 4.2864 0.0000 4365.6991 -15529.7575 314.6773 -15510.5079 -15511.8755 315.9705 PRESSURE: 452250 0 0 0 0 0 0 0 0 0 GPRESSURE: 452250 0 0 0 0 0 0 0 0 0 PRESSAVG: 452250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452250 0 0 0 0 0 0 0 0 0 ENERGY: 452250 264.6868 694.6795 296.5849 41.4430 -22846.2070 1656.8235 6.0025 0.0000 4355.2101 -15530.7767 313.9213 -15511.9646 -15511.5399 314.7941 PRESSURE: 452300 0 0 0 0 0 0 0 0 0 GPRESSURE: 452300 0 0 0 0 0 0 0 0 0 PRESSAVG: 452300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452300 0 0 0 0 0 0 0 0 0 ENERGY: 452300 238.8485 738.7929 302.4669 41.9525 -22890.5831 1630.0230 5.6993 0.0000 4401.6491 -15531.1509 317.2686 -15512.1706 -15511.8882 317.1726 PRESSURE: 452350 0 0 0 0 0 0 0 0 0 GPRESSURE: 452350 0 0 0 0 0 0 0 0 0 PRESSAVG: 452350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452350 0 0 0 0 0 0 0 0 0 ENERGY: 452350 241.9373 750.6456 308.9017 42.0374 -22724.7129 1594.8821 5.3733 0.0000 4251.6014 -15529.3340 306.4532 -15510.2125 -15511.0514 316.6681 PRESSURE: 452400 0 0 0 0 0 0 0 0 0 GPRESSURE: 452400 0 0 0 0 0 0 0 0 0 PRESSAVG: 452400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452400 0 0 0 0 0 0 0 0 0 ENERGY: 452400 255.2733 734.2877 305.2049 55.0676 -22771.7538 1564.6601 3.6396 0.0000 4324.5639 -15529.0569 311.7123 -15509.6170 -15511.9266 312.9227 PRESSURE: 452450 0 0 0 0 0 0 0 0 0 GPRESSURE: 452450 0 0 0 0 0 0 0 0 0 PRESSAVG: 452450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452450 0 0 0 0 0 0 0 0 0 ENERGY: 452450 237.5304 744.0954 316.0797 40.7938 -22903.1362 1650.2652 5.5012 0.0000 4378.4250 -15530.4454 315.5946 -15511.5995 -15511.1860 315.0440 PRESSURE: 452500 0 0 0 0 0 0 0 0 0 GPRESSURE: 452500 0 0 0 0 0 0 0 0 0 PRESSAVG: 452500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452500 0 0 0 0 0 0 0 0 0 TIMING: 452500 CPU: 64279, 0.141952/step Wall: 64349.1, 0.142597/step, 1.88148 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 452500 257.7197 751.7648 301.3288 39.6541 -22894.6397 1611.3450 3.2233 0.0000 4399.9511 -15529.6529 317.1462 -15510.6921 -15511.5797 316.9155 PRESSURE: 452550 0 0 0 0 0 0 0 0 0 GPRESSURE: 452550 0 0 0 0 0 0 0 0 0 PRESSAVG: 452550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452550 0 0 0 0 0 0 0 0 0 ENERGY: 452550 257.1463 731.6355 306.0624 41.8864 -22875.0068 1648.4417 3.2960 0.0000 4356.4111 -15530.1274 314.0078 -15511.5083 -15511.2316 316.0719 PRESSURE: 452600 0 0 0 0 0 0 0 0 0 GPRESSURE: 452600 0 0 0 0 0 0 0 0 0 PRESSAVG: 452600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452600 0 0 0 0 0 0 0 0 0 ENERGY: 452600 262.5373 768.9733 314.5557 48.3045 -22891.3559 1640.5515 7.2960 0.0000 4320.3581 -15528.7795 311.4092 -15509.8324 -15511.0293 315.7593 PRESSURE: 452650 0 0 0 0 0 0 0 0 0 GPRESSURE: 452650 0 0 0 0 0 0 0 0 0 PRESSAVG: 452650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452650 0 0 0 0 0 0 0 0 0 ENERGY: 452650 227.0247 716.6699 303.7687 40.2314 -22791.9993 1590.8789 6.6621 0.0000 4375.4298 -15531.3338 315.3787 -15513.0783 -15511.7511 314.7557 PRESSURE: 452700 0 0 0 0 0 0 0 0 0 GPRESSURE: 452700 0 0 0 0 0 0 0 0 0 PRESSAVG: 452700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452700 0 0 0 0 0 0 0 0 0 ENERGY: 452700 276.8549 750.1476 288.7227 42.6182 -22819.0640 1591.6063 7.9454 0.0000 4330.7837 -15530.3852 312.1606 -15511.6659 -15511.6175 312.6089 PRESSURE: 452750 0 0 0 0 0 0 0 0 0 GPRESSURE: 452750 0 0 0 0 0 0 0 0 0 PRESSAVG: 452750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452750 0 0 0 0 0 0 0 0 0 ENERGY: 452750 235.6612 736.0952 310.6315 45.1071 -22922.4251 1668.3940 4.9797 0.0000 4389.3420 -15532.2146 316.3815 -15513.8895 -15511.9188 314.8950 PRESSURE: 452800 0 0 0 0 0 0 0 0 0 GPRESSURE: 452800 0 0 0 0 0 0 0 0 0 PRESSAVG: 452800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452800 0 0 0 0 0 0 0 0 0 ENERGY: 452800 247.2569 745.8383 313.7268 40.4861 -22863.3148 1608.0990 4.4674 0.0000 4373.9007 -15529.5395 315.2685 -15510.4786 -15511.5515 316.5418 PRESSURE: 452850 0 0 0 0 0 0 0 0 0 GPRESSURE: 452850 0 0 0 0 0 0 0 0 0 PRESSAVG: 452850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452850 0 0 0 0 0 0 0 0 0 ENERGY: 452850 260.4324 764.5987 298.2483 46.7315 -22968.7321 1650.7384 4.8001 0.0000 4414.1561 -15529.0267 318.1701 -15509.7300 -15511.5247 314.9206 PRESSURE: 452900 0 0 0 0 0 0 0 0 0 GPRESSURE: 452900 0 0 0 0 0 0 0 0 0 PRESSAVG: 452900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452900 0 0 0 0 0 0 0 0 0 ENERGY: 452900 231.0254 733.9659 300.7642 39.0699 -22876.6770 1638.4700 7.0750 0.0000 4394.1474 -15532.1593 316.7279 -15513.7019 -15511.7494 318.3175 PRESSURE: 452950 0 0 0 0 0 0 0 0 0 GPRESSURE: 452950 0 0 0 0 0 0 0 0 0 PRESSAVG: 452950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452950 0 0 0 0 0 0 0 0 0 ENERGY: 452950 241.1823 747.9391 287.3684 42.0814 -22941.4397 1626.2094 8.1912 0.0000 4457.7391 -15530.7289 321.3115 -15511.8755 -15511.6921 315.5043 PRESSURE: 453000 0 0 0 0 0 0 0 0 0 GPRESSURE: 453000 0 0 0 0 0 0 0 0 0 PRESSAVG: 453000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453000 0 0 0 0 0 0 0 0 0 TIMING: 453000 CPU: 64349.8, 0.141594/step Wall: 64419.8, 0.141574/step, 1.84833 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 453000 247.2798 757.8741 301.2116 43.2167 -22824.7024 1553.6327 5.1716 0.0000 4385.6776 -15530.6382 316.1174 -15511.7553 -15511.3353 317.5971 PRESSURE: 453050 0 0 0 0 0 0 0 0 0 GPRESSURE: 453050 0 0 0 0 0 0 0 0 0 PRESSAVG: 453050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453050 0 0 0 0 0 0 0 0 0 ENERGY: 453050 251.9673 697.9581 294.4494 41.1723 -22871.6557 1612.2687 1.1920 0.0000 4441.0890 -15531.5589 320.1114 -15512.6308 -15512.0506 318.2596 PRESSURE: 453100 0 0 0 0 0 0 0 0 0 GPRESSURE: 453100 0 0 0 0 0 0 0 0 0 PRESSAVG: 453100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453100 0 0 0 0 0 0 0 0 0 ENERGY: 453100 245.8445 732.9220 288.3520 48.3771 -23068.2351 1801.5103 2.9782 0.0000 4417.3092 -15530.9419 318.3974 -15511.7762 -15511.9366 317.9068 PRESSURE: 453150 0 0 0 0 0 0 0 0 0 GPRESSURE: 453150 0 0 0 0 0 0 0 0 0 PRESSAVG: 453150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453150 0 0 0 0 0 0 0 0 0 ENERGY: 453150 241.8732 723.0348 305.6594 44.6434 -22860.7124 1667.2143 3.4057 0.0000 4345.5793 -15529.3023 313.2271 -15509.8342 -15510.8064 316.0502 PRESSURE: 453200 0 0 0 0 0 0 0 0 0 GPRESSURE: 453200 0 0 0 0 0 0 0 0 0 PRESSAVG: 453200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453200 0 0 0 0 0 0 0 0 0 ENERGY: 453200 246.3227 725.8718 296.5399 41.5968 -22884.9853 1661.8421 1.2698 0.0000 4379.0820 -15532.4600 315.6420 -15513.6050 -15512.3964 316.1564 PRESSURE: 453250 0 0 0 0 0 0 0 0 0 GPRESSURE: 453250 0 0 0 0 0 0 0 0 0 PRESSAVG: 453250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453250 0 0 0 0 0 0 0 0 0 ENERGY: 453250 258.8368 721.4771 294.2230 42.9148 -22736.9489 1484.7871 5.3116 0.0000 4398.6247 -15530.7739 317.0506 -15511.6250 -15511.8463 313.8705 PRESSURE: 453300 0 0 0 0 0 0 0 0 0 GPRESSURE: 453300 0 0 0 0 0 0 0 0 0 PRESSAVG: 453300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453300 0 0 0 0 0 0 0 0 0 ENERGY: 453300 251.7608 715.7411 293.5544 47.3527 -22879.8448 1642.1168 3.1327 0.0000 4396.4000 -15529.7862 316.8902 -15510.2123 -15511.6799 317.2396 PRESSURE: 453350 0 0 0 0 0 0 0 0 0 GPRESSURE: 453350 0 0 0 0 0 0 0 0 0 PRESSAVG: 453350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453350 0 0 0 0 0 0 0 0 0 ENERGY: 453350 280.3170 714.6136 300.0582 50.2271 -22749.8536 1538.7951 2.8833 0.0000 4332.5729 -15530.3864 312.2896 -15511.1376 -15511.2967 314.9744 PRESSURE: 453400 0 0 0 0 0 0 0 0 0 GPRESSURE: 453400 0 0 0 0 0 0 0 0 0 PRESSAVG: 453400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453400 0 0 0 0 0 0 0 0 0 ENERGY: 453400 233.8706 754.8906 289.7828 42.4436 -22729.7512 1514.0292 6.0886 0.0000 4357.0367 -15531.6092 314.0529 -15512.8132 -15511.3899 313.1246 PRESSURE: 453450 0 0 0 0 0 0 0 0 0 GPRESSURE: 453450 0 0 0 0 0 0 0 0 0 PRESSAVG: 453450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453450 0 0 0 0 0 0 0 0 0 ENERGY: 453450 248.9175 731.3142 305.1561 46.0705 -22737.1565 1529.1803 5.0213 0.0000 4341.5710 -15529.9256 312.9382 -15510.4627 -15511.9117 315.4628 PRESSURE: 453500 0 0 0 0 0 0 0 0 0 GPRESSURE: 453500 0 0 0 0 0 0 0 0 0 PRESSAVG: 453500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453500 0 0 0 0 0 0 0 0 0 TIMING: 453500 CPU: 64421.1, 0.14247/step Wall: 64491.1, 0.142453/step, 1.84002 hours remaining, 24108 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 453500 254.6688 741.1798 309.5280 43.2539 -22800.6378 1532.1682 1.6958 0.0000 4386.9438 -15531.1995 316.2086 -15512.4534 -15511.2876 314.6471 PRESSURE: 453550 0 0 0 0 0 0 0 0 0 GPRESSURE: 453550 0 0 0 0 0 0 0 0 0 PRESSAVG: 453550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453550 0 0 0 0 0 0 0 0 0 ENERGY: 453550 244.2237 745.4432 295.2307 47.5747 -22848.8081 1590.6473 3.6776 0.0000 4392.1960 -15529.8149 316.5872 -15510.4998 -15511.4596 315.2141 PRESSURE: 453600 0 0 0 0 0 0 0 0 0 GPRESSURE: 453600 0 0 0 0 0 0 0 0 0 PRESSAVG: 453600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453600 0 0 0 0 0 0 0 0 0 ENERGY: 453600 263.4919 704.9240 297.5350 45.5081 -22822.4929 1606.2525 8.1154 0.0000 4365.4391 -15531.2269 314.6586 -15512.2946 -15511.9218 314.8637 PRESSURE: 453650 0 0 0 0 0 0 0 0 0 GPRESSURE: 453650 0 0 0 0 0 0 0 0 0 PRESSAVG: 453650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453650 0 0 0 0 0 0 0 0 0 ENERGY: 453650 248.9104 731.1624 314.5135 45.1127 -22931.2533 1682.3954 5.2377 0.0000 4373.2835 -15530.6378 315.2240 -15511.4914 -15511.8986 315.3572 PRESSURE: 453700 0 0 0 0 0 0 0 0 0 GPRESSURE: 453700 0 0 0 0 0 0 0 0 0 PRESSAVG: 453700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453700 0 0 0 0 0 0 0 0 0 ENERGY: 453700 257.1573 756.0272 284.6001 41.3181 -22772.5943 1542.9609 3.8727 0.0000 4357.2096 -15529.4484 314.0654 -15510.2163 -15511.3628 315.8919 PRESSURE: 453750 0 0 0 0 0 0 0 0 0 GPRESSURE: 453750 0 0 0 0 0 0 0 0 0 PRESSAVG: 453750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453750 0 0 0 0 0 0 0 0 0 ENERGY: 453750 234.0356 717.4686 291.5854 45.0521 -22786.6729 1636.8128 2.2645 0.0000 4329.0044 -15530.4496 312.0324 -15511.5527 -15511.5058 313.6125 PRESSURE: 453800 0 0 0 0 0 0 0 0 0 GPRESSURE: 453800 0 0 0 0 0 0 0 0 0 PRESSAVG: 453800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453800 0 0 0 0 0 0 0 0 0 ENERGY: 453800 235.8768 715.4295 293.6251 36.1654 -22844.3571 1594.8317 5.6356 0.0000 4430.1718 -15532.6211 319.3245 -15514.3140 -15511.8956 316.1733 PRESSURE: 453850 0 0 0 0 0 0 0 0 0 GPRESSURE: 453850 0 0 0 0 0 0 0 0 0 PRESSAVG: 453850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453850 0 0 0 0 0 0 0 0 0 ENERGY: 453850 263.7647 729.8305 286.3862 45.0748 -22839.6243 1634.4043 3.3836 0.0000 4346.2187 -15530.5615 313.2732 -15511.8243 -15511.1510 313.4332 PRESSURE: 453900 0 0 0 0 0 0 0 0 0 GPRESSURE: 453900 0 0 0 0 0 0 0 0 0 PRESSAVG: 453900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453900 0 0 0 0 0 0 0 0 0 ENERGY: 453900 225.8703 729.8040 297.4695 52.6898 -22849.8566 1620.2092 3.4804 0.0000 4390.5543 -15529.7792 316.4689 -15510.7077 -15511.5275 314.7945 PRESSURE: 453950 0 0 0 0 0 0 0 0 0 GPRESSURE: 453950 0 0 0 0 0 0 0 0 0 PRESSAVG: 453950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453950 0 0 0 0 0 0 0 0 0 ENERGY: 453950 248.7264 717.3714 286.1020 43.0032 -22930.6821 1687.3618 1.8858 0.0000 4415.3398 -15530.8917 318.2554 -15512.3797 -15511.1560 318.3043 PRESSURE: 454000 0 0 0 0 0 0 0 0 0 GPRESSURE: 454000 0 0 0 0 0 0 0 0 0 PRESSAVG: 454000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454000 0 0 0 0 0 0 0 0 0 TIMING: 454000 CPU: 64492.1, 0.142164/step Wall: 64562.1, 0.14215/step, 1.81636 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 454000 229.6841 724.9776 298.2648 42.1543 -22828.9787 1606.9054 5.0689 0.0000 4390.9786 -15530.9450 316.4995 -15512.3631 -15511.6450 315.6255 PRESSURE: 454050 0 0 0 0 0 0 0 0 0 GPRESSURE: 454050 0 0 0 0 0 0 0 0 0 PRESSAVG: 454050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454050 0 0 0 0 0 0 0 0 0 ENERGY: 454050 255.4174 724.9617 291.1799 50.2414 -22888.0382 1614.8874 4.2954 0.0000 4416.7678 -15530.2873 318.3583 -15511.3918 -15511.9362 315.5944 PRESSURE: 454100 0 0 0 0 0 0 0 0 0 GPRESSURE: 454100 0 0 0 0 0 0 0 0 0 PRESSAVG: 454100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454100 0 0 0 0 0 0 0 0 0 ENERGY: 454100 243.3060 747.9284 303.0060 45.5251 -22810.0552 1565.4731 2.7124 0.0000 4372.6927 -15529.4116 315.1814 -15510.1983 -15511.2952 316.4477 PRESSURE: 454150 0 0 0 0 0 0 0 0 0 GPRESSURE: 454150 0 0 0 0 0 0 0 0 0 PRESSAVG: 454150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454150 0 0 0 0 0 0 0 0 0 ENERGY: 454150 251.9860 689.2509 293.0638 38.8818 -22923.0142 1705.7032 9.0659 0.0000 4403.4489 -15531.6136 317.3983 -15513.1205 -15511.5954 316.4822 PRESSURE: 454200 0 0 0 0 0 0 0 0 0 GPRESSURE: 454200 0 0 0 0 0 0 0 0 0 PRESSAVG: 454200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454200 0 0 0 0 0 0 0 0 0 ENERGY: 454200 260.7593 706.8561 297.8582 44.0394 -22729.7671 1558.6662 4.6906 0.0000 4326.8367 -15530.0607 311.8761 -15511.2984 -15511.4889 315.4824 PRESSURE: 454250 0 0 0 0 0 0 0 0 0 GPRESSURE: 454250 0 0 0 0 0 0 0 0 0 PRESSAVG: 454250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454250 0 0 0 0 0 0 0 0 0 ENERGY: 454250 246.6709 724.1319 306.8444 43.5731 -22876.3272 1660.8512 6.6022 0.0000 4357.7324 -15529.9210 314.1031 -15511.2062 -15511.1880 314.5038 PRESSURE: 454300 0 0 0 0 0 0 0 0 0 GPRESSURE: 454300 0 0 0 0 0 0 0 0 0 PRESSAVG: 454300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454300 0 0 0 0 0 0 0 0 0 ENERGY: 454300 235.3454 742.9938 297.4145 45.6052 -22828.6976 1643.1846 5.0274 0.0000 4328.3269 -15530.7997 311.9836 -15512.6310 -15511.0305 313.7856 PRESSURE: 454350 0 0 0 0 0 0 0 0 0 GPRESSURE: 454350 0 0 0 0 0 0 0 0 0 PRESSAVG: 454350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454350 0 0 0 0 0 0 0 0 0 ENERGY: 454350 257.8408 723.9869 320.0608 45.5502 -22687.1519 1479.9603 7.3699 0.0000 4323.8035 -15528.5796 311.6575 -15509.8037 -15511.3169 312.6861 PRESSURE: 454400 0 0 0 0 0 0 0 0 0 GPRESSURE: 454400 0 0 0 0 0 0 0 0 0 PRESSAVG: 454400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454400 0 0 0 0 0 0 0 0 0 ENERGY: 454400 237.2985 723.5528 307.5723 40.3101 -22918.1317 1737.0730 6.5364 0.0000 4334.9883 -15530.8003 312.4637 -15512.5423 -15511.4686 312.4211 PRESSURE: 454450 0 0 0 0 0 0 0 0 0 GPRESSURE: 454450 0 0 0 0 0 0 0 0 0 PRESSAVG: 454450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454450 0 0 0 0 0 0 0 0 0 ENERGY: 454450 240.9065 720.7834 296.7178 50.0318 -22923.2625 1687.4040 6.3469 0.0000 4390.6436 -15530.4283 316.4753 -15511.9559 -15511.3169 315.9435 PRESSURE: 454500 0 0 0 0 0 0 0 0 0 GPRESSURE: 454500 0 0 0 0 0 0 0 0 0 PRESSAVG: 454500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454500 0 0 0 0 0 0 0 0 0 TIMING: 454500 CPU: 64563.3, 0.142264/step Wall: 64633.6, 0.142913/step, 1.80627 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 454500 243.6046 765.7778 287.1801 43.0053 -22840.9100 1623.8325 4.2111 0.0000 4344.7976 -15528.5011 313.1707 -15509.6594 -15510.9323 316.3061 PRESSURE: 454550 0 0 0 0 0 0 0 0 0 GPRESSURE: 454550 0 0 0 0 0 0 0 0 0 PRESSAVG: 454550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454550 0 0 0 0 0 0 0 0 0 ENERGY: 454550 236.9107 704.7396 323.1704 47.0708 -22731.4297 1562.5324 4.1668 0.0000 4322.7576 -15530.0814 311.5821 -15511.8079 -15511.1662 313.1220 PRESSURE: 454600 0 0 0 0 0 0 0 0 0 GPRESSURE: 454600 0 0 0 0 0 0 0 0 0 PRESSAVG: 454600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454600 0 0 0 0 0 0 0 0 0 ENERGY: 454600 236.4859 761.4568 309.4593 41.8958 -22960.9700 1614.0492 2.0658 0.0000 4466.2233 -15529.3339 321.9231 -15510.7278 -15511.3784 316.6958 PRESSURE: 454650 0 0 0 0 0 0 0 0 0 GPRESSURE: 454650 0 0 0 0 0 0 0 0 0 PRESSAVG: 454650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454650 0 0 0 0 0 0 0 0 0 ENERGY: 454650 249.2881 735.6441 316.9265 46.8004 -22915.8689 1703.6596 2.4248 0.0000 4332.5561 -15528.5693 312.2884 -15509.8580 -15511.1835 318.7239 PRESSURE: 454700 0 0 0 0 0 0 0 0 0 GPRESSURE: 454700 0 0 0 0 0 0 0 0 0 PRESSAVG: 454700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454700 0 0 0 0 0 0 0 0 0 ENERGY: 454700 233.9659 722.8499 301.8385 45.6216 -22822.3662 1601.7579 5.6156 0.0000 4381.1307 -15529.5861 315.7896 -15511.3484 -15511.0405 316.8301 PRESSURE: 454750 0 0 0 0 0 0 0 0 0 GPRESSURE: 454750 0 0 0 0 0 0 0 0 0 PRESSAVG: 454750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454750 0 0 0 0 0 0 0 0 0 ENERGY: 454750 239.1855 726.8014 311.9971 39.0764 -22769.3300 1527.0825 3.4551 0.0000 4391.1418 -15530.5902 316.5112 -15512.5678 -15511.5913 315.0672 PRESSURE: 454800 0 0 0 0 0 0 0 0 0 GPRESSURE: 454800 0 0 0 0 0 0 0 0 0 PRESSAVG: 454800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454800 0 0 0 0 0 0 0 0 0 ENERGY: 454800 244.3965 708.7022 315.8107 46.2442 -22858.0046 1655.7834 1.2084 0.0000 4356.6003 -15529.2590 314.0215 -15510.8291 -15511.3921 316.3337 PRESSURE: 454850 0 0 0 0 0 0 0 0 0 GPRESSURE: 454850 0 0 0 0 0 0 0 0 0 PRESSAVG: 454850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454850 0 0 0 0 0 0 0 0 0 ENERGY: 454850 226.2666 731.1746 304.3733 38.9074 -22777.0853 1594.9368 3.8834 0.0000 4347.2868 -15530.2562 313.3502 -15512.1868 -15511.0741 313.6458 PRESSURE: 454900 0 0 0 0 0 0 0 0 0 GPRESSURE: 454900 0 0 0 0 0 0 0 0 0 PRESSAVG: 454900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454900 0 0 0 0 0 0 0 0 0 ENERGY: 454900 229.7826 739.6820 310.7149 43.2143 -22811.5930 1643.2490 4.4584 0.0000 4311.9842 -15528.5076 310.8056 -15509.9183 -15511.1135 313.3243 PRESSURE: 454950 0 0 0 0 0 0 0 0 0 GPRESSURE: 454950 0 0 0 0 0 0 0 0 0 PRESSAVG: 454950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454950 0 0 0 0 0 0 0 0 0 ENERGY: 454950 238.0964 713.1642 301.4661 41.5247 -22799.4977 1586.1508 5.3284 0.0000 4384.4880 -15529.2792 316.0316 -15510.9885 -15511.3086 315.9655 PRESSURE: 455000 0 0 0 0 0 0 0 0 0 GPRESSURE: 455000 0 0 0 0 0 0 0 0 0 PRESSAVG: 455000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455000 0 0 0 0 0 0 0 0 0 TIMING: 455000 CPU: 64634.3, 0.142156/step Wall: 64704.7, 0.142141/step, 1.77677 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 455000 229.0374 735.6398 299.5038 37.8190 -22723.5300 1505.6002 3.8823 0.0000 4381.9470 -15530.1006 315.8485 -15512.0363 -15511.5514 313.4071 PRESSURE: 455050 0 0 0 0 0 0 0 0 0 GPRESSURE: 455050 0 0 0 0 0 0 0 0 0 PRESSAVG: 455050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455050 0 0 0 0 0 0 0 0 0 ENERGY: 455050 251.2952 715.8310 321.5505 48.1632 -22725.1853 1515.9352 4.0554 0.0000 4340.6704 -15527.6844 312.8733 -15508.9191 -15511.1813 315.2600 PRESSURE: 455100 0 0 0 0 0 0 0 0 0 GPRESSURE: 455100 0 0 0 0 0 0 0 0 0 PRESSAVG: 455100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455100 0 0 0 0 0 0 0 0 0 ENERGY: 455100 222.7637 718.1193 293.7727 44.7530 -22669.0023 1557.8752 2.4082 0.0000 4299.6723 -15529.6380 309.9181 -15511.6923 -15511.5727 310.6779 PRESSURE: 455150 0 0 0 0 0 0 0 0 0 GPRESSURE: 455150 0 0 0 0 0 0 0 0 0 PRESSAVG: 455150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455150 0 0 0 0 0 0 0 0 0 ENERGY: 455150 235.6484 709.3716 303.4317 39.1678 -22778.5239 1569.4047 2.2766 0.0000 4389.7490 -15529.4742 316.4108 -15511.1332 -15511.6678 313.2130 PRESSURE: 455200 0 0 0 0 0 0 0 0 0 GPRESSURE: 455200 0 0 0 0 0 0 0 0 0 PRESSAVG: 455200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455200 0 0 0 0 0 0 0 0 0 ENERGY: 455200 229.2194 730.1821 305.1390 40.5475 -22704.5483 1483.8804 15.5035 0.0000 4370.5909 -15529.4855 315.0299 -15511.3988 -15511.4228 315.4575 PRESSURE: 455250 0 0 0 0 0 0 0 0 0 GPRESSURE: 455250 0 0 0 0 0 0 0 0 0 PRESSAVG: 455250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455250 0 0 0 0 0 0 0 0 0 ENERGY: 455250 235.2461 675.0700 303.4719 42.6012 -22656.8038 1450.5953 5.4459 0.0000 4414.6818 -15529.6917 318.2080 -15511.5380 -15511.7527 313.8414 PRESSURE: 455300 0 0 0 0 0 0 0 0 0 GPRESSURE: 455300 0 0 0 0 0 0 0 0 0 PRESSAVG: 455300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455300 0 0 0 0 0 0 0 0 0 ENERGY: 455300 232.6917 731.6807 303.7565 39.2057 -22760.1345 1629.4816 5.0880 0.0000 4290.9770 -15527.2532 309.2914 -15508.2630 -15511.4893 313.1045 PRESSURE: 455350 0 0 0 0 0 0 0 0 0 GPRESSURE: 455350 0 0 0 0 0 0 0 0 0 PRESSAVG: 455350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455350 0 0 0 0 0 0 0 0 0 ENERGY: 455350 218.5464 740.2731 303.4248 37.7925 -22842.2313 1607.1334 4.8566 0.0000 4401.5400 -15528.6646 317.2607 -15510.0450 -15511.1079 315.0069 PRESSURE: 455400 0 0 0 0 0 0 0 0 0 GPRESSURE: 455400 0 0 0 0 0 0 0 0 0 PRESSAVG: 455400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455400 0 0 0 0 0 0 0 0 0 ENERGY: 455400 226.5503 714.5653 295.2428 41.7556 -22877.2258 1671.0835 2.2696 0.0000 4395.0016 -15530.7571 316.7894 -15513.0071 -15511.0169 314.6771 PRESSURE: 455450 0 0 0 0 0 0 0 0 0 GPRESSURE: 455450 0 0 0 0 0 0 0 0 0 PRESSAVG: 455450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455450 0 0 0 0 0 0 0 0 0 ENERGY: 455450 229.5885 706.2555 327.8417 43.6449 -22782.8032 1578.5415 5.6367 0.0000 4362.4140 -15528.8804 314.4405 -15510.6747 -15511.0961 314.6428 PRESSURE: 455500 0 0 0 0 0 0 0 0 0 GPRESSURE: 455500 0 0 0 0 0 0 0 0 0 PRESSAVG: 455500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455500 0 0 0 0 0 0 0 0 0 TIMING: 455500 CPU: 64705.3, 0.14186/step Wall: 64775.6, 0.141841/step, 1.75332 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 455500 223.1515 726.7914 309.1390 44.0187 -22677.6209 1576.5840 5.5120 0.0000 4263.9543 -15528.4699 307.3436 -15510.2291 -15511.1526 314.1065 PRESSURE: 455550 0 0 0 0 0 0 0 0 0 GPRESSURE: 455550 0 0 0 0 0 0 0 0 0 PRESSAVG: 455550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455550 0 0 0 0 0 0 0 0 0 ENERGY: 455550 239.4014 689.9922 305.2540 44.2451 -22791.3437 1574.3457 3.7130 0.0000 4404.6258 -15529.7665 317.4831 -15511.7964 -15511.5837 313.9207 PRESSURE: 455600 0 0 0 0 0 0 0 0 0 GPRESSURE: 455600 0 0 0 0 0 0 0 0 0 PRESSAVG: 455600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455600 0 0 0 0 0 0 0 0 0 ENERGY: 455600 244.7964 716.5740 313.2914 53.5866 -22764.2560 1542.0097 5.3851 0.0000 4358.9408 -15529.6719 314.1902 -15511.9103 -15511.1977 316.5244 PRESSURE: 455650 0 0 0 0 0 0 0 0 0 GPRESSURE: 455650 0 0 0 0 0 0 0 0 0 PRESSAVG: 455650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455650 0 0 0 0 0 0 0 0 0 ENERGY: 455650 244.7174 702.2186 300.0407 48.9691 -22728.0777 1581.8970 2.7787 0.0000 4318.6745 -15528.7817 311.2878 -15510.8691 -15511.1808 314.7306 PRESSURE: 455700 0 0 0 0 0 0 0 0 0 GPRESSURE: 455700 0 0 0 0 0 0 0 0 0 PRESSAVG: 455700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455700 0 0 0 0 0 0 0 0 0 ENERGY: 455700 222.9679 718.0720 308.9841 39.0893 -22809.9449 1645.2688 5.4555 0.0000 4340.8899 -15529.2175 312.8891 -15511.3134 -15511.4708 316.1235 PRESSURE: 455750 0 0 0 0 0 0 0 0 0 GPRESSURE: 455750 0 0 0 0 0 0 0 0 0 PRESSAVG: 455750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455750 0 0 0 0 0 0 0 0 0 ENERGY: 455750 220.7520 687.4539 313.2786 43.6619 -22809.0773 1666.5298 7.5447 0.0000 4340.0826 -15529.7739 312.8309 -15511.7381 -15511.7069 313.7080 PRESSURE: 455800 0 0 0 0 0 0 0 0 0 GPRESSURE: 455800 0 0 0 0 0 0 0 0 0 PRESSAVG: 455800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455800 0 0 0 0 0 0 0 0 0 ENERGY: 455800 225.2942 697.0985 292.2380 44.7834 -22732.2842 1611.9744 2.5332 0.0000 4329.1670 -15529.1955 312.0441 -15510.9646 -15511.3932 315.7999 PRESSURE: 455850 0 0 0 0 0 0 0 0 0 GPRESSURE: 455850 0 0 0 0 0 0 0 0 0 PRESSAVG: 455850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455850 0 0 0 0 0 0 0 0 0 ENERGY: 455850 240.8621 703.1707 302.7144 43.2792 -22654.4594 1533.7280 3.5570 0.0000 4297.8124 -15529.3355 309.7841 -15511.2104 -15511.2386 313.4795 PRESSURE: 455900 0 0 0 0 0 0 0 0 0 GPRESSURE: 455900 0 0 0 0 0 0 0 0 0 PRESSAVG: 455900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455900 0 0 0 0 0 0 0 0 0 ENERGY: 455900 245.1275 715.2440 302.3180 35.6162 -22841.4639 1613.1122 2.7130 0.0000 4398.6608 -15528.6722 317.0532 -15510.4598 -15511.1735 315.7528 PRESSURE: 455950 0 0 0 0 0 0 0 0 0 GPRESSURE: 455950 0 0 0 0 0 0 0 0 0 PRESSAVG: 455950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455950 0 0 0 0 0 0 0 0 0 ENERGY: 455950 246.1160 714.9060 294.6676 44.9754 -22783.3064 1579.2733 5.4033 0.0000 4368.3715 -15529.5933 314.8699 -15511.7097 -15511.2233 317.5448 PRESSURE: 456000 0 0 0 0 0 0 0 0 0 GPRESSURE: 456000 0 0 0 0 0 0 0 0 0 PRESSAVG: 456000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456000 0 0 0 0 0 0 0 0 0 TIMING: 456000 CPU: 64776.4, 0.142152/step Wall: 64846.7, 0.142131/step, 1.73716 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 456000 259.3269 694.5511 293.6271 38.7057 -22693.4464 1566.7697 7.1102 0.0000 4304.3645 -15528.9912 310.2564 -15510.7041 -15511.3560 313.0865 PRESSURE: 456050 0 0 0 0 0 0 0 0 0 GPRESSURE: 456050 0 0 0 0 0 0 0 0 0 PRESSAVG: 456050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456050 0 0 0 0 0 0 0 0 0 ENERGY: 456050 243.0026 697.2391 303.7885 39.6498 -22845.5216 1616.9687 3.7163 0.0000 4412.1498 -15529.0069 318.0255 -15510.6785 -15511.3480 314.7186 PRESSURE: 456100 0 0 0 0 0 0 0 0 0 GPRESSURE: 456100 0 0 0 0 0 0 0 0 0 PRESSAVG: 456100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456100 0 0 0 0 0 0 0 0 0 ENERGY: 456100 228.0212 729.2297 289.3010 40.5807 -22711.0323 1490.9422 5.6473 0.0000 4397.0045 -15530.3056 316.9338 -15512.5197 -15511.1669 314.8720 PRESSURE: 456150 0 0 0 0 0 0 0 0 0 GPRESSURE: 456150 0 0 0 0 0 0 0 0 0 PRESSAVG: 456150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456150 0 0 0 0 0 0 0 0 0 ENERGY: 456150 222.1900 732.1606 316.6224 46.8564 -22754.2473 1585.0077 2.2542 0.0000 4320.0855 -15529.0706 311.3895 -15510.8979 -15511.4603 313.9896 PRESSURE: 456200 0 0 0 0 0 0 0 0 0 GPRESSURE: 456200 0 0 0 0 0 0 0 0 0 PRESSAVG: 456200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456200 0 0 0 0 0 0 0 0 0 ENERGY: 456200 229.2112 728.9186 302.0334 46.3781 -22792.3678 1583.3087 2.9092 0.0000 4369.9437 -15529.6648 314.9833 -15511.6662 -15510.9802 313.8265 PRESSURE: 456250 0 0 0 0 0 0 0 0 0 GPRESSURE: 456250 0 0 0 0 0 0 0 0 0 PRESSAVG: 456250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456250 0 0 0 0 0 0 0 0 0 ENERGY: 456250 252.1207 699.0853 304.1255 43.4873 -22889.3423 1683.7093 4.9026 0.0000 4370.9570 -15530.9545 315.0563 -15513.0731 -15511.6867 312.7458 PRESSURE: 456300 0 0 0 0 0 0 0 0 0 GPRESSURE: 456300 0 0 0 0 0 0 0 0 0 PRESSAVG: 456300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456300 0 0 0 0 0 0 0 0 0 ENERGY: 456300 247.1924 693.0186 292.1372 41.8228 -22822.7590 1629.2790 2.8263 0.0000 4386.7351 -15529.7477 316.1936 -15511.3577 -15511.6037 315.0627 PRESSURE: 456350 0 0 0 0 0 0 0 0 0 GPRESSURE: 456350 0 0 0 0 0 0 0 0 0 PRESSAVG: 456350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456350 0 0 0 0 0 0 0 0 0 ENERGY: 456350 228.2537 727.4566 299.5025 35.4559 -22915.6621 1701.1839 4.8754 0.0000 4390.4903 -15528.4440 316.4643 -15509.5071 -15511.3913 316.9393 PRESSURE: 456400 0 0 0 0 0 0 0 0 0 GPRESSURE: 456400 0 0 0 0 0 0 0 0 0 PRESSAVG: 456400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456400 0 0 0 0 0 0 0 0 0 ENERGY: 456400 230.5786 709.8063 291.6111 40.8160 -22656.1819 1552.7733 2.3609 0.0000 4298.5347 -15529.7009 309.8361 -15511.7469 -15511.0679 313.5597 PRESSURE: 456450 0 0 0 0 0 0 0 0 0 GPRESSURE: 456450 0 0 0 0 0 0 0 0 0 PRESSAVG: 456450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456450 0 0 0 0 0 0 0 0 0 ENERGY: 456450 218.8836 672.5101 297.0509 39.3482 -22743.9578 1594.6579 3.7415 0.0000 4388.0537 -15529.7119 316.2886 -15511.8167 -15511.2133 311.3817 PRESSURE: 456500 0 0 0 0 0 0 0 0 0 GPRESSURE: 456500 0 0 0 0 0 0 0 0 0 PRESSAVG: 456500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456500 0 0 0 0 0 0 0 0 0 TIMING: 456500 CPU: 64847.6, 0.142592/step Wall: 64918.3, 0.143225/step, 1.73063 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 456500 243.2234 729.6530 294.7711 43.6526 -22821.5100 1646.4822 2.7413 0.0000 4332.0825 -15528.9038 312.2543 -15510.5689 -15511.1582 315.1440 PRESSURE: 456550 0 0 0 0 0 0 0 0 0 GPRESSURE: 456550 0 0 0 0 0 0 0 0 0 PRESSAVG: 456550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456550 0 0 0 0 0 0 0 0 0 ENERGY: 456550 233.3883 713.4454 298.7187 37.7275 -22807.9924 1560.0975 1.9918 0.0000 4433.0127 -15529.6106 319.5292 -15511.4635 -15511.4125 316.3376 PRESSURE: 456600 0 0 0 0 0 0 0 0 0 GPRESSURE: 456600 0 0 0 0 0 0 0 0 0 PRESSAVG: 456600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456600 0 0 0 0 0 0 0 0 0 ENERGY: 456600 252.9100 692.8712 292.8222 38.3441 -22832.3138 1642.5368 4.9083 0.0000 4378.9387 -15528.9825 315.6316 -15510.6588 -15510.9370 315.6115 PRESSURE: 456650 0 0 0 0 0 0 0 0 0 GPRESSURE: 456650 0 0 0 0 0 0 0 0 0 PRESSAVG: 456650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456650 0 0 0 0 0 0 0 0 0 ENERGY: 456650 223.4190 743.7036 307.4319 43.4910 -22698.9837 1551.7677 2.9664 0.0000 4297.9487 -15528.2554 309.7939 -15509.6287 -15511.3466 313.0942 PRESSURE: 456700 0 0 0 0 0 0 0 0 0 GPRESSURE: 456700 0 0 0 0 0 0 0 0 0 PRESSAVG: 456700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456700 0 0 0 0 0 0 0 0 0 ENERGY: 456700 238.8971 701.6818 303.1454 39.2152 -22826.2073 1593.2688 5.5651 0.0000 4413.5439 -15530.8901 318.1260 -15512.9634 -15511.8825 314.4158 PRESSURE: 456750 0 0 0 0 0 0 0 0 0 GPRESSURE: 456750 0 0 0 0 0 0 0 0 0 PRESSAVG: 456750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456750 0 0 0 0 0 0 0 0 0 ENERGY: 456750 252.2703 725.4569 286.1979 40.3352 -22807.2061 1578.6785 4.3327 0.0000 4390.3870 -15529.5476 316.4568 -15511.2131 -15511.6544 313.7501 PRESSURE: 456800 0 0 0 0 0 0 0 0 0 GPRESSURE: 456800 0 0 0 0 0 0 0 0 0 PRESSAVG: 456800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456800 0 0 0 0 0 0 0 0 0 ENERGY: 456800 235.0854 700.8186 305.1450 37.4205 -22748.2569 1586.6284 6.1597 0.0000 4347.0282 -15529.9713 313.3315 -15511.9129 -15511.2671 312.3647 PRESSURE: 456850 0 0 0 0 0 0 0 0 0 GPRESSURE: 456850 0 0 0 0 0 0 0 0 0 PRESSAVG: 456850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456850 0 0 0 0 0 0 0 0 0 ENERGY: 456850 240.5049 728.9664 306.9715 38.8477 -22794.2207 1572.5953 6.6061 0.0000 4371.0459 -15528.6829 315.0627 -15510.1206 -15511.0493 315.4507 PRESSURE: 456900 0 0 0 0 0 0 0 0 0 GPRESSURE: 456900 0 0 0 0 0 0 0 0 0 PRESSAVG: 456900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456900 0 0 0 0 0 0 0 0 0 ENERGY: 456900 222.8747 725.8024 287.7206 36.6665 -22808.6507 1558.2268 2.5090 0.0000 4443.5315 -15531.3191 320.2874 -15513.6741 -15511.1570 316.2672 PRESSURE: 456950 0 0 0 0 0 0 0 0 0 GPRESSURE: 456950 0 0 0 0 0 0 0 0 0 PRESSAVG: 456950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456950 0 0 0 0 0 0 0 0 0 ENERGY: 456950 229.8037 715.6267 292.0493 46.5039 -22907.9461 1753.1518 2.8565 0.0000 4339.1428 -15528.8115 312.7632 -15510.3362 -15511.0453 315.8862 PRESSURE: 457000 0 0 0 0 0 0 0 0 0 GPRESSURE: 457000 0 0 0 0 0 0 0 0 0 PRESSAVG: 457000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457000 0 0 0 0 0 0 0 0 0 TIMING: 457000 CPU: 64918.5, 0.141718/step Wall: 64989.1, 0.141698/step, 1.6925 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 457000 232.4688 712.9187 298.3630 38.3040 -22744.4167 1607.5088 5.8435 0.0000 4320.1829 -15528.8270 311.3965 -15510.4442 -15511.2504 315.7415 PRESSURE: 457050 0 0 0 0 0 0 0 0 0 GPRESSURE: 457050 0 0 0 0 0 0 0 0 0 PRESSAVG: 457050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457050 0 0 0 0 0 0 0 0 0 ENERGY: 457050 232.1456 716.6941 288.9628 40.8588 -22860.1516 1621.8754 2.6312 0.0000 4426.1846 -15530.7991 319.0371 -15512.7611 -15511.9092 312.9637 PRESSURE: 457100 0 0 0 0 0 0 0 0 0 GPRESSURE: 457100 0 0 0 0 0 0 0 0 0 PRESSAVG: 457100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457100 0 0 0 0 0 0 0 0 0 ENERGY: 457100 240.6293 694.6654 295.2896 36.0591 -22747.5977 1579.1949 5.4324 0.0000 4365.6058 -15530.7212 314.6706 -15512.6505 -15511.5446 313.2629 PRESSURE: 457150 0 0 0 0 0 0 0 0 0 GPRESSURE: 457150 0 0 0 0 0 0 0 0 0 PRESSAVG: 457150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457150 0 0 0 0 0 0 0 0 0 ENERGY: 457150 233.1314 708.6429 303.8898 45.3047 -22818.5532 1637.8386 3.4461 0.0000 4356.1962 -15530.1034 313.9924 -15511.7401 -15511.4719 314.8976 PRESSURE: 457200 0 0 0 0 0 0 0 0 0 GPRESSURE: 457200 0 0 0 0 0 0 0 0 0 PRESSAVG: 457200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457200 0 0 0 0 0 0 0 0 0 ENERGY: 457200 266.9388 690.0728 308.6601 46.2102 -22758.1608 1595.7385 3.8887 0.0000 4317.8182 -15528.8335 311.2261 -15510.4879 -15511.0686 315.9642 PRESSURE: 457250 0 0 0 0 0 0 0 0 0 GPRESSURE: 457250 0 0 0 0 0 0 0 0 0 PRESSAVG: 457250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457250 0 0 0 0 0 0 0 0 0 ENERGY: 457250 225.0454 678.5421 293.4433 41.1970 -22718.8468 1559.4780 3.1698 0.0000 4388.2282 -15529.7430 316.3012 -15511.4967 -15511.5291 312.1559 PRESSURE: 457300 0 0 0 0 0 0 0 0 0 GPRESSURE: 457300 0 0 0 0 0 0 0 0 0 PRESSAVG: 457300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457300 0 0 0 0 0 0 0 0 0 ENERGY: 457300 232.6016 685.0979 302.0661 39.1294 -22879.9824 1617.1767 2.9188 0.0000 4469.0407 -15531.9511 322.1261 -15514.2784 -15511.7189 316.8302 PRESSURE: 457350 0 0 0 0 0 0 0 0 0 GPRESSURE: 457350 0 0 0 0 0 0 0 0 0 PRESSAVG: 457350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457350 0 0 0 0 0 0 0 0 0 ENERGY: 457350 224.1926 756.4345 293.9441 42.2046 -22735.7163 1568.3656 5.0939 0.0000 4317.7108 -15527.7701 311.2183 -15508.7567 -15511.6109 314.7962 PRESSURE: 457400 0 0 0 0 0 0 0 0 0 GPRESSURE: 457400 0 0 0 0 0 0 0 0 0 PRESSAVG: 457400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457400 0 0 0 0 0 0 0 0 0 ENERGY: 457400 238.9224 707.6651 305.8748 50.1092 -22877.2271 1673.4666 3.2916 0.0000 4369.7644 -15528.1330 314.9703 -15509.3214 -15510.8391 315.8599 PRESSURE: 457450 0 0 0 0 0 0 0 0 0 GPRESSURE: 457450 0 0 0 0 0 0 0 0 0 PRESSAVG: 457450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457450 0 0 0 0 0 0 0 0 0 ENERGY: 457450 247.4052 678.8145 316.8156 37.6544 -22717.3558 1570.8204 7.0325 0.0000 4328.7454 -15530.0677 312.0137 -15512.1055 -15511.0343 314.9683 PRESSURE: 457500 0 0 0 0 0 0 0 0 0 GPRESSURE: 457500 0 0 0 0 0 0 0 0 0 PRESSAVG: 457500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457500 0 0 0 0 0 0 0 0 0 TIMING: 457500 CPU: 64989.7, 0.142456/step Wall: 65060.3, 0.142436/step, 1.68153 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 457500 224.2554 733.3046 304.7282 48.6873 -22756.4898 1512.4649 10.5246 0.0000 4393.3628 -15529.1620 316.6713 -15511.1269 -15511.1567 311.8879 PRESSURE: 457550 0 0 0 0 0 0 0 0 0 GPRESSURE: 457550 0 0 0 0 0 0 0 0 0 PRESSAVG: 457550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457550 0 0 0 0 0 0 0 0 0 ENERGY: 457550 244.4797 685.6381 307.2330 37.0957 -22701.5535 1567.1205 4.9926 0.0000 4325.0196 -15529.9743 311.7452 -15512.1424 -15511.5155 314.4122 PRESSURE: 457600 0 0 0 0 0 0 0 0 0 GPRESSURE: 457600 0 0 0 0 0 0 0 0 0 PRESSAVG: 457600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457600 0 0 0 0 0 0 0 0 0 ENERGY: 457600 214.8740 748.0850 292.7161 40.7335 -22894.2846 1693.9802 10.5490 0.0000 4364.7639 -15528.5828 314.6099 -15510.3457 -15511.5510 316.3737 PRESSURE: 457650 0 0 0 0 0 0 0 0 0 GPRESSURE: 457650 0 0 0 0 0 0 0 0 0 PRESSAVG: 457650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457650 0 0 0 0 0 0 0 0 0 ENERGY: 457650 233.7824 676.9444 326.6116 44.2891 -22744.0295 1627.5335 1.1096 0.0000 4305.0731 -15528.6858 310.3074 -15510.8182 -15511.0437 313.1556 PRESSURE: 457700 0 0 0 0 0 0 0 0 0 GPRESSURE: 457700 0 0 0 0 0 0 0 0 0 PRESSAVG: 457700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457700 0 0 0 0 0 0 0 0 0 ENERGY: 457700 238.6178 692.8682 298.0816 41.3354 -22772.9494 1647.4283 2.4888 0.0000 4323.3072 -15528.8221 311.6217 -15510.7923 -15511.7989 312.2501 PRESSURE: 457750 0 0 0 0 0 0 0 0 0 GPRESSURE: 457750 0 0 0 0 0 0 0 0 0 PRESSAVG: 457750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457750 0 0 0 0 0 0 0 0 0 ENERGY: 457750 207.3545 707.0346 317.2781 42.5347 -22824.7201 1615.2451 5.4102 0.0000 4400.0242 -15529.8386 317.1515 -15512.0012 -15511.6132 317.1263 PRESSURE: 457800 0 0 0 0 0 0 0 0 0 GPRESSURE: 457800 0 0 0 0 0 0 0 0 0 PRESSAVG: 457800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457800 0 0 0 0 0 0 0 0 0 ENERGY: 457800 214.8000 736.2134 319.4129 44.4198 -22721.2046 1541.4944 3.4128 0.0000 4332.9207 -15528.5305 312.3147 -15510.7382 -15510.8400 314.7071 PRESSURE: 457850 0 0 0 0 0 0 0 0 0 GPRESSURE: 457850 0 0 0 0 0 0 0 0 0 PRESSAVG: 457850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457850 0 0 0 0 0 0 0 0 0 ENERGY: 457850 249.4619 698.1471 299.5596 46.4851 -22968.5110 1764.1342 7.3238 0.0000 4374.6950 -15528.7042 315.3257 -15510.6176 -15511.6805 316.6690 PRESSURE: 457900 0 0 0 0 0 0 0 0 0 GPRESSURE: 457900 0 0 0 0 0 0 0 0 0 PRESSAVG: 457900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457900 0 0 0 0 0 0 0 0 0 ENERGY: 457900 224.3143 725.0750 303.4435 41.9664 -22799.4174 1614.2627 7.7815 0.0000 4354.2348 -15528.3392 313.8510 -15510.1081 -15511.7024 317.8937 PRESSURE: 457950 0 0 0 0 0 0 0 0 0 GPRESSURE: 457950 0 0 0 0 0 0 0 0 0 PRESSAVG: 457950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457950 0 0 0 0 0 0 0 0 0 ENERGY: 457950 235.0781 703.2012 309.8343 38.5281 -22824.9643 1641.8058 2.7593 0.0000 4364.8868 -15528.8708 314.6188 -15510.8128 -15511.5288 316.0106 PRESSURE: 458000 0 0 0 0 0 0 0 0 0 GPRESSURE: 458000 0 0 0 0 0 0 0 0 0 PRESSAVG: 458000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458000 0 0 0 0 0 0 0 0 0 TIMING: 458000 CPU: 65061.3, 0.143082/step Wall: 65131.9, 0.143064/step, 1.66907 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 458000 224.9703 659.1451 298.5223 39.0636 -22716.4899 1513.5442 6.0668 0.0000 4444.0224 -15531.1553 320.3228 -15513.7081 -15511.9400 314.9358 PRESSURE: 458050 0 0 0 0 0 0 0 0 0 GPRESSURE: 458050 0 0 0 0 0 0 0 0 0 PRESSAVG: 458050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458050 0 0 0 0 0 0 0 0 0 ENERGY: 458050 250.1981 732.7634 298.4070 45.6020 -22854.8204 1700.3613 2.6399 0.0000 4296.9751 -15527.8736 309.7237 -15509.4461 -15511.0394 316.3033 PRESSURE: 458100 0 0 0 0 0 0 0 0 0 GPRESSURE: 458100 0 0 0 0 0 0 0 0 0 PRESSAVG: 458100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458100 0 0 0 0 0 0 0 0 0 ENERGY: 458100 243.3390 687.2923 297.7907 46.2848 -22856.6108 1637.7791 2.9064 0.0000 4410.7293 -15530.4892 317.9231 -15512.7693 -15511.7983 316.1205 PRESSURE: 458150 0 0 0 0 0 0 0 0 0 GPRESSURE: 458150 0 0 0 0 0 0 0 0 0 PRESSAVG: 458150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458150 0 0 0 0 0 0 0 0 0 ENERGY: 458150 228.4623 691.0788 308.0085 37.7258 -22721.5046 1600.4301 4.4737 0.0000 4323.4553 -15527.8700 311.6324 -15509.7839 -15510.7749 315.4524 PRESSURE: 458200 0 0 0 0 0 0 0 0 0 GPRESSURE: 458200 0 0 0 0 0 0 0 0 0 PRESSAVG: 458200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458200 0 0 0 0 0 0 0 0 0 ENERGY: 458200 226.1816 688.3157 289.9059 39.2403 -22822.0602 1655.9938 6.6894 0.0000 4385.0970 -15530.6365 316.0755 -15513.1490 -15511.9806 315.1799 PRESSURE: 458250 0 0 0 0 0 0 0 0 0 GPRESSURE: 458250 0 0 0 0 0 0 0 0 0 PRESSAVG: 458250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458250 0 0 0 0 0 0 0 0 0 ENERGY: 458250 245.2149 702.4300 281.2003 50.1350 -22743.5448 1559.2089 6.6894 0.0000 4369.5893 -15529.0769 314.9577 -15511.1284 -15511.3139 312.9442 PRESSURE: 458300 0 0 0 0 0 0 0 0 0 GPRESSURE: 458300 0 0 0 0 0 0 0 0 0 PRESSAVG: 458300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458300 0 0 0 0 0 0 0 0 0 ENERGY: 458300 232.3413 724.2214 295.1809 37.5123 -22861.5755 1717.2856 3.8193 0.0000 4322.8946 -15528.3201 311.5920 -15509.9454 -15511.6863 315.4060 PRESSURE: 458350 0 0 0 0 0 0 0 0 0 GPRESSURE: 458350 0 0 0 0 0 0 0 0 0 PRESSAVG: 458350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458350 0 0 0 0 0 0 0 0 0 ENERGY: 458350 235.1036 689.9660 281.7726 40.8373 -22756.6060 1596.9093 8.2149 0.0000 4372.5378 -15531.2646 315.1703 -15513.6086 -15511.8109 314.4913 PRESSURE: 458400 0 0 0 0 0 0 0 0 0 GPRESSURE: 458400 0 0 0 0 0 0 0 0 0 PRESSAVG: 458400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458400 0 0 0 0 0 0 0 0 0 ENERGY: 458400 257.2660 664.4894 290.7231 46.2385 -22755.7044 1641.8750 8.6830 0.0000 4318.3328 -15528.0966 311.2632 -15509.7615 -15511.2105 313.1414 PRESSURE: 458450 0 0 0 0 0 0 0 0 0 GPRESSURE: 458450 0 0 0 0 0 0 0 0 0 PRESSAVG: 458450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458450 0 0 0 0 0 0 0 0 0 ENERGY: 458450 229.4346 721.1998 295.7126 43.9775 -22751.9526 1576.7596 3.8092 0.0000 4351.6339 -15529.4254 313.6635 -15511.3406 -15511.3510 315.4381 PRESSURE: 458500 0 0 0 0 0 0 0 0 0 GPRESSURE: 458500 0 0 0 0 0 0 0 0 0 PRESSAVG: 458500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458500 0 0 0 0 0 0 0 0 0 TIMING: 458500 CPU: 65132.2, 0.141908/step Wall: 65203.2, 0.142562/step, 1.64342 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 458500 239.6809 693.3682 298.8590 42.3958 -22716.8481 1573.8614 4.4294 0.0000 4334.7300 -15529.5234 312.4451 -15511.5333 -15510.9565 314.8726 PRESSURE: 458550 0 0 0 0 0 0 0 0 0 GPRESSURE: 458550 0 0 0 0 0 0 0 0 0 PRESSAVG: 458550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458550 0 0 0 0 0 0 0 0 0 ENERGY: 458550 228.5281 726.5055 295.5538 39.9341 -22780.2829 1613.8956 5.9335 0.0000 4340.6154 -15529.3169 312.8693 -15511.2480 -15511.5087 312.6649 PRESSURE: 458600 0 0 0 0 0 0 0 0 0 GPRESSURE: 458600 0 0 0 0 0 0 0 0 0 PRESSAVG: 458600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458600 0 0 0 0 0 0 0 0 0 ENERGY: 458600 232.2201 688.7204 300.0464 30.7603 -22843.5108 1634.8671 4.5154 0.0000 4421.7926 -15530.5886 318.7205 -15513.0008 -15511.5968 316.6094 PRESSURE: 458650 0 0 0 0 0 0 0 0 0 GPRESSURE: 458650 0 0 0 0 0 0 0 0 0 PRESSAVG: 458650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458650 0 0 0 0 0 0 0 0 0 ENERGY: 458650 228.4976 696.2112 313.0212 36.2742 -22835.2941 1670.6118 6.1789 0.0000 4354.2771 -15530.2222 313.8540 -15512.3717 -15511.3950 315.0652 PRESSURE: 458700 0 0 0 0 0 0 0 0 0 GPRESSURE: 458700 0 0 0 0 0 0 0 0 0 PRESSAVG: 458700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458700 0 0 0 0 0 0 0 0 0 ENERGY: 458700 247.2223 738.7733 312.6144 35.2681 -22953.7355 1681.3795 6.6695 0.0000 4401.7109 -15530.0974 317.2730 -15512.0645 -15511.5123 314.1641 PRESSURE: 458750 0 0 0 0 0 0 0 0 0 GPRESSURE: 458750 0 0 0 0 0 0 0 0 0 PRESSAVG: 458750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458750 0 0 0 0 0 0 0 0 0 ENERGY: 458750 249.2416 667.1420 295.1020 40.1523 -22866.5422 1668.3544 4.4518 0.0000 4411.1463 -15530.9519 317.9531 -15513.4006 -15511.3801 317.3660 PRESSURE: 458800 0 0 0 0 0 0 0 0 0 GPRESSURE: 458800 0 0 0 0 0 0 0 0 0 PRESSAVG: 458800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458800 0 0 0 0 0 0 0 0 0 ENERGY: 458800 207.1216 712.6131 318.3733 40.4346 -22799.0981 1613.5330 7.8479 0.0000 4368.7327 -15530.4419 314.8960 -15512.9379 -15511.2450 314.0519 PRESSURE: 458850 0 0 0 0 0 0 0 0 0 GPRESSURE: 458850 0 0 0 0 0 0 0 0 0 PRESSAVG: 458850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458850 0 0 0 0 0 0 0 0 0 ENERGY: 458850 241.6338 709.1501 302.3659 44.5169 -22796.2031 1555.0197 5.4050 0.0000 4408.6892 -15529.4226 317.7760 -15511.4156 -15511.5399 314.0919 PRESSURE: 458900 0 0 0 0 0 0 0 0 0 GPRESSURE: 458900 0 0 0 0 0 0 0 0 0 PRESSAVG: 458900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458900 0 0 0 0 0 0 0 0 0 ENERGY: 458900 222.7996 733.2845 315.2810 37.2964 -22874.9325 1601.7052 6.5252 0.0000 4428.3534 -15529.6872 319.1934 -15511.7855 -15511.5622 317.2726 PRESSURE: 458950 0 0 0 0 0 0 0 0 0 GPRESSURE: 458950 0 0 0 0 0 0 0 0 0 PRESSAVG: 458950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458950 0 0 0 0 0 0 0 0 0 ENERGY: 458950 225.9757 738.5785 299.3797 43.5659 -22746.3492 1551.1068 1.7050 0.0000 4357.4017 -15528.6361 314.0792 -15510.6560 -15511.1376 316.7902 PRESSURE: 459000 0 0 0 0 0 0 0 0 0 GPRESSURE: 459000 0 0 0 0 0 0 0 0 0 PRESSAVG: 459000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459000 0 0 0 0 0 0 0 0 0 TIMING: 459000 CPU: 65203.2, 0.141974/step Wall: 65274.1, 0.141954/step, 1.6167 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 459000 220.7101 721.4065 297.6831 41.7064 -22684.4597 1540.6321 2.3013 0.0000 4332.8671 -15527.1531 312.3108 -15508.8067 -15510.8833 313.7410 PRESSURE: 459050 0 0 0 0 0 0 0 0 0 GPRESSURE: 459050 0 0 0 0 0 0 0 0 0 PRESSAVG: 459050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459050 0 0 0 0 0 0 0 0 0 ENERGY: 459050 245.2176 684.6867 285.6787 40.9614 -22918.3175 1739.8996 6.1277 0.0000 4385.6331 -15530.1128 316.1142 -15512.3814 -15512.1577 313.8570 PRESSURE: 459100 0 0 0 0 0 0 0 0 0 GPRESSURE: 459100 0 0 0 0 0 0 0 0 0 PRESSAVG: 459100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459100 0 0 0 0 0 0 0 0 0 ENERGY: 459100 228.7000 680.8689 295.1487 41.0991 -22765.5033 1613.5156 2.7228 0.0000 4372.9509 -15530.4971 315.2000 -15513.0632 -15511.7963 313.3639 PRESSURE: 459150 0 0 0 0 0 0 0 0 0 GPRESSURE: 459150 0 0 0 0 0 0 0 0 0 PRESSAVG: 459150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459150 0 0 0 0 0 0 0 0 0 ENERGY: 459150 238.5381 694.4279 296.3574 46.9130 -22707.7253 1559.6837 4.9713 0.0000 4338.5450 -15528.2890 312.7201 -15509.9556 -15511.6064 314.3364 PRESSURE: 459200 0 0 0 0 0 0 0 0 0 GPRESSURE: 459200 0 0 0 0 0 0 0 0 0 PRESSAVG: 459200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459200 0 0 0 0 0 0 0 0 0 ENERGY: 459200 254.1209 700.6691 293.8327 43.4380 -22792.5590 1651.8552 6.0825 0.0000 4312.6716 -15529.8888 310.8551 -15511.9841 -15511.8802 312.9167 PRESSURE: 459250 0 0 0 0 0 0 0 0 0 GPRESSURE: 459250 0 0 0 0 0 0 0 0 0 PRESSAVG: 459250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459250 0 0 0 0 0 0 0 0 0 ENERGY: 459250 223.5325 707.7322 285.4884 38.4681 -22957.2673 1663.1094 4.5962 0.0000 4502.1478 -15532.1928 324.5125 -15514.9518 -15511.6260 314.9628 PRESSURE: 459300 0 0 0 0 0 0 0 0 0 GPRESSURE: 459300 0 0 0 0 0 0 0 0 0 PRESSAVG: 459300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459300 0 0 0 0 0 0 0 0 0 ENERGY: 459300 221.0114 706.7033 294.8994 51.3447 -22697.3777 1597.8763 6.2759 0.0000 4290.2838 -15528.9830 309.2414 -15511.1443 -15510.7524 316.0368 PRESSURE: 459350 0 0 0 0 0 0 0 0 0 GPRESSURE: 459350 0 0 0 0 0 0 0 0 0 PRESSAVG: 459350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459350 0 0 0 0 0 0 0 0 0 ENERGY: 459350 222.2628 702.2030 294.3852 42.7121 -22681.0320 1547.6254 6.3944 0.0000 4337.2355 -15528.2136 312.6257 -15510.0358 -15511.4523 314.0599 PRESSURE: 459400 0 0 0 0 0 0 0 0 0 GPRESSURE: 459400 0 0 0 0 0 0 0 0 0 PRESSAVG: 459400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459400 0 0 0 0 0 0 0 0 0 ENERGY: 459400 229.8235 653.7386 295.0366 34.6201 -22801.4906 1690.9038 5.0381 0.0000 4362.0238 -15530.3060 314.4124 -15512.7044 -15511.8227 313.9593 PRESSURE: 459450 0 0 0 0 0 0 0 0 0 GPRESSURE: 459450 0 0 0 0 0 0 0 0 0 PRESSAVG: 459450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459450 0 0 0 0 0 0 0 0 0 ENERGY: 459450 224.8075 705.9781 292.1455 38.7202 -22799.7077 1672.3381 4.9360 0.0000 4331.6534 -15529.1288 312.2233 -15511.2658 -15511.1641 315.2805 PRESSURE: 459500 0 0 0 0 0 0 0 0 0 GPRESSURE: 459500 0 0 0 0 0 0 0 0 0 PRESSAVG: 459500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459500 0 0 0 0 0 0 0 0 0 TIMING: 459500 CPU: 65273.8, 0.141203/step Wall: 65344.7, 0.141182/step, 1.5883 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 459500 229.6672 692.4266 283.3708 38.9055 -22809.9135 1651.4372 7.0759 0.0000 4377.1712 -15529.8591 315.5042 -15511.9980 -15511.5404 315.1280 PRESSURE: 459550 0 0 0 0 0 0 0 0 0 GPRESSURE: 459550 0 0 0 0 0 0 0 0 0 PRESSAVG: 459550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459550 0 0 0 0 0 0 0 0 0 ENERGY: 459550 228.3747 698.6258 287.7550 45.3483 -22766.8606 1580.9906 3.7213 0.0000 4392.3087 -15529.7363 316.5953 -15512.1051 -15511.0857 315.3632 PRESSURE: 459600 0 0 0 0 0 0 0 0 0 GPRESSURE: 459600 0 0 0 0 0 0 0 0 0 PRESSAVG: 459600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459600 0 0 0 0 0 0 0 0 0 ENERGY: 459600 208.2526 716.4597 313.7045 46.1301 -22654.2393 1480.1002 6.2421 0.0000 4353.4874 -15529.8628 313.7971 -15512.3563 -15511.3847 313.3933 PRESSURE: 459650 0 0 0 0 0 0 0 0 0 GPRESSURE: 459650 0 0 0 0 0 0 0 0 0 PRESSAVG: 459650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459650 0 0 0 0 0 0 0 0 0 ENERGY: 459650 240.5924 679.3904 295.4351 44.6251 -22757.8441 1645.5236 4.3652 0.0000 4320.1520 -15527.7603 311.3943 -15509.5530 -15511.0315 311.9174 PRESSURE: 459700 0 0 0 0 0 0 0 0 0 GPRESSURE: 459700 0 0 0 0 0 0 0 0 0 PRESSAVG: 459700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459700 0 0 0 0 0 0 0 0 0 ENERGY: 459700 230.7196 686.4692 294.0109 44.7839 -22903.2030 1646.3558 2.2920 0.0000 4468.3454 -15530.2262 322.0760 -15512.5403 -15511.8102 313.6680 PRESSURE: 459750 0 0 0 0 0 0 0 0 0 GPRESSURE: 459750 0 0 0 0 0 0 0 0 0 PRESSAVG: 459750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459750 0 0 0 0 0 0 0 0 0 ENERGY: 459750 225.2844 693.7619 290.5301 37.8402 -22739.8906 1583.8871 3.1228 0.0000 4376.4092 -15529.0550 315.4493 -15511.0804 -15511.4231 315.9280 PRESSURE: 459800 0 0 0 0 0 0 0 0 0 GPRESSURE: 459800 0 0 0 0 0 0 0 0 0 PRESSAVG: 459800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459800 0 0 0 0 0 0 0 0 0 ENERGY: 459800 217.6355 679.7591 289.7653 43.1898 -22670.8990 1500.7363 2.4282 0.0000 4407.2644 -15530.1203 317.6733 -15512.5112 -15511.4126 313.1266 PRESSURE: 459850 0 0 0 0 0 0 0 0 0 GPRESSURE: 459850 0 0 0 0 0 0 0 0 0 PRESSAVG: 459850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459850 0 0 0 0 0 0 0 0 0 ENERGY: 459850 235.5547 678.3271 297.9003 43.3531 -22730.1645 1630.4252 7.4914 0.0000 4307.8732 -15529.2394 310.5093 -15511.4107 -15511.7643 310.9797 PRESSURE: 459900 0 0 0 0 0 0 0 0 0 GPRESSURE: 459900 0 0 0 0 0 0 0 0 0 PRESSAVG: 459900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459900 0 0 0 0 0 0 0 0 0 ENERGY: 459900 245.2828 693.9638 298.8938 43.9544 -22750.4641 1626.4568 3.8331 0.0000 4309.6892 -15528.3901 310.6402 -15510.2197 -15511.3071 313.5910 PRESSURE: 459950 0 0 0 0 0 0 0 0 0 GPRESSURE: 459950 0 0 0 0 0 0 0 0 0 PRESSAVG: 459950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459950 0 0 0 0 0 0 0 0 0 ENERGY: 459950 234.5872 697.3557 305.1215 49.2658 -22829.3537 1628.9491 4.0853 0.0000 4381.0161 -15528.9730 315.7814 -15511.0658 -15511.1235 317.6668 PRESSURE: 460000 0 0 0 0 0 0 0 0 0 GPRESSURE: 460000 0 0 0 0 0 0 0 0 0 PRESSAVG: 460000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460000 0 0 0 0 0 0 0 0 0 TIMING: 460000 CPU: 65344.5, 0.14145/step Wall: 65415.4, 0.14143/step, 1.57145 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 460000 240.3011 696.4469 290.7271 45.6953 -22712.8260 1543.7644 6.7862 0.0000 4360.7014 -15528.4037 314.3171 -15510.3068 -15511.1912 313.6129 PRESSURE: 460050 0 0 0 0 0 0 0 0 0 GPRESSURE: 460050 0 0 0 0 0 0 0 0 0 PRESSAVG: 460050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460050 0 0 0 0 0 0 0 0 0 ENERGY: 460050 231.4572 703.9217 286.1344 52.7726 -22767.0351 1564.5574 6.6381 0.0000 4391.7157 -15529.8380 316.5526 -15512.0744 -15511.5926 315.5969 PRESSURE: 460100 0 0 0 0 0 0 0 0 0 GPRESSURE: 460100 0 0 0 0 0 0 0 0 0 PRESSAVG: 460100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460100 0 0 0 0 0 0 0 0 0 ENERGY: 460100 247.0299 699.1783 288.8333 39.6094 -22796.6264 1641.8189 1.2761 0.0000 4350.5191 -15528.3614 313.5832 -15510.1631 -15511.2863 316.9071 PRESSURE: 460150 0 0 0 0 0 0 0 0 0 GPRESSURE: 460150 0 0 0 0 0 0 0 0 0 PRESSAVG: 460150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460150 0 0 0 0 0 0 0 0 0 ENERGY: 460150 232.9742 708.4373 302.5809 37.5929 -22621.6480 1477.4749 5.1231 0.0000 4328.7228 -15528.7419 312.0121 -15510.7751 -15511.4863 313.0318 PRESSURE: 460200 0 0 0 0 0 0 0 0 0 GPRESSURE: 460200 0 0 0 0 0 0 0 0 0 PRESSAVG: 460200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460200 0 0 0 0 0 0 0 0 0 ENERGY: 460200 249.2176 670.9577 299.9449 43.4481 -22693.7748 1547.3048 2.0594 0.0000 4351.8864 -15528.9558 313.6817 -15511.1643 -15511.3160 313.6259 PRESSURE: 460250 0 0 0 0 0 0 0 0 0 GPRESSURE: 460250 0 0 0 0 0 0 0 0 0 PRESSAVG: 460250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460250 0 0 0 0 0 0 0 0 0 ENERGY: 460250 248.4615 673.0776 292.3715 42.4121 -22862.5875 1586.0963 3.4252 0.0000 4488.1318 -15528.6116 323.5022 -15510.5313 -15511.5251 318.7342 PRESSURE: 460300 0 0 0 0 0 0 0 0 0 GPRESSURE: 460300 0 0 0 0 0 0 0 0 0 PRESSAVG: 460300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460300 0 0 0 0 0 0 0 0 0 ENERGY: 460300 241.1130 699.6707 296.7888 40.5197 -22964.0212 1653.1122 3.8495 0.0000 4499.4909 -15529.4762 324.3210 -15511.6905 -15511.2435 319.1256 PRESSURE: 460350 0 0 0 0 0 0 0 0 0 GPRESSURE: 460350 0 0 0 0 0 0 0 0 0 PRESSAVG: 460350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460350 0 0 0 0 0 0 0 0 0 ENERGY: 460350 237.5126 687.0768 305.3980 41.4405 -22818.0455 1620.0542 5.1444 0.0000 4392.9364 -15528.4827 316.6406 -15510.5935 -15510.8687 318.4080 PRESSURE: 460400 0 0 0 0 0 0 0 0 0 GPRESSURE: 460400 0 0 0 0 0 0 0 0 0 PRESSAVG: 460400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460400 0 0 0 0 0 0 0 0 0 ENERGY: 460400 249.7686 698.6306 286.9259 39.6808 -22839.8285 1669.2109 1.3264 0.0000 4365.8130 -15528.4722 314.6855 -15510.5590 -15511.2988 318.1061 PRESSURE: 460450 0 0 0 0 0 0 0 0 0 GPRESSURE: 460450 0 0 0 0 0 0 0 0 0 PRESSAVG: 460450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460450 0 0 0 0 0 0 0 0 0 ENERGY: 460450 218.1499 671.2527 301.7862 46.9132 -22824.0980 1646.6985 6.5201 0.0000 4403.2960 -15529.4814 317.3873 -15511.9287 -15511.1247 317.6821 PRESSURE: 460500 0 0 0 0 0 0 0 0 0 GPRESSURE: 460500 0 0 0 0 0 0 0 0 0 PRESSAVG: 460500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460500 0 0 0 0 0 0 0 0 0 TIMING: 460500 CPU: 65415.8, 0.142506/step Wall: 65487, 0.143152/step, 1.5707 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 460500 225.5695 678.3886 326.3347 39.8397 -22703.8942 1583.6628 2.6186 0.0000 4318.6562 -15528.8242 311.2865 -15511.1410 -15511.2177 315.9569 PRESSURE: 460550 0 0 0 0 0 0 0 0 0 GPRESSURE: 460550 0 0 0 0 0 0 0 0 0 PRESSAVG: 460550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460550 0 0 0 0 0 0 0 0 0 ENERGY: 460550 217.3099 690.6277 303.3511 48.4357 -22773.0297 1598.6772 4.0677 0.0000 4381.1237 -15529.4367 315.7891 -15511.8476 -15511.1288 313.3176 PRESSURE: 460600 0 0 0 0 0 0 0 0 0 GPRESSURE: 460600 0 0 0 0 0 0 0 0 0 PRESSAVG: 460600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460600 0 0 0 0 0 0 0 0 0 ENERGY: 460600 218.8581 698.1585 307.9966 40.5631 -22593.0144 1494.9977 1.8539 0.0000 4302.7442 -15527.8424 310.1396 -15509.8532 -15510.7084 313.6970 PRESSURE: 460650 0 0 0 0 0 0 0 0 0 GPRESSURE: 460650 0 0 0 0 0 0 0 0 0 PRESSAVG: 460650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460650 0 0 0 0 0 0 0 0 0 ENERGY: 460650 234.9950 677.8674 295.6321 37.8628 -22761.5102 1602.4015 3.1375 0.0000 4380.0849 -15529.5290 315.7142 -15511.6803 -15511.8432 312.5348 PRESSURE: 460700 0 0 0 0 0 0 0 0 0 GPRESSURE: 460700 0 0 0 0 0 0 0 0 0 PRESSAVG: 460700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460700 0 0 0 0 0 0 0 0 0 ENERGY: 460700 239.1668 722.7632 292.2591 40.4723 -22685.6104 1499.3429 8.2883 0.0000 4354.6530 -15528.6647 313.8811 -15510.5927 -15511.3640 315.7556 PRESSURE: 460750 0 0 0 0 0 0 0 0 0 GPRESSURE: 460750 0 0 0 0 0 0 0 0 0 PRESSAVG: 460750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460750 0 0 0 0 0 0 0 0 0 ENERGY: 460750 225.2837 681.7153 312.5111 45.2280 -22746.5427 1586.6512 2.7951 0.0000 4362.9632 -15529.3950 314.4801 -15511.7600 -15511.5288 313.8306 PRESSURE: 460800 0 0 0 0 0 0 0 0 0 GPRESSURE: 460800 0 0 0 0 0 0 0 0 0 PRESSAVG: 460800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460800 0 0 0 0 0 0 0 0 0 ENERGY: 460800 235.8188 696.3216 300.7084 39.4856 -22716.1166 1596.8627 6.9806 0.0000 4311.8975 -15528.0413 310.7993 -15509.7547 -15511.4331 313.5178 PRESSURE: 460850 0 0 0 0 0 0 0 0 0 GPRESSURE: 460850 0 0 0 0 0 0 0 0 0 PRESSAVG: 460850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460850 0 0 0 0 0 0 0 0 0 ENERGY: 460850 221.2986 700.4829 304.8329 41.5488 -22826.4370 1605.5851 5.3948 0.0000 4418.5346 -15528.7592 318.4857 -15510.6387 -15511.2668 316.1891 PRESSURE: 460900 0 0 0 0 0 0 0 0 0 GPRESSURE: 460900 0 0 0 0 0 0 0 0 0 PRESSAVG: 460900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460900 0 0 0 0 0 0 0 0 0 ENERGY: 460900 208.8762 702.1766 310.8261 40.9600 -22779.4715 1650.0376 4.7013 0.0000 4333.3605 -15528.5331 312.3464 -15510.5309 -15510.8272 315.8757 PRESSURE: 460950 0 0 0 0 0 0 0 0 0 GPRESSURE: 460950 0 0 0 0 0 0 0 0 0 PRESSAVG: 460950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460950 0 0 0 0 0 0 0 0 0 ENERGY: 460950 226.3587 704.4629 290.7683 52.7789 -22830.5964 1595.4611 4.7186 0.0000 4426.9103 -15529.1376 319.0894 -15511.1605 -15511.7525 315.8624 PRESSURE: 461000 0 0 0 0 0 0 0 0 0 GPRESSURE: 461000 0 0 0 0 0 0 0 0 0 PRESSAVG: 461000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461000 0 0 0 0 0 0 0 0 0 TIMING: 461000 CPU: 65486.9, 0.142218/step Wall: 65558.1, 0.142203/step, 1.54053 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 461000 228.2707 700.6907 285.3778 43.0553 -22878.5666 1674.1910 4.4076 0.0000 4411.9977 -15530.5759 318.0145 -15513.0863 -15511.5232 318.1031 PRESSURE: 461050 0 0 0 0 0 0 0 0 0 GPRESSURE: 461050 0 0 0 0 0 0 0 0 0 PRESSAVG: 461050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461050 0 0 0 0 0 0 0 0 0 ENERGY: 461050 225.4103 697.0917 280.2361 43.6961 -22869.3225 1649.6774 5.4725 0.0000 4438.0164 -15529.7220 319.8899 -15511.7304 -15511.3117 317.2483 PRESSURE: 461100 0 0 0 0 0 0 0 0 0 GPRESSURE: 461100 0 0 0 0 0 0 0 0 0 PRESSAVG: 461100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461100 0 0 0 0 0 0 0 0 0 ENERGY: 461100 224.0890 685.6576 289.6976 50.0895 -22809.5807 1624.1459 2.8210 0.0000 4403.0915 -15529.9885 317.3725 -15512.1014 -15511.7770 318.4746 PRESSURE: 461150 0 0 0 0 0 0 0 0 0 GPRESSURE: 461150 0 0 0 0 0 0 0 0 0 PRESSAVG: 461150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461150 0 0 0 0 0 0 0 0 0 ENERGY: 461150 219.0431 686.7029 300.2079 39.6698 -22645.7451 1516.6780 3.4486 0.0000 4351.4896 -15528.5052 313.6531 -15510.3941 -15511.4184 313.5848 PRESSURE: 461200 0 0 0 0 0 0 0 0 0 GPRESSURE: 461200 0 0 0 0 0 0 0 0 0 PRESSAVG: 461200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461200 0 0 0 0 0 0 0 0 0 ENERGY: 461200 224.5929 701.4665 299.6796 35.5577 -22650.2167 1481.2988 2.8254 0.0000 4375.0793 -15529.7166 315.3534 -15511.9433 -15511.3816 313.6750 PRESSURE: 461250 0 0 0 0 0 0 0 0 0 GPRESSURE: 461250 0 0 0 0 0 0 0 0 0 PRESSAVG: 461250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461250 0 0 0 0 0 0 0 0 0 ENERGY: 461250 252.3954 691.9421 305.8235 42.5837 -22776.5269 1577.4092 6.4187 0.0000 4371.3520 -15528.6023 315.0848 -15510.2604 -15511.7533 313.5315 PRESSURE: 461300 0 0 0 0 0 0 0 0 0 GPRESSURE: 461300 0 0 0 0 0 0 0 0 0 PRESSAVG: 461300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461300 0 0 0 0 0 0 0 0 0 ENERGY: 461300 252.4080 688.2853 304.1307 39.6787 -22692.0064 1554.6174 3.9345 0.0000 4320.2871 -15528.6646 311.4040 -15510.1134 -15511.2563 313.3270 PRESSURE: 461350 0 0 0 0 0 0 0 0 0 GPRESSURE: 461350 0 0 0 0 0 0 0 0 0 PRESSAVG: 461350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461350 0 0 0 0 0 0 0 0 0 ENERGY: 461350 233.6297 744.0966 286.3814 43.5528 -22856.0352 1659.1087 8.5245 0.0000 4352.0347 -15528.7068 313.6924 -15510.2537 -15511.6043 314.3232 PRESSURE: 461400 0 0 0 0 0 0 0 0 0 GPRESSURE: 461400 0 0 0 0 0 0 0 0 0 PRESSAVG: 461400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461400 0 0 0 0 0 0 0 0 0 ENERGY: 461400 239.9904 705.4466 283.6965 45.8424 -22795.0665 1598.9114 3.7570 0.0000 4388.3189 -15529.1034 316.3077 -15510.8412 -15511.2000 316.8508 PRESSURE: 461450 0 0 0 0 0 0 0 0 0 GPRESSURE: 461450 0 0 0 0 0 0 0 0 0 PRESSAVG: 461450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461450 0 0 0 0 0 0 0 0 0 ENERGY: 461450 219.4951 691.7108 292.6204 37.1116 -22863.4289 1682.5375 5.7689 0.0000 4403.9118 -15530.2729 317.4317 -15512.1166 -15511.3771 317.2358 PRESSURE: 461500 0 0 0 0 0 0 0 0 0 GPRESSURE: 461500 0 0 0 0 0 0 0 0 0 PRESSAVG: 461500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461500 0 0 0 0 0 0 0 0 0 TIMING: 461500 CPU: 65557.7, 0.141668/step Wall: 65628.9, 0.141649/step, 1.51486 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 461500 240.1827 704.0391 304.0313 44.8961 -22827.0991 1628.1587 1.7654 0.0000 4374.0853 -15529.9406 315.2818 -15511.7098 -15511.4345 316.4015 PRESSURE: 461550 0 0 0 0 0 0 0 0 0 GPRESSURE: 461550 0 0 0 0 0 0 0 0 0 PRESSAVG: 461550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461550 0 0 0 0 0 0 0 0 0 ENERGY: 461550 235.9461 715.9150 299.4068 49.9487 -22809.0271 1626.0370 2.1131 0.0000 4350.8329 -15528.8275 313.6058 -15510.5295 -15510.5975 315.7681 PRESSURE: 461600 0 0 0 0 0 0 0 0 0 GPRESSURE: 461600 0 0 0 0 0 0 0 0 0 PRESSAVG: 461600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461600 0 0 0 0 0 0 0 0 0 ENERGY: 461600 226.9188 695.9314 300.9143 39.8076 -22862.6553 1652.2668 2.8585 0.0000 4414.4244 -15529.5335 318.1894 -15511.1756 -15511.2560 315.7841 PRESSURE: 461650 0 0 0 0 0 0 0 0 0 GPRESSURE: 461650 0 0 0 0 0 0 0 0 0 PRESSAVG: 461650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461650 0 0 0 0 0 0 0 0 0 ENERGY: 461650 219.3277 674.2685 289.9847 35.4052 -22695.8860 1568.4248 6.1111 0.0000 4372.3695 -15529.9944 315.1581 -15511.9720 -15511.3669 314.5858 PRESSURE: 461700 0 0 0 0 0 0 0 0 0 GPRESSURE: 461700 0 0 0 0 0 0 0 0 0 PRESSAVG: 461700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461700 0 0 0 0 0 0 0 0 0 ENERGY: 461700 242.9540 710.7985 293.1635 38.5944 -22945.1888 1723.1422 4.8189 0.0000 4402.8685 -15528.8489 317.3565 -15510.4199 -15511.3860 313.8072 PRESSURE: 461750 0 0 0 0 0 0 0 0 0 GPRESSURE: 461750 0 0 0 0 0 0 0 0 0 PRESSAVG: 461750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461750 0 0 0 0 0 0 0 0 0 ENERGY: 461750 224.7873 675.6352 290.7547 40.5075 -22802.8442 1644.9682 6.2545 0.0000 4390.1464 -15529.7903 316.4395 -15511.8626 -15511.2665 316.2720 PRESSURE: 461800 0 0 0 0 0 0 0 0 0 GPRESSURE: 461800 0 0 0 0 0 0 0 0 0 PRESSAVG: 461800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461800 0 0 0 0 0 0 0 0 0 ENERGY: 461800 249.4157 677.8750 289.9139 37.8785 -22799.8333 1574.7501 3.8060 0.0000 4435.7583 -15530.4358 319.7272 -15512.6469 -15511.3385 316.5244 PRESSURE: 461850 0 0 0 0 0 0 0 0 0 GPRESSURE: 461850 0 0 0 0 0 0 0 0 0 PRESSAVG: 461850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461850 0 0 0 0 0 0 0 0 0 ENERGY: 461850 244.1538 694.1427 291.8008 36.8322 -22899.0196 1709.1995 5.0993 0.0000 4389.2700 -15528.5213 316.3763 -15510.1155 -15511.0975 316.5936 PRESSURE: 461900 0 0 0 0 0 0 0 0 0 GPRESSURE: 461900 0 0 0 0 0 0 0 0 0 PRESSAVG: 461900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461900 0 0 0 0 0 0 0 0 0 ENERGY: 461900 227.9826 711.5107 295.7798 33.0570 -22718.6187 1515.6919 3.7274 0.0000 4401.2640 -15529.6052 317.2408 -15511.8031 -15511.2379 317.2174 PRESSURE: 461950 0 0 0 0 0 0 0 0 0 GPRESSURE: 461950 0 0 0 0 0 0 0 0 0 PRESSAVG: 461950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461950 0 0 0 0 0 0 0 0 0 ENERGY: 461950 234.5596 702.0271 292.6385 38.2683 -22819.3817 1621.4625 4.1740 0.0000 4396.2614 -15529.9902 316.8802 -15512.0768 -15511.2005 315.4944 PRESSURE: 462000 0 0 0 0 0 0 0 0 0 GPRESSURE: 462000 0 0 0 0 0 0 0 0 0 PRESSAVG: 462000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462000 0 0 0 0 0 0 0 0 0 TIMING: 462000 CPU: 65629, 0.142472/step Wall: 65700.2, 0.142452/step, 1.50366 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 462000 233.0115 688.8138 301.3632 41.5901 -22669.3004 1530.2950 4.5750 0.0000 4341.1991 -15528.4526 312.9114 -15510.2734 -15510.8442 314.7735 PRESSURE: 462050 0 0 0 0 0 0 0 0 0 GPRESSURE: 462050 0 0 0 0 0 0 0 0 0 PRESSAVG: 462050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462050 0 0 0 0 0 0 0 0 0 ENERGY: 462050 222.7268 659.3608 295.1586 42.6255 -22645.5788 1482.5322 4.9138 0.0000 4407.1974 -15531.0637 317.6685 -15513.5214 -15511.3503 315.6597 PRESSURE: 462100 0 0 0 0 0 0 0 0 0 GPRESSURE: 462100 0 0 0 0 0 0 0 0 0 PRESSAVG: 462100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462100 0 0 0 0 0 0 0 0 0 ENERGY: 462100 214.9705 705.9186 302.1610 39.9031 -22887.6372 1632.8209 3.1857 0.0000 4458.6554 -15530.0220 321.3776 -15511.8863 -15511.3402 317.6803 PRESSURE: 462150 0 0 0 0 0 0 0 0 0 GPRESSURE: 462150 0 0 0 0 0 0 0 0 0 PRESSAVG: 462150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462150 0 0 0 0 0 0 0 0 0 ENERGY: 462150 225.7991 719.7734 298.7002 36.8435 -22832.4270 1685.0317 2.7341 0.0000 4334.7929 -15528.7522 312.4496 -15510.5314 -15510.5173 317.4529 PRESSURE: 462200 0 0 0 0 0 0 0 0 0 GPRESSURE: 462200 0 0 0 0 0 0 0 0 0 PRESSAVG: 462200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462200 0 0 0 0 0 0 0 0 0 ENERGY: 462200 227.4509 699.1218 291.7002 43.8268 -22830.4497 1645.8173 5.5274 0.0000 4387.4424 -15529.5629 316.2446 -15511.4661 -15511.4258 317.6932 PRESSURE: 462250 0 0 0 0 0 0 0 0 0 GPRESSURE: 462250 0 0 0 0 0 0 0 0 0 PRESSAVG: 462250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462250 0 0 0 0 0 0 0 0 0 ENERGY: 462250 228.9250 692.1195 285.5893 44.6607 -22791.9169 1600.4837 5.3107 0.0000 4406.1056 -15528.7224 317.5898 -15510.7205 -15510.6792 316.5538 PRESSURE: 462300 0 0 0 0 0 0 0 0 0 GPRESSURE: 462300 0 0 0 0 0 0 0 0 0 PRESSAVG: 462300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462300 0 0 0 0 0 0 0 0 0 ENERGY: 462300 223.6647 699.3290 307.4320 40.1194 -22910.5983 1711.8754 0.9544 0.0000 4398.4159 -15528.8074 317.0355 -15510.4300 -15511.3804 316.6607 PRESSURE: 462350 0 0 0 0 0 0 0 0 0 GPRESSURE: 462350 0 0 0 0 0 0 0 0 0 PRESSAVG: 462350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462350 0 0 0 0 0 0 0 0 0 ENERGY: 462350 242.9131 711.2180 298.9998 37.5080 -22835.7734 1627.0171 5.9746 0.0000 4383.8694 -15528.2733 315.9870 -15509.8055 -15511.0992 318.1405 PRESSURE: 462400 0 0 0 0 0 0 0 0 0 GPRESSURE: 462400 0 0 0 0 0 0 0 0 0 PRESSAVG: 462400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462400 0 0 0 0 0 0 0 0 0 ENERGY: 462400 228.0444 649.0545 321.9898 44.0797 -22899.8234 1704.3846 3.7213 0.0000 4418.1659 -15530.3832 318.4591 -15512.4590 -15511.4962 315.3954 PRESSURE: 462450 0 0 0 0 0 0 0 0 0 GPRESSURE: 462450 0 0 0 0 0 0 0 0 0 PRESSAVG: 462450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462450 0 0 0 0 0 0 0 0 0 ENERGY: 462450 215.6290 657.0156 289.2351 45.0032 -22729.7169 1652.1462 6.7652 0.0000 4334.5090 -15529.4137 312.4292 -15511.5404 -15511.1569 315.0332 PRESSURE: 462500 0 0 0 0 0 0 0 0 0 GPRESSURE: 462500 0 0 0 0 0 0 0 0 0 PRESSAVG: 462500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462500 0 0 0 0 0 0 0 0 0 TIMING: 462500 CPU: 65699.9, 0.141794/step Wall: 65771.4, 0.142456/step, 1.48391 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 462500 224.9868 740.9972 304.4531 36.4082 -22965.0559 1775.1841 6.9125 0.0000 4347.2812 -15528.8328 313.3498 -15510.5628 -15510.9233 314.8636 PRESSURE: 462550 0 0 0 0 0 0 0 0 0 GPRESSURE: 462550 0 0 0 0 0 0 0 0 0 PRESSAVG: 462550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462550 0 0 0 0 0 0 0 0 0 ENERGY: 462550 241.9881 682.9982 295.5198 34.4904 -22671.2531 1564.5239 4.4503 0.0000 4318.3922 -15528.8902 311.2675 -15510.8783 -15510.7318 313.6332 PRESSURE: 462600 0 0 0 0 0 0 0 0 0 GPRESSURE: 462600 0 0 0 0 0 0 0 0 0 PRESSAVG: 462600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462600 0 0 0 0 0 0 0 0 0 ENERGY: 462600 226.4911 704.2160 297.0098 41.6101 -22745.8709 1565.8431 5.2716 0.0000 4374.0697 -15531.3595 315.2807 -15513.8829 -15511.7918 313.5780 PRESSURE: 462650 0 0 0 0 0 0 0 0 0 GPRESSURE: 462650 0 0 0 0 0 0 0 0 0 PRESSAVG: 462650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462650 0 0 0 0 0 0 0 0 0 ENERGY: 462650 243.6593 693.5594 304.6608 43.1487 -22785.6380 1569.8403 7.6910 0.0000 4393.7841 -15529.2944 316.7017 -15511.2868 -15511.3928 314.1016 PRESSURE: 462700 0 0 0 0 0 0 0 0 0 GPRESSURE: 462700 0 0 0 0 0 0 0 0 0 PRESSAVG: 462700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462700 0 0 0 0 0 0 0 0 0 ENERGY: 462700 212.6251 695.4079 300.4288 42.8038 -22804.1492 1629.6437 6.5813 0.0000 4387.3508 -15529.3078 316.2380 -15511.2603 -15511.1582 313.0571 PRESSURE: 462750 0 0 0 0 0 0 0 0 0 GPRESSURE: 462750 0 0 0 0 0 0 0 0 0 PRESSAVG: 462750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462750 0 0 0 0 0 0 0 0 0 ENERGY: 462750 221.9883 728.4595 289.2823 41.8872 -22904.0306 1676.1613 2.9435 0.0000 4414.0902 -15529.2183 318.1653 -15510.9815 -15511.0905 315.8870 PRESSURE: 462800 0 0 0 0 0 0 0 0 0 GPRESSURE: 462800 0 0 0 0 0 0 0 0 0 PRESSAVG: 462800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462800 0 0 0 0 0 0 0 0 0 ENERGY: 462800 247.1169 676.4437 308.1078 41.1594 -22759.3990 1628.9039 4.0317 0.0000 4324.2219 -15529.4138 311.6877 -15511.1137 -15511.1943 316.3172 PRESSURE: 462850 0 0 0 0 0 0 0 0 0 GPRESSURE: 462850 0 0 0 0 0 0 0 0 0 PRESSAVG: 462850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462850 0 0 0 0 0 0 0 0 0 ENERGY: 462850 229.2112 709.4333 284.9635 42.7066 -22784.5785 1589.6326 6.5333 0.0000 4392.4525 -15529.6455 316.6057 -15511.4712 -15511.1851 314.0820 PRESSURE: 462900 0 0 0 0 0 0 0 0 0 GPRESSURE: 462900 0 0 0 0 0 0 0 0 0 PRESSAVG: 462900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462900 0 0 0 0 0 0 0 0 0 ENERGY: 462900 219.1625 704.7552 299.3193 40.3621 -22926.0504 1786.0907 3.4564 0.0000 4342.4419 -15530.4623 313.0010 -15512.1933 -15511.2674 315.2959 PRESSURE: 462950 0 0 0 0 0 0 0 0 0 GPRESSURE: 462950 0 0 0 0 0 0 0 0 0 PRESSAVG: 462950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462950 0 0 0 0 0 0 0 0 0 ENERGY: 462950 231.4512 706.9778 295.7929 40.2079 -22833.0480 1629.1419 4.4687 0.0000 4395.4691 -15529.5386 316.8231 -15510.8279 -15511.3671 317.6423 PRESSURE: 463000 0 0 0 0 0 0 0 0 0 GPRESSURE: 463000 0 0 0 0 0 0 0 0 0 PRESSAVG: 463000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463000 0 0 0 0 0 0 0 0 0 TIMING: 463000 CPU: 65770.3, 0.140927/step Wall: 65841.8, 0.140906/step, 1.4482 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 463000 230.8448 705.5839 299.7749 45.3165 -22870.6873 1647.3694 9.2978 0.0000 4403.5265 -15528.9734 317.4039 -15510.2880 -15510.8374 316.4363 PRESSURE: 463050 0 0 0 0 0 0 0 0 0 GPRESSURE: 463050 0 0 0 0 0 0 0 0 0 PRESSAVG: 463050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463050 0 0 0 0 0 0 0 0 0 ENERGY: 463050 226.3586 725.4526 296.6695 35.9113 -22582.1484 1431.5322 7.7402 0.0000 4330.6974 -15527.7866 312.1544 -15508.9085 -15510.8472 314.6073 PRESSURE: 463100 0 0 0 0 0 0 0 0 0 GPRESSURE: 463100 0 0 0 0 0 0 0 0 0 PRESSAVG: 463100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463100 0 0 0 0 0 0 0 0 0 ENERGY: 463100 234.2535 721.4595 275.5183 40.5295 -22880.0410 1710.7827 7.2531 0.0000 4360.1134 -15530.1309 314.2747 -15511.7411 -15511.3316 316.2642 PRESSURE: 463150 0 0 0 0 0 0 0 0 0 GPRESSURE: 463150 0 0 0 0 0 0 0 0 0 PRESSAVG: 463150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463150 0 0 0 0 0 0 0 0 0 ENERGY: 463150 234.4859 714.2399 300.1555 46.2914 -22813.0241 1614.6537 8.2183 0.0000 4365.0436 -15529.9358 314.6301 -15511.7322 -15510.8368 316.4548 PRESSURE: 463200 0 0 0 0 0 0 0 0 0 GPRESSURE: 463200 0 0 0 0 0 0 0 0 0 PRESSAVG: 463200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463200 0 0 0 0 0 0 0 0 0 ENERGY: 463200 220.1258 696.5083 278.2685 39.7227 -22734.8256 1579.4850 7.2972 0.0000 4383.0289 -15530.3891 315.9264 -15512.0914 -15511.3420 314.0386 PRESSURE: 463250 0 0 0 0 0 0 0 0 0 GPRESSURE: 463250 0 0 0 0 0 0 0 0 0 PRESSAVG: 463250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463250 0 0 0 0 0 0 0 0 0 ENERGY: 463250 217.3729 716.7436 285.9935 38.1745 -22762.2686 1569.0025 3.5410 0.0000 4401.0450 -15530.3955 317.2250 -15511.9410 -15511.1126 314.9959 PRESSURE: 463300 0 0 0 0 0 0 0 0 0 GPRESSURE: 463300 0 0 0 0 0 0 0 0 0 PRESSAVG: 463300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463300 0 0 0 0 0 0 0 0 0 ENERGY: 463300 236.2003 728.6424 285.7743 38.1342 -22853.6967 1701.9948 5.4530 0.0000 4329.7936 -15527.7040 312.0893 -15508.6966 -15510.7236 315.3044 PRESSURE: 463350 0 0 0 0 0 0 0 0 0 GPRESSURE: 463350 0 0 0 0 0 0 0 0 0 PRESSAVG: 463350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463350 0 0 0 0 0 0 0 0 0 ENERGY: 463350 233.4382 729.3434 303.7869 42.8532 -22803.3089 1645.2135 4.3071 0.0000 4316.5994 -15527.7671 311.1382 -15508.7062 -15511.1175 314.6963 PRESSURE: 463400 0 0 0 0 0 0 0 0 0 GPRESSURE: 463400 0 0 0 0 0 0 0 0 0 PRESSAVG: 463400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463400 0 0 0 0 0 0 0 0 0 ENERGY: 463400 237.9862 705.4578 281.6242 43.5218 -22849.9272 1640.4453 1.9200 0.0000 4408.2563 -15530.7156 317.7448 -15512.6507 -15511.0387 314.8875 PRESSURE: 463450 0 0 0 0 0 0 0 0 0 GPRESSURE: 463450 0 0 0 0 0 0 0 0 0 PRESSAVG: 463450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463450 0 0 0 0 0 0 0 0 0 ENERGY: 463450 246.3823 711.7068 295.3061 41.6350 -22843.3067 1630.5809 4.6095 0.0000 4383.6708 -15529.4152 315.9727 -15510.9823 -15510.8324 316.5851 PRESSURE: 463500 0 0 0 0 0 0 0 0 0 GPRESSURE: 463500 0 0 0 0 0 0 0 0 0 PRESSAVG: 463500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463500 0 0 0 0 0 0 0 0 0 TIMING: 463500 CPU: 65841.2, 0.141786/step Wall: 65912.7, 0.141772/step, 1.43741 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 463500 223.1214 739.6236 276.1503 32.0700 -22776.6723 1615.2190 5.4509 0.0000 4356.1544 -15528.8827 313.9893 -15510.3402 -15510.9420 314.5199 PRESSURE: 463550 0 0 0 0 0 0 0 0 0 GPRESSURE: 463550 0 0 0 0 0 0 0 0 0 PRESSAVG: 463550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463550 0 0 0 0 0 0 0 0 0 ENERGY: 463550 260.6418 731.8544 291.7452 33.3177 -22711.6825 1564.0892 4.0067 0.0000 4297.2212 -15528.8064 309.7415 -15510.2945 -15510.9303 314.4619 PRESSURE: 463600 0 0 0 0 0 0 0 0 0 GPRESSURE: 463600 0 0 0 0 0 0 0 0 0 PRESSAVG: 463600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463600 0 0 0 0 0 0 0 0 0 ENERGY: 463600 248.2550 712.5456 291.9738 40.2848 -22770.0588 1553.1862 4.9557 0.0000 4389.5386 -15529.3193 316.3957 -15510.9446 -15510.8516 314.6655 PRESSURE: 463650 0 0 0 0 0 0 0 0 0 GPRESSURE: 463650 0 0 0 0 0 0 0 0 0 PRESSAVG: 463650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463650 0 0 0 0 0 0 0 0 0 ENERGY: 463650 224.5264 711.1098 298.6490 50.9417 -22846.6157 1645.9313 2.9927 0.0000 4381.8303 -15530.6346 315.8401 -15512.5455 -15511.4490 315.0110 PRESSURE: 463700 0 0 0 0 0 0 0 0 0 GPRESSURE: 463700 0 0 0 0 0 0 0 0 0 PRESSAVG: 463700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463700 0 0 0 0 0 0 0 0 0 ENERGY: 463700 243.8981 739.9267 278.1627 46.0078 -22948.1337 1673.3057 2.3135 0.0000 4433.5023 -15531.0170 319.5645 -15512.8796 -15511.3061 315.2696 PRESSURE: 463750 0 0 0 0 0 0 0 0 0 GPRESSURE: 463750 0 0 0 0 0 0 0 0 0 PRESSAVG: 463750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463750 0 0 0 0 0 0 0 0 0 ENERGY: 463750 219.8432 728.0371 300.0692 36.8756 -22817.7664 1582.1838 4.4895 0.0000 4415.6234 -15530.6446 318.2758 -15512.8871 -15510.5391 315.5850 PRESSURE: 463800 0 0 0 0 0 0 0 0 0 GPRESSURE: 463800 0 0 0 0 0 0 0 0 0 PRESSAVG: 463800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463800 0 0 0 0 0 0 0 0 0 ENERGY: 463800 245.2674 717.3594 298.3727 49.2494 -22907.9436 1681.4320 5.0836 0.0000 4382.1699 -15529.0091 315.8645 -15510.4730 -15510.9838 315.7097 PRESSURE: 463850 0 0 0 0 0 0 0 0 0 GPRESSURE: 463850 0 0 0 0 0 0 0 0 0 PRESSAVG: 463850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463850 0 0 0 0 0 0 0 0 0 ENERGY: 463850 236.5340 713.6225 295.3278 45.8021 -22853.6534 1664.7111 3.7369 0.0000 4364.0993 -15529.8196 314.5620 -15511.5228 -15511.1005 316.0749 PRESSURE: 463900 0 0 0 0 0 0 0 0 0 GPRESSURE: 463900 0 0 0 0 0 0 0 0 0 PRESSAVG: 463900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463900 0 0 0 0 0 0 0 0 0 ENERGY: 463900 225.8515 702.6630 291.2636 43.3275 -22867.4945 1646.2438 5.1793 0.0000 4422.5401 -15530.4257 318.7744 -15512.4230 -15510.8916 315.1960 PRESSURE: 463950 0 0 0 0 0 0 0 0 0 GPRESSURE: 463950 0 0 0 0 0 0 0 0 0 PRESSAVG: 463950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463950 0 0 0 0 0 0 0 0 0 ENERGY: 463950 241.4891 724.7625 282.4917 35.7881 -22628.9579 1456.2488 5.6413 0.0000 4352.2514 -15530.2849 313.7080 -15512.4518 -15510.8005 314.8359 PRESSURE: 464000 0 0 0 0 0 0 0 0 0 GPRESSURE: 464000 0 0 0 0 0 0 0 0 0 PRESSAVG: 464000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464000 0 0 0 0 0 0 0 0 0 TIMING: 464000 CPU: 65912.5, 0.142568/step Wall: 65984, 0.142547/step, 1.42547 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 464000 231.1935 730.5337 308.3450 45.7355 -22628.0786 1495.0913 4.4146 0.0000 4283.7652 -15528.9999 308.7716 -15510.6154 -15511.1923 311.5518 PRESSURE: 464050 0 0 0 0 0 0 0 0 0 GPRESSURE: 464050 0 0 0 0 0 0 0 0 0 PRESSAVG: 464050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464050 0 0 0 0 0 0 0 0 0 ENERGY: 464050 246.7355 727.1676 283.0223 42.1177 -22655.8029 1555.3198 10.3085 0.0000 4262.6854 -15528.4462 307.2521 -15509.7240 -15510.9322 310.7247 PRESSURE: 464100 0 0 0 0 0 0 0 0 0 GPRESSURE: 464100 0 0 0 0 0 0 0 0 0 PRESSAVG: 464100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464100 0 0 0 0 0 0 0 0 0 ENERGY: 464100 246.6053 675.7809 288.4651 46.4186 -22760.9452 1638.5207 11.0975 0.0000 4323.9382 -15530.1190 311.6672 -15511.8853 -15511.1087 315.0984 PRESSURE: 464150 0 0 0 0 0 0 0 0 0 GPRESSURE: 464150 0 0 0 0 0 0 0 0 0 PRESSAVG: 464150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464150 0 0 0 0 0 0 0 0 0 ENERGY: 464150 237.4342 700.9348 284.9312 38.7747 -22711.3915 1529.6773 2.3982 0.0000 4386.6018 -15530.6393 316.1840 -15512.6327 -15511.0824 313.8860 PRESSURE: 464200 0 0 0 0 0 0 0 0 0 GPRESSURE: 464200 0 0 0 0 0 0 0 0 0 PRESSAVG: 464200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464200 0 0 0 0 0 0 0 0 0 ENERGY: 464200 224.5900 714.2975 289.6913 42.9299 -22796.5353 1609.8420 2.9323 0.0000 4381.4014 -15530.8510 315.8091 -15512.9033 -15511.0070 314.2262 PRESSURE: 464250 0 0 0 0 0 0 0 0 0 GPRESSURE: 464250 0 0 0 0 0 0 0 0 0 PRESSAVG: 464250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464250 0 0 0 0 0 0 0 0 0 ENERGY: 464250 247.8271 689.5555 287.4588 37.6511 -22764.2582 1609.4903 10.3391 0.0000 4351.8199 -15530.1163 313.6769 -15511.7601 -15511.1965 314.2858 PRESSURE: 464300 0 0 0 0 0 0 0 0 0 GPRESSURE: 464300 0 0 0 0 0 0 0 0 0 PRESSAVG: 464300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464300 0 0 0 0 0 0 0 0 0 ENERGY: 464300 240.7984 709.5000 299.3962 40.9056 -22861.4571 1654.6630 3.6520 0.0000 4382.1172 -15530.4247 315.8607 -15511.9602 -15511.6324 313.7392 PRESSURE: 464350 0 0 0 0 0 0 0 0 0 GPRESSURE: 464350 0 0 0 0 0 0 0 0 0 PRESSAVG: 464350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464350 0 0 0 0 0 0 0 0 0 ENERGY: 464350 264.0183 718.4454 294.2503 41.2852 -22788.6682 1577.6520 6.0252 0.0000 4358.1464 -15528.8454 314.1329 -15510.1422 -15510.8473 317.3357 PRESSURE: 464400 0 0 0 0 0 0 0 0 0 GPRESSURE: 464400 0 0 0 0 0 0 0 0 0 PRESSAVG: 464400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464400 0 0 0 0 0 0 0 0 0 ENERGY: 464400 241.6738 726.2297 291.6585 38.2926 -22774.9706 1638.7593 7.7006 0.0000 4300.3308 -15530.3252 309.9656 -15512.0637 -15511.2698 313.9348 PRESSURE: 464450 0 0 0 0 0 0 0 0 0 GPRESSURE: 464450 0 0 0 0 0 0 0 0 0 PRESSAVG: 464450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464450 0 0 0 0 0 0 0 0 0 ENERGY: 464450 241.8733 686.1928 298.6822 40.1571 -22748.9032 1655.0978 1.9073 0.0000 4295.7605 -15529.2322 309.6362 -15510.7068 -15510.9012 314.3812 PRESSURE: 464500 0 0 0 0 0 0 0 0 0 GPRESSURE: 464500 0 0 0 0 0 0 0 0 0 PRESSAVG: 464500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464500 0 0 0 0 0 0 0 0 0 TIMING: 464500 CPU: 65983.4, 0.141758/step Wall: 66055.2, 0.142374/step, 1.40397 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 464500 223.5239 713.4437 285.0650 51.4525 -22898.1245 1669.3037 3.6723 0.0000 4422.2953 -15529.3680 318.7567 -15510.9498 -15510.8476 315.5503 PRESSURE: 464550 0 0 0 0 0 0 0 0 0 GPRESSURE: 464550 0 0 0 0 0 0 0 0 0 PRESSAVG: 464550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464550 0 0 0 0 0 0 0 0 0 ENERGY: 464550 240.3755 700.8087 298.3750 43.5149 -22867.4647 1672.8187 4.9302 0.0000 4375.7603 -15530.8813 315.4025 -15513.0549 -15511.0465 317.1586 PRESSURE: 464600 0 0 0 0 0 0 0 0 0 GPRESSURE: 464600 0 0 0 0 0 0 0 0 0 PRESSAVG: 464600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464600 0 0 0 0 0 0 0 0 0 ENERGY: 464600 237.2766 716.1981 287.4707 43.1400 -22860.3778 1655.4895 3.9627 0.0000 4387.8408 -15528.9995 316.2733 -15510.5110 -15511.2580 313.2460 PRESSURE: 464650 0 0 0 0 0 0 0 0 0 GPRESSURE: 464650 0 0 0 0 0 0 0 0 0 PRESSAVG: 464650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464650 0 0 0 0 0 0 0 0 0 ENERGY: 464650 222.4958 705.0969 285.8125 39.9789 -22693.7342 1504.4201 2.3950 0.0000 4403.9535 -15529.5815 317.4347 -15511.3693 -15511.2607 313.3525 PRESSURE: 464700 0 0 0 0 0 0 0 0 0 GPRESSURE: 464700 0 0 0 0 0 0 0 0 0 PRESSAVG: 464700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464700 0 0 0 0 0 0 0 0 0 ENERGY: 464700 250.5815 722.1174 288.5747 46.7825 -22713.3854 1532.6630 2.7508 0.0000 4340.5857 -15529.3297 312.8672 -15510.9154 -15511.5419 312.8484 PRESSURE: 464750 0 0 0 0 0 0 0 0 0 GPRESSURE: 464750 0 0 0 0 0 0 0 0 0 PRESSAVG: 464750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464750 0 0 0 0 0 0 0 0 0 ENERGY: 464750 235.3882 690.3298 296.3723 44.3764 -22859.1379 1682.3253 1.5125 0.0000 4378.0907 -15530.7428 315.5705 -15512.9026 -15511.1080 314.6794 PRESSURE: 464800 0 0 0 0 0 0 0 0 0 GPRESSURE: 464800 0 0 0 0 0 0 0 0 0 PRESSAVG: 464800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464800 0 0 0 0 0 0 0 0 0 ENERGY: 464800 244.0963 722.3138 290.4072 39.3115 -22652.1318 1461.3811 4.5017 0.0000 4361.6116 -15528.5087 314.3827 -15510.2351 -15511.0122 313.4842 PRESSURE: 464850 0 0 0 0 0 0 0 0 0 GPRESSURE: 464850 0 0 0 0 0 0 0 0 0 PRESSAVG: 464850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464850 0 0 0 0 0 0 0 0 0 ENERGY: 464850 240.3506 733.0610 287.7392 39.6552 -22713.4096 1551.0971 3.8338 0.0000 4328.9475 -15528.7252 312.0283 -15510.1211 -15511.6727 311.5979 PRESSURE: 464900 0 0 0 0 0 0 0 0 0 GPRESSURE: 464900 0 0 0 0 0 0 0 0 0 PRESSAVG: 464900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464900 0 0 0 0 0 0 0 0 0 ENERGY: 464900 241.5484 699.3812 286.7459 43.9300 -22540.9452 1432.7006 4.7836 0.0000 4303.1589 -15528.6967 310.1695 -15510.2760 -15510.8134 310.9346 PRESSURE: 464950 0 0 0 0 0 0 0 0 0 GPRESSURE: 464950 0 0 0 0 0 0 0 0 0 PRESSAVG: 464950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464950 0 0 0 0 0 0 0 0 0 ENERGY: 464950 232.1390 731.6408 291.5035 43.1633 -22798.7066 1577.1618 3.5758 0.0000 4390.0057 -15529.5166 316.4293 -15511.0036 -15511.4630 312.4290 PRESSURE: 465000 0 0 0 0 0 0 0 0 0 GPRESSURE: 465000 0 0 0 0 0 0 0 0 0 PRESSAVG: 465000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465000 0 0 0 0 0 0 0 0 0 TIMING: 465000 CPU: 66054.1, 0.141474/step Wall: 66125.9, 0.141454/step, 1.37525 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 465000 234.9316 694.5159 284.1564 38.5746 -22892.8361 1640.3953 6.3547 0.0000 4463.2839 -15530.6237 321.7112 -15512.4785 -15511.1784 316.8291 PRESSURE: 465050 0 0 0 0 0 0 0 0 0 GPRESSURE: 465050 0 0 0 0 0 0 0 0 0 PRESSAVG: 465050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465050 0 0 0 0 0 0 0 0 0 ENERGY: 465050 240.9208 738.3370 293.8422 45.6376 -22922.6080 1718.9626 5.8093 0.0000 4351.3334 -15527.7649 313.6419 -15508.4239 -15510.9488 317.6124 PRESSURE: 465100 0 0 0 0 0 0 0 0 0 GPRESSURE: 465100 0 0 0 0 0 0 0 0 0 PRESSAVG: 465100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465100 0 0 0 0 0 0 0 0 0 ENERGY: 465100 251.7933 692.3595 289.1877 43.1022 -22831.0882 1580.3652 4.4334 0.0000 4439.9064 -15529.9405 320.0261 -15511.2939 -15511.3503 316.9993 PRESSURE: 465150 0 0 0 0 0 0 0 0 0 GPRESSURE: 465150 0 0 0 0 0 0 0 0 0 PRESSAVG: 465150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465150 0 0 0 0 0 0 0 0 0 ENERGY: 465150 233.2905 715.2640 310.6471 42.1328 -22768.4784 1583.0816 4.1609 0.0000 4349.4848 -15530.4167 313.5086 -15511.8929 -15511.3812 314.3642 PRESSURE: 465200 0 0 0 0 0 0 0 0 0 GPRESSURE: 465200 0 0 0 0 0 0 0 0 0 PRESSAVG: 465200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465200 0 0 0 0 0 0 0 0 0 ENERGY: 465200 221.8745 728.7613 292.1659 43.9505 -22779.1635 1627.5290 4.9478 0.0000 4330.1939 -15529.7406 312.1181 -15510.9290 -15511.5699 314.6585 PRESSURE: 465250 0 0 0 0 0 0 0 0 0 GPRESSURE: 465250 0 0 0 0 0 0 0 0 0 PRESSAVG: 465250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465250 0 0 0 0 0 0 0 0 0 ENERGY: 465250 251.8251 732.7522 300.5806 45.7282 -22789.2153 1566.9288 5.3667 0.0000 4358.0433 -15527.9904 314.1255 -15508.7658 -15510.9551 313.6929 PRESSURE: 465300 0 0 0 0 0 0 0 0 0 GPRESSURE: 465300 0 0 0 0 0 0 0 0 0 PRESSAVG: 465300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465300 0 0 0 0 0 0 0 0 0 ENERGY: 465300 237.7262 712.4544 286.8511 46.8892 -22883.9943 1657.1061 2.8101 0.0000 4410.2100 -15529.9472 317.8856 -15511.2432 -15511.5633 315.2036 PRESSURE: 465350 0 0 0 0 0 0 0 0 0 GPRESSURE: 465350 0 0 0 0 0 0 0 0 0 PRESSAVG: 465350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465350 0 0 0 0 0 0 0 0 0 ENERGY: 465350 235.8111 690.4068 284.7826 42.7101 -22920.8037 1737.7214 3.4933 0.0000 4395.4279 -15530.4505 316.8202 -15511.9325 -15511.2809 316.0012 PRESSURE: 465400 0 0 0 0 0 0 0 0 0 GPRESSURE: 465400 0 0 0 0 0 0 0 0 0 PRESSAVG: 465400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465400 0 0 0 0 0 0 0 0 0 ENERGY: 465400 225.9940 735.0956 304.8624 36.7140 -22709.3869 1589.6012 3.9952 0.0000 4285.0019 -15528.1226 308.8607 -15508.9919 -15510.6629 315.5235 PRESSURE: 465450 0 0 0 0 0 0 0 0 0 GPRESSURE: 465450 0 0 0 0 0 0 0 0 0 PRESSAVG: 465450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465450 0 0 0 0 0 0 0 0 0 ENERGY: 465450 236.1488 715.0916 299.9902 52.5702 -22761.0412 1583.4261 3.5100 0.0000 4339.7843 -15530.5201 312.8094 -15512.6331 -15510.9563 312.9407 PRESSURE: 465500 0 0 0 0 0 0 0 0 0 GPRESSURE: 465500 0 0 0 0 0 0 0 0 0 PRESSAVG: 465500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465500 0 0 0 0 0 0 0 0 0 TIMING: 465500 CPU: 66125.1, 0.141954/step Wall: 66196.9, 0.141934/step, 1.3602 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 465500 250.5136 732.9344 283.0726 34.5651 -22793.3082 1589.4573 3.2411 0.0000 4370.3636 -15529.1605 315.0135 -15510.6441 -15511.4080 312.5105 PRESSURE: 465550 0 0 0 0 0 0 0 0 0 GPRESSURE: 465550 0 0 0 0 0 0 0 0 0 PRESSAVG: 465550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465550 0 0 0 0 0 0 0 0 0 ENERGY: 465550 227.6235 734.3575 281.5694 57.7195 -22847.6077 1632.4128 3.9148 0.0000 4380.1138 -15529.8965 315.7163 -15511.6302 -15511.1165 314.3352 PRESSURE: 465600 0 0 0 0 0 0 0 0 0 GPRESSURE: 465600 0 0 0 0 0 0 0 0 0 PRESSAVG: 465600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465600 0 0 0 0 0 0 0 0 0 ENERGY: 465600 256.5237 707.3319 292.9216 49.5817 -22766.3499 1627.9467 2.8268 0.0000 4300.6217 -15528.5959 309.9866 -15509.8760 -15511.0499 315.2554 PRESSURE: 465650 0 0 0 0 0 0 0 0 0 GPRESSURE: 465650 0 0 0 0 0 0 0 0 0 PRESSAVG: 465650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465650 0 0 0 0 0 0 0 0 0 ENERGY: 465650 242.9291 727.9340 293.8099 40.9957 -22924.7270 1680.3231 4.4775 0.0000 4404.8661 -15529.3917 317.5005 -15510.5802 -15511.6388 315.1928 PRESSURE: 465700 0 0 0 0 0 0 0 0 0 GPRESSURE: 465700 0 0 0 0 0 0 0 0 0 PRESSAVG: 465700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465700 0 0 0 0 0 0 0 0 0 ENERGY: 465700 245.9075 710.9838 281.9939 50.6558 -22698.6484 1463.5184 2.4849 0.0000 4412.8787 -15530.2254 318.0780 -15511.9117 -15511.0623 317.8850 PRESSURE: 465750 0 0 0 0 0 0 0 0 0 GPRESSURE: 465750 0 0 0 0 0 0 0 0 0 PRESSAVG: 465750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465750 0 0 0 0 0 0 0 0 0 ENERGY: 465750 248.1286 722.7009 281.7191 49.8060 -22813.9491 1569.1515 3.2229 0.0000 4409.3555 -15529.8645 317.8241 -15511.4661 -15511.5559 313.2644 PRESSURE: 465800 0 0 0 0 0 0 0 0 0 GPRESSURE: 465800 0 0 0 0 0 0 0 0 0 PRESSAVG: 465800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465800 0 0 0 0 0 0 0 0 0 ENERGY: 465800 233.5740 719.4330 290.0792 44.7322 -22788.7262 1602.6506 6.2192 0.0000 4361.8832 -15530.1548 314.4023 -15511.6937 -15511.5422 313.9488 PRESSURE: 465850 0 0 0 0 0 0 0 0 0 GPRESSURE: 465850 0 0 0 0 0 0 0 0 0 PRESSAVG: 465850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465850 0 0 0 0 0 0 0 0 0 ENERGY: 465850 245.1427 734.3060 282.2238 43.5297 -22910.4119 1720.7229 7.3495 0.0000 4349.0882 -15528.0491 313.4800 -15509.2152 -15510.9770 315.2155 PRESSURE: 465900 0 0 0 0 0 0 0 0 0 GPRESSURE: 465900 0 0 0 0 0 0 0 0 0 PRESSAVG: 465900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465900 0 0 0 0 0 0 0 0 0 ENERGY: 465900 235.8814 707.3169 293.6087 44.7011 -22824.2715 1626.2806 4.8380 0.0000 4382.6690 -15528.9759 315.9005 -15510.3787 -15511.3313 314.6309 PRESSURE: 465950 0 0 0 0 0 0 0 0 0 GPRESSURE: 465950 0 0 0 0 0 0 0 0 0 PRESSAVG: 465950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465950 0 0 0 0 0 0 0 0 0 ENERGY: 465950 240.6777 696.5660 304.5653 45.4160 -22890.1344 1620.8813 3.9481 0.0000 4447.9671 -15530.1129 320.6072 -15512.0359 -15511.0897 316.1857 PRESSURE: 466000 0 0 0 0 0 0 0 0 0 GPRESSURE: 466000 0 0 0 0 0 0 0 0 0 PRESSAVG: 466000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466000 0 0 0 0 0 0 0 0 0 TIMING: 466000 CPU: 66196, 0.141812/step Wall: 66267.8, 0.141792/step, 1.33914 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 466000 228.1131 731.0149 308.3060 41.9561 -22880.5984 1685.3056 2.7080 0.0000 4355.2991 -15527.8957 313.9277 -15509.2480 -15510.6164 315.6960 PRESSURE: 466050 0 0 0 0 0 0 0 0 0 GPRESSURE: 466050 0 0 0 0 0 0 0 0 0 PRESSAVG: 466050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466050 0 0 0 0 0 0 0 0 0 ENERGY: 466050 220.5040 714.7236 290.3120 40.3213 -22768.6451 1547.7098 12.8617 0.0000 4411.6266 -15530.5861 317.9877 -15512.7111 -15511.1914 314.2184 PRESSURE: 466100 0 0 0 0 0 0 0 0 0 GPRESSURE: 466100 0 0 0 0 0 0 0 0 0 PRESSAVG: 466100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466100 0 0 0 0 0 0 0 0 0 ENERGY: 466100 229.9264 707.3670 266.3656 53.6425 -22726.2831 1638.4165 2.8654 0.0000 4298.3864 -15529.3133 309.8255 -15510.9095 -15511.1213 315.6468 PRESSURE: 466150 0 0 0 0 0 0 0 0 0 GPRESSURE: 466150 0 0 0 0 0 0 0 0 0 PRESSAVG: 466150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466150 0 0 0 0 0 0 0 0 0 ENERGY: 466150 231.7264 718.7135 299.9421 36.0654 -22839.8104 1696.4934 6.2992 0.0000 4321.9947 -15528.5757 311.5271 -15509.8688 -15511.0064 314.9667 PRESSURE: 466200 0 0 0 0 0 0 0 0 0 GPRESSURE: 466200 0 0 0 0 0 0 0 0 0 PRESSAVG: 466200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466200 0 0 0 0 0 0 0 0 0 ENERGY: 466200 242.5220 687.7987 298.1610 52.7012 -22792.3710 1619.6475 3.0142 0.0000 4358.2847 -15530.2418 314.1429 -15511.9770 -15511.1546 316.3491 PRESSURE: 466250 0 0 0 0 0 0 0 0 0 GPRESSURE: 466250 0 0 0 0 0 0 0 0 0 PRESSAVG: 466250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466250 0 0 0 0 0 0 0 0 0 ENERGY: 466250 237.0043 705.1926 296.6697 40.1988 -22769.4662 1620.8232 5.6146 0.0000 4334.6830 -15529.2801 312.4417 -15510.7964 -15511.1328 313.6929 PRESSURE: 466300 0 0 0 0 0 0 0 0 0 GPRESSURE: 466300 0 0 0 0 0 0 0 0 0 PRESSAVG: 466300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466300 0 0 0 0 0 0 0 0 0 ENERGY: 466300 229.7002 687.6825 286.7099 37.2657 -22643.0233 1544.1970 4.4685 0.0000 4324.2867 -15528.7128 311.6923 -15509.8661 -15511.1597 313.8019 PRESSURE: 466350 0 0 0 0 0 0 0 0 0 GPRESSURE: 466350 0 0 0 0 0 0 0 0 0 PRESSAVG: 466350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466350 0 0 0 0 0 0 0 0 0 ENERGY: 466350 230.7250 709.9507 284.5273 45.2167 -22655.6139 1556.4540 2.4658 0.0000 4296.6097 -15529.6647 309.6974 -15511.0291 -15511.3240 311.3866 PRESSURE: 466400 0 0 0 0 0 0 0 0 0 GPRESSURE: 466400 0 0 0 0 0 0 0 0 0 PRESSAVG: 466400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466400 0 0 0 0 0 0 0 0 0 ENERGY: 466400 261.5320 679.8293 295.4925 45.3115 -22648.5868 1504.9470 6.5999 0.0000 4326.4993 -15528.3752 311.8518 -15509.6389 -15510.5657 311.3636 PRESSURE: 466450 0 0 0 0 0 0 0 0 0 GPRESSURE: 466450 0 0 0 0 0 0 0 0 0 PRESSAVG: 466450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466450 0 0 0 0 0 0 0 0 0 ENERGY: 466450 233.6627 704.8142 294.0200 34.3341 -22757.3369 1575.7039 4.1101 0.0000 4380.8926 -15529.7993 315.7725 -15511.3360 -15511.2427 315.1672 PRESSURE: 466500 0 0 0 0 0 0 0 0 0 GPRESSURE: 466500 0 0 0 0 0 0 0 0 0 PRESSAVG: 466500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466500 0 0 0 0 0 0 0 0 0 TIMING: 466500 CPU: 66266.9, 0.14184/step Wall: 66339, 0.142481/step, 1.32587 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 466500 270.8948 724.6450 293.0793 40.5387 -22791.9187 1550.6572 4.4689 0.0000 4377.6417 -15529.9931 315.5381 -15511.4886 -15511.4577 313.0458 PRESSURE: 466550 0 0 0 0 0 0 0 0 0 GPRESSURE: 466550 0 0 0 0 0 0 0 0 0 PRESSAVG: 466550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466550 0 0 0 0 0 0 0 0 0 ENERGY: 466550 241.9999 707.7995 289.9358 41.9206 -22905.3427 1715.2379 2.9912 0.0000 4375.1968 -15530.2610 315.3619 -15511.8674 -15511.4462 314.8662 PRESSURE: 466600 0 0 0 0 0 0 0 0 0 GPRESSURE: 466600 0 0 0 0 0 0 0 0 0 PRESSAVG: 466600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466600 0 0 0 0 0 0 0 0 0 ENERGY: 466600 247.7128 718.1817 291.5584 36.6261 -22771.3057 1610.9609 2.8291 0.0000 4333.7543 -15529.6823 312.3748 -15511.1472 -15511.0200 315.0155 PRESSURE: 466650 0 0 0 0 0 0 0 0 0 GPRESSURE: 466650 0 0 0 0 0 0 0 0 0 PRESSAVG: 466650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466650 0 0 0 0 0 0 0 0 0 ENERGY: 466650 235.9740 705.1139 292.9900 39.9218 -22645.4695 1561.3888 3.2047 0.0000 4277.3770 -15529.4993 308.3111 -15510.9286 -15510.7320 312.1761 PRESSURE: 466700 0 0 0 0 0 0 0 0 0 GPRESSURE: 466700 0 0 0 0 0 0 0 0 0 PRESSAVG: 466700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466700 0 0 0 0 0 0 0 0 0 ENERGY: 466700 246.9571 706.2271 292.0828 39.1299 -22725.3011 1588.8645 2.5638 0.0000 4319.4169 -15530.0591 311.3413 -15511.8766 -15511.1447 312.7807 PRESSURE: 466750 0 0 0 0 0 0 0 0 0 GPRESSURE: 466750 0 0 0 0 0 0 0 0 0 PRESSAVG: 466750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466750 0 0 0 0 0 0 0 0 0 ENERGY: 466750 232.1864 726.9607 294.5960 46.6500 -22708.0201 1524.5799 5.0325 0.0000 4348.0264 -15529.9883 313.4035 -15511.7567 -15511.2808 312.6317 PRESSURE: 466800 0 0 0 0 0 0 0 0 0 GPRESSURE: 466800 0 0 0 0 0 0 0 0 0 PRESSAVG: 466800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466800 0 0 0 0 0 0 0 0 0 ENERGY: 466800 244.1545 714.2414 298.5283 30.9836 -22856.7995 1648.0705 2.4312 0.0000 4389.4376 -15528.9525 316.3884 -15510.3610 -15511.1058 314.9323 PRESSURE: 466850 0 0 0 0 0 0 0 0 0 GPRESSURE: 466850 0 0 0 0 0 0 0 0 0 PRESSAVG: 466850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466850 0 0 0 0 0 0 0 0 0 ENERGY: 466850 210.4271 729.6289 300.1609 52.2484 -22838.0214 1633.9682 3.8920 0.0000 4378.0590 -15529.6370 315.5682 -15511.4388 -15511.2570 314.9219 PRESSURE: 466900 0 0 0 0 0 0 0 0 0 GPRESSURE: 466900 0 0 0 0 0 0 0 0 0 PRESSAVG: 466900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466900 0 0 0 0 0 0 0 0 0 ENERGY: 466900 224.2528 706.3803 289.7427 44.2453 -22745.9938 1546.7722 4.4696 0.0000 4400.4420 -15529.6888 317.1816 -15511.3963 -15511.5930 315.2726 PRESSURE: 466950 0 0 0 0 0 0 0 0 0 GPRESSURE: 466950 0 0 0 0 0 0 0 0 0 PRESSAVG: 466950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466950 0 0 0 0 0 0 0 0 0 ENERGY: 466950 245.7036 722.7247 292.7651 51.0200 -22719.6768 1585.1065 9.2607 0.0000 4284.5327 -15528.5635 308.8269 -15510.2150 -15510.9810 313.1334 PRESSURE: 467000 0 0 0 0 0 0 0 0 0 GPRESSURE: 467000 0 0 0 0 0 0 0 0 0 PRESSAVG: 467000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467000 0 0 0 0 0 0 0 0 0 TIMING: 467000 CPU: 66337.7, 0.141606/step Wall: 66409.8, 0.141599/step, 1.29799 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 467000 229.7171 706.0853 291.9653 45.1000 -22831.4329 1644.3480 7.0195 0.0000 4377.7264 -15529.4714 315.5442 -15511.2815 -15510.8712 312.3422 PRESSURE: 467050 0 0 0 0 0 0 0 0 0 GPRESSURE: 467050 0 0 0 0 0 0 0 0 0 PRESSAVG: 467050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467050 0 0 0 0 0 0 0 0 0 ENERGY: 467050 246.3970 738.8528 276.1878 47.4378 -22925.4882 1728.9352 2.7276 0.0000 4356.4499 -15528.5000 314.0106 -15509.8688 -15511.3743 315.9040 PRESSURE: 467100 0 0 0 0 0 0 0 0 0 GPRESSURE: 467100 0 0 0 0 0 0 0 0 0 PRESSAVG: 467100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467100 0 0 0 0 0 0 0 0 0 ENERGY: 467100 241.4695 719.7144 322.6930 41.5700 -22825.1808 1634.8964 5.8858 0.0000 4331.4444 -15527.5073 312.2083 -15508.7685 -15510.7612 316.4438 PRESSURE: 467150 0 0 0 0 0 0 0 0 0 GPRESSURE: 467150 0 0 0 0 0 0 0 0 0 PRESSAVG: 467150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467150 0 0 0 0 0 0 0 0 0 ENERGY: 467150 237.9828 703.3922 287.4097 50.9234 -22700.8440 1491.8596 2.5955 0.0000 4397.2332 -15529.4475 316.9503 -15511.5967 -15511.0888 317.8870 PRESSURE: 467200 0 0 0 0 0 0 0 0 0 GPRESSURE: 467200 0 0 0 0 0 0 0 0 0 PRESSAVG: 467200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467200 0 0 0 0 0 0 0 0 0 ENERGY: 467200 246.6052 697.5360 300.7497 35.5593 -22805.3720 1651.7224 1.6002 0.0000 4342.3319 -15529.2672 312.9930 -15511.1425 -15511.3320 313.9738 PRESSURE: 467250 0 0 0 0 0 0 0 0 0 GPRESSURE: 467250 0 0 0 0 0 0 0 0 0 PRESSAVG: 467250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467250 0 0 0 0 0 0 0 0 0 ENERGY: 467250 241.9368 692.9790 301.5974 42.7555 -22766.3639 1579.0732 4.4437 0.0000 4374.6818 -15528.8965 315.3248 -15510.3765 -15511.3530 314.0986 PRESSURE: 467300 0 0 0 0 0 0 0 0 0 GPRESSURE: 467300 0 0 0 0 0 0 0 0 0 PRESSAVG: 467300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467300 0 0 0 0 0 0 0 0 0 ENERGY: 467300 230.6218 738.7543 300.6307 39.8066 -22699.3647 1525.2882 9.9312 0.0000 4326.4878 -15527.8442 311.8510 -15509.1892 -15510.6645 314.8266 PRESSURE: 467350 0 0 0 0 0 0 0 0 0 GPRESSURE: 467350 0 0 0 0 0 0 0 0 0 PRESSAVG: 467350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467350 0 0 0 0 0 0 0 0 0 ENERGY: 467350 232.6415 694.2231 313.2643 39.1039 -22791.1465 1667.6340 5.2048 0.0000 4309.6116 -15529.4634 310.6346 -15511.4188 -15511.2486 314.8834 PRESSURE: 467400 0 0 0 0 0 0 0 0 0 GPRESSURE: 467400 0 0 0 0 0 0 0 0 0 PRESSAVG: 467400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467400 0 0 0 0 0 0 0 0 0 ENERGY: 467400 231.9736 705.1775 299.7191 39.5939 -22822.8944 1657.8923 3.6318 0.0000 4353.8070 -15531.0993 313.8201 -15513.3873 -15511.7055 311.6468 PRESSURE: 467450 0 0 0 0 0 0 0 0 0 GPRESSURE: 467450 0 0 0 0 0 0 0 0 0 PRESSAVG: 467450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467450 0 0 0 0 0 0 0 0 0 ENERGY: 467450 243.3617 716.6044 309.7481 44.3669 -22762.8024 1587.5014 2.6408 0.0000 4330.2522 -15528.3269 312.1223 -15509.6352 -15511.2837 314.0616 PRESSURE: 467500 0 0 0 0 0 0 0 0 0 GPRESSURE: 467500 0 0 0 0 0 0 0 0 0 PRESSAVG: 467500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467500 0 0 0 0 0 0 0 0 0 TIMING: 467500 CPU: 66408.7, 0.141896/step Wall: 66480.8, 0.14188/step, 1.28086 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 467500 222.4311 708.9479 296.0296 48.6732 -22697.9346 1600.4780 2.6926 0.0000 4289.1639 -15529.5182 309.1607 -15511.2420 -15511.3109 312.9233 PRESSURE: 467550 0 0 0 0 0 0 0 0 0 GPRESSURE: 467550 0 0 0 0 0 0 0 0 0 PRESSAVG: 467550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467550 0 0 0 0 0 0 0 0 0 ENERGY: 467550 247.6574 697.0451 313.3521 51.1376 -22752.3153 1563.1629 4.9120 0.0000 4346.3927 -15528.6555 313.2857 -15510.1477 -15511.0069 313.2335 PRESSURE: 467600 0 0 0 0 0 0 0 0 0 GPRESSURE: 467600 0 0 0 0 0 0 0 0 0 PRESSAVG: 467600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467600 0 0 0 0 0 0 0 0 0 ENERGY: 467600 231.6649 715.7576 299.2352 41.3472 -22728.6661 1549.5565 3.0590 0.0000 4359.0092 -15529.0365 314.1951 -15510.6521 -15511.1857 317.1417 PRESSURE: 467650 0 0 0 0 0 0 0 0 0 GPRESSURE: 467650 0 0 0 0 0 0 0 0 0 PRESSAVG: 467650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467650 0 0 0 0 0 0 0 0 0 ENERGY: 467650 218.6214 710.8923 295.8979 50.2984 -22854.5379 1662.4624 2.1027 0.0000 4383.3659 -15530.8968 315.9507 -15512.9015 -15511.7417 313.4145 PRESSURE: 467700 0 0 0 0 0 0 0 0 0 GPRESSURE: 467700 0 0 0 0 0 0 0 0 0 PRESSAVG: 467700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467700 0 0 0 0 0 0 0 0 0 ENERGY: 467700 234.1660 736.1348 311.9883 48.1536 -22892.8827 1644.9191 3.0725 0.0000 4385.0141 -15529.4343 316.0695 -15510.6587 -15511.5388 315.7024 PRESSURE: 467750 0 0 0 0 0 0 0 0 0 GPRESSURE: 467750 0 0 0 0 0 0 0 0 0 PRESSAVG: 467750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467750 0 0 0 0 0 0 0 0 0 ENERGY: 467750 250.6840 692.4257 294.8002 44.0936 -22810.1021 1571.9253 4.6473 0.0000 4420.4137 -15531.1124 318.6211 -15512.9235 -15511.2185 314.5671 PRESSURE: 467800 0 0 0 0 0 0 0 0 0 GPRESSURE: 467800 0 0 0 0 0 0 0 0 0 PRESSAVG: 467800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467800 0 0 0 0 0 0 0 0 0 ENERGY: 467800 244.0947 733.9320 296.6241 42.0275 -22945.4375 1651.6647 4.2059 0.0000 4442.8417 -15530.0468 320.2377 -15511.3621 -15511.4819 318.9259 PRESSURE: 467850 0 0 0 0 0 0 0 0 0 GPRESSURE: 467850 0 0 0 0 0 0 0 0 0 PRESSAVG: 467850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467850 0 0 0 0 0 0 0 0 0 ENERGY: 467850 227.9235 739.7807 303.2272 43.5449 -22733.5994 1545.3954 7.6584 0.0000 4337.6353 -15528.4341 312.6545 -15509.7021 -15510.5370 314.5438 PRESSURE: 467900 0 0 0 0 0 0 0 0 0 GPRESSURE: 467900 0 0 0 0 0 0 0 0 0 PRESSAVG: 467900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467900 0 0 0 0 0 0 0 0 0 ENERGY: 467900 228.4252 698.8603 295.3812 44.1141 -22851.7066 1667.8957 6.6128 0.0000 4378.3801 -15532.0373 315.5914 -15514.2669 -15511.7046 313.3587 PRESSURE: 467950 0 0 0 0 0 0 0 0 0 GPRESSURE: 467950 0 0 0 0 0 0 0 0 0 PRESSAVG: 467950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467950 0 0 0 0 0 0 0 0 0 ENERGY: 467950 254.6403 719.6069 296.7259 37.8502 -22773.5417 1603.4440 2.7497 0.0000 4330.1249 -15528.3997 312.1132 -15509.3232 -15511.1970 314.6079 PRESSURE: 468000 0 0 0 0 0 0 0 0 0 GPRESSURE: 468000 0 0 0 0 0 0 0 0 0 PRESSAVG: 468000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468000 0 0 0 0 0 0 0 0 0 TIMING: 468000 CPU: 66479.6, 0.141844/step Wall: 66551.7, 0.141823/step, 1.26065 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 468000 248.3433 718.2404 296.9551 38.4014 -22838.2539 1629.6285 3.4851 0.0000 4373.2062 -15529.9940 315.2184 -15511.5291 -15511.5704 314.6479 PRESSURE: 468050 0 0 0 0 0 0 0 0 0 GPRESSURE: 468050 0 0 0 0 0 0 0 0 0 PRESSAVG: 468050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468050 0 0 0 0 0 0 0 0 0 ENERGY: 468050 229.3613 716.0233 300.9183 44.1620 -22780.9670 1582.9912 3.6981 0.0000 4372.6660 -15531.1470 315.1795 -15513.1289 -15511.3306 313.4359 PRESSURE: 468100 0 0 0 0 0 0 0 0 0 GPRESSURE: 468100 0 0 0 0 0 0 0 0 0 PRESSAVG: 468100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468100 0 0 0 0 0 0 0 0 0 ENERGY: 468100 246.0976 688.3329 286.0388 35.0408 -22850.1682 1634.8971 3.6539 0.0000 4425.6319 -15530.4751 318.9973 -15512.1647 -15511.4164 316.2536 PRESSURE: 468150 0 0 0 0 0 0 0 0 0 GPRESSURE: 468150 0 0 0 0 0 0 0 0 0 PRESSAVG: 468150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468150 0 0 0 0 0 0 0 0 0 ENERGY: 468150 220.3679 729.8001 301.0294 38.5185 -22864.7920 1669.7669 4.8609 0.0000 4370.6772 -15529.7711 315.0361 -15511.2086 -15511.2716 315.2709 PRESSURE: 468200 0 0 0 0 0 0 0 0 0 GPRESSURE: 468200 0 0 0 0 0 0 0 0 0 PRESSAVG: 468200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468200 0 0 0 0 0 0 0 0 0 ENERGY: 468200 237.6001 722.9771 307.5271 45.3244 -22843.0172 1625.6766 2.9215 0.0000 4372.1165 -15528.8740 315.1399 -15509.9717 -15511.1031 314.4921 PRESSURE: 468250 0 0 0 0 0 0 0 0 0 GPRESSURE: 468250 0 0 0 0 0 0 0 0 0 PRESSAVG: 468250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468250 0 0 0 0 0 0 0 0 0 ENERGY: 468250 230.5122 747.0347 307.0869 45.3311 -22746.0569 1559.4134 5.1496 0.0000 4324.3843 -15527.1448 311.6994 -15507.8325 -15510.8753 315.1782 PRESSURE: 468300 0 0 0 0 0 0 0 0 0 GPRESSURE: 468300 0 0 0 0 0 0 0 0 0 PRESSAVG: 468300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468300 0 0 0 0 0 0 0 0 0 ENERGY: 468300 244.0228 698.0110 312.8472 41.9774 -22845.3871 1640.6581 2.8109 0.0000 4374.6603 -15530.3994 315.3232 -15512.0595 -15511.3463 314.7742 PRESSURE: 468350 0 0 0 0 0 0 0 0 0 GPRESSURE: 468350 0 0 0 0 0 0 0 0 0 PRESSAVG: 468350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468350 0 0 0 0 0 0 0 0 0 ENERGY: 468350 232.7379 746.3089 292.7032 40.7011 -22783.9939 1581.0890 5.0917 0.0000 4356.2809 -15529.0812 313.9985 -15510.3682 -15510.9465 317.2092 PRESSURE: 468400 0 0 0 0 0 0 0 0 0 GPRESSURE: 468400 0 0 0 0 0 0 0 0 0 PRESSAVG: 468400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468400 0 0 0 0 0 0 0 0 0 ENERGY: 468400 235.3603 728.7354 313.3208 40.2944 -22885.8874 1660.8826 5.8074 0.0000 4372.1033 -15529.3832 315.1389 -15510.7649 -15511.2294 313.5331 PRESSURE: 468450 0 0 0 0 0 0 0 0 0 GPRESSURE: 468450 0 0 0 0 0 0 0 0 0 PRESSAVG: 468450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468450 0 0 0 0 0 0 0 0 0 ENERGY: 468450 221.3034 736.0775 298.7718 40.3193 -23014.0628 1759.2341 2.0450 0.0000 4426.1631 -15530.1487 319.0355 -15511.7425 -15511.4311 318.9909 PRESSURE: 468500 0 0 0 0 0 0 0 0 0 GPRESSURE: 468500 0 0 0 0 0 0 0 0 0 PRESSAVG: 468500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468500 0 0 0 0 0 0 0 0 0 TIMING: 468500 CPU: 66550.5, 0.141736/step Wall: 66622.9, 0.142377/step, 1.2458 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 468500 237.7290 748.9729 287.8651 39.3819 -22827.8866 1553.2033 3.2465 0.0000 4428.9745 -15528.5134 319.2382 -15509.4211 -15511.6069 317.9449 PRESSURE: 468550 0 0 0 0 0 0 0 0 0 GPRESSURE: 468550 0 0 0 0 0 0 0 0 0 PRESSAVG: 468550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468550 0 0 0 0 0 0 0 0 0 ENERGY: 468550 225.7558 725.8083 297.0093 35.0313 -22797.8920 1564.3830 9.3262 0.0000 4409.9705 -15530.6076 317.8684 -15512.5212 -15511.4258 315.3389 PRESSURE: 468600 0 0 0 0 0 0 0 0 0 GPRESSURE: 468600 0 0 0 0 0 0 0 0 0 PRESSAVG: 468600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468600 0 0 0 0 0 0 0 0 0 ENERGY: 468600 230.4521 729.1763 298.5428 48.9638 -22781.6789 1597.8924 2.7732 0.0000 4344.4295 -15529.4487 313.1442 -15511.0200 -15511.3236 315.0989 PRESSURE: 468650 0 0 0 0 0 0 0 0 0 GPRESSURE: 468650 0 0 0 0 0 0 0 0 0 PRESSAVG: 468650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468650 0 0 0 0 0 0 0 0 0 ENERGY: 468650 233.1174 693.5480 311.9488 41.4001 -22707.5458 1521.2506 4.6401 0.0000 4372.1881 -15529.4527 315.1450 -15511.3369 -15511.2185 314.0490 PRESSURE: 468700 0 0 0 0 0 0 0 0 0 GPRESSURE: 468700 0 0 0 0 0 0 0 0 0 PRESSAVG: 468700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468700 0 0 0 0 0 0 0 0 0 ENERGY: 468700 229.2253 711.2476 316.5931 48.2394 -22908.7610 1665.5736 4.6314 0.0000 4404.1972 -15529.0532 317.4522 -15510.6330 -15511.4718 315.1972 PRESSURE: 468750 0 0 0 0 0 0 0 0 0 GPRESSURE: 468750 0 0 0 0 0 0 0 0 0 PRESSAVG: 468750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468750 0 0 0 0 0 0 0 0 0 ENERGY: 468750 225.2438 693.4331 296.7484 40.3838 -22894.0853 1637.0898 4.3480 0.0000 4465.2662 -15531.5723 321.8541 -15513.8814 -15511.4509 314.4369 PRESSURE: 468800 0 0 0 0 0 0 0 0 0 GPRESSURE: 468800 0 0 0 0 0 0 0 0 0 PRESSAVG: 468800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468800 0 0 0 0 0 0 0 0 0 ENERGY: 468800 248.4732 720.5332 304.4382 39.9459 -22767.9652 1591.7540 4.8237 0.0000 4329.0279 -15528.9692 312.0341 -15510.2377 -15511.2873 314.2121 PRESSURE: 468850 0 0 0 0 0 0 0 0 0 GPRESSURE: 468850 0 0 0 0 0 0 0 0 0 PRESSAVG: 468850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468850 0 0 0 0 0 0 0 0 0 ENERGY: 468850 246.9827 738.1284 311.9302 44.4019 -22831.3320 1621.6410 1.1922 0.0000 4337.9849 -15529.0707 312.6797 -15510.4677 -15511.3076 313.2372 PRESSURE: 468900 0 0 0 0 0 0 0 0 0 GPRESSURE: 468900 0 0 0 0 0 0 0 0 0 PRESSAVG: 468900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468900 0 0 0 0 0 0 0 0 0 ENERGY: 468900 235.9040 724.4046 300.0859 43.1121 -22787.8123 1538.5189 5.5359 0.0000 4410.7336 -15529.5174 317.9234 -15511.1404 -15511.2668 315.7128 PRESSURE: 468950 0 0 0 0 0 0 0 0 0 GPRESSURE: 468950 0 0 0 0 0 0 0 0 0 PRESSAVG: 468950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468950 0 0 0 0 0 0 0 0 0 ENERGY: 468950 244.1612 715.7166 316.8747 47.9767 -22702.2985 1506.8227 2.6310 0.0000 4338.3334 -15529.7821 312.7048 -15511.7491 -15510.9102 315.3097 PRESSURE: 469000 0 0 0 0 0 0 0 0 0 GPRESSURE: 469000 0 0 0 0 0 0 0 0 0 PRESSAVG: 469000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469000 0 0 0 0 0 0 0 0 0 TIMING: 469000 CPU: 66621.1, 0.141245/step Wall: 66693.5, 0.141224/step, 1.2161 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 469000 236.1873 716.0371 307.3025 47.8882 -22809.0353 1598.5278 3.8049 0.0000 4371.0999 -15528.1878 315.0666 -15509.5349 -15511.1099 314.8234 PRESSURE: 469050 0 0 0 0 0 0 0 0 0 GPRESSURE: 469050 0 0 0 0 0 0 0 0 0 PRESSAVG: 469050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469050 0 0 0 0 0 0 0 0 0 ENERGY: 469050 244.1510 692.9186 303.9960 36.1167 -22852.7094 1731.6565 4.9357 0.0000 4309.3378 -15529.5970 310.6148 -15511.3939 -15511.4106 316.3448 PRESSURE: 469100 0 0 0 0 0 0 0 0 0 GPRESSURE: 469100 0 0 0 0 0 0 0 0 0 PRESSAVG: 469100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469100 0 0 0 0 0 0 0 0 0 ENERGY: 469100 243.3453 718.0252 307.7980 37.9600 -22805.4110 1584.9271 5.8605 0.0000 4378.1239 -15529.3710 315.5729 -15510.9756 -15511.5675 314.7839 PRESSURE: 469150 0 0 0 0 0 0 0 0 0 GPRESSURE: 469150 0 0 0 0 0 0 0 0 0 PRESSAVG: 469150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469150 0 0 0 0 0 0 0 0 0 ENERGY: 469150 225.6067 721.1064 304.0894 38.5931 -22759.6959 1570.2201 3.7456 0.0000 4366.3597 -15529.9749 314.7249 -15511.9487 -15511.3911 314.4026 PRESSURE: 469200 0 0 0 0 0 0 0 0 0 GPRESSURE: 469200 0 0 0 0 0 0 0 0 0 PRESSAVG: 469200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469200 0 0 0 0 0 0 0 0 0 ENERGY: 469200 247.5390 678.4599 300.5781 42.6086 -22922.3499 1668.5889 6.7216 0.0000 4446.1559 -15531.6979 320.4766 -15513.8646 -15512.0885 313.1289 PRESSURE: 469250 0 0 0 0 0 0 0 0 0 GPRESSURE: 469250 0 0 0 0 0 0 0 0 0 PRESSAVG: 469250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469250 0 0 0 0 0 0 0 0 0 ENERGY: 469250 219.3487 697.4497 302.0726 44.6189 -22820.8680 1643.4846 5.7113 0.0000 4377.6592 -15530.5229 315.5394 -15512.3613 -15511.6240 313.8589 PRESSURE: 469300 0 0 0 0 0 0 0 0 0 GPRESSURE: 469300 0 0 0 0 0 0 0 0 0 PRESSAVG: 469300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469300 0 0 0 0 0 0 0 0 0 ENERGY: 469300 211.4781 698.5553 307.0147 46.0401 -22842.8015 1668.5548 5.8094 0.0000 4374.6211 -15530.7280 315.3204 -15512.7581 -15511.2666 312.8987 PRESSURE: 469350 0 0 0 0 0 0 0 0 0 GPRESSURE: 469350 0 0 0 0 0 0 0 0 0 PRESSAVG: 469350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469350 0 0 0 0 0 0 0 0 0 ENERGY: 469350 241.6119 739.5748 288.3737 38.4379 -22734.8370 1571.1800 1.2302 0.0000 4325.2257 -15529.2029 311.7600 -15510.7084 -15511.2035 314.6618 PRESSURE: 469400 0 0 0 0 0 0 0 0 0 GPRESSURE: 469400 0 0 0 0 0 0 0 0 0 PRESSAVG: 469400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469400 0 0 0 0 0 0 0 0 0 ENERGY: 469400 235.9960 720.3618 294.7614 35.9007 -22759.4793 1559.6306 2.0772 0.0000 4379.8291 -15530.9225 315.6958 -15512.9323 -15511.3691 312.2808 PRESSURE: 469450 0 0 0 0 0 0 0 0 0 GPRESSURE: 469450 0 0 0 0 0 0 0 0 0 PRESSAVG: 469450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469450 0 0 0 0 0 0 0 0 0 ENERGY: 469450 254.2007 693.5853 304.5291 39.9427 -22757.0584 1596.2332 6.7206 0.0000 4332.6388 -15529.2080 312.2944 -15510.7456 -15510.8443 315.7154 PRESSURE: 469500 0 0 0 0 0 0 0 0 0 GPRESSURE: 469500 0 0 0 0 0 0 0 0 0 PRESSAVG: 469500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469500 0 0 0 0 0 0 0 0 0 TIMING: 469500 CPU: 66691.8, 0.141303/step Wall: 66764.1, 0.141284/step, 1.19699 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 469500 233.2222 704.4448 309.4394 41.7608 -22834.8937 1673.4347 2.1269 0.0000 4341.3015 -15529.1635 312.9188 -15510.4287 -15511.7451 316.1052 PRESSURE: 469550 0 0 0 0 0 0 0 0 0 GPRESSURE: 469550 0 0 0 0 0 0 0 0 0 PRESSAVG: 469550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469550 0 0 0 0 0 0 0 0 0 ENERGY: 469550 239.9936 732.7371 298.6507 36.9763 -22878.4982 1695.0861 5.2627 0.0000 4340.3730 -15529.4187 312.8518 -15510.6553 -15511.4999 313.4508 PRESSURE: 469600 0 0 0 0 0 0 0 0 0 GPRESSURE: 469600 0 0 0 0 0 0 0 0 0 PRESSAVG: 469600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469600 0 0 0 0 0 0 0 0 0 ENERGY: 469600 241.0037 737.6848 305.5286 44.9575 -22738.6936 1522.6351 2.3304 0.0000 4354.3474 -15530.2061 313.8591 -15512.0336 -15511.1204 314.4884 PRESSURE: 469650 0 0 0 0 0 0 0 0 0 GPRESSURE: 469650 0 0 0 0 0 0 0 0 0 PRESSAVG: 469650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469650 0 0 0 0 0 0 0 0 0 ENERGY: 469650 245.3737 698.2807 290.4673 44.9661 -22673.4604 1538.6226 6.7270 0.0000 4320.7517 -15528.2713 311.4375 -15509.6463 -15511.2484 312.3713 PRESSURE: 469700 0 0 0 0 0 0 0 0 0 GPRESSURE: 469700 0 0 0 0 0 0 0 0 0 PRESSAVG: 469700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469700 0 0 0 0 0 0 0 0 0 ENERGY: 469700 243.7959 724.3624 291.4556 45.5630 -22784.5551 1595.9146 3.5092 0.0000 4350.9964 -15528.9581 313.6176 -15510.3389 -15511.1973 311.6991 PRESSURE: 469750 0 0 0 0 0 0 0 0 0 GPRESSURE: 469750 0 0 0 0 0 0 0 0 0 PRESSAVG: 469750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469750 0 0 0 0 0 0 0 0 0 ENERGY: 469750 238.6577 720.9452 307.9660 35.4279 -22754.4757 1563.7968 2.0212 0.0000 4356.7816 -15528.8795 314.0346 -15510.2877 -15511.5086 313.7283 PRESSURE: 469800 0 0 0 0 0 0 0 0 0 GPRESSURE: 469800 0 0 0 0 0 0 0 0 0 PRESSAVG: 469800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469800 0 0 0 0 0 0 0 0 0 ENERGY: 469800 221.1015 683.2978 298.6454 43.0691 -22595.7916 1551.9912 3.0971 0.0000 4265.0110 -15529.5785 307.4198 -15511.5692 -15510.6631 309.5455 PRESSURE: 469850 0 0 0 0 0 0 0 0 0 GPRESSURE: 469850 0 0 0 0 0 0 0 0 0 PRESSAVG: 469850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469850 0 0 0 0 0 0 0 0 0 ENERGY: 469850 233.1068 671.7513 294.4132 46.5301 -22648.5459 1543.1656 3.4131 0.0000 4325.0009 -15531.1648 311.7438 -15513.5281 -15511.3120 312.2391 PRESSURE: 469900 0 0 0 0 0 0 0 0 0 GPRESSURE: 469900 0 0 0 0 0 0 0 0 0 PRESSAVG: 469900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469900 0 0 0 0 0 0 0 0 0 ENERGY: 469900 225.5260 701.6067 304.2340 41.2438 -22792.3699 1641.8021 5.9161 0.0000 4342.0150 -15530.0262 312.9702 -15511.7594 -15511.3839 313.0847 PRESSURE: 469950 0 0 0 0 0 0 0 0 0 GPRESSURE: 469950 0 0 0 0 0 0 0 0 0 PRESSAVG: 469950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469950 0 0 0 0 0 0 0 0 0 ENERGY: 469950 225.6871 713.2721 289.8958 50.2284 -22742.9376 1606.0022 6.7676 0.0000 4319.9657 -15531.1187 311.3809 -15513.5057 -15511.0087 313.0129 PRESSURE: 470000 0 0 0 0 0 0 0 0 0 GPRESSURE: 470000 0 0 0 0 0 0 0 0 0 PRESSAVG: 470000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470000 0 0 0 0 0 0 0 0 0 TIMING: 470000 CPU: 66762.2, 0.140883/step Wall: 66834.6, 0.140885/step, 1.17404 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 470000 233.0468 705.0068 292.9087 45.4654 -22828.6945 1709.4239 2.1093 0.0000 4311.0146 -15529.7191 310.7357 -15511.4626 -15511.3377 314.8072 PRESSURE: 470050 0 0 0 0 0 0 0 0 0 GPRESSURE: 470050 0 0 0 0 0 0 0 0 0 PRESSAVG: 470050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470050 0 0 0 0 0 0 0 0 0 ENERGY: 470050 238.9908 685.9802 293.9808 47.3830 -22940.0936 1682.1311 4.5902 0.0000 4457.1820 -15529.8554 321.2714 -15511.4800 -15511.4334 315.5876 PRESSURE: 470100 0 0 0 0 0 0 0 0 0 GPRESSURE: 470100 0 0 0 0 0 0 0 0 0 PRESSAVG: 470100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470100 0 0 0 0 0 0 0 0 0 ENERGY: 470100 241.7051 700.3402 297.7778 55.4712 -22810.5475 1573.0910 0.8713 0.0000 4411.0048 -15530.2861 317.9429 -15511.9385 -15512.0141 315.3178 PRESSURE: 470150 0 0 0 0 0 0 0 0 0 GPRESSURE: 470150 0 0 0 0 0 0 0 0 0 PRESSAVG: 470150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470150 0 0 0 0 0 0 0 0 0 ENERGY: 470150 244.5401 713.6441 291.2065 40.1427 -22853.4370 1699.7380 3.4459 0.0000 4331.0102 -15529.7096 312.1770 -15511.0708 -15511.6508 314.1195 PRESSURE: 470200 0 0 0 0 0 0 0 0 0 GPRESSURE: 470200 0 0 0 0 0 0 0 0 0 PRESSAVG: 470200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470200 0 0 0 0 0 0 0 0 0 ENERGY: 470200 214.1261 727.0838 300.0811 47.1969 -22883.3964 1688.9651 4.9097 0.0000 4371.7257 -15529.3079 315.1117 -15510.3656 -15511.7461 316.4870 PRESSURE: 470250 0 0 0 0 0 0 0 0 0 GPRESSURE: 470250 0 0 0 0 0 0 0 0 0 PRESSAVG: 470250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470250 0 0 0 0 0 0 0 0 0 ENERGY: 470250 228.5096 715.0276 289.0764 40.6305 -22702.8174 1523.1688 4.9770 0.0000 4371.0445 -15530.3829 315.0626 -15512.3743 -15510.8584 314.7479 PRESSURE: 470300 0 0 0 0 0 0 0 0 0 GPRESSURE: 470300 0 0 0 0 0 0 0 0 0 PRESSAVG: 470300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470300 0 0 0 0 0 0 0 0 0 ENERGY: 470300 245.3470 688.3725 290.2737 43.0286 -22797.8212 1612.2494 5.0884 0.0000 4382.4920 -15530.9695 315.8877 -15512.9868 -15511.4058 312.8801 PRESSURE: 470350 0 0 0 0 0 0 0 0 0 GPRESSURE: 470350 0 0 0 0 0 0 0 0 0 PRESSAVG: 470350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470350 0 0 0 0 0 0 0 0 0 ENERGY: 470350 237.3344 666.7023 299.8986 33.9394 -22789.2091 1557.8753 6.7869 0.0000 4454.4905 -15532.1818 321.0774 -15514.6932 -15511.6259 315.7854 PRESSURE: 470400 0 0 0 0 0 0 0 0 0 GPRESSURE: 470400 0 0 0 0 0 0 0 0 0 PRESSAVG: 470400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470400 0 0 0 0 0 0 0 0 0 ENERGY: 470400 227.3101 702.5040 288.5301 38.3681 -22839.3954 1601.8933 3.9095 0.0000 4447.5136 -15529.3668 320.5745 -15511.0594 -15511.4107 316.0888 PRESSURE: 470450 0 0 0 0 0 0 0 0 0 GPRESSURE: 470450 0 0 0 0 0 0 0 0 0 PRESSAVG: 470450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470450 0 0 0 0 0 0 0 0 0 ENERGY: 470450 253.3981 735.2837 292.7823 43.1570 -22763.4792 1574.5265 4.1503 0.0000 4331.7800 -15528.4014 312.2324 -15509.8335 -15511.0548 317.3151 PRESSURE: 470500 0 0 0 0 0 0 0 0 0 GPRESSURE: 470500 0 0 0 0 0 0 0 0 0 PRESSAVG: 470500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470500 0 0 0 0 0 0 0 0 0 TIMING: 470500 CPU: 66833.4, 0.142438/step Wall: 66906.1, 0.143052/step, 1.17223 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 470500 245.9387 666.5994 295.0595 37.5814 -22789.3575 1613.6461 5.5775 0.0000 4393.4996 -15531.4554 316.6812 -15513.7114 -15511.4408 316.2966 PRESSURE: 470550 0 0 0 0 0 0 0 0 0 GPRESSURE: 470550 0 0 0 0 0 0 0 0 0 PRESSAVG: 470550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470550 0 0 0 0 0 0 0 0 0 ENERGY: 470550 232.7089 713.0184 298.4572 49.4186 -22898.4320 1635.9141 4.8723 0.0000 4435.3317 -15528.7108 319.6964 -15510.3408 -15510.9202 317.9346 PRESSURE: 470600 0 0 0 0 0 0 0 0 0 GPRESSURE: 470600 0 0 0 0 0 0 0 0 0 PRESSAVG: 470600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470600 0 0 0 0 0 0 0 0 0 ENERGY: 470600 222.9137 736.6161 293.9315 45.2093 -22870.0141 1671.8625 3.5687 0.0000 4366.2539 -15529.6585 314.7173 -15511.4994 -15511.1444 315.6692 PRESSURE: 470650 0 0 0 0 0 0 0 0 0 GPRESSURE: 470650 0 0 0 0 0 0 0 0 0 PRESSAVG: 470650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470650 0 0 0 0 0 0 0 0 0 ENERGY: 470650 232.3106 703.2217 302.2640 45.4240 -22753.5306 1566.6888 1.4522 0.0000 4373.5847 -15528.5846 315.2457 -15510.1353 -15511.2124 314.7708 PRESSURE: 470700 0 0 0 0 0 0 0 0 0 GPRESSURE: 470700 0 0 0 0 0 0 0 0 0 PRESSAVG: 470700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470700 0 0 0 0 0 0 0 0 0 ENERGY: 470700 257.7453 672.0038 305.2152 39.6054 -22774.0871 1611.7082 1.4973 0.0000 4355.5380 -15530.7740 313.9449 -15512.7954 -15511.2155 314.4416 PRESSURE: 470750 0 0 0 0 0 0 0 0 0 GPRESSURE: 470750 0 0 0 0 0 0 0 0 0 PRESSAVG: 470750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470750 0 0 0 0 0 0 0 0 0 ENERGY: 470750 238.3279 697.6181 298.8578 38.2399 -22741.2913 1570.7000 4.0510 0.0000 4363.7705 -15529.7261 314.5383 -15511.3952 -15511.2718 315.6180 PRESSURE: 470800 0 0 0 0 0 0 0 0 0 GPRESSURE: 470800 0 0 0 0 0 0 0 0 0 PRESSAVG: 470800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470800 0 0 0 0 0 0 0 0 0 ENERGY: 470800 230.5780 737.2631 308.6430 47.3389 -22770.8296 1619.8273 5.8036 0.0000 4293.2637 -15528.1121 309.4562 -15509.4289 -15510.9229 315.0619 PRESSURE: 470850 0 0 0 0 0 0 0 0 0 GPRESSURE: 470850 0 0 0 0 0 0 0 0 0 PRESSAVG: 470850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470850 0 0 0 0 0 0 0 0 0 ENERGY: 470850 241.2928 741.6939 302.2572 41.3447 -22898.7494 1631.5791 6.4554 0.0000 4405.4244 -15528.7020 317.5407 -15509.7462 -15511.6673 314.3925 PRESSURE: 470900 0 0 0 0 0 0 0 0 0 GPRESSURE: 470900 0 0 0 0 0 0 0 0 0 PRESSAVG: 470900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470900 0 0 0 0 0 0 0 0 0 ENERGY: 470900 234.9914 704.9834 294.4674 39.7009 -22807.4279 1610.8744 8.5637 0.0000 4383.3158 -15530.5309 315.9471 -15512.3650 -15511.0523 315.6296 PRESSURE: 470950 0 0 0 0 0 0 0 0 0 GPRESSURE: 470950 0 0 0 0 0 0 0 0 0 PRESSAVG: 470950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470950 0 0 0 0 0 0 0 0 0 ENERGY: 470950 240.6066 701.6186 316.1960 48.4480 -22688.6570 1592.7536 6.5914 0.0000 4254.2857 -15528.1571 306.6467 -15509.5351 -15510.6232 313.2855 PRESSURE: 471000 0 0 0 0 0 0 0 0 0 GPRESSURE: 471000 0 0 0 0 0 0 0 0 0 PRESSAVG: 471000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471000 0 0 0 0 0 0 0 0 0 TIMING: 471000 CPU: 66904.3, 0.141686/step Wall: 66976.9, 0.141683/step, 1.14134 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 471000 218.6808 730.0809 299.2515 48.1126 -22765.2545 1588.6324 6.1758 0.0000 4343.6112 -15530.7092 313.0852 -15512.9220 -15511.1036 311.1563 PRESSURE: 471050 0 0 0 0 0 0 0 0 0 GPRESSURE: 471050 0 0 0 0 0 0 0 0 0 PRESSAVG: 471050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471050 0 0 0 0 0 0 0 0 0 ENERGY: 471050 238.0937 732.6791 285.1291 30.8328 -22754.9636 1577.2217 3.2799 0.0000 4357.5708 -15530.1565 314.0914 -15512.2981 -15511.0256 312.6480 PRESSURE: 471100 0 0 0 0 0 0 0 0 0 GPRESSURE: 471100 0 0 0 0 0 0 0 0 0 PRESSAVG: 471100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471100 0 0 0 0 0 0 0 0 0 ENERGY: 471100 234.0489 712.0474 287.3358 42.0951 -22949.0455 1714.7752 3.4495 0.0000 4425.8003 -15529.4932 319.0094 -15510.8215 -15511.4065 314.1407 PRESSURE: 471150 0 0 0 0 0 0 0 0 0 GPRESSURE: 471150 0 0 0 0 0 0 0 0 0 PRESSAVG: 471150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471150 0 0 0 0 0 0 0 0 0 ENERGY: 471150 250.1036 699.0385 293.1818 47.2801 -22817.4013 1659.7164 5.8626 0.0000 4332.2624 -15529.9560 312.2672 -15511.7487 -15510.9085 316.9376 PRESSURE: 471200 0 0 0 0 0 0 0 0 0 GPRESSURE: 471200 0 0 0 0 0 0 0 0 0 PRESSAVG: 471200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471200 0 0 0 0 0 0 0 0 0 ENERGY: 471200 238.7962 745.6075 306.7376 44.8369 -22848.7200 1632.0539 10.7904 0.0000 4341.1490 -15528.7485 312.9078 -15510.0360 -15511.3270 313.7358 PRESSURE: 471250 0 0 0 0 0 0 0 0 0 GPRESSURE: 471250 0 0 0 0 0 0 0 0 0 PRESSAVG: 471250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471250 0 0 0 0 0 0 0 0 0 ENERGY: 471250 257.3236 719.4695 285.6427 43.2743 -22698.5727 1503.9339 8.0752 0.0000 4352.3651 -15528.4884 313.7162 -15509.7116 -15510.9986 313.7219 PRESSURE: 471300 0 0 0 0 0 0 0 0 0 GPRESSURE: 471300 0 0 0 0 0 0 0 0 0 PRESSAVG: 471300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471300 0 0 0 0 0 0 0 0 0 ENERGY: 471300 250.6824 698.5405 296.0940 40.1859 -22808.5583 1616.5336 6.2161 0.0000 4369.4770 -15530.8288 314.9496 -15512.5488 -15511.4444 313.6056 PRESSURE: 471350 0 0 0 0 0 0 0 0 0 GPRESSURE: 471350 0 0 0 0 0 0 0 0 0 PRESSAVG: 471350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471350 0 0 0 0 0 0 0 0 0 ENERGY: 471350 249.7212 694.7860 290.3252 39.3389 -22823.3613 1681.8991 4.1969 0.0000 4332.8717 -15530.2224 312.3111 -15511.8633 -15511.0867 313.0317 PRESSURE: 471400 0 0 0 0 0 0 0 0 0 GPRESSURE: 471400 0 0 0 0 0 0 0 0 0 PRESSAVG: 471400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471400 0 0 0 0 0 0 0 0 0 ENERGY: 471400 241.3817 712.5757 288.0372 44.4893 -22901.7415 1741.7976 7.2412 0.0000 4337.1980 -15529.0206 312.6230 -15510.4462 -15511.0453 313.5207 PRESSURE: 471450 0 0 0 0 0 0 0 0 0 GPRESSURE: 471450 0 0 0 0 0 0 0 0 0 PRESSAVG: 471450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471450 0 0 0 0 0 0 0 0 0 ENERGY: 471450 234.5668 734.5368 302.6278 39.0986 -22805.8924 1592.6496 3.7743 0.0000 4369.1041 -15529.5344 314.9228 -15510.9430 -15511.4695 313.2676 PRESSURE: 471500 0 0 0 0 0 0 0 0 0 GPRESSURE: 471500 0 0 0 0 0 0 0 0 0 PRESSAVG: 471500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471500 0 0 0 0 0 0 0 0 0 TIMING: 471500 CPU: 66975.4, 0.142204/step Wall: 67048, 0.142184/step, 1.12563 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 471500 231.2205 704.8577 308.5524 45.8661 -22792.3784 1586.4809 7.4208 0.0000 4377.5149 -15530.4650 315.5290 -15512.3600 -15510.9318 314.9359 PRESSURE: 471550 0 0 0 0 0 0 0 0 0 GPRESSURE: 471550 0 0 0 0 0 0 0 0 0 PRESSAVG: 471550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471550 0 0 0 0 0 0 0 0 0 ENERGY: 471550 243.8818 733.4141 303.1899 46.5059 -22700.6604 1584.4897 5.6773 0.0000 4254.9858 -15528.5161 306.6972 -15509.7179 -15511.4496 313.2160 PRESSURE: 471600 0 0 0 0 0 0 0 0 0 GPRESSURE: 471600 0 0 0 0 0 0 0 0 0 PRESSAVG: 471600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471600 0 0 0 0 0 0 0 0 0 ENERGY: 471600 239.9110 682.2278 304.2579 41.0777 -22846.6125 1681.0198 4.6483 0.0000 4362.5081 -15530.9617 314.4473 -15512.9043 -15511.2654 313.6283 PRESSURE: 471650 0 0 0 0 0 0 0 0 0 GPRESSURE: 471650 0 0 0 0 0 0 0 0 0 PRESSAVG: 471650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471650 0 0 0 0 0 0 0 0 0 ENERGY: 471650 236.1698 718.0930 283.3847 46.1653 -22800.3521 1606.9760 4.1457 0.0000 4375.1736 -15530.2441 315.3602 -15511.7858 -15511.2845 313.0111 PRESSURE: 471700 0 0 0 0 0 0 0 0 0 GPRESSURE: 471700 0 0 0 0 0 0 0 0 0 PRESSAVG: 471700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471700 0 0 0 0 0 0 0 0 0 ENERGY: 471700 239.2417 706.1050 294.0939 37.0542 -22790.0806 1591.7013 3.5843 0.0000 4388.6916 -15529.6085 316.3346 -15511.4252 -15510.7506 314.8501 PRESSURE: 471750 0 0 0 0 0 0 0 0 0 GPRESSURE: 471750 0 0 0 0 0 0 0 0 0 PRESSAVG: 471750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471750 0 0 0 0 0 0 0 0 0 ENERGY: 471750 229.0489 712.4423 279.0194 39.9387 -22789.0240 1653.7727 5.3167 0.0000 4340.3796 -15529.1058 312.8523 -15510.6671 -15511.2468 315.7439 PRESSURE: 471800 0 0 0 0 0 0 0 0 0 GPRESSURE: 471800 0 0 0 0 0 0 0 0 0 PRESSAVG: 471800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471800 0 0 0 0 0 0 0 0 0 ENERGY: 471800 247.9518 705.4747 297.2148 46.0897 -22719.5696 1552.1170 9.0675 0.0000 4332.6563 -15528.9979 312.2956 -15510.7371 -15511.0781 315.8891 PRESSURE: 471850 0 0 0 0 0 0 0 0 0 GPRESSURE: 471850 0 0 0 0 0 0 0 0 0 PRESSAVG: 471850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471850 0 0 0 0 0 0 0 0 0 ENERGY: 471850 251.5930 721.0668 286.0732 56.4896 -22820.1534 1599.8739 5.6685 0.0000 4369.2812 -15530.1072 314.9355 -15512.1209 -15511.3386 312.6791 PRESSURE: 471900 0 0 0 0 0 0 0 0 0 GPRESSURE: 471900 0 0 0 0 0 0 0 0 0 PRESSAVG: 471900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471900 0 0 0 0 0 0 0 0 0 ENERGY: 471900 221.4324 693.8307 309.2300 48.2635 -22856.4838 1638.0387 4.2750 0.0000 4410.0047 -15531.4087 317.8708 -15513.6111 -15511.4291 313.6191 PRESSURE: 471950 0 0 0 0 0 0 0 0 0 GPRESSURE: 471950 0 0 0 0 0 0 0 0 0 PRESSAVG: 471950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471950 0 0 0 0 0 0 0 0 0 ENERGY: 471950 233.2338 731.5853 309.4942 45.9471 -22893.1091 1597.9478 7.0804 0.0000 4438.9665 -15528.8540 319.9584 -15509.7987 -15511.5681 318.0478 PRESSURE: 472000 0 0 0 0 0 0 0 0 0 GPRESSURE: 472000 0 0 0 0 0 0 0 0 0 PRESSAVG: 472000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472000 0 0 0 0 0 0 0 0 0 TIMING: 472000 CPU: 67046.6, 0.142432/step Wall: 67119.2, 0.14241/step, 1.10764 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 472000 219.8358 758.9897 302.3107 49.6827 -22813.4812 1654.0615 5.2711 0.0000 4294.7514 -15528.5784 309.5634 -15509.8592 -15510.5875 318.0570 PRESSURE: 472050 0 0 0 0 0 0 0 0 0 GPRESSURE: 472050 0 0 0 0 0 0 0 0 0 PRESSAVG: 472050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472050 0 0 0 0 0 0 0 0 0 ENERGY: 472050 232.8263 693.6936 315.4967 41.5178 -22877.6323 1633.0779 7.0766 0.0000 4422.7822 -15531.1613 318.7918 -15513.1466 -15511.5932 316.0367 PRESSURE: 472100 0 0 0 0 0 0 0 0 0 GPRESSURE: 472100 0 0 0 0 0 0 0 0 0 PRESSAVG: 472100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472100 0 0 0 0 0 0 0 0 0 ENERGY: 472100 233.4137 673.6462 305.2791 45.9889 -22815.1961 1626.8691 5.6626 0.0000 4395.0853 -15529.2512 316.7955 -15510.4577 -15511.4471 314.3109 PRESSURE: 472150 0 0 0 0 0 0 0 0 0 GPRESSURE: 472150 0 0 0 0 0 0 0 0 0 PRESSAVG: 472150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472150 0 0 0 0 0 0 0 0 0 ENERGY: 472150 217.6445 718.8487 317.5447 51.9011 -22804.8554 1566.2310 6.1439 0.0000 4398.5679 -15527.9737 317.0465 -15508.8007 -15511.1240 316.9734 PRESSURE: 472200 0 0 0 0 0 0 0 0 0 GPRESSURE: 472200 0 0 0 0 0 0 0 0 0 PRESSAVG: 472200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472200 0 0 0 0 0 0 0 0 0 ENERGY: 472200 208.2421 714.6818 308.6291 47.7961 -22791.8934 1586.3493 5.8852 0.0000 4389.1841 -15531.1258 316.3701 -15513.1866 -15511.3276 318.3215 PRESSURE: 472250 0 0 0 0 0 0 0 0 0 GPRESSURE: 472250 0 0 0 0 0 0 0 0 0 PRESSAVG: 472250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472250 0 0 0 0 0 0 0 0 0 ENERGY: 472250 205.2561 744.5665 303.0465 51.2590 -22805.8226 1615.1062 6.5756 0.0000 4350.5579 -15529.4548 313.5860 -15510.8175 -15511.2633 316.0362 PRESSURE: 472300 0 0 0 0 0 0 0 0 0 GPRESSURE: 472300 0 0 0 0 0 0 0 0 0 PRESSAVG: 472300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472300 0 0 0 0 0 0 0 0 0 ENERGY: 472300 242.0205 733.1836 301.4549 38.1869 -22886.9592 1665.8286 2.1847 0.0000 4374.1129 -15529.9872 315.2838 -15511.3250 -15511.5651 315.8632 PRESSURE: 472350 0 0 0 0 0 0 0 0 0 GPRESSURE: 472350 0 0 0 0 0 0 0 0 0 PRESSAVG: 472350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472350 0 0 0 0 0 0 0 0 0 ENERGY: 472350 238.3587 735.9275 309.4741 38.8095 -22702.9718 1476.5102 6.1979 0.0000 4368.7664 -15528.9275 314.8984 -15510.0116 -15510.9751 315.6565 PRESSURE: 472400 0 0 0 0 0 0 0 0 0 GPRESSURE: 472400 0 0 0 0 0 0 0 0 0 PRESSAVG: 472400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472400 0 0 0 0 0 0 0 0 0 ENERGY: 472400 233.0132 721.8640 302.4712 46.9652 -22896.9441 1681.0226 3.3853 0.0000 4378.0695 -15530.1532 315.5690 -15511.6460 -15510.8679 317.7347 PRESSURE: 472450 0 0 0 0 0 0 0 0 0 GPRESSURE: 472450 0 0 0 0 0 0 0 0 0 PRESSAVG: 472450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472450 0 0 0 0 0 0 0 0 0 ENERGY: 472450 233.1735 727.7850 293.2352 46.2899 -22751.4014 1573.2688 3.8789 0.0000 4343.0604 -15530.7097 313.0455 -15512.5195 -15511.2822 315.6894 PRESSURE: 472500 0 0 0 0 0 0 0 0 0 GPRESSURE: 472500 0 0 0 0 0 0 0 0 0 PRESSAVG: 472500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472500 0 0 0 0 0 0 0 0 0 TIMING: 472500 CPU: 67118.1, 0.143074/step Wall: 67191.1, 0.143717/step, 1.09783 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 472500 207.6793 706.1525 291.7491 38.1125 -22759.7721 1569.6572 4.1879 0.0000 4412.0030 -15530.2305 318.0149 -15511.9664 -15511.0037 315.6980 PRESSURE: 472550 0 0 0 0 0 0 0 0 0 GPRESSURE: 472550 0 0 0 0 0 0 0 0 0 PRESSAVG: 472550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472550 0 0 0 0 0 0 0 0 0 ENERGY: 472550 226.8164 748.9014 302.6531 47.8548 -22919.5512 1685.9718 6.4975 0.0000 4372.0206 -15528.8355 315.1330 -15509.9184 -15511.1425 313.7739 PRESSURE: 472600 0 0 0 0 0 0 0 0 0 GPRESSURE: 472600 0 0 0 0 0 0 0 0 0 PRESSAVG: 472600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472600 0 0 0 0 0 0 0 0 0 ENERGY: 472600 227.0043 732.7046 299.1347 40.8042 -22829.3151 1546.1585 4.5500 0.0000 4448.3346 -15530.6241 320.6336 -15512.2947 -15511.2054 315.2781 PRESSURE: 472650 0 0 0 0 0 0 0 0 0 GPRESSURE: 472650 0 0 0 0 0 0 0 0 0 PRESSAVG: 472650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472650 0 0 0 0 0 0 0 0 0 ENERGY: 472650 257.6260 710.5219 318.6243 43.1101 -22730.4448 1510.5771 5.4533 0.0000 4356.1843 -15528.3479 313.9915 -15509.6238 -15510.7813 315.4588 PRESSURE: 472700 0 0 0 0 0 0 0 0 0 GPRESSURE: 472700 0 0 0 0 0 0 0 0 0 PRESSAVG: 472700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472700 0 0 0 0 0 0 0 0 0 ENERGY: 472700 255.7571 723.4938 309.5775 41.8176 -22896.1030 1666.9944 2.8668 0.0000 4365.7536 -15529.8421 314.6813 -15511.4725 -15511.3978 315.4999 PRESSURE: 472750 0 0 0 0 0 0 0 0 0 GPRESSURE: 472750 0 0 0 0 0 0 0 0 0 PRESSAVG: 472750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472750 0 0 0 0 0 0 0 0 0 ENERGY: 472750 234.8310 758.0162 324.7137 47.4326 -22817.2716 1631.6481 9.0370 0.0000 4282.3338 -15529.2591 308.6684 -15510.6480 -15510.9477 314.8476 PRESSURE: 472800 0 0 0 0 0 0 0 0 0 GPRESSURE: 472800 0 0 0 0 0 0 0 0 0 PRESSAVG: 472800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472800 0 0 0 0 0 0 0 0 0 ENERGY: 472800 225.6822 710.8208 312.9027 42.6100 -22893.0293 1632.2412 4.2350 0.0000 4434.0580 -15530.4795 319.6046 -15512.1112 -15511.1329 314.1899 PRESSURE: 472850 0 0 0 0 0 0 0 0 0 GPRESSURE: 472850 0 0 0 0 0 0 0 0 0 PRESSAVG: 472850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472850 0 0 0 0 0 0 0 0 0 ENERGY: 472850 255.3258 702.9749 317.8666 46.7636 -22882.1826 1679.9609 10.3883 0.0000 4338.9810 -15529.9214 312.7515 -15511.3761 -15511.5115 317.4876 PRESSURE: 472900 0 0 0 0 0 0 0 0 0 GPRESSURE: 472900 0 0 0 0 0 0 0 0 0 PRESSAVG: 472900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472900 0 0 0 0 0 0 0 0 0 ENERGY: 472900 240.6484 705.9704 297.0408 37.2378 -22722.3451 1521.4361 4.5100 0.0000 4384.5364 -15530.9651 316.0351 -15512.8635 -15511.0506 312.7875 PRESSURE: 472950 0 0 0 0 0 0 0 0 0 GPRESSURE: 472950 0 0 0 0 0 0 0 0 0 PRESSAVG: 472950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472950 0 0 0 0 0 0 0 0 0 ENERGY: 472950 241.7047 717.0878 314.0229 42.5045 -22790.9611 1574.5876 6.3534 0.0000 4364.8068 -15529.8932 314.6130 -15511.1852 -15511.8807 313.0332 PRESSURE: 473000 0 0 0 0 0 0 0 0 0 GPRESSURE: 473000 0 0 0 0 0 0 0 0 0 PRESSAVG: 473000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473000 0 0 0 0 0 0 0 0 0 TIMING: 473000 CPU: 67188.8, 0.141405/step Wall: 67261.8, 0.141383/step, 1.06037 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 473000 238.2912 722.1087 301.2463 36.7868 -22803.7471 1686.5358 6.6989 0.0000 4283.2753 -15528.8041 308.7363 -15510.0531 -15510.4892 313.8939 PRESSURE: 473050 0 0 0 0 0 0 0 0 0 GPRESSURE: 473050 0 0 0 0 0 0 0 0 0 PRESSAVG: 473050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473050 0 0 0 0 0 0 0 0 0 ENERGY: 473050 236.7933 698.6578 310.4559 45.3637 -22748.9664 1560.0180 3.3751 0.0000 4364.5201 -15529.7826 314.5923 -15511.0827 -15511.4262 313.7857 PRESSURE: 473100 0 0 0 0 0 0 0 0 0 GPRESSURE: 473100 0 0 0 0 0 0 0 0 0 PRESSAVG: 473100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473100 0 0 0 0 0 0 0 0 0 ENERGY: 473100 238.3605 710.2596 300.2252 39.1145 -22924.6139 1658.7869 2.3428 0.0000 4444.3358 -15531.1885 320.3454 -15512.7144 -15511.5622 313.7082 PRESSURE: 473150 0 0 0 0 0 0 0 0 0 GPRESSURE: 473150 0 0 0 0 0 0 0 0 0 PRESSAVG: 473150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473150 0 0 0 0 0 0 0 0 0 ENERGY: 473150 227.1539 705.0258 305.9174 43.7688 -22877.5850 1615.5889 5.8780 0.0000 4442.9633 -15531.2888 320.2465 -15512.7657 -15511.7424 315.9834 PRESSURE: 473200 0 0 0 0 0 0 0 0 0 GPRESSURE: 473200 0 0 0 0 0 0 0 0 0 PRESSAVG: 473200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473200 0 0 0 0 0 0 0 0 0 ENERGY: 473200 249.8709 726.1526 298.7849 43.3939 -22909.9622 1704.5280 4.7347 0.0000 4352.5924 -15529.9048 313.7326 -15510.9667 -15510.8724 318.0815 PRESSURE: 473250 0 0 0 0 0 0 0 0 0 GPRESSURE: 473250 0 0 0 0 0 0 0 0 0 PRESSAVG: 473250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473250 0 0 0 0 0 0 0 0 0 ENERGY: 473250 249.6788 700.9525 295.3292 40.6453 -22751.6410 1597.4473 10.3024 0.0000 4328.5511 -15528.7344 311.9997 -15509.7163 -15510.8219 313.4003 PRESSURE: 473300 0 0 0 0 0 0 0 0 0 GPRESSURE: 473300 0 0 0 0 0 0 0 0 0 PRESSAVG: 473300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473300 0 0 0 0 0 0 0 0 0 ENERGY: 473300 232.7975 718.0361 298.3401 41.8859 -22856.7460 1657.9723 6.1102 0.0000 4370.8349 -15530.7691 315.0475 -15512.2864 -15511.1181 313.7173 PRESSURE: 473350 0 0 0 0 0 0 0 0 0 GPRESSURE: 473350 0 0 0 0 0 0 0 0 0 PRESSAVG: 473350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473350 0 0 0 0 0 0 0 0 0 ENERGY: 473350 255.5843 708.9472 304.2760 42.8834 -22792.4866 1566.5226 9.3736 0.0000 4375.3464 -15529.5531 315.3727 -15510.6143 -15511.2087 315.1713 PRESSURE: 473400 0 0 0 0 0 0 0 0 0 GPRESSURE: 473400 0 0 0 0 0 0 0 0 0 PRESSAVG: 473400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473400 0 0 0 0 0 0 0 0 0 ENERGY: 473400 250.3989 710.5757 282.3821 41.0904 -22765.5198 1605.5751 2.9437 0.0000 4342.3745 -15530.1795 312.9961 -15511.3294 -15511.3205 313.3152 PRESSURE: 473450 0 0 0 0 0 0 0 0 0 GPRESSURE: 473450 0 0 0 0 0 0 0 0 0 PRESSAVG: 473450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473450 0 0 0 0 0 0 0 0 0 ENERGY: 473450 254.1805 729.7825 286.1643 37.2936 -22830.2928 1595.4852 1.7282 0.0000 4396.1929 -15529.4656 316.8753 -15510.5998 -15510.7837 312.7072 PRESSURE: 473500 0 0 0 0 0 0 0 0 0 GPRESSURE: 473500 0 0 0 0 0 0 0 0 0 PRESSAVG: 473500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473500 0 0 0 0 0 0 0 0 0 TIMING: 473500 CPU: 67259.8, 0.141958/step Wall: 67332.7, 0.141948/step, 1.04489 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 473500 240.3058 725.1516 302.3687 37.2766 -22885.6174 1692.1947 4.7922 0.0000 4354.3406 -15529.1872 313.8586 -15510.1326 -15511.1893 314.0958 PRESSURE: 473550 0 0 0 0 0 0 0 0 0 GPRESSURE: 473550 0 0 0 0 0 0 0 0 0 PRESSAVG: 473550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473550 0 0 0 0 0 0 0 0 0 ENERGY: 473550 232.6765 730.3651 295.7879 40.7432 -22685.9521 1528.9624 4.2094 0.0000 4323.0569 -15530.1506 311.6037 -15511.5009 -15510.6277 312.0851 PRESSURE: 473600 0 0 0 0 0 0 0 0 0 GPRESSURE: 473600 0 0 0 0 0 0 0 0 0 PRESSAVG: 473600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473600 0 0 0 0 0 0 0 0 0 ENERGY: 473600 242.6573 686.5956 316.1537 51.5442 -22772.0458 1633.3137 3.4547 0.0000 4308.0122 -15530.3144 310.5193 -15511.5171 -15511.1839 313.7660 PRESSURE: 473650 0 0 0 0 0 0 0 0 0 GPRESSURE: 473650 0 0 0 0 0 0 0 0 0 PRESSAVG: 473650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473650 0 0 0 0 0 0 0 0 0 ENERGY: 473650 244.3785 764.8129 305.5988 41.9601 -22910.8360 1681.9706 3.8477 0.0000 4340.6054 -15527.6620 312.8686 -15507.7443 -15510.8977 314.3665 PRESSURE: 473700 0 0 0 0 0 0 0 0 0 GPRESSURE: 473700 0 0 0 0 0 0 0 0 0 PRESSAVG: 473700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473700 0 0 0 0 0 0 0 0 0 ENERGY: 473700 249.0450 707.6565 293.4827 33.4467 -22669.2713 1489.5893 3.5290 0.0000 4363.4545 -15529.0675 314.5155 -15509.8621 -15510.4406 315.6313 PRESSURE: 473750 0 0 0 0 0 0 0 0 0 GPRESSURE: 473750 0 0 0 0 0 0 0 0 0 PRESSAVG: 473750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473750 0 0 0 0 0 0 0 0 0 ENERGY: 473750 237.5155 726.5821 303.0254 45.1485 -22764.8734 1527.8415 10.9244 0.0000 4382.3852 -15531.4508 315.8800 -15512.7883 -15511.0888 312.8016 PRESSURE: 473800 0 0 0 0 0 0 0 0 0 GPRESSURE: 473800 0 0 0 0 0 0 0 0 0 PRESSAVG: 473800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473800 0 0 0 0 0 0 0 0 0 ENERGY: 473800 247.2360 744.9679 311.7314 43.1015 -22888.0428 1702.1059 3.5094 0.0000 4308.1101 -15527.2807 310.5263 -15507.4731 -15510.8009 312.9963 PRESSURE: 473850 0 0 0 0 0 0 0 0 0 GPRESSURE: 473850 0 0 0 0 0 0 0 0 0 PRESSAVG: 473850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473850 0 0 0 0 0 0 0 0 0 ENERGY: 473850 236.1867 737.3756 310.8503 40.6145 -22745.2967 1474.6329 8.4490 0.0000 4406.7403 -15530.4475 317.6355 -15511.7159 -15510.9262 314.5897 PRESSURE: 473900 0 0 0 0 0 0 0 0 0 GPRESSURE: 473900 0 0 0 0 0 0 0 0 0 PRESSAVG: 473900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473900 0 0 0 0 0 0 0 0 0 ENERGY: 473900 238.5187 720.6780 302.5402 50.5516 -22829.4420 1597.4174 5.4468 0.0000 4383.5036 -15530.7858 315.9607 -15512.0124 -15510.9690 313.0801 PRESSURE: 473950 0 0 0 0 0 0 0 0 0 GPRESSURE: 473950 0 0 0 0 0 0 0 0 0 PRESSAVG: 473950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473950 0 0 0 0 0 0 0 0 0 ENERGY: 473950 252.8489 713.2098 299.3185 48.1231 -22895.9771 1651.5397 4.7761 0.0000 4396.6380 -15529.5231 316.9074 -15510.2347 -15510.9766 316.1636 PRESSURE: 474000 0 0 0 0 0 0 0 0 0 GPRESSURE: 474000 0 0 0 0 0 0 0 0 0 PRESSAVG: 474000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474000 0 0 0 0 0 0 0 0 0 TIMING: 474000 CPU: 67330.6, 0.141582/step Wall: 67403.5, 0.141561/step, 1.02238 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 474000 246.4773 740.6310 296.7382 41.7505 -22875.7200 1682.4860 7.6134 0.0000 4331.7899 -15528.2338 312.2332 -15508.4418 -15510.9208 315.7381 PRESSURE: 474050 0 0 0 0 0 0 0 0 0 GPRESSURE: 474050 0 0 0 0 0 0 0 0 0 PRESSAVG: 474050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474050 0 0 0 0 0 0 0 0 0 ENERGY: 474050 224.7804 737.6340 312.6677 47.4738 -22884.2580 1652.7687 7.6829 0.0000 4371.3715 -15529.8791 315.0862 -15510.7303 -15510.5481 316.9530 PRESSURE: 474100 0 0 0 0 0 0 0 0 0 GPRESSURE: 474100 0 0 0 0 0 0 0 0 0 PRESSAVG: 474100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474100 0 0 0 0 0 0 0 0 0 ENERGY: 474100 250.4008 698.3482 311.2246 42.3148 -22882.4194 1597.5996 3.0699 0.0000 4447.9582 -15531.5034 320.6065 -15512.8297 -15510.7948 318.3549 PRESSURE: 474150 0 0 0 0 0 0 0 0 0 GPRESSURE: 474150 0 0 0 0 0 0 0 0 0 PRESSAVG: 474150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474150 0 0 0 0 0 0 0 0 0 ENERGY: 474150 241.0732 705.9189 299.7900 47.8644 -22780.1058 1615.1450 2.2015 0.0000 4338.3981 -15529.7146 312.7095 -15510.6014 -15510.5799 317.5592 PRESSURE: 474200 0 0 0 0 0 0 0 0 0 GPRESSURE: 474200 0 0 0 0 0 0 0 0 0 PRESSAVG: 474200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474200 0 0 0 0 0 0 0 0 0 ENERGY: 474200 240.2334 723.6127 287.3910 42.8373 -22863.9731 1652.0301 3.0983 0.0000 4384.9477 -15529.8225 316.0648 -15510.7880 -15510.8157 316.2928 PRESSURE: 474250 0 0 0 0 0 0 0 0 0 GPRESSURE: 474250 0 0 0 0 0 0 0 0 0 PRESSAVG: 474250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474250 0 0 0 0 0 0 0 0 0 ENERGY: 474250 239.4629 727.1445 295.8534 45.7482 -22781.5615 1526.3760 2.4003 0.0000 4413.6577 -15530.9185 318.1342 -15512.2170 -15511.2577 312.0244 PRESSURE: 474300 0 0 0 0 0 0 0 0 0 GPRESSURE: 474300 0 0 0 0 0 0 0 0 0 PRESSAVG: 474300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474300 0 0 0 0 0 0 0 0 0 ENERGY: 474300 233.0729 708.6064 299.1662 42.2171 -22791.0475 1546.2653 5.9985 0.0000 4424.0573 -15531.6639 318.8837 -15513.0749 -15510.8297 315.9862 PRESSURE: 474350 0 0 0 0 0 0 0 0 0 GPRESSURE: 474350 0 0 0 0 0 0 0 0 0 PRESSAVG: 474350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474350 0 0 0 0 0 0 0 0 0 ENERGY: 474350 234.3018 705.5659 294.8260 41.3488 -22779.1330 1543.1926 2.6479 0.0000 4426.6181 -15530.6318 319.0683 -15511.8961 -15510.8262 316.7383 PRESSURE: 474400 0 0 0 0 0 0 0 0 0 GPRESSURE: 474400 0 0 0 0 0 0 0 0 0 PRESSAVG: 474400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474400 0 0 0 0 0 0 0 0 0 ENERGY: 474400 238.9208 701.1965 303.1193 49.0139 -22747.5342 1508.7461 4.4626 0.0000 4411.3097 -15530.7652 317.9649 -15512.2122 -15510.6488 316.2195 PRESSURE: 474450 0 0 0 0 0 0 0 0 0 GPRESSURE: 474450 0 0 0 0 0 0 0 0 0 PRESSAVG: 474450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474450 0 0 0 0 0 0 0 0 0 ENERGY: 474450 244.6808 713.7533 300.4678 37.8127 -22826.0962 1659.8396 1.7292 0.0000 4338.3760 -15529.4368 312.7079 -15510.3307 -15510.8202 312.3522 PRESSURE: 474500 0 0 0 0 0 0 0 0 0 GPRESSURE: 474500 0 0 0 0 0 0 0 0 0 PRESSAVG: 474500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474500 0 0 0 0 0 0 0 0 0 TIMING: 474500 CPU: 67401.8, 0.142526/step Wall: 67475.1, 0.143174/step, 1.01415 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 474500 235.2340 737.1219 309.3149 44.4225 -22960.9004 1668.5442 2.2722 0.0000 4434.2476 -15529.7431 319.6183 -15510.6711 -15510.8791 316.5170 PRESSURE: 474550 0 0 0 0 0 0 0 0 0 GPRESSURE: 474550 0 0 0 0 0 0 0 0 0 PRESSAVG: 474550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474550 0 0 0 0 0 0 0 0 0 ENERGY: 474550 226.3182 737.5085 297.4780 44.0835 -22845.9189 1607.8796 2.5066 0.0000 4400.4496 -15529.6948 317.1821 -15510.5510 -15510.8255 317.0106 PRESSURE: 474600 0 0 0 0 0 0 0 0 0 GPRESSURE: 474600 0 0 0 0 0 0 0 0 0 PRESSAVG: 474600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474600 0 0 0 0 0 0 0 0 0 ENERGY: 474600 225.8143 735.8565 300.8494 41.2059 -22761.4308 1523.2022 1.5354 0.0000 4404.3485 -15528.6187 317.4631 -15509.3533 -15510.4540 317.0668 PRESSURE: 474650 0 0 0 0 0 0 0 0 0 GPRESSURE: 474650 0 0 0 0 0 0 0 0 0 PRESSAVG: 474650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474650 0 0 0 0 0 0 0 0 0 ENERGY: 474650 240.6628 758.4405 289.0198 49.4702 -22815.4151 1590.3175 6.0341 0.0000 4352.2473 -15529.2229 313.7077 -15510.3112 -15510.3998 317.4251 PRESSURE: 474700 0 0 0 0 0 0 0 0 0 GPRESSURE: 474700 0 0 0 0 0 0 0 0 0 PRESSAVG: 474700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474700 0 0 0 0 0 0 0 0 0 ENERGY: 474700 240.4676 701.5302 304.7183 42.9364 -22814.4461 1608.0647 1.4984 0.0000 4386.6222 -15528.6083 316.1854 -15509.5918 -15510.4892 315.5537 PRESSURE: 474750 0 0 0 0 0 0 0 0 0 GPRESSURE: 474750 0 0 0 0 0 0 0 0 0 PRESSAVG: 474750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474750 0 0 0 0 0 0 0 0 0 ENERGY: 474750 235.6208 703.8245 302.1301 42.8301 -22674.3411 1521.7977 3.5384 0.0000 4334.7817 -15529.8178 312.4488 -15511.2754 -15510.6116 315.4778 PRESSURE: 474800 0 0 0 0 0 0 0 0 0 GPRESSURE: 474800 0 0 0 0 0 0 0 0 0 PRESSAVG: 474800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474800 0 0 0 0 0 0 0 0 0 ENERGY: 474800 260.7719 733.2600 296.5247 38.4025 -22845.5845 1673.0074 6.1143 0.0000 4309.5065 -15527.9973 310.6270 -15508.7828 -15510.8225 314.5184 PRESSURE: 474850 0 0 0 0 0 0 0 0 0 GPRESSURE: 474850 0 0 0 0 0 0 0 0 0 PRESSAVG: 474850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474850 0 0 0 0 0 0 0 0 0 ENERGY: 474850 242.5245 702.9226 305.7109 47.6024 -22718.7548 1484.4362 7.5637 0.0000 4400.2889 -15527.7057 317.1705 -15508.4494 -15510.4692 315.3421 PRESSURE: 474900 0 0 0 0 0 0 0 0 0 GPRESSURE: 474900 0 0 0 0 0 0 0 0 0 PRESSAVG: 474900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474900 0 0 0 0 0 0 0 0 0 ENERGY: 474900 229.4668 744.0755 309.6598 45.8821 -22781.3376 1602.7755 7.7481 0.0000 4312.6547 -15529.0750 310.8539 -15510.4012 -15510.3511 315.6891 PRESSURE: 474950 0 0 0 0 0 0 0 0 0 GPRESSURE: 474950 0 0 0 0 0 0 0 0 0 PRESSAVG: 474950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474950 0 0 0 0 0 0 0 0 0 ENERGY: 474950 244.5633 706.8647 315.4773 46.1130 -22881.5187 1663.5232 3.6444 0.0000 4370.9386 -15530.3941 315.0550 -15512.0118 -15510.7304 315.4447 PRESSURE: 475000 0 0 0 0 0 0 0 0 0 GPRESSURE: 475000 0 0 0 0 0 0 0 0 0 PRESSAVG: 475000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475000 0 0 0 0 0 0 0 0 0 TIMING: 475000 CPU: 67473.1, 0.142464/step Wall: 67546.3, 0.142445/step, 0.9892 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 475000 251.1911 734.0367 294.3246 48.2072 -22785.1010 1594.9497 7.0161 0.0000 4327.1958 -15528.1799 311.9020 -15509.1705 -15510.4452 315.8176 PRESSURE: 475050 0 0 0 0 0 0 0 0 0 GPRESSURE: 475050 0 0 0 0 0 0 0 0 0 PRESSAVG: 475050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475050 0 0 0 0 0 0 0 0 0 ENERGY: 475050 237.7096 728.8267 284.7137 37.2248 -22784.7176 1581.0505 4.1768 0.0000 4381.4444 -15529.5712 315.8122 -15510.8495 -15510.4864 314.9391 PRESSURE: 475100 0 0 0 0 0 0 0 0 0 GPRESSURE: 475100 0 0 0 0 0 0 0 0 0 PRESSAVG: 475100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475100 0 0 0 0 0 0 0 0 0 ENERGY: 475100 240.7862 731.6339 310.5977 33.1777 -22811.5299 1599.4960 4.0852 0.0000 4362.9350 -15528.8183 314.4781 -15510.2104 -15510.0102 316.0034 PRESSURE: 475150 0 0 0 0 0 0 0 0 0 GPRESSURE: 475150 0 0 0 0 0 0 0 0 0 PRESSAVG: 475150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475150 0 0 0 0 0 0 0 0 0 ENERGY: 475150 269.7609 722.6718 309.8853 44.3998 -22965.0578 1728.7229 4.3703 0.0000 4357.4330 -15527.8139 314.0815 -15508.7942 -15510.3676 313.4238 PRESSURE: 475200 0 0 0 0 0 0 0 0 0 GPRESSURE: 475200 0 0 0 0 0 0 0 0 0 PRESSAVG: 475200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475200 0 0 0 0 0 0 0 0 0 ENERGY: 475200 248.7153 697.6771 308.8285 44.1673 -22913.7456 1674.1312 4.8246 0.0000 4406.3166 -15529.0849 317.6050 -15510.1840 -15510.9675 317.4890 PRESSURE: 475250 0 0 0 0 0 0 0 0 0 GPRESSURE: 475250 0 0 0 0 0 0 0 0 0 PRESSAVG: 475250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475250 0 0 0 0 0 0 0 0 0 ENERGY: 475250 239.8527 694.7880 299.3756 48.0500 -22763.9333 1583.3145 8.0794 0.0000 4361.9078 -15528.5653 314.4040 -15509.7112 -15510.3871 316.0573 PRESSURE: 475300 0 0 0 0 0 0 0 0 0 GPRESSURE: 475300 0 0 0 0 0 0 0 0 0 PRESSAVG: 475300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475300 0 0 0 0 0 0 0 0 0 ENERGY: 475300 214.8641 716.2750 295.5515 38.6560 -22745.0675 1552.9720 3.8477 0.0000 4392.7578 -15530.1434 316.6277 -15511.7831 -15511.0955 315.3945 PRESSURE: 475350 0 0 0 0 0 0 0 0 0 GPRESSURE: 475350 0 0 0 0 0 0 0 0 0 PRESSAVG: 475350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475350 0 0 0 0 0 0 0 0 0 ENERGY: 475350 254.0900 713.4022 290.5175 45.6105 -22752.8912 1563.8769 6.7634 0.0000 4349.8188 -15528.8119 313.5327 -15510.1908 -15510.3796 313.6090 PRESSURE: 475400 0 0 0 0 0 0 0 0 0 GPRESSURE: 475400 0 0 0 0 0 0 0 0 0 PRESSAVG: 475400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475400 0 0 0 0 0 0 0 0 0 ENERGY: 475400 267.8609 717.6080 312.5870 41.9477 -22865.0980 1680.1900 3.6449 0.0000 4314.7362 -15526.5233 311.0039 -15507.2078 -15510.7082 313.8727 PRESSURE: 475450 0 0 0 0 0 0 0 0 0 GPRESSURE: 475450 0 0 0 0 0 0 0 0 0 PRESSAVG: 475450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475450 0 0 0 0 0 0 0 0 0 ENERGY: 475450 240.9183 706.8377 298.3513 34.9440 -22898.0800 1729.0539 4.5408 0.0000 4354.1584 -15529.2757 313.8455 -15510.6114 -15510.7343 313.6030 PRESSURE: 475500 0 0 0 0 0 0 0 0 0 GPRESSURE: 475500 0 0 0 0 0 0 0 0 0 PRESSAVG: 475500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475500 0 0 0 0 0 0 0 0 0 TIMING: 475500 CPU: 67544.2, 0.142234/step Wall: 67617.5, 0.14223/step, 0.967955 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 475500 229.4533 719.8032 317.1456 46.0241 -22843.2801 1599.7481 5.0235 0.0000 4397.0006 -15529.0817 316.9335 -15510.3592 -15510.6510 314.8027 PRESSURE: 475550 0 0 0 0 0 0 0 0 0 GPRESSURE: 475550 0 0 0 0 0 0 0 0 0 PRESSAVG: 475550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475550 0 0 0 0 0 0 0 0 0 ENERGY: 475550 199.4466 730.5789 303.4289 44.2878 -22753.0702 1553.8067 8.3472 0.0000 4383.8706 -15529.3035 315.9871 -15511.0292 -15510.2624 316.0754 PRESSURE: 475600 0 0 0 0 0 0 0 0 0 GPRESSURE: 475600 0 0 0 0 0 0 0 0 0 PRESSAVG: 475600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475600 0 0 0 0 0 0 0 0 0 ENERGY: 475600 229.5294 707.2074 307.8391 39.7999 -22703.6717 1530.7848 1.7973 0.0000 4357.8752 -15528.8385 314.1134 -15510.0643 -15511.0366 313.4805 PRESSURE: 475650 0 0 0 0 0 0 0 0 0 GPRESSURE: 475650 0 0 0 0 0 0 0 0 0 PRESSAVG: 475650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475650 0 0 0 0 0 0 0 0 0 ENERGY: 475650 239.4727 701.5263 290.8605 40.7325 -22781.6657 1599.3251 6.4691 0.0000 4373.5033 -15529.7761 315.2398 -15511.3828 -15510.6684 315.4946 PRESSURE: 475700 0 0 0 0 0 0 0 0 0 GPRESSURE: 475700 0 0 0 0 0 0 0 0 0 PRESSAVG: 475700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475700 0 0 0 0 0 0 0 0 0 ENERGY: 475700 233.1419 709.1283 286.6041 39.1694 -22794.0184 1568.5291 3.5291 0.0000 4423.7439 -15530.1726 318.8612 -15512.1039 -15510.2481 314.7534 PRESSURE: 475750 0 0 0 0 0 0 0 0 0 GPRESSURE: 475750 0 0 0 0 0 0 0 0 0 PRESSAVG: 475750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475750 0 0 0 0 0 0 0 0 0 ENERGY: 475750 253.5814 704.5549 309.1452 44.8356 -22892.7367 1690.0303 5.5797 0.0000 4356.4461 -15528.5634 314.0104 -15509.8501 -15510.6008 314.6564 PRESSURE: 475800 0 0 0 0 0 0 0 0 0 GPRESSURE: 475800 0 0 0 0 0 0 0 0 0 PRESSAVG: 475800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475800 0 0 0 0 0 0 0 0 0 ENERGY: 475800 213.1504 695.8581 316.0828 50.4683 -22788.8644 1616.2917 5.0546 0.0000 4363.2684 -15528.6900 314.5021 -15510.1564 -15510.4691 315.0611 PRESSURE: 475850 0 0 0 0 0 0 0 0 0 GPRESSURE: 475850 0 0 0 0 0 0 0 0 0 PRESSAVG: 475850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475850 0 0 0 0 0 0 0 0 0 ENERGY: 475850 228.2526 703.8469 303.6459 38.6855 -22749.6938 1606.2620 4.5258 0.0000 4335.6050 -15528.8702 312.5082 -15510.3566 -15510.5703 316.4763 PRESSURE: 475900 0 0 0 0 0 0 0 0 0 GPRESSURE: 475900 0 0 0 0 0 0 0 0 0 PRESSAVG: 475900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475900 0 0 0 0 0 0 0 0 0 ENERGY: 475900 256.2270 692.0425 299.0654 36.3189 -22823.5232 1619.7893 4.8468 0.0000 4385.3358 -15529.8975 316.0927 -15511.7817 -15510.4836 313.4719 PRESSURE: 475950 0 0 0 0 0 0 0 0 0 GPRESSURE: 475950 0 0 0 0 0 0 0 0 0 PRESSAVG: 475950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475950 0 0 0 0 0 0 0 0 0 ENERGY: 475950 234.1234 705.3583 299.0322 41.5987 -22879.9675 1657.2061 4.2334 0.0000 4408.6621 -15529.7532 317.7741 -15511.5726 -15510.6837 316.6193 PRESSURE: 476000 0 0 0 0 0 0 0 0 0 GPRESSURE: 476000 0 0 0 0 0 0 0 0 0 PRESSAVG: 476000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476000 0 0 0 0 0 0 0 0 0 TIMING: 476000 CPU: 67615.4, 0.142394/step Wall: 67688.6, 0.142373/step, 0.94915 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 476000 205.5202 712.6949 307.3461 36.1971 -22671.8115 1501.4342 4.6896 0.0000 4375.1098 -15528.8195 315.3556 -15510.4919 -15510.5952 315.4049 PRESSURE: 476050 0 0 0 0 0 0 0 0 0 GPRESSURE: 476050 0 0 0 0 0 0 0 0 0 PRESSAVG: 476050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476050 0 0 0 0 0 0 0 0 0 ENERGY: 476050 252.5946 723.6953 317.9826 45.9503 -22776.6575 1597.1796 4.3873 0.0000 4306.9489 -15527.9189 310.4426 -15509.1240 -15510.6896 312.3539 PRESSURE: 476100 0 0 0 0 0 0 0 0 0 GPRESSURE: 476100 0 0 0 0 0 0 0 0 0 PRESSAVG: 476100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476100 0 0 0 0 0 0 0 0 0 ENERGY: 476100 234.2670 716.0475 305.8619 50.6190 -22759.5667 1558.8328 3.0128 0.0000 4362.4542 -15528.4713 314.4434 -15509.8551 -15510.5334 315.4434 PRESSURE: 476150 0 0 0 0 0 0 0 0 0 GPRESSURE: 476150 0 0 0 0 0 0 0 0 0 PRESSAVG: 476150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476150 0 0 0 0 0 0 0 0 0 ENERGY: 476150 230.2612 696.0737 298.3014 38.8727 -22841.2185 1637.4545 6.4889 0.0000 4404.3785 -15529.3876 317.4653 -15511.1717 -15510.1973 314.5314 PRESSURE: 476200 0 0 0 0 0 0 0 0 0 GPRESSURE: 476200 0 0 0 0 0 0 0 0 0 PRESSAVG: 476200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476200 0 0 0 0 0 0 0 0 0 ENERGY: 476200 246.8852 715.8697 297.0199 39.1488 -22641.6811 1476.1193 6.1068 0.0000 4332.3263 -15528.2052 312.2718 -15509.6050 -15510.3910 315.0927 PRESSURE: 476250 0 0 0 0 0 0 0 0 0 GPRESSURE: 476250 0 0 0 0 0 0 0 0 0 PRESSAVG: 476250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476250 0 0 0 0 0 0 0 0 0 ENERGY: 476250 224.6334 716.1505 310.4705 44.9330 -22783.9482 1565.7148 3.7988 0.0000 4390.3845 -15527.8628 316.4566 -15509.0421 -15510.4142 316.1684 PRESSURE: 476300 0 0 0 0 0 0 0 0 0 GPRESSURE: 476300 0 0 0 0 0 0 0 0 0 PRESSAVG: 476300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476300 0 0 0 0 0 0 0 0 0 ENERGY: 476300 236.3373 726.8034 294.5542 45.6647 -22895.3486 1660.9916 4.7845 0.0000 4397.0923 -15529.1207 316.9401 -15510.5680 -15510.6031 317.2961 PRESSURE: 476350 0 0 0 0 0 0 0 0 0 GPRESSURE: 476350 0 0 0 0 0 0 0 0 0 PRESSAVG: 476350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476350 0 0 0 0 0 0 0 0 0 ENERGY: 476350 230.7449 687.0481 325.8589 52.4612 -22760.3940 1541.9382 3.5619 0.0000 4389.1545 -15529.6263 316.3680 -15511.6002 -15510.1766 317.7683 PRESSURE: 476400 0 0 0 0 0 0 0 0 0 GPRESSURE: 476400 0 0 0 0 0 0 0 0 0 PRESSAVG: 476400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476400 0 0 0 0 0 0 0 0 0 ENERGY: 476400 222.9281 695.7802 330.8777 41.3340 -22897.4456 1656.0402 2.9222 0.0000 4416.8471 -15530.7161 318.3640 -15512.6629 -15511.2064 316.6891 PRESSURE: 476450 0 0 0 0 0 0 0 0 0 GPRESSURE: 476450 0 0 0 0 0 0 0 0 0 PRESSAVG: 476450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476450 0 0 0 0 0 0 0 0 0 ENERGY: 476450 240.8998 689.4732 320.6365 54.8103 -22992.2517 1723.5705 2.9357 0.0000 4429.2598 -15530.6658 319.2587 -15512.2079 -15510.8937 316.3762 PRESSURE: 476500 0 0 0 0 0 0 0 0 0 GPRESSURE: 476500 0 0 0 0 0 0 0 0 0 PRESSAVG: 476500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476500 0 0 0 0 0 0 0 0 0 TIMING: 476500 CPU: 67686.8, 0.142768/step Wall: 67760.3, 0.143412/step, 0.936161 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 476500 228.8935 713.8591 326.8683 49.4573 -22871.3693 1618.0841 6.2996 0.0000 4398.5075 -15529.3998 317.0421 -15510.5723 -15510.5489 317.1654 PRESSURE: 476550 0 0 0 0 0 0 0 0 0 GPRESSURE: 476550 0 0 0 0 0 0 0 0 0 PRESSAVG: 476550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476550 0 0 0 0 0 0 0 0 0 ENERGY: 476550 222.9923 743.9214 315.5896 45.6788 -22873.0478 1625.9370 9.0680 0.0000 4381.4069 -15528.4537 315.8095 -15509.0686 -15510.7936 316.7373 PRESSURE: 476600 0 0 0 0 0 0 0 0 0 GPRESSURE: 476600 0 0 0 0 0 0 0 0 0 PRESSAVG: 476600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476600 0 0 0 0 0 0 0 0 0 ENERGY: 476600 251.0634 702.0073 328.8109 42.7128 -22872.0130 1613.5874 3.7091 0.0000 4399.6856 -15530.4366 317.1271 -15512.0061 -15510.5165 314.8065 PRESSURE: 476650 0 0 0 0 0 0 0 0 0 GPRESSURE: 476650 0 0 0 0 0 0 0 0 0 PRESSAVG: 476650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476650 0 0 0 0 0 0 0 0 0 ENERGY: 476650 228.4136 733.3617 317.4088 44.3847 -22865.1365 1562.7891 4.5410 0.0000 4444.5961 -15529.6414 320.3642 -15510.9662 -15510.8414 316.7527 PRESSURE: 476700 0 0 0 0 0 0 0 0 0 GPRESSURE: 476700 0 0 0 0 0 0 0 0 0 PRESSAVG: 476700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476700 0 0 0 0 0 0 0 0 0 ENERGY: 476700 242.2652 755.2624 302.9979 39.7959 -22930.3764 1666.8146 3.2057 0.0000 4390.5471 -15529.4875 316.4684 -15510.8208 -15510.6493 318.0014 PRESSURE: 476750 0 0 0 0 0 0 0 0 0 GPRESSURE: 476750 0 0 0 0 0 0 0 0 0 PRESSAVG: 476750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476750 0 0 0 0 0 0 0 0 0 ENERGY: 476750 248.2878 713.9204 299.5523 41.3450 -22807.2855 1598.4784 5.3878 0.0000 4369.9638 -15530.3500 314.9847 -15512.1009 -15510.6857 313.7357 PRESSURE: 476800 0 0 0 0 0 0 0 0 0 GPRESSURE: 476800 0 0 0 0 0 0 0 0 0 PRESSAVG: 476800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476800 0 0 0 0 0 0 0 0 0 ENERGY: 476800 227.2570 684.2158 318.3176 37.1013 -22767.6213 1579.2811 1.9209 0.0000 4389.9608 -15529.5667 316.4261 -15510.9082 -15511.2379 314.8044 PRESSURE: 476850 0 0 0 0 0 0 0 0 0 GPRESSURE: 476850 0 0 0 0 0 0 0 0 0 PRESSAVG: 476850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476850 0 0 0 0 0 0 0 0 0 ENERGY: 476850 233.0260 725.2986 293.8657 39.3641 -22739.3240 1560.2440 5.6133 0.0000 4353.2641 -15528.6482 313.7810 -15509.6701 -15510.5002 316.7618 PRESSURE: 476900 0 0 0 0 0 0 0 0 0 GPRESSURE: 476900 0 0 0 0 0 0 0 0 0 PRESSAVG: 476900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476900 0 0 0 0 0 0 0 0 0 ENERGY: 476900 252.4174 691.6142 294.5132 43.9093 -22694.8863 1504.6656 0.4246 0.0000 4377.7879 -15529.5541 315.5487 -15510.8614 -15510.8431 313.8496 PRESSURE: 476950 0 0 0 0 0 0 0 0 0 GPRESSURE: 476950 0 0 0 0 0 0 0 0 0 PRESSAVG: 476950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476950 0 0 0 0 0 0 0 0 0 ENERGY: 476950 228.6167 724.0433 289.0397 44.2327 -22862.1692 1675.3603 4.6304 0.0000 4365.4203 -15530.8258 314.6572 -15512.4091 -15510.6011 313.8075 PRESSURE: 477000 0 0 0 0 0 0 0 0 0 GPRESSURE: 477000 0 0 0 0 0 0 0 0 0 PRESSAVG: 477000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477000 0 0 0 0 0 0 0 0 0 TIMING: 477000 CPU: 67758.2, 0.142756/step Wall: 67831.7, 0.142742/step, 0.911961 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 477000 253.5541 707.8669 302.2126 45.0151 -22797.6539 1565.9489 4.2778 0.0000 4388.2671 -15530.5115 316.3040 -15511.9736 -15510.9125 315.8553 PRESSURE: 477050 0 0 0 0 0 0 0 0 0 GPRESSURE: 477050 0 0 0 0 0 0 0 0 0 PRESSAVG: 477050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477050 0 0 0 0 0 0 0 0 0 ENERGY: 477050 266.2645 685.1576 304.6187 47.6999 -22871.1574 1678.1727 3.1690 0.0000 4358.8823 -15527.1926 314.1860 -15507.5838 -15510.4567 315.2112 PRESSURE: 477100 0 0 0 0 0 0 0 0 0 GPRESSURE: 477100 0 0 0 0 0 0 0 0 0 PRESSAVG: 477100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477100 0 0 0 0 0 0 0 0 0 ENERGY: 477100 233.8276 726.8283 299.2714 45.3942 -22834.6754 1644.1393 1.2111 0.0000 4354.4533 -15529.5503 313.8667 -15511.0076 -15510.1788 314.8665 PRESSURE: 477150 0 0 0 0 0 0 0 0 0 GPRESSURE: 477150 0 0 0 0 0 0 0 0 0 PRESSAVG: 477150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477150 0 0 0 0 0 0 0 0 0 ENERGY: 477150 245.2688 717.9148 303.8311 43.7030 -22668.1140 1542.0951 4.4198 0.0000 4283.8667 -15527.0148 308.7789 -15507.8537 -15510.0716 314.3792 PRESSURE: 477200 0 0 0 0 0 0 0 0 0 GPRESSURE: 477200 0 0 0 0 0 0 0 0 0 PRESSAVG: 477200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477200 0 0 0 0 0 0 0 0 0 ENERGY: 477200 252.3721 704.7919 298.2386 38.5249 -22767.4578 1565.5617 8.0984 0.0000 4370.4781 -15529.3921 315.0218 -15510.8895 -15510.8346 313.3685 PRESSURE: 477250 0 0 0 0 0 0 0 0 0 GPRESSURE: 477250 0 0 0 0 0 0 0 0 0 PRESSAVG: 477250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477250 0 0 0 0 0 0 0 0 0 ENERGY: 477250 252.6496 709.2001 298.1866 42.7226 -22778.2068 1629.4532 8.0465 0.0000 4309.7369 -15528.2114 310.6436 -15509.4244 -15510.4415 315.4327 PRESSURE: 477300 0 0 0 0 0 0 0 0 0 GPRESSURE: 477300 0 0 0 0 0 0 0 0 0 PRESSAVG: 477300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477300 0 0 0 0 0 0 0 0 0 ENERGY: 477300 212.8327 718.6551 290.4654 42.5616 -22778.7159 1617.3821 8.8117 0.0000 4358.8595 -15529.1478 314.1843 -15510.7029 -15510.3575 314.7300 PRESSURE: 477350 0 0 0 0 0 0 0 0 0 GPRESSURE: 477350 0 0 0 0 0 0 0 0 0 PRESSAVG: 477350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477350 0 0 0 0 0 0 0 0 0 ENERGY: 477350 242.6162 699.6071 295.0809 43.3529 -22821.1929 1655.7689 5.0706 0.0000 4351.2103 -15528.4860 313.6330 -15509.6761 -15510.6823 315.7730 PRESSURE: 477400 0 0 0 0 0 0 0 0 0 GPRESSURE: 477400 0 0 0 0 0 0 0 0 0 PRESSAVG: 477400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477400 0 0 0 0 0 0 0 0 0 ENERGY: 477400 244.5949 758.1128 298.7629 43.0901 -22740.2968 1630.4044 4.2211 0.0000 4234.1672 -15526.9433 305.1966 -15507.8145 -15510.1179 312.5580 PRESSURE: 477450 0 0 0 0 0 0 0 0 0 GPRESSURE: 477450 0 0 0 0 0 0 0 0 0 PRESSAVG: 477450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477450 0 0 0 0 0 0 0 0 0 ENERGY: 477450 251.9345 681.6405 300.6608 36.0739 -22794.2841 1610.2894 5.3450 0.0000 4378.2056 -15530.1345 315.5788 -15511.8026 -15510.8038 314.4427 PRESSURE: 477500 0 0 0 0 0 0 0 0 0 GPRESSURE: 477500 0 0 0 0 0 0 0 0 0 PRESSAVG: 477500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477500 0 0 0 0 0 0 0 0 0 TIMING: 477500 CPU: 67829.3, 0.142294/step Wall: 67902.9, 0.142274/step, 0.88921 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 477500 248.6728 687.3571 297.4376 43.1805 -22644.9045 1511.7413 5.7252 0.0000 4321.6199 -15529.1701 311.5001 -15510.6213 -15510.3463 313.5833 PRESSURE: 477550 0 0 0 0 0 0 0 0 0 GPRESSURE: 477550 0 0 0 0 0 0 0 0 0 PRESSAVG: 477550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477550 0 0 0 0 0 0 0 0 0 ENERGY: 477550 244.7028 719.4621 298.2032 38.5518 -22742.6216 1571.6912 4.5480 0.0000 4335.8659 -15529.5966 312.5270 -15511.0147 -15511.0832 312.1003 PRESSURE: 477600 0 0 0 0 0 0 0 0 0 GPRESSURE: 477600 0 0 0 0 0 0 0 0 0 PRESSAVG: 477600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477600 0 0 0 0 0 0 0 0 0 ENERGY: 477600 230.2467 728.4784 296.6740 37.2988 -22784.1474 1609.8699 4.1598 0.0000 4347.6873 -15529.7324 313.3790 -15511.3798 -15510.6173 315.6712 PRESSURE: 477650 0 0 0 0 0 0 0 0 0 GPRESSURE: 477650 0 0 0 0 0 0 0 0 0 PRESSAVG: 477650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477650 0 0 0 0 0 0 0 0 0 ENERGY: 477650 239.2601 680.5509 296.9123 36.0063 -22869.5466 1628.6206 8.9025 0.0000 4449.1297 -15530.1641 320.6910 -15511.8018 -15511.0804 315.4197 PRESSURE: 477700 0 0 0 0 0 0 0 0 0 GPRESSURE: 477700 0 0 0 0 0 0 0 0 0 PRESSAVG: 477700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477700 0 0 0 0 0 0 0 0 0 ENERGY: 477700 244.9984 732.2194 303.8280 48.5105 -22819.4984 1607.8004 5.8522 0.0000 4346.6497 -15529.6398 313.3043 -15511.1562 -15510.4585 316.0872 PRESSURE: 477750 0 0 0 0 0 0 0 0 0 GPRESSURE: 477750 0 0 0 0 0 0 0 0 0 PRESSAVG: 477750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477750 0 0 0 0 0 0 0 0 0 ENERGY: 477750 253.8283 711.1887 313.2285 46.0869 -22780.5091 1571.5731 3.2720 0.0000 4352.8922 -15528.4393 313.7542 -15509.5363 -15510.3048 314.7309 PRESSURE: 477800 0 0 0 0 0 0 0 0 0 GPRESSURE: 477800 0 0 0 0 0 0 0 0 0 PRESSAVG: 477800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477800 0 0 0 0 0 0 0 0 0 ENERGY: 477800 253.1020 718.0608 303.4780 44.2291 -22869.5353 1676.1739 4.2547 0.0000 4341.2774 -15528.9594 312.9170 -15510.2391 -15510.2554 315.2192 PRESSURE: 477850 0 0 0 0 0 0 0 0 0 GPRESSURE: 477850 0 0 0 0 0 0 0 0 0 PRESSAVG: 477850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477850 0 0 0 0 0 0 0 0 0 ENERGY: 477850 236.8111 719.7207 306.9885 42.9596 -22793.4632 1601.7466 5.2390 0.0000 4350.4207 -15529.5770 313.5761 -15511.1043 -15510.3207 314.6055 PRESSURE: 477900 0 0 0 0 0 0 0 0 0 GPRESSURE: 477900 0 0 0 0 0 0 0 0 0 PRESSAVG: 477900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477900 0 0 0 0 0 0 0 0 0 ENERGY: 477900 263.5172 696.8430 305.3648 39.1393 -22714.8550 1567.1847 1.9812 0.0000 4313.0766 -15527.7482 310.8843 -15508.7728 -15510.5511 313.4732 PRESSURE: 477950 0 0 0 0 0 0 0 0 0 GPRESSURE: 477950 0 0 0 0 0 0 0 0 0 PRESSAVG: 477950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477950 0 0 0 0 0 0 0 0 0 ENERGY: 477950 241.5653 699.4289 289.4059 36.1922 -22823.2273 1590.0530 1.9654 0.0000 4434.2793 -15530.3373 319.6205 -15512.1978 -15510.8121 314.6221 PRESSURE: 478000 0 0 0 0 0 0 0 0 0 GPRESSURE: 478000 0 0 0 0 0 0 0 0 0 PRESSAVG: 478000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478000 0 0 0 0 0 0 0 0 0 TIMING: 478000 CPU: 67900.2, 0.141872/step Wall: 67973.8, 0.141853/step, 0.86688 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 478000 213.3150 729.2812 295.9813 42.2971 -22899.9748 1603.0369 3.0847 0.0000 4482.2027 -15530.7758 323.0748 -15512.5602 -15510.7550 318.9247 PRESSURE: 478050 0 0 0 0 0 0 0 0 0 GPRESSURE: 478050 0 0 0 0 0 0 0 0 0 PRESSAVG: 478050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478050 0 0 0 0 0 0 0 0 0 ENERGY: 478050 244.2400 728.9553 297.5226 44.3839 -22833.4303 1627.4251 3.0096 0.0000 4360.1092 -15527.7846 314.2744 -15508.9142 -15510.1088 316.1005 PRESSURE: 478100 0 0 0 0 0 0 0 0 0 GPRESSURE: 478100 0 0 0 0 0 0 0 0 0 PRESSAVG: 478100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478100 0 0 0 0 0 0 0 0 0 ENERGY: 478100 240.0946 675.9219 308.6622 43.1537 -22900.9524 1618.2213 4.1044 0.0000 4480.5117 -15530.2825 322.9530 -15512.0517 -15510.8176 315.9028 PRESSURE: 478150 0 0 0 0 0 0 0 0 0 GPRESSURE: 478150 0 0 0 0 0 0 0 0 0 PRESSAVG: 478150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478150 0 0 0 0 0 0 0 0 0 ENERGY: 478150 240.1524 707.0617 297.4459 38.6191 -22790.0126 1666.6781 5.0295 0.0000 4306.3693 -15528.6567 310.4009 -15509.9151 -15510.4455 315.9278 PRESSURE: 478200 0 0 0 0 0 0 0 0 0 GPRESSURE: 478200 0 0 0 0 0 0 0 0 0 PRESSAVG: 478200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478200 0 0 0 0 0 0 0 0 0 ENERGY: 478200 249.1220 713.5341 296.3548 41.5931 -22688.5530 1516.2640 5.4211 0.0000 4337.0076 -15529.2562 312.6093 -15510.8760 -15510.2226 313.4867 PRESSURE: 478250 0 0 0 0 0 0 0 0 0 GPRESSURE: 478250 0 0 0 0 0 0 0 0 0 PRESSAVG: 478250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478250 0 0 0 0 0 0 0 0 0 ENERGY: 478250 260.2355 713.8540 317.4698 45.7661 -22846.0698 1647.0539 4.3132 0.0000 4330.1014 -15527.2759 312.1115 -15507.9776 -15510.7597 313.0420 PRESSURE: 478300 0 0 0 0 0 0 0 0 0 GPRESSURE: 478300 0 0 0 0 0 0 0 0 0 PRESSAVG: 478300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478300 0 0 0 0 0 0 0 0 0 ENERGY: 478300 232.4689 699.8603 311.6358 47.8703 -22763.6596 1520.8574 4.3933 0.0000 4416.6347 -15529.9388 318.3487 -15511.7982 -15510.5391 316.6150 PRESSURE: 478350 0 0 0 0 0 0 0 0 0 GPRESSURE: 478350 0 0 0 0 0 0 0 0 0 PRESSAVG: 478350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478350 0 0 0 0 0 0 0 0 0 ENERGY: 478350 242.7110 710.6615 295.9885 43.5434 -22736.9140 1567.8169 2.0262 0.0000 4345.7613 -15528.4053 313.2402 -15509.8317 -15510.0382 312.8518 PRESSURE: 478400 0 0 0 0 0 0 0 0 0 GPRESSURE: 478400 0 0 0 0 0 0 0 0 0 PRESSAVG: 478400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478400 0 0 0 0 0 0 0 0 0 ENERGY: 478400 245.9394 704.4562 300.1800 35.6086 -22729.5929 1545.8842 2.9089 0.0000 4364.8062 -15529.8093 314.6130 -15511.5527 -15510.8738 311.8272 PRESSURE: 478450 0 0 0 0 0 0 0 0 0 GPRESSURE: 478450 0 0 0 0 0 0 0 0 0 PRESSAVG: 478450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478450 0 0 0 0 0 0 0 0 0 ENERGY: 478450 235.0236 669.3360 315.0539 35.8100 -22839.9068 1664.3979 6.8346 0.0000 4382.4172 -15531.0336 315.8824 -15513.0919 -15511.0873 312.4746 PRESSURE: 478500 0 0 0 0 0 0 0 0 0 GPRESSURE: 478500 0 0 0 0 0 0 0 0 0 PRESSAVG: 478500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478500 0 0 0 0 0 0 0 0 0 TIMING: 478500 CPU: 67971.3, 0.142126/step Wall: 68045.2, 0.142765/step, 0.852625 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 478500 239.5131 739.3281 297.7621 38.9775 -22805.1622 1582.6607 3.4205 0.0000 4376.1294 -15527.3708 315.4291 -15508.1223 -15510.6270 314.6286 PRESSURE: 478550 0 0 0 0 0 0 0 0 0 GPRESSURE: 478550 0 0 0 0 0 0 0 0 0 PRESSAVG: 478550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478550 0 0 0 0 0 0 0 0 0 ENERGY: 478550 245.3662 707.2286 284.1387 45.0411 -22851.6845 1636.7709 2.9023 0.0000 4400.5197 -15529.7170 317.1872 -15511.1234 -15510.6898 317.3451 PRESSURE: 478600 0 0 0 0 0 0 0 0 0 GPRESSURE: 478600 0 0 0 0 0 0 0 0 0 PRESSAVG: 478600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478600 0 0 0 0 0 0 0 0 0 ENERGY: 478600 245.8891 704.7070 289.0496 40.8939 -22733.4310 1549.6513 1.7525 0.0000 4372.6799 -15528.8078 315.1805 -15510.0213 -15510.6337 314.7853 PRESSURE: 478650 0 0 0 0 0 0 0 0 0 GPRESSURE: 478650 0 0 0 0 0 0 0 0 0 PRESSAVG: 478650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478650 0 0 0 0 0 0 0 0 0 ENERGY: 478650 227.7377 727.6730 302.7160 43.2594 -22649.2229 1478.8144 3.7958 0.0000 4336.4996 -15528.7269 312.5726 -15509.9089 -15510.6329 313.6740 PRESSURE: 478700 0 0 0 0 0 0 0 0 0 GPRESSURE: 478700 0 0 0 0 0 0 0 0 0 PRESSAVG: 478700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478700 0 0 0 0 0 0 0 0 0 ENERGY: 478700 251.2978 709.9958 287.0866 45.7516 -22798.2264 1574.2500 4.9954 0.0000 4394.1385 -15530.7108 316.7272 -15512.3202 -15510.6593 312.0271 PRESSURE: 478750 0 0 0 0 0 0 0 0 0 GPRESSURE: 478750 0 0 0 0 0 0 0 0 0 PRESSAVG: 478750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478750 0 0 0 0 0 0 0 0 0 ENERGY: 478750 250.0763 726.1807 293.9421 42.5794 -22849.1947 1577.0449 2.1598 0.0000 4428.3144 -15528.8970 319.1906 -15509.7238 -15510.6416 317.7044 PRESSURE: 478800 0 0 0 0 0 0 0 0 0 GPRESSURE: 478800 0 0 0 0 0 0 0 0 0 PRESSAVG: 478800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478800 0 0 0 0 0 0 0 0 0 ENERGY: 478800 232.5687 716.9097 299.2425 46.9435 -22877.9266 1638.8755 4.3265 0.0000 4409.2644 -15529.7958 317.8175 -15510.8553 -15511.0529 317.7139 PRESSURE: 478850 0 0 0 0 0 0 0 0 0 GPRESSURE: 478850 0 0 0 0 0 0 0 0 0 PRESSAVG: 478850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478850 0 0 0 0 0 0 0 0 0 ENERGY: 478850 249.4100 738.9909 281.9109 39.0469 -22817.1500 1623.3432 3.4736 0.0000 4353.0684 -15527.9060 313.7669 -15508.5541 -15510.7711 314.5896 PRESSURE: 478900 0 0 0 0 0 0 0 0 0 GPRESSURE: 478900 0 0 0 0 0 0 0 0 0 PRESSAVG: 478900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478900 0 0 0 0 0 0 0 0 0 ENERGY: 478900 249.9349 697.4105 294.5553 46.7538 -22821.3652 1584.4952 3.0635 0.0000 4415.1034 -15530.0484 318.2384 -15511.5114 -15511.0310 315.9993 PRESSURE: 478950 0 0 0 0 0 0 0 0 0 GPRESSURE: 478950 0 0 0 0 0 0 0 0 0 PRESSAVG: 478950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478950 0 0 0 0 0 0 0 0 0 ENERGY: 478950 240.6459 720.6949 298.0250 41.0074 -22714.6155 1523.2566 4.8150 0.0000 4357.3848 -15528.7859 314.0780 -15509.8242 -15510.4217 313.6980 PRESSURE: 479000 0 0 0 0 0 0 0 0 0 GPRESSURE: 479000 0 0 0 0 0 0 0 0 0 PRESSAVG: 479000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479000 0 0 0 0 0 0 0 0 0 TIMING: 479000 CPU: 68042.5, 0.142398/step Wall: 68116.4, 0.142378/step, 0.830539 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 479000 227.9464 704.0968 312.0696 46.7305 -22833.6475 1561.9775 3.4094 0.0000 4445.7006 -15531.7166 320.4438 -15513.6266 -15510.7544 316.3033 PRESSURE: 479050 0 0 0 0 0 0 0 0 0 GPRESSURE: 479050 0 0 0 0 0 0 0 0 0 PRESSAVG: 479050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479050 0 0 0 0 0 0 0 0 0 ENERGY: 479050 217.7431 769.9051 305.2443 39.8655 -22785.7516 1553.3090 6.5832 0.0000 4364.8541 -15528.2473 314.6164 -15509.0649 -15510.4638 317.4535 PRESSURE: 479100 0 0 0 0 0 0 0 0 0 GPRESSURE: 479100 0 0 0 0 0 0 0 0 0 PRESSAVG: 479100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479100 0 0 0 0 0 0 0 0 0 ENERGY: 479100 253.1367 685.8136 301.2662 47.7422 -22833.1380 1614.3101 3.7285 0.0000 4398.3653 -15528.7753 317.0319 -15510.0870 -15510.1857 315.4291 PRESSURE: 479150 0 0 0 0 0 0 0 0 0 GPRESSURE: 479150 0 0 0 0 0 0 0 0 0 PRESSAVG: 479150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479150 0 0 0 0 0 0 0 0 0 ENERGY: 479150 244.1338 711.1529 292.3230 39.4513 -22967.3575 1692.4213 7.3393 0.0000 4449.9977 -15530.5381 320.7535 -15511.9598 -15511.0295 315.8798 PRESSURE: 479200 0 0 0 0 0 0 0 0 0 GPRESSURE: 479200 0 0 0 0 0 0 0 0 0 PRESSAVG: 479200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479200 0 0 0 0 0 0 0 0 0 ENERGY: 479200 236.5388 734.5533 305.5750 40.5441 -22812.0323 1603.3411 2.2422 0.0000 4360.7741 -15528.4636 314.3223 -15509.2892 -15510.4402 316.3584 PRESSURE: 479250 0 0 0 0 0 0 0 0 0 GPRESSURE: 479250 0 0 0 0 0 0 0 0 0 PRESSAVG: 479250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479250 0 0 0 0 0 0 0 0 0 ENERGY: 479250 234.3028 720.3826 310.3909 43.3428 -22743.3189 1607.8726 1.7799 0.0000 4296.5381 -15528.7091 309.6922 -15509.7906 -15510.2176 314.5227 PRESSURE: 479300 0 0 0 0 0 0 0 0 0 GPRESSURE: 479300 0 0 0 0 0 0 0 0 0 PRESSAVG: 479300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479300 0 0 0 0 0 0 0 0 0 ENERGY: 479300 225.9129 740.3165 316.8077 42.6715 -22837.8017 1590.4578 4.8893 0.0000 4387.6261 -15529.1198 316.2578 -15510.3200 -15510.6317 315.7350 PRESSURE: 479350 0 0 0 0 0 0 0 0 0 GPRESSURE: 479350 0 0 0 0 0 0 0 0 0 PRESSAVG: 479350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479350 0 0 0 0 0 0 0 0 0 ENERGY: 479350 242.3913 725.2931 302.6683 36.2953 -22788.0475 1552.3415 5.3166 0.0000 4393.2997 -15530.4417 316.6668 -15512.0528 -15510.4024 316.6630 PRESSURE: 479400 0 0 0 0 0 0 0 0 0 GPRESSURE: 479400 0 0 0 0 0 0 0 0 0 PRESSAVG: 479400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479400 0 0 0 0 0 0 0 0 0 ENERGY: 479400 250.2973 735.5407 288.1945 43.3705 -22824.7364 1606.9264 3.0117 0.0000 4369.2421 -15528.1531 314.9327 -15508.9468 -15510.4663 314.5518 PRESSURE: 479450 0 0 0 0 0 0 0 0 0 GPRESSURE: 479450 0 0 0 0 0 0 0 0 0 PRESSAVG: 479450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479450 0 0 0 0 0 0 0 0 0 ENERGY: 479450 222.3946 738.8731 287.7615 44.0450 -22806.1196 1573.8077 5.9387 0.0000 4403.4647 -15529.8344 317.3994 -15511.0818 -15510.6970 315.0426 PRESSURE: 479500 0 0 0 0 0 0 0 0 0 GPRESSURE: 479500 0 0 0 0 0 0 0 0 0 PRESSAVG: 479500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479500 0 0 0 0 0 0 0 0 0 TIMING: 479500 CPU: 68113.7, 0.14235/step Wall: 68187.5, 0.142333/step, 0.810508 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 479500 244.3194 714.4182 314.3623 40.2755 -22645.2097 1475.8337 4.9426 0.0000 4322.6069 -15528.4511 311.5713 -15509.2917 -15510.6415 313.1551 PRESSURE: 479550 0 0 0 0 0 0 0 0 0 GPRESSURE: 479550 0 0 0 0 0 0 0 0 0 PRESSAVG: 479550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479550 0 0 0 0 0 0 0 0 0 ENERGY: 479550 232.9071 713.4098 287.3969 40.5355 -22800.6492 1576.3481 4.2270 0.0000 4415.0418 -15530.7829 318.2339 -15512.0685 -15510.7094 316.5078 PRESSURE: 479600 0 0 0 0 0 0 0 0 0 GPRESSURE: 479600 0 0 0 0 0 0 0 0 0 PRESSAVG: 479600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479600 0 0 0 0 0 0 0 0 0 ENERGY: 479600 245.1315 701.5756 306.3386 41.7438 -22876.2657 1657.7576 1.1735 0.0000 4392.6256 -15529.9195 316.6182 -15510.9414 -15510.6449 315.2686 PRESSURE: 479650 0 0 0 0 0 0 0 0 0 GPRESSURE: 479650 0 0 0 0 0 0 0 0 0 PRESSAVG: 479650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479650 0 0 0 0 0 0 0 0 0 ENERGY: 479650 229.9276 692.0922 306.0263 42.1268 -22804.5420 1559.1091 3.1832 0.0000 4440.4574 -15531.6195 320.0659 -15513.4462 -15510.3794 318.4398 PRESSURE: 479700 0 0 0 0 0 0 0 0 0 GPRESSURE: 479700 0 0 0 0 0 0 0 0 0 PRESSAVG: 479700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479700 0 0 0 0 0 0 0 0 0 ENERGY: 479700 238.2458 720.0546 301.8686 39.1963 -22743.0671 1541.0446 2.5925 0.0000 4369.5661 -15530.4986 314.9561 -15512.1222 -15510.3043 315.7175 PRESSURE: 479750 0 0 0 0 0 0 0 0 0 GPRESSURE: 479750 0 0 0 0 0 0 0 0 0 PRESSAVG: 479750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479750 0 0 0 0 0 0 0 0 0 ENERGY: 479750 264.1093 737.3305 305.9119 39.8616 -22887.1812 1677.7452 2.2291 0.0000 4331.2485 -15528.7452 312.1941 -15509.4817 -15510.8496 315.1718 PRESSURE: 479800 0 0 0 0 0 0 0 0 0 GPRESSURE: 479800 0 0 0 0 0 0 0 0 0 PRESSAVG: 479800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479800 0 0 0 0 0 0 0 0 0 ENERGY: 479800 208.1174 715.9287 306.1335 49.6614 -22860.5490 1627.0117 6.2945 0.0000 4416.8632 -15530.5387 318.3652 -15512.0906 -15510.6614 314.5558 PRESSURE: 479850 0 0 0 0 0 0 0 0 0 GPRESSURE: 479850 0 0 0 0 0 0 0 0 0 PRESSAVG: 479850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479850 0 0 0 0 0 0 0 0 0 ENERGY: 479850 251.2184 714.5730 309.5710 45.5806 -22695.0790 1500.9006 4.0640 0.0000 4339.8497 -15529.3217 312.8141 -15510.9911 -15509.9650 314.0043 PRESSURE: 479900 0 0 0 0 0 0 0 0 0 GPRESSURE: 479900 0 0 0 0 0 0 0 0 0 PRESSAVG: 479900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479900 0 0 0 0 0 0 0 0 0 ENERGY: 479900 245.4882 714.8959 303.7277 42.9665 -22744.0401 1601.3487 4.7842 0.0000 4301.1199 -15529.7090 310.0225 -15511.6064 -15510.5359 311.5064 PRESSURE: 479950 0 0 0 0 0 0 0 0 0 GPRESSURE: 479950 0 0 0 0 0 0 0 0 0 PRESSAVG: 479950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479950 0 0 0 0 0 0 0 0 0 ENERGY: 479950 233.0290 744.8066 292.3615 45.0951 -22714.3479 1540.0245 1.9031 0.0000 4328.4789 -15528.6492 311.9945 -15510.1052 -15510.6978 311.2288 PRESSURE: 480000 0 0 0 0 0 0 0 0 0 GPRESSURE: 480000 0 0 0 0 0 0 0 0 0 PRESSAVG: 480000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480000 0 0 0 0 0 0 0 0 0 TIMING: 480000 CPU: 68184.8, 0.142172/step Wall: 68258.6, 0.142151/step, 0.789728 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 480000 245.8846 672.2548 293.1160 47.1971 -22686.3270 1552.2761 2.5106 0.0000 4342.7277 -15530.3602 313.0216 -15512.3012 -15510.8301 312.9736 PRESSURE: 480050 0 0 0 0 0 0 0 0 0 GPRESSURE: 480050 0 0 0 0 0 0 0 0 0 PRESSAVG: 480050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480050 0 0 0 0 0 0 0 0 0 ENERGY: 480050 233.4165 681.9917 284.2831 42.9337 -22708.0886 1508.6838 2.0675 0.0000 4424.7372 -15529.9753 318.9328 -15511.9214 -15510.6098 314.1158 PRESSURE: 480100 0 0 0 0 0 0 0 0 0 GPRESSURE: 480100 0 0 0 0 0 0 0 0 0 PRESSAVG: 480100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480100 0 0 0 0 0 0 0 0 0 ENERGY: 480100 236.5281 701.7894 286.9470 46.4171 -22685.5762 1506.1891 3.1851 0.0000 4375.8680 -15528.6524 315.4103 -15510.0740 -15510.5741 314.6049 PRESSURE: 480150 0 0 0 0 0 0 0 0 0 GPRESSURE: 480150 0 0 0 0 0 0 0 0 0 PRESSAVG: 480150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480150 0 0 0 0 0 0 0 0 0 ENERGY: 480150 239.5741 683.4839 308.3230 42.4628 -22918.7871 1705.0201 5.6350 0.0000 4405.4459 -15528.8423 317.5423 -15510.1765 -15511.0125 314.0184 PRESSURE: 480200 0 0 0 0 0 0 0 0 0 GPRESSURE: 480200 0 0 0 0 0 0 0 0 0 PRESSAVG: 480200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480200 0 0 0 0 0 0 0 0 0 ENERGY: 480200 253.0600 672.8083 315.0392 36.8490 -22857.9255 1590.1830 3.5909 0.0000 4455.4171 -15530.9780 321.1442 -15513.3002 -15510.4705 316.9366 PRESSURE: 480250 0 0 0 0 0 0 0 0 0 GPRESSURE: 480250 0 0 0 0 0 0 0 0 0 PRESSAVG: 480250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480250 0 0 0 0 0 0 0 0 0 ENERGY: 480250 237.3641 709.2528 321.4396 39.9350 -22832.7818 1644.0425 0.9996 0.0000 4351.2327 -15528.5154 313.6346 -15510.0462 -15509.9798 315.4730 PRESSURE: 480300 0 0 0 0 0 0 0 0 0 GPRESSURE: 480300 0 0 0 0 0 0 0 0 0 PRESSAVG: 480300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480300 0 0 0 0 0 0 0 0 0 ENERGY: 480300 215.1819 707.4070 306.3479 45.8016 -22727.2207 1565.9793 3.3536 0.0000 4353.3947 -15529.7547 313.7904 -15511.7334 -15510.6290 316.4719 PRESSURE: 480350 0 0 0 0 0 0 0 0 0 GPRESSURE: 480350 0 0 0 0 0 0 0 0 0 PRESSAVG: 480350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480350 0 0 0 0 0 0 0 0 0 ENERGY: 480350 227.4124 709.0187 292.4086 44.4751 -22776.4621 1579.5636 1.5326 0.0000 4392.1809 -15529.8702 316.5861 -15511.7908 -15510.8880 314.2839 PRESSURE: 480400 0 0 0 0 0 0 0 0 0 GPRESSURE: 480400 0 0 0 0 0 0 0 0 0 PRESSAVG: 480400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480400 0 0 0 0 0 0 0 0 0 ENERGY: 480400 217.1185 698.1013 289.9492 36.7399 -22878.5026 1688.2713 7.3439 0.0000 4410.5383 -15530.4402 317.9093 -15512.6478 -15510.6823 316.5013 PRESSURE: 480450 0 0 0 0 0 0 0 0 0 GPRESSURE: 480450 0 0 0 0 0 0 0 0 0 PRESSAVG: 480450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480450 0 0 0 0 0 0 0 0 0 ENERGY: 480450 223.8299 717.9225 304.7675 42.3386 -22745.8076 1588.3740 8.1876 0.0000 4331.7119 -15528.6755 312.2275 -15510.3383 -15510.6447 314.7972 PRESSURE: 480500 0 0 0 0 0 0 0 0 0 GPRESSURE: 480500 0 0 0 0 0 0 0 0 0 PRESSAVG: 480500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480500 0 0 0 0 0 0 0 0 0 TIMING: 480500 CPU: 68256.2, 0.142806/step Wall: 68330.3, 0.143431/step, 0.776918 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 480500 240.1558 717.2839 308.8090 34.0017 -22688.8340 1527.8258 3.9920 0.0000 4327.9524 -15528.8134 311.9566 -15510.7155 -15510.3792 313.3325 PRESSURE: 480550 0 0 0 0 0 0 0 0 0 GPRESSURE: 480550 0 0 0 0 0 0 0 0 0 PRESSAVG: 480550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480550 0 0 0 0 0 0 0 0 0 ENERGY: 480550 243.9193 703.9903 297.0669 42.7126 -22881.0412 1694.6900 4.5113 0.0000 4366.0327 -15528.1182 314.7014 -15509.4033 -15510.9839 311.0509 PRESSURE: 480600 0 0 0 0 0 0 0 0 0 GPRESSURE: 480600 0 0 0 0 0 0 0 0 0 PRESSAVG: 480600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480600 0 0 0 0 0 0 0 0 0 ENERGY: 480600 250.6442 709.9079 292.7964 33.9819 -22691.9413 1492.9155 2.1415 0.0000 4378.8514 -15530.7024 315.6253 -15512.9607 -15510.6334 315.2326 PRESSURE: 480650 0 0 0 0 0 0 0 0 0 GPRESSURE: 480650 0 0 0 0 0 0 0 0 0 PRESSAVG: 480650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480650 0 0 0 0 0 0 0 0 0 ENERGY: 480650 233.7322 711.3498 285.2686 43.1886 -22736.5137 1532.4615 3.2589 0.0000 4399.3009 -15527.9531 317.0993 -15509.4122 -15510.5660 315.7817 PRESSURE: 480700 0 0 0 0 0 0 0 0 0 GPRESSURE: 480700 0 0 0 0 0 0 0 0 0 PRESSAVG: 480700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480700 0 0 0 0 0 0 0 0 0 ENERGY: 480700 270.8768 713.2456 285.8024 42.4447 -22817.6990 1595.9049 3.3231 0.0000 4378.0144 -15528.0871 315.5650 -15509.4987 -15511.0208 314.1184 PRESSURE: 480750 0 0 0 0 0 0 0 0 0 GPRESSURE: 480750 0 0 0 0 0 0 0 0 0 PRESSAVG: 480750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480750 0 0 0 0 0 0 0 0 0 ENERGY: 480750 228.7643 697.7503 299.2542 38.6059 -22730.8147 1502.2745 1.6399 0.0000 4432.8362 -15529.6893 319.5165 -15511.8579 -15510.5329 314.5336 PRESSURE: 480800 0 0 0 0 0 0 0 0 0 GPRESSURE: 480800 0 0 0 0 0 0 0 0 0 PRESSAVG: 480800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480800 0 0 0 0 0 0 0 0 0 ENERGY: 480800 241.6343 702.0280 317.1958 41.1503 -22758.0515 1555.5251 5.7716 0.0000 4366.2470 -15528.4994 314.7168 -15510.3038 -15510.3782 312.7393 PRESSURE: 480850 0 0 0 0 0 0 0 0 0 GPRESSURE: 480850 0 0 0 0 0 0 0 0 0 PRESSAVG: 480850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480850 0 0 0 0 0 0 0 0 0 ENERGY: 480850 235.4339 719.4894 297.1679 48.3333 -22941.8183 1711.0238 3.4548 0.0000 4398.4098 -15528.5055 317.0351 -15509.9268 -15510.6738 315.7169 PRESSURE: 480900 0 0 0 0 0 0 0 0 0 GPRESSURE: 480900 0 0 0 0 0 0 0 0 0 PRESSAVG: 480900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480900 0 0 0 0 0 0 0 0 0 ENERGY: 480900 227.3452 706.5165 307.4111 45.3142 -22775.9945 1546.2314 1.9806 0.0000 4412.1409 -15529.0546 318.0248 -15510.9760 -15510.2176 316.0214 PRESSURE: 480950 0 0 0 0 0 0 0 0 0 GPRESSURE: 480950 0 0 0 0 0 0 0 0 0 PRESSAVG: 480950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480950 0 0 0 0 0 0 0 0 0 ENERGY: 480950 229.6854 703.3482 304.9809 41.6848 -22657.7536 1515.8995 4.4690 0.0000 4328.9310 -15528.7548 312.0271 -15510.8638 -15509.9951 313.8586 PRESSURE: 481000 0 0 0 0 0 0 0 0 0 GPRESSURE: 481000 0 0 0 0 0 0 0 0 0 PRESSAVG: 481000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481000 0 0 0 0 0 0 0 0 0 TIMING: 481000 CPU: 68327.1, 0.141774/step Wall: 68401.2, 0.141753/step, 0.748141 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 481000 223.8246 699.0701 296.3260 43.5222 -22816.7609 1656.8649 2.8947 0.0000 4364.8323 -15529.4261 314.6148 -15511.4592 -15510.6068 312.5691 PRESSURE: 481050 0 0 0 0 0 0 0 0 0 GPRESSURE: 481050 0 0 0 0 0 0 0 0 0 PRESSAVG: 481050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481050 0 0 0 0 0 0 0 0 0 ENERGY: 481050 229.6033 742.4624 291.8042 43.2348 -22969.3568 1701.9152 3.5753 0.0000 4427.6405 -15529.1212 319.1420 -15511.0413 -15510.6439 317.3768 PRESSURE: 481100 0 0 0 0 0 0 0 0 0 GPRESSURE: 481100 0 0 0 0 0 0 0 0 0 PRESSAVG: 481100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481100 0 0 0 0 0 0 0 0 0 ENERGY: 481100 242.1930 753.6299 302.3579 44.6169 -22765.4587 1563.7106 4.5388 0.0000 4326.6145 -15527.7970 311.8601 -15509.4522 -15510.4246 315.5221 PRESSURE: 481150 0 0 0 0 0 0 0 0 0 GPRESSURE: 481150 0 0 0 0 0 0 0 0 0 PRESSAVG: 481150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481150 0 0 0 0 0 0 0 0 0 ENERGY: 481150 247.8431 735.5606 307.9902 47.6414 -22860.9086 1651.3610 8.5878 0.0000 4333.0081 -15528.9164 312.3210 -15510.6712 -15511.1568 313.7507 PRESSURE: 481200 0 0 0 0 0 0 0 0 0 GPRESSURE: 481200 0 0 0 0 0 0 0 0 0 PRESSAVG: 481200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481200 0 0 0 0 0 0 0 0 0 ENERGY: 481200 240.6747 720.6245 296.4422 43.5979 -22685.0798 1503.0090 5.8498 0.0000 4345.9054 -15528.9764 313.2506 -15510.7978 -15510.6767 313.9055 PRESSURE: 481250 0 0 0 0 0 0 0 0 0 GPRESSURE: 481250 0 0 0 0 0 0 0 0 0 PRESSAVG: 481250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481250 0 0 0 0 0 0 0 0 0 ENERGY: 481250 229.6776 691.3143 288.4548 46.8012 -22693.6515 1582.1809 4.6088 0.0000 4320.9042 -15529.7097 311.4485 -15511.7804 -15510.9375 311.2636 PRESSURE: 481300 0 0 0 0 0 0 0 0 0 GPRESSURE: 481300 0 0 0 0 0 0 0 0 0 PRESSAVG: 481300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481300 0 0 0 0 0 0 0 0 0 ENERGY: 481300 237.2493 712.6529 296.4595 35.1947 -22779.2727 1584.5497 2.7379 0.0000 4382.0712 -15528.3574 315.8574 -15509.8712 -15510.5259 315.1269 PRESSURE: 481350 0 0 0 0 0 0 0 0 0 GPRESSURE: 481350 0 0 0 0 0 0 0 0 0 PRESSAVG: 481350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481350 0 0 0 0 0 0 0 0 0 ENERGY: 481350 221.7328 711.0726 291.6049 40.4636 -22881.2336 1693.8412 3.1470 0.0000 4390.6788 -15528.6927 316.4778 -15510.4108 -15510.5440 316.1853 PRESSURE: 481400 0 0 0 0 0 0 0 0 0 GPRESSURE: 481400 0 0 0 0 0 0 0 0 0 PRESSAVG: 481400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481400 0 0 0 0 0 0 0 0 0 ENERGY: 481400 225.9046 721.0035 303.8389 45.4954 -22803.3483 1594.7272 2.4430 0.0000 4381.1711 -15528.7645 315.7925 -15510.4592 -15510.8121 315.0078 PRESSURE: 481450 0 0 0 0 0 0 0 0 0 GPRESSURE: 481450 0 0 0 0 0 0 0 0 0 PRESSAVG: 481450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481450 0 0 0 0 0 0 0 0 0 ENERGY: 481450 219.3762 684.3629 306.8205 40.6664 -22748.5466 1598.3888 3.5972 0.0000 4365.4161 -15529.9186 314.6569 -15512.1592 -15510.7642 312.7504 PRESSURE: 481500 0 0 0 0 0 0 0 0 0 GPRESSURE: 481500 0 0 0 0 0 0 0 0 0 PRESSAVG: 481500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481500 0 0 0 0 0 0 0 0 0 TIMING: 481500 CPU: 68398, 0.141898/step Wall: 68472.1, 0.141878/step, 0.729096 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 481500 224.3767 730.8927 302.4161 37.8741 -22710.5096 1548.7406 3.0894 0.0000 4333.9599 -15529.1602 312.3896 -15511.2451 -15510.2235 316.6347 PRESSURE: 481550 0 0 0 0 0 0 0 0 0 GPRESSURE: 481550 0 0 0 0 0 0 0 0 0 PRESSAVG: 481550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481550 0 0 0 0 0 0 0 0 0 ENERGY: 481550 229.9480 734.1144 303.3372 46.7761 -22858.0898 1645.3867 5.3867 0.0000 4364.5620 -15528.5787 314.5954 -15510.1883 -15510.9909 314.9171 PRESSURE: 481600 0 0 0 0 0 0 0 0 0 GPRESSURE: 481600 0 0 0 0 0 0 0 0 0 PRESSAVG: 481600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481600 0 0 0 0 0 0 0 0 0 ENERGY: 481600 231.3863 720.7174 302.8395 43.0819 -22840.3035 1577.2497 4.2359 0.0000 4431.9883 -15528.8044 319.4554 -15510.6042 -15510.2740 318.3979 PRESSURE: 481650 0 0 0 0 0 0 0 0 0 GPRESSURE: 481650 0 0 0 0 0 0 0 0 0 PRESSAVG: 481650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481650 0 0 0 0 0 0 0 0 0 ENERGY: 481650 211.9360 690.0127 295.1258 41.9755 -22894.5524 1663.8514 3.9191 0.0000 4457.7197 -15530.0121 321.3101 -15512.1056 -15510.6097 318.6926 PRESSURE: 481700 0 0 0 0 0 0 0 0 0 GPRESSURE: 481700 0 0 0 0 0 0 0 0 0 PRESSAVG: 481700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481700 0 0 0 0 0 0 0 0 0 ENERGY: 481700 246.3688 712.1767 301.5353 43.4243 -22999.0878 1691.1029 2.6540 0.0000 4472.2439 -15529.5820 322.3570 -15511.2872 -15510.7505 318.5578 PRESSURE: 481750 0 0 0 0 0 0 0 0 0 GPRESSURE: 481750 0 0 0 0 0 0 0 0 0 PRESSAVG: 481750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481750 0 0 0 0 0 0 0 0 0 ENERGY: 481750 195.9564 733.4200 308.3502 46.2737 -22889.1958 1710.5651 4.6515 0.0000 4362.4388 -15527.5401 314.4423 -15508.7648 -15510.0014 319.8350 PRESSURE: 481800 0 0 0 0 0 0 0 0 0 GPRESSURE: 481800 0 0 0 0 0 0 0 0 0 PRESSAVG: 481800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481800 0 0 0 0 0 0 0 0 0 ENERGY: 481800 225.2428 676.6516 309.8547 40.7040 -22822.9684 1642.3672 4.4166 0.0000 4394.2332 -15529.4984 316.7340 -15511.3953 -15510.4854 317.0137 PRESSURE: 481850 0 0 0 0 0 0 0 0 0 GPRESSURE: 481850 0 0 0 0 0 0 0 0 0 PRESSAVG: 481850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481850 0 0 0 0 0 0 0 0 0 ENERGY: 481850 235.4713 730.1805 297.0553 47.4604 -22723.8843 1517.2630 3.8404 0.0000 4364.1518 -15528.4616 314.5658 -15510.0871 -15510.2335 314.9033 PRESSURE: 481900 0 0 0 0 0 0 0 0 0 GPRESSURE: 481900 0 0 0 0 0 0 0 0 0 PRESSAVG: 481900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481900 0 0 0 0 0 0 0 0 0 ENERGY: 481900 218.5141 723.5397 298.2317 47.6772 -22635.8226 1452.5940 1.0062 0.0000 4364.9226 -15529.3370 314.6214 -15511.4012 -15510.4638 314.1327 PRESSURE: 481950 0 0 0 0 0 0 0 0 0 GPRESSURE: 481950 0 0 0 0 0 0 0 0 0 PRESSAVG: 481950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481950 0 0 0 0 0 0 0 0 0 ENERGY: 481950 216.5891 701.3841 292.1114 45.1397 -22725.7229 1567.8746 3.9789 0.0000 4368.3004 -15530.3447 314.8648 -15512.6660 -15510.6014 312.9519 PRESSURE: 482000 0 0 0 0 0 0 0 0 0 GPRESSURE: 482000 0 0 0 0 0 0 0 0 0 PRESSAVG: 482000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482000 0 0 0 0 0 0 0 0 0 TIMING: 482000 CPU: 68469.2, 0.1424/step Wall: 68543.3, 0.14238/step, 0.711898 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 482000 239.4639 723.6376 314.5662 40.1834 -22622.1633 1464.5193 2.8715 0.0000 4308.1313 -15528.7901 310.5279 -15510.5715 -15511.0154 311.4034 PRESSURE: 482050 0 0 0 0 0 0 0 0 0 GPRESSURE: 482050 0 0 0 0 0 0 0 0 0 PRESSAVG: 482050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482050 0 0 0 0 0 0 0 0 0 ENERGY: 482050 226.4835 727.1500 291.1898 43.0052 -22781.2884 1557.6769 3.9231 0.0000 4403.5504 -15528.3096 317.4056 -15510.0475 -15510.1248 314.9997 PRESSURE: 482100 0 0 0 0 0 0 0 0 0 GPRESSURE: 482100 0 0 0 0 0 0 0 0 0 PRESSAVG: 482100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482100 0 0 0 0 0 0 0 0 0 ENERGY: 482100 233.1935 729.9973 303.6533 43.1282 -22804.7851 1639.4923 2.4490 0.0000 4324.0414 -15528.8301 311.6747 -15510.6433 -15510.6498 315.7424 PRESSURE: 482150 0 0 0 0 0 0 0 0 0 GPRESSURE: 482150 0 0 0 0 0 0 0 0 0 PRESSAVG: 482150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482150 0 0 0 0 0 0 0 0 0 ENERGY: 482150 238.0200 704.7475 292.4981 47.7011 -22959.3547 1750.0145 6.5947 0.0000 4389.6666 -15530.1122 316.4049 -15512.0253 -15510.8265 314.6619 PRESSURE: 482200 0 0 0 0 0 0 0 0 0 GPRESSURE: 482200 0 0 0 0 0 0 0 0 0 PRESSAVG: 482200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482200 0 0 0 0 0 0 0 0 0 ENERGY: 482200 233.1124 723.7424 278.0437 46.2837 -22916.3079 1624.7644 3.1389 0.0000 4477.4749 -15529.7474 322.7341 -15511.4744 -15510.9148 316.8827 PRESSURE: 482250 0 0 0 0 0 0 0 0 0 GPRESSURE: 482250 0 0 0 0 0 0 0 0 0 PRESSAVG: 482250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482250 0 0 0 0 0 0 0 0 0 ENERGY: 482250 242.5107 699.2003 294.0143 32.6143 -22801.5340 1617.9204 4.1585 0.0000 4382.0376 -15529.0780 315.8550 -15510.7930 -15510.2236 318.2248 PRESSURE: 482300 0 0 0 0 0 0 0 0 0 GPRESSURE: 482300 0 0 0 0 0 0 0 0 0 PRESSAVG: 482300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482300 0 0 0 0 0 0 0 0 0 ENERGY: 482300 240.9699 691.2816 293.0503 37.1137 -22904.6743 1659.4359 6.2456 0.0000 4446.8327 -15529.7444 320.5254 -15511.7617 -15510.7199 315.2432 PRESSURE: 482350 0 0 0 0 0 0 0 0 0 GPRESSURE: 482350 0 0 0 0 0 0 0 0 0 PRESSAVG: 482350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482350 0 0 0 0 0 0 0 0 0 ENERGY: 482350 223.2382 712.6494 300.8523 49.7686 -22722.4804 1540.9916 2.2400 0.0000 4364.5134 -15528.2269 314.5919 -15510.0207 -15510.5601 316.4301 PRESSURE: 482400 0 0 0 0 0 0 0 0 0 GPRESSURE: 482400 0 0 0 0 0 0 0 0 0 PRESSAVG: 482400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482400 0 0 0 0 0 0 0 0 0 ENERGY: 482400 240.4843 689.1436 302.5046 38.4749 -22739.2643 1529.1765 4.8347 0.0000 4405.9892 -15528.6565 317.5814 -15510.5963 -15510.9191 312.6447 PRESSURE: 482450 0 0 0 0 0 0 0 0 0 GPRESSURE: 482450 0 0 0 0 0 0 0 0 0 PRESSAVG: 482450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482450 0 0 0 0 0 0 0 0 0 ENERGY: 482450 236.4620 705.0921 278.8045 35.1400 -22894.3055 1665.8260 4.1714 0.0000 4439.8344 -15528.9751 320.0210 -15510.7672 -15511.1316 316.1981 PRESSURE: 482500 0 0 0 0 0 0 0 0 0 GPRESSURE: 482500 0 0 0 0 0 0 0 0 0 PRESSAVG: 482500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482500 0 0 0 0 0 0 0 0 0 TIMING: 482500 CPU: 68540.1, 0.141756/step Wall: 68614.5, 0.142404/step, 0.692243 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 482500 257.7747 701.5785 291.7813 35.5049 -22839.6558 1632.6158 6.1274 0.0000 4385.3315 -15528.9417 316.0924 -15510.7354 -15510.3263 314.0217 PRESSURE: 482550 0 0 0 0 0 0 0 0 0 GPRESSURE: 482550 0 0 0 0 0 0 0 0 0 PRESSAVG: 482550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482550 0 0 0 0 0 0 0 0 0 ENERGY: 482550 229.8271 717.9863 312.0269 40.8654 -22798.3913 1576.9713 3.8953 0.0000 4387.4736 -15529.3454 316.2468 -15511.2527 -15510.4534 312.4512 PRESSURE: 482600 0 0 0 0 0 0 0 0 0 GPRESSURE: 482600 0 0 0 0 0 0 0 0 0 PRESSAVG: 482600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482600 0 0 0 0 0 0 0 0 0 ENERGY: 482600 236.0897 725.0709 297.2993 42.7303 -22867.4078 1637.9604 5.7598 0.0000 4394.3763 -15528.1212 316.7444 -15509.4181 -15510.7203 314.4644 PRESSURE: 482650 0 0 0 0 0 0 0 0 0 GPRESSURE: 482650 0 0 0 0 0 0 0 0 0 PRESSAVG: 482650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482650 0 0 0 0 0 0 0 0 0 ENERGY: 482650 240.4074 723.0167 317.5172 46.0144 -22871.7721 1620.3919 2.7953 0.0000 4393.6520 -15527.9773 316.6921 -15509.3434 -15510.5327 315.9810 PRESSURE: 482700 0 0 0 0 0 0 0 0 0 GPRESSURE: 482700 0 0 0 0 0 0 0 0 0 PRESSAVG: 482700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482700 0 0 0 0 0 0 0 0 0 ENERGY: 482700 230.1815 689.7460 304.2551 39.4173 -22706.4622 1507.6213 2.1117 0.0000 4403.0185 -15530.1108 317.3673 -15512.3655 -15510.6238 315.0844 PRESSURE: 482750 0 0 0 0 0 0 0 0 0 GPRESSURE: 482750 0 0 0 0 0 0 0 0 0 PRESSAVG: 482750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482750 0 0 0 0 0 0 0 0 0 ENERGY: 482750 253.7716 689.7471 291.4442 40.5240 -22723.8345 1593.2276 4.6927 0.0000 4321.6387 -15528.7887 311.5015 -15510.5728 -15510.4348 314.1381 PRESSURE: 482800 0 0 0 0 0 0 0 0 0 GPRESSURE: 482800 0 0 0 0 0 0 0 0 0 PRESSAVG: 482800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482800 0 0 0 0 0 0 0 0 0 ENERGY: 482800 235.3317 697.1491 308.9402 40.6139 -22757.3316 1615.3959 3.6000 0.0000 4328.1172 -15528.1836 311.9684 -15509.7563 -15510.4161 313.1293 PRESSURE: 482850 0 0 0 0 0 0 0 0 0 GPRESSURE: 482850 0 0 0 0 0 0 0 0 0 PRESSAVG: 482850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482850 0 0 0 0 0 0 0 0 0 ENERGY: 482850 246.1257 697.6066 287.7401 43.9828 -22858.4609 1610.5009 4.5372 0.0000 4438.4398 -15529.5277 319.9204 -15511.4218 -15510.7570 315.9757 PRESSURE: 482900 0 0 0 0 0 0 0 0 0 GPRESSURE: 482900 0 0 0 0 0 0 0 0 0 PRESSAVG: 482900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482900 0 0 0 0 0 0 0 0 0 ENERGY: 482900 235.5635 703.7913 304.1696 44.4158 -22819.6360 1689.4648 5.1446 0.0000 4309.2747 -15527.8118 310.6103 -15509.4000 -15510.2910 317.2260 PRESSURE: 482950 0 0 0 0 0 0 0 0 0 GPRESSURE: 482950 0 0 0 0 0 0 0 0 0 PRESSAVG: 482950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482950 0 0 0 0 0 0 0 0 0 ENERGY: 482950 234.8491 710.7277 293.1012 41.2664 -22673.2722 1589.7358 3.1918 0.0000 4273.3606 -15527.0396 308.0216 -15508.3383 -15510.4219 311.8831 PRESSURE: 483000 0 0 0 0 0 0 0 0 0 GPRESSURE: 483000 0 0 0 0 0 0 0 0 0 PRESSAVG: 483000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483000 0 0 0 0 0 0 0 0 0 TIMING: 483000 CPU: 68610.8, 0.141347/step Wall: 68685.2, 0.141331/step, 0.667395 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 483000 240.4240 695.2874 305.6679 42.8769 -22904.2829 1603.6207 2.8613 0.0000 4484.9330 -15528.6117 323.2716 -15510.0288 -15510.4899 316.0003 PRESSURE: 483050 0 0 0 0 0 0 0 0 0 GPRESSURE: 483050 0 0 0 0 0 0 0 0 0 PRESSAVG: 483050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483050 0 0 0 0 0 0 0 0 0 ENERGY: 483050 249.5666 702.7375 293.7826 37.2249 -22800.1586 1556.4251 2.4294 0.0000 4429.5050 -15528.4874 319.2764 -15510.0234 -15510.4484 316.8294 PRESSURE: 483100 0 0 0 0 0 0 0 0 0 GPRESSURE: 483100 0 0 0 0 0 0 0 0 0 PRESSAVG: 483100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483100 0 0 0 0 0 0 0 0 0 ENERGY: 483100 234.1204 730.1683 296.7597 37.6156 -22731.1704 1529.4215 4.4988 0.0000 4369.2681 -15529.3182 314.9346 -15511.3337 -15510.4259 316.6148 PRESSURE: 483150 0 0 0 0 0 0 0 0 0 GPRESSURE: 483150 0 0 0 0 0 0 0 0 0 PRESSAVG: 483150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483150 0 0 0 0 0 0 0 0 0 ENERGY: 483150 208.6986 724.1067 287.9190 38.9585 -22907.7958 1730.3627 3.8059 0.0000 4385.3892 -15528.5552 316.0966 -15510.1997 -15510.8165 314.6112 PRESSURE: 483200 0 0 0 0 0 0 0 0 0 GPRESSURE: 483200 0 0 0 0 0 0 0 0 0 PRESSAVG: 483200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483200 0 0 0 0 0 0 0 0 0 ENERGY: 483200 218.8477 696.2515 301.7642 47.8307 -22884.2961 1678.2603 4.0499 0.0000 4408.1880 -15529.1039 317.7399 -15510.8400 -15510.3759 318.3778 PRESSURE: 483250 0 0 0 0 0 0 0 0 0 GPRESSURE: 483250 0 0 0 0 0 0 0 0 0 PRESSAVG: 483250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483250 0 0 0 0 0 0 0 0 0 ENERGY: 483250 221.4754 697.5955 313.8238 41.4138 -22713.1749 1480.5797 4.5885 0.0000 4425.1835 -15528.5146 318.9649 -15510.1061 -15510.5219 315.6948 PRESSURE: 483300 0 0 0 0 0 0 0 0 0 GPRESSURE: 483300 0 0 0 0 0 0 0 0 0 PRESSAVG: 483300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483300 0 0 0 0 0 0 0 0 0 ENERGY: 483300 249.4602 695.8507 305.9616 44.0955 -22854.9794 1665.5497 4.8168 0.0000 4360.6946 -15528.5503 314.3166 -15509.9662 -15510.5576 316.2148 PRESSURE: 483350 0 0 0 0 0 0 0 0 0 GPRESSURE: 483350 0 0 0 0 0 0 0 0 0 PRESSAVG: 483350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483350 0 0 0 0 0 0 0 0 0 ENERGY: 483350 230.0760 725.6400 299.5331 44.5827 -22718.9762 1519.8401 8.1312 0.0000 4361.1754 -15529.9976 314.3513 -15512.1751 -15510.5512 314.1456 PRESSURE: 483400 0 0 0 0 0 0 0 0 0 GPRESSURE: 483400 0 0 0 0 0 0 0 0 0 PRESSAVG: 483400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483400 0 0 0 0 0 0 0 0 0 ENERGY: 483400 268.3234 743.7776 291.6363 43.3211 -22781.6329 1509.8984 5.2840 0.0000 4392.8056 -15526.5865 316.6311 -15507.6844 -15510.3603 313.8899 PRESSURE: 483450 0 0 0 0 0 0 0 0 0 GPRESSURE: 483450 0 0 0 0 0 0 0 0 0 PRESSAVG: 483450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483450 0 0 0 0 0 0 0 0 0 ENERGY: 483450 235.5612 728.6864 294.9605 39.6542 -22842.9238 1602.2721 5.0764 0.0000 4408.2120 -15528.5011 317.7416 -15509.7957 -15510.8508 315.7764 PRESSURE: 483500 0 0 0 0 0 0 0 0 0 GPRESSURE: 483500 0 0 0 0 0 0 0 0 0 PRESSAVG: 483500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483500 0 0 0 0 0 0 0 0 0 TIMING: 483500 CPU: 68681.6, 0.141718/step Wall: 68756, 0.141701/step, 0.649464 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 483500 239.4160 675.4114 306.8226 31.7453 -22806.0188 1608.0622 5.0731 0.0000 4408.1135 -15531.3748 317.7345 -15513.5869 -15510.6024 314.2830 PRESSURE: 483550 0 0 0 0 0 0 0 0 0 GPRESSURE: 483550 0 0 0 0 0 0 0 0 0 PRESSAVG: 483550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483550 0 0 0 0 0 0 0 0 0 ENERGY: 483550 215.6117 729.3414 310.8357 43.2510 -22745.9406 1560.6535 4.9533 0.0000 4352.7028 -15528.5912 313.7406 -15509.9395 -15510.1664 314.2425 PRESSURE: 483600 0 0 0 0 0 0 0 0 0 GPRESSURE: 483600 0 0 0 0 0 0 0 0 0 PRESSAVG: 483600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483600 0 0 0 0 0 0 0 0 0 ENERGY: 483600 223.8657 740.9880 310.8854 38.9043 -22821.1372 1545.9933 4.5905 0.0000 4424.3534 -15531.5566 318.9051 -15513.6083 -15510.9457 313.9496 PRESSURE: 483650 0 0 0 0 0 0 0 0 0 GPRESSURE: 483650 0 0 0 0 0 0 0 0 0 PRESSAVG: 483650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483650 0 0 0 0 0 0 0 0 0 ENERGY: 483650 231.7312 697.7233 297.8545 46.2861 -22770.5666 1572.2043 3.4697 0.0000 4390.7449 -15530.5527 316.4826 -15512.3674 -15510.5751 313.8157 PRESSURE: 483700 0 0 0 0 0 0 0 0 0 GPRESSURE: 483700 0 0 0 0 0 0 0 0 0 PRESSAVG: 483700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483700 0 0 0 0 0 0 0 0 0 ENERGY: 483700 245.8643 739.2944 315.8815 37.1585 -22851.5111 1664.8541 1.5933 0.0000 4318.2754 -15528.5896 311.2590 -15509.6796 -15510.0291 314.1583 PRESSURE: 483750 0 0 0 0 0 0 0 0 0 GPRESSURE: 483750 0 0 0 0 0 0 0 0 0 PRESSAVG: 483750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483750 0 0 0 0 0 0 0 0 0 ENERGY: 483750 247.5352 778.7390 305.6375 39.4024 -22832.9772 1529.3680 4.1127 0.0000 4399.7101 -15528.4723 317.1288 -15509.4954 -15510.6055 316.4596 PRESSURE: 483800 0 0 0 0 0 0 0 0 0 GPRESSURE: 483800 0 0 0 0 0 0 0 0 0 PRESSAVG: 483800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483800 0 0 0 0 0 0 0 0 0 ENERGY: 483800 236.4474 724.9292 295.6718 40.4767 -22971.0060 1751.5871 1.8883 0.0000 4390.0169 -15529.9885 316.4301 -15511.3365 -15510.3944 316.3930 PRESSURE: 483850 0 0 0 0 0 0 0 0 0 GPRESSURE: 483850 0 0 0 0 0 0 0 0 0 PRESSAVG: 483850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483850 0 0 0 0 0 0 0 0 0 ENERGY: 483850 236.0422 741.2723 304.3411 39.8646 -22938.0308 1687.9445 2.9631 0.0000 4396.5057 -15529.0973 316.8978 -15509.9644 -15510.5737 314.9418 PRESSURE: 483900 0 0 0 0 0 0 0 0 0 GPRESSURE: 483900 0 0 0 0 0 0 0 0 0 PRESSAVG: 483900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483900 0 0 0 0 0 0 0 0 0 ENERGY: 483900 248.7349 733.5443 304.9029 33.2379 -22899.7216 1652.8815 2.2392 0.0000 4395.0241 -15529.1568 316.7911 -15510.3170 -15509.8874 319.8012 PRESSURE: 483950 0 0 0 0 0 0 0 0 0 GPRESSURE: 483950 0 0 0 0 0 0 0 0 0 PRESSAVG: 483950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483950 0 0 0 0 0 0 0 0 0 ENERGY: 483950 247.0967 711.2854 302.9256 43.0204 -22979.0031 1650.0284 3.0018 0.0000 4492.0704 -15529.5744 323.7861 -15510.7982 -15510.8523 316.7717 PRESSURE: 484000 0 0 0 0 0 0 0 0 0 GPRESSURE: 484000 0 0 0 0 0 0 0 0 0 PRESSAVG: 484000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484000 0 0 0 0 0 0 0 0 0 TIMING: 484000 CPU: 68752.8, 0.142344/step Wall: 68827.2, 0.14234/step, 0.632623 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 484000 240.8090 736.3044 296.3522 42.3437 -22677.1083 1497.7215 5.2929 0.0000 4329.6348 -15528.6498 312.0778 -15509.8882 -15509.9614 317.5503 PRESSURE: 484050 0 0 0 0 0 0 0 0 0 GPRESSURE: 484050 0 0 0 0 0 0 0 0 0 PRESSAVG: 484050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484050 0 0 0 0 0 0 0 0 0 ENERGY: 484050 252.7008 732.2936 307.5518 39.9966 -22916.6464 1611.1597 6.1903 0.0000 4436.5457 -15530.2079 319.7839 -15511.4600 -15510.9879 314.6184 PRESSURE: 484100 0 0 0 0 0 0 0 0 0 GPRESSURE: 484100 0 0 0 0 0 0 0 0 0 PRESSAVG: 484100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484100 0 0 0 0 0 0 0 0 0 ENERGY: 484100 221.4482 737.5773 294.3262 40.2344 -22748.3666 1557.5032 2.1014 0.0000 4366.8468 -15528.3290 314.7600 -15509.4654 -15510.0250 316.2235 PRESSURE: 484150 0 0 0 0 0 0 0 0 0 GPRESSURE: 484150 0 0 0 0 0 0 0 0 0 PRESSAVG: 484150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484150 0 0 0 0 0 0 0 0 0 ENERGY: 484150 219.3920 738.1238 301.5727 35.5240 -22857.3658 1627.3754 3.5571 0.0000 4403.2899 -15528.5310 317.3868 -15509.5924 -15510.2628 316.2709 PRESSURE: 484200 0 0 0 0 0 0 0 0 0 GPRESSURE: 484200 0 0 0 0 0 0 0 0 0 PRESSAVG: 484200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484200 0 0 0 0 0 0 0 0 0 ENERGY: 484200 273.3457 705.2415 270.1680 38.6702 -22738.4061 1521.5802 6.6062 0.0000 4393.1882 -15529.6061 316.6587 -15511.3589 -15509.8075 314.8336 PRESSURE: 484250 0 0 0 0 0 0 0 0 0 GPRESSURE: 484250 0 0 0 0 0 0 0 0 0 PRESSAVG: 484250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484250 0 0 0 0 0 0 0 0 0 ENERGY: 484250 229.6283 705.0043 301.9079 44.4290 -22676.8744 1510.2431 2.8011 0.0000 4353.5567 -15529.3039 313.8021 -15510.9929 -15510.3509 314.8811 PRESSURE: 484300 0 0 0 0 0 0 0 0 0 GPRESSURE: 484300 0 0 0 0 0 0 0 0 0 PRESSAVG: 484300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484300 0 0 0 0 0 0 0 0 0 ENERGY: 484300 233.2806 712.3554 306.1488 37.3297 -22884.3632 1726.1745 3.1322 0.0000 4338.0099 -15527.9321 312.6815 -15508.9301 -15510.3430 313.0097 PRESSURE: 484350 0 0 0 0 0 0 0 0 0 GPRESSURE: 484350 0 0 0 0 0 0 0 0 0 PRESSAVG: 484350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484350 0 0 0 0 0 0 0 0 0 ENERGY: 484350 244.8728 695.3989 302.2604 34.2794 -22699.0928 1547.0679 3.7417 0.0000 4343.1921 -15528.2797 313.0550 -15509.7965 -15509.4859 315.1619 PRESSURE: 484400 0 0 0 0 0 0 0 0 0 GPRESSURE: 484400 0 0 0 0 0 0 0 0 0 PRESSAVG: 484400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484400 0 0 0 0 0 0 0 0 0 ENERGY: 484400 234.9712 742.0416 291.4693 37.0848 -22762.7351 1567.5542 5.3439 0.0000 4355.8374 -15528.4326 313.9665 -15509.8495 -15510.0610 315.1639 PRESSURE: 484450 0 0 0 0 0 0 0 0 0 GPRESSURE: 484450 0 0 0 0 0 0 0 0 0 PRESSAVG: 484450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484450 0 0 0 0 0 0 0 0 0 ENERGY: 484450 223.3879 731.0225 300.7771 44.2923 -22907.5156 1660.2886 2.5470 0.0000 4416.1773 -15529.0228 318.3158 -15510.5188 -15510.5984 315.4765 PRESSURE: 484500 0 0 0 0 0 0 0 0 0 GPRESSURE: 484500 0 0 0 0 0 0 0 0 0 PRESSAVG: 484500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484500 0 0 0 0 0 0 0 0 0 TIMING: 484500 CPU: 68824, 0.14244/step Wall: 68898.7, 0.143083/step, 0.616052 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 484500 241.9606 708.7933 295.3838 40.9141 -22693.0651 1534.6510 4.8833 0.0000 4337.3865 -15529.0924 312.6366 -15510.8495 -15510.1673 314.2055 PRESSURE: 484550 0 0 0 0 0 0 0 0 0 GPRESSURE: 484550 0 0 0 0 0 0 0 0 0 PRESSAVG: 484550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484550 0 0 0 0 0 0 0 0 0 ENERGY: 484550 227.2253 689.2427 306.4892 40.8772 -22740.8154 1534.1753 2.9648 0.0000 4408.9763 -15530.8647 317.7967 -15513.2128 -15510.7943 312.8607 PRESSURE: 484600 0 0 0 0 0 0 0 0 0 GPRESSURE: 484600 0 0 0 0 0 0 0 0 0 PRESSAVG: 484600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484600 0 0 0 0 0 0 0 0 0 ENERGY: 484600 241.7261 710.0674 305.8795 40.4885 -22805.3365 1636.3820 0.7835 0.0000 4341.3524 -15528.6572 312.9224 -15510.1011 -15510.3458 313.5082 PRESSURE: 484650 0 0 0 0 0 0 0 0 0 GPRESSURE: 484650 0 0 0 0 0 0 0 0 0 PRESSAVG: 484650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484650 0 0 0 0 0 0 0 0 0 ENERGY: 484650 243.4096 735.8580 295.8286 46.2635 -22820.8187 1570.1008 5.6304 0.0000 4394.1153 -15529.6126 316.7255 -15511.3083 -15510.5847 317.9528 PRESSURE: 484700 0 0 0 0 0 0 0 0 0 GPRESSURE: 484700 0 0 0 0 0 0 0 0 0 PRESSAVG: 484700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484700 0 0 0 0 0 0 0 0 0 ENERGY: 484700 256.2453 698.0073 300.0093 40.9613 -22796.4039 1573.8276 3.6498 0.0000 4394.9173 -15528.7860 316.7834 -15510.4265 -15510.2956 315.6402 PRESSURE: 484750 0 0 0 0 0 0 0 0 0 GPRESSURE: 484750 0 0 0 0 0 0 0 0 0 PRESSAVG: 484750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484750 0 0 0 0 0 0 0 0 0 ENERGY: 484750 235.9487 728.1585 292.9282 44.3151 -22802.2966 1590.2907 4.3509 0.0000 4377.4701 -15528.8344 315.5258 -15510.5791 -15510.2747 313.7678 PRESSURE: 484800 0 0 0 0 0 0 0 0 0 GPRESSURE: 484800 0 0 0 0 0 0 0 0 0 PRESSAVG: 484800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484800 0 0 0 0 0 0 0 0 0 ENERGY: 484800 235.7479 722.9890 305.4101 42.8292 -22791.8088 1603.3485 1.7383 0.0000 4352.7808 -15526.9650 313.7462 -15508.2802 -15509.5321 313.8524 PRESSURE: 484850 0 0 0 0 0 0 0 0 0 GPRESSURE: 484850 0 0 0 0 0 0 0 0 0 PRESSAVG: 484850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484850 0 0 0 0 0 0 0 0 0 ENERGY: 484850 212.8318 697.8061 300.4769 45.5899 -22881.2157 1665.3501 5.8183 0.0000 4423.8714 -15529.4713 318.8704 -15511.4318 -15510.5822 313.7949 PRESSURE: 484900 0 0 0 0 0 0 0 0 0 GPRESSURE: 484900 0 0 0 0 0 0 0 0 0 PRESSAVG: 484900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484900 0 0 0 0 0 0 0 0 0 ENERGY: 484900 226.3885 728.0423 295.2406 41.3565 -22795.0469 1593.1551 3.4293 0.0000 4379.5055 -15527.9291 315.6725 -15509.3586 -15510.0352 318.9346 PRESSURE: 484950 0 0 0 0 0 0 0 0 0 GPRESSURE: 484950 0 0 0 0 0 0 0 0 0 PRESSAVG: 484950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484950 0 0 0 0 0 0 0 0 0 ENERGY: 484950 243.7756 743.0797 302.7199 41.7871 -22955.5269 1757.9130 3.4495 0.0000 4336.3381 -15526.4640 312.5610 -15507.2470 -15509.9686 314.5572 PRESSURE: 485000 0 0 0 0 0 0 0 0 0 GPRESSURE: 485000 0 0 0 0 0 0 0 0 0 PRESSAVG: 485000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485000 0 0 0 0 0 0 0 0 0 TIMING: 485000 CPU: 68895.1, 0.142272/step Wall: 68969.9, 0.142257/step, 0.592737 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 485000 241.1831 708.1457 298.6003 42.8133 -22790.6686 1634.7916 4.0448 0.0000 4331.8754 -15529.2143 312.2393 -15510.7931 -15510.4516 314.8381 PRESSURE: 485050 0 0 0 0 0 0 0 0 0 GPRESSURE: 485050 0 0 0 0 0 0 0 0 0 PRESSAVG: 485050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485050 0 0 0 0 0 0 0 0 0 ENERGY: 485050 255.7739 735.9586 290.1937 36.8784 -22771.8037 1552.1639 4.3617 0.0000 4368.4168 -15528.0568 314.8732 -15509.4309 -15510.4059 315.2072 PRESSURE: 485100 0 0 0 0 0 0 0 0 0 GPRESSURE: 485100 0 0 0 0 0 0 0 0 0 PRESSAVG: 485100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485100 0 0 0 0 0 0 0 0 0 ENERGY: 485100 231.3496 725.0339 295.1130 51.2809 -22786.2265 1608.8842 5.3895 0.0000 4341.5038 -15527.6715 312.9333 -15508.9094 -15510.3233 314.2896 PRESSURE: 485150 0 0 0 0 0 0 0 0 0 GPRESSURE: 485150 0 0 0 0 0 0 0 0 0 PRESSAVG: 485150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485150 0 0 0 0 0 0 0 0 0 ENERGY: 485150 262.2202 724.3635 304.2990 46.1890 -22723.4120 1494.1414 5.9042 0.0000 4357.2091 -15529.0856 314.0654 -15510.9222 -15510.3021 313.5334 PRESSURE: 485200 0 0 0 0 0 0 0 0 0 GPRESSURE: 485200 0 0 0 0 0 0 0 0 0 PRESSAVG: 485200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485200 0 0 0 0 0 0 0 0 0 ENERGY: 485200 231.3304 714.9638 303.6580 40.6287 -22761.6933 1596.2938 2.8642 0.0000 4343.1602 -15528.7942 313.0527 -15510.3082 -15510.4935 315.7228 PRESSURE: 485250 0 0 0 0 0 0 0 0 0 GPRESSURE: 485250 0 0 0 0 0 0 0 0 0 PRESSAVG: 485250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485250 0 0 0 0 0 0 0 0 0 ENERGY: 485250 226.5377 749.6111 297.2345 34.0487 -22722.0223 1558.5066 1.7338 0.0000 4325.6487 -15528.7012 311.7905 -15510.4379 -15509.7299 314.2943 PRESSURE: 485300 0 0 0 0 0 0 0 0 0 GPRESSURE: 485300 0 0 0 0 0 0 0 0 0 PRESSAVG: 485300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485300 0 0 0 0 0 0 0 0 0 ENERGY: 485300 239.1792 721.5249 311.0403 44.2704 -22760.8195 1586.3655 4.4908 0.0000 4325.3572 -15528.5912 311.7695 -15510.2489 -15509.7797 313.5093 PRESSURE: 485350 0 0 0 0 0 0 0 0 0 GPRESSURE: 485350 0 0 0 0 0 0 0 0 0 PRESSAVG: 485350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485350 0 0 0 0 0 0 0 0 0 ENERGY: 485350 269.6339 741.9277 299.5875 44.1685 -22912.9511 1683.4544 6.6307 0.0000 4340.8136 -15526.7348 312.8836 -15507.3763 -15510.7707 314.6450 PRESSURE: 485400 0 0 0 0 0 0 0 0 0 GPRESSURE: 485400 0 0 0 0 0 0 0 0 0 PRESSAVG: 485400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485400 0 0 0 0 0 0 0 0 0 ENERGY: 485400 241.0417 721.7186 304.0579 38.3580 -22677.8423 1453.5741 3.9921 0.0000 4384.3268 -15530.7730 316.0200 -15512.9465 -15510.2816 313.5889 PRESSURE: 485450 0 0 0 0 0 0 0 0 0 GPRESSURE: 485450 0 0 0 0 0 0 0 0 0 PRESSAVG: 485450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485450 0 0 0 0 0 0 0 0 0 ENERGY: 485450 228.2408 760.5054 303.0428 38.8043 -22743.3872 1546.2684 3.0051 0.0000 4336.1354 -15527.3850 312.5464 -15508.3408 -15510.0919 314.7575 PRESSURE: 485500 0 0 0 0 0 0 0 0 0 GPRESSURE: 485500 0 0 0 0 0 0 0 0 0 PRESSAVG: 485500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485500 0 0 0 0 0 0 0 0 0 TIMING: 485500 CPU: 68966.2, 0.142056/step Wall: 69040.9, 0.142035/step, 0.572087 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 485500 226.6953 731.0760 327.2349 39.7523 -22873.3244 1598.8968 4.9416 0.0000 4414.2356 -15530.4919 318.1758 -15512.4077 -15510.1981 315.0533 PRESSURE: 485550 0 0 0 0 0 0 0 0 0 GPRESSURE: 485550 0 0 0 0 0 0 0 0 0 PRESSAVG: 485550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485550 0 0 0 0 0 0 0 0 0 ENERGY: 485550 237.3426 732.2196 300.1674 43.5665 -22791.5537 1599.4610 1.7670 0.0000 4347.6234 -15529.4062 313.3744 -15510.9165 -15510.2099 313.6589 PRESSURE: 485600 0 0 0 0 0 0 0 0 0 GPRESSURE: 485600 0 0 0 0 0 0 0 0 0 PRESSAVG: 485600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485600 0 0 0 0 0 0 0 0 0 ENERGY: 485600 224.2877 711.9431 312.1384 48.5775 -22807.2764 1634.6351 6.7843 0.0000 4339.3690 -15529.5414 312.7795 -15511.0703 -15510.3989 314.9036 PRESSURE: 485650 0 0 0 0 0 0 0 0 0 GPRESSURE: 485650 0 0 0 0 0 0 0 0 0 PRESSAVG: 485650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485650 0 0 0 0 0 0 0 0 0 ENERGY: 485650 230.7375 754.2550 297.7719 38.2436 -22818.8465 1583.3247 3.3431 0.0000 4381.2877 -15529.8830 315.8009 -15511.4823 -15510.8965 312.1518 PRESSURE: 485700 0 0 0 0 0 0 0 0 0 GPRESSURE: 485700 0 0 0 0 0 0 0 0 0 PRESSAVG: 485700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485700 0 0 0 0 0 0 0 0 0 ENERGY: 485700 240.3696 751.5830 285.7607 37.9801 -22778.1343 1548.5216 4.0934 0.0000 4381.5644 -15528.2615 315.8209 -15509.2185 -15510.5047 314.6581 PRESSURE: 485750 0 0 0 0 0 0 0 0 0 GPRESSURE: 485750 0 0 0 0 0 0 0 0 0 PRESSAVG: 485750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485750 0 0 0 0 0 0 0 0 0 ENERGY: 485750 248.9276 694.3824 297.9842 44.4041 -22845.7912 1631.5386 3.2124 0.0000 4395.5843 -15529.7576 316.8314 -15511.2781 -15510.4225 316.7669 PRESSURE: 485800 0 0 0 0 0 0 0 0 0 GPRESSURE: 485800 0 0 0 0 0 0 0 0 0 PRESSAVG: 485800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485800 0 0 0 0 0 0 0 0 0 ENERGY: 485800 233.7059 745.8226 295.3799 42.8305 -22809.6016 1633.2652 4.5809 0.0000 4325.6144 -15528.4021 311.7880 -15509.6253 -15510.1665 314.4604 PRESSURE: 485850 0 0 0 0 0 0 0 0 0 GPRESSURE: 485850 0 0 0 0 0 0 0 0 0 PRESSAVG: 485850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485850 0 0 0 0 0 0 0 0 0 ENERGY: 485850 241.9591 700.8916 300.8324 44.4232 -22866.1964 1640.7252 5.9804 0.0000 4402.7942 -15528.5903 317.3511 -15509.9296 -15510.3559 316.7188 PRESSURE: 485900 0 0 0 0 0 0 0 0 0 GPRESSURE: 485900 0 0 0 0 0 0 0 0 0 PRESSAVG: 485900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485900 0 0 0 0 0 0 0 0 0 ENERGY: 485900 251.1056 722.1488 299.7696 36.1641 -22784.5064 1581.6030 7.2719 0.0000 4358.1614 -15528.2820 314.1340 -15509.5160 -15510.2064 317.3086 PRESSURE: 485950 0 0 0 0 0 0 0 0 0 GPRESSURE: 485950 0 0 0 0 0 0 0 0 0 PRESSAVG: 485950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485950 0 0 0 0 0 0 0 0 0 ENERGY: 485950 224.6435 756.2701 303.8295 37.1033 -22887.3705 1578.5235 4.6228 0.0000 4453.0922 -15529.2856 320.9766 -15510.7780 -15510.4349 317.2715 PRESSURE: 486000 0 0 0 0 0 0 0 0 0 GPRESSURE: 486000 0 0 0 0 0 0 0 0 0 PRESSAVG: 486000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486000 0 0 0 0 0 0 0 0 0 TIMING: 486000 CPU: 69037, 0.141724/step Wall: 69111.7, 0.141704/step, 0.551071 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 486000 253.8840 730.0325 303.0652 37.2925 -22743.7266 1512.1511 3.8906 0.0000 4375.0552 -15528.3555 315.3517 -15509.5698 -15510.3162 315.6724 PRESSURE: 486050 0 0 0 0 0 0 0 0 0 GPRESSURE: 486050 0 0 0 0 0 0 0 0 0 PRESSAVG: 486050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486050 0 0 0 0 0 0 0 0 0 ENERGY: 486050 242.7812 740.6125 295.5437 38.7204 -22913.4426 1656.1551 3.5817 0.0000 4406.3813 -15529.6667 317.6097 -15510.9822 -15510.8019 317.8957 PRESSURE: 486100 0 0 0 0 0 0 0 0 0 GPRESSURE: 486100 0 0 0 0 0 0 0 0 0 PRESSAVG: 486100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486100 0 0 0 0 0 0 0 0 0 ENERGY: 486100 235.8864 722.1431 308.4160 49.3449 -22931.7187 1668.9143 3.0970 0.0000 4415.1761 -15528.7410 318.2436 -15509.8081 -15510.2207 318.0932 PRESSURE: 486150 0 0 0 0 0 0 0 0 0 GPRESSURE: 486150 0 0 0 0 0 0 0 0 0 PRESSAVG: 486150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486150 0 0 0 0 0 0 0 0 0 ENERGY: 486150 218.9307 676.7776 299.2668 47.4286 -22736.9140 1584.2022 2.6758 0.0000 4377.4209 -15530.2114 315.5222 -15511.7730 -15510.3660 315.8950 PRESSURE: 486200 0 0 0 0 0 0 0 0 0 GPRESSURE: 486200 0 0 0 0 0 0 0 0 0 PRESSAVG: 486200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486200 0 0 0 0 0 0 0 0 0 ENERGY: 486200 242.1830 722.8493 306.6754 50.1827 -22773.5221 1538.5822 5.2884 0.0000 4379.0229 -15528.7383 315.6377 -15509.9886 -15510.1910 314.1774 PRESSURE: 486250 0 0 0 0 0 0 0 0 0 GPRESSURE: 486250 0 0 0 0 0 0 0 0 0 PRESSAVG: 486250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486250 0 0 0 0 0 0 0 0 0 ENERGY: 486250 232.6249 723.1740 305.9716 42.9377 -22876.2113 1615.5326 7.0230 0.0000 4420.1447 -15528.8029 318.6017 -15509.9466 -15510.5542 315.7969 PRESSURE: 486300 0 0 0 0 0 0 0 0 0 GPRESSURE: 486300 0 0 0 0 0 0 0 0 0 PRESSAVG: 486300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486300 0 0 0 0 0 0 0 0 0 ENERGY: 486300 240.8692 711.1705 307.7313 43.6293 -22915.1819 1630.7442 4.8057 0.0000 4446.9272 -15529.3045 320.5322 -15510.5134 -15510.4588 319.3380 PRESSURE: 486350 0 0 0 0 0 0 0 0 0 GPRESSURE: 486350 0 0 0 0 0 0 0 0 0 PRESSAVG: 486350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486350 0 0 0 0 0 0 0 0 0 ENERGY: 486350 230.7165 742.2925 298.6154 45.7385 -22834.0284 1667.3621 3.7042 0.0000 4317.8028 -15527.7964 311.2250 -15508.5794 -15510.0725 316.4412 PRESSURE: 486400 0 0 0 0 0 0 0 0 0 GPRESSURE: 486400 0 0 0 0 0 0 0 0 0 PRESSAVG: 486400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486400 0 0 0 0 0 0 0 0 0 ENERGY: 486400 237.2747 718.3943 293.7969 41.0119 -22883.6374 1622.9550 1.4133 0.0000 4438.8523 -15529.9391 319.9502 -15511.4114 -15510.8138 317.1878 PRESSURE: 486450 0 0 0 0 0 0 0 0 0 GPRESSURE: 486450 0 0 0 0 0 0 0 0 0 PRESSAVG: 486450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486450 0 0 0 0 0 0 0 0 0 ENERGY: 486450 257.4731 759.1961 296.6513 43.6779 -22729.1359 1522.1321 2.2714 0.0000 4319.9111 -15527.8229 311.3769 -15508.8617 -15509.8706 316.1573 PRESSURE: 486500 0 0 0 0 0 0 0 0 0 GPRESSURE: 486500 0 0 0 0 0 0 0 0 0 PRESSAVG: 486500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486500 0 0 0 0 0 0 0 0 0 TIMING: 486500 CPU: 69108.4, 0.142712/step Wall: 69183.4, 0.143355/step, 0.53758 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 486500 231.6298 758.0053 292.7769 42.9898 -22787.9797 1608.8096 6.7839 0.0000 4319.1389 -15527.8455 311.3213 -15508.9034 -15510.1102 315.4623 PRESSURE: 486550 0 0 0 0 0 0 0 0 0 GPRESSURE: 486550 0 0 0 0 0 0 0 0 0 PRESSAVG: 486550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486550 0 0 0 0 0 0 0 0 0 ENERGY: 486550 212.5488 724.2969 293.9240 44.0903 -22916.5110 1663.0095 3.8247 0.0000 4444.6293 -15530.1875 320.3666 -15511.7479 -15510.8191 317.0316 PRESSURE: 486600 0 0 0 0 0 0 0 0 0 GPRESSURE: 486600 0 0 0 0 0 0 0 0 0 PRESSAVG: 486600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486600 0 0 0 0 0 0 0 0 0 ENERGY: 486600 236.4825 712.1818 294.8405 45.7469 -22734.5029 1511.9985 10.7515 0.0000 4393.5030 -15528.9982 316.6814 -15510.3516 -15510.2206 317.3190 PRESSURE: 486650 0 0 0 0 0 0 0 0 0 GPRESSURE: 486650 0 0 0 0 0 0 0 0 0 PRESSAVG: 486650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486650 0 0 0 0 0 0 0 0 0 ENERGY: 486650 251.2221 719.3942 298.0828 36.1443 -22902.1258 1631.2282 6.7124 0.0000 4430.0836 -15529.2582 319.3181 -15510.5540 -15510.9197 316.3151 PRESSURE: 486700 0 0 0 0 0 0 0 0 0 GPRESSURE: 486700 0 0 0 0 0 0 0 0 0 PRESSAVG: 486700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486700 0 0 0 0 0 0 0 0 0 ENERGY: 486700 242.0051 729.6488 302.3105 37.2244 -22863.6444 1631.5643 7.1359 0.0000 4384.3364 -15529.4191 316.0207 -15510.8947 -15510.2387 316.2818 PRESSURE: 486750 0 0 0 0 0 0 0 0 0 GPRESSURE: 486750 0 0 0 0 0 0 0 0 0 PRESSAVG: 486750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486750 0 0 0 0 0 0 0 0 0 ENERGY: 486750 231.0807 758.7122 305.0496 42.1997 -22830.2926 1646.5562 2.0823 0.0000 4316.3325 -15528.2794 311.1190 -15509.3850 -15510.3516 315.5273 PRESSURE: 486800 0 0 0 0 0 0 0 0 0 GPRESSURE: 486800 0 0 0 0 0 0 0 0 0 PRESSAVG: 486800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486800 0 0 0 0 0 0 0 0 0 ENERGY: 486800 242.3044 700.3932 289.0770 42.2775 -22840.7708 1651.1918 5.1353 0.0000 4380.7135 -15529.6781 315.7595 -15511.2213 -15510.7992 315.2863 PRESSURE: 486850 0 0 0 0 0 0 0 0 0 GPRESSURE: 486850 0 0 0 0 0 0 0 0 0 PRESSAVG: 486850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486850 0 0 0 0 0 0 0 0 0 ENERGY: 486850 241.1397 747.7813 290.9020 48.3308 -22871.8417 1639.8114 3.2497 0.0000 4371.7171 -15528.9096 315.1111 -15510.1973 -15510.2958 314.9737 PRESSURE: 486900 0 0 0 0 0 0 0 0 0 GPRESSURE: 486900 0 0 0 0 0 0 0 0 0 PRESSAVG: 486900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486900 0 0 0 0 0 0 0 0 0 ENERGY: 486900 248.8535 723.4970 305.5034 46.4263 -22881.0517 1564.3674 1.5200 0.0000 4460.9280 -15529.9561 321.5414 -15511.5176 -15510.6114 315.5665 PRESSURE: 486950 0 0 0 0 0 0 0 0 0 GPRESSURE: 486950 0 0 0 0 0 0 0 0 0 PRESSAVG: 486950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486950 0 0 0 0 0 0 0 0 0 ENERGY: 486950 262.7315 751.2884 297.6699 43.0610 -22801.9465 1561.0806 4.3674 0.0000 4354.2018 -15527.5459 313.8486 -15508.4826 -15510.4723 315.1618 PRESSURE: 487000 0 0 0 0 0 0 0 0 0 GPRESSURE: 487000 0 0 0 0 0 0 0 0 0 PRESSAVG: 487000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487000 0 0 0 0 0 0 0 0 0 TIMING: 487000 CPU: 69179.6, 0.14248/step Wall: 69254.6, 0.14246/step, 0.514439 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 487000 257.1894 722.8822 279.4798 41.1489 -22864.4458 1617.4768 1.6242 0.0000 4416.2392 -15528.4053 318.3202 -15509.4732 -15510.6597 316.9969 PRESSURE: 487050 0 0 0 0 0 0 0 0 0 GPRESSURE: 487050 0 0 0 0 0 0 0 0 0 PRESSAVG: 487050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487050 0 0 0 0 0 0 0 0 0 ENERGY: 487050 258.8907 734.4408 283.8061 42.0678 -22829.9380 1569.5501 4.5334 0.0000 4408.0808 -15528.5683 317.7322 -15509.8650 -15510.4654 316.7627 PRESSURE: 487100 0 0 0 0 0 0 0 0 0 GPRESSURE: 487100 0 0 0 0 0 0 0 0 0 PRESSAVG: 487100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487100 0 0 0 0 0 0 0 0 0 ENERGY: 487100 224.6670 725.3906 288.3627 43.6634 -22808.9713 1568.7874 8.2039 0.0000 4420.8723 -15529.0240 318.6542 -15510.2900 -15510.7313 315.8796 PRESSURE: 487150 0 0 0 0 0 0 0 0 0 GPRESSURE: 487150 0 0 0 0 0 0 0 0 0 PRESSAVG: 487150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487150 0 0 0 0 0 0 0 0 0 ENERGY: 487150 247.1679 695.8396 296.9571 38.2007 -22733.7312 1522.3330 4.8925 0.0000 4399.0328 -15529.3075 317.0800 -15510.9177 -15510.6972 314.4485 PRESSURE: 487200 0 0 0 0 0 0 0 0 0 GPRESSURE: 487200 0 0 0 0 0 0 0 0 0 PRESSAVG: 487200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487200 0 0 0 0 0 0 0 0 0 ENERGY: 487200 223.8166 723.4209 313.2330 51.3023 -22875.7333 1659.9927 5.1220 0.0000 4368.4163 -15530.4294 314.8732 -15512.3521 -15510.1343 316.3932 PRESSURE: 487250 0 0 0 0 0 0 0 0 0 GPRESSURE: 487250 0 0 0 0 0 0 0 0 0 PRESSAVG: 487250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487250 0 0 0 0 0 0 0 0 0 ENERGY: 487250 234.7277 695.2192 284.9282 46.9561 -22785.1100 1661.9775 5.8035 0.0000 4326.3749 -15529.1227 311.8429 -15510.6874 -15510.2133 314.3664 PRESSURE: 487300 0 0 0 0 0 0 0 0 0 GPRESSURE: 487300 0 0 0 0 0 0 0 0 0 PRESSAVG: 487300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487300 0 0 0 0 0 0 0 0 0 ENERGY: 487300 245.1588 745.7108 288.1871 40.8470 -22756.0812 1533.3239 2.4065 0.0000 4372.7312 -15527.7158 315.1842 -15508.8295 -15510.2002 315.0299 PRESSURE: 487350 0 0 0 0 0 0 0 0 0 GPRESSURE: 487350 0 0 0 0 0 0 0 0 0 PRESSAVG: 487350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487350 0 0 0 0 0 0 0 0 0 ENERGY: 487350 238.8985 722.3026 303.1359 47.6437 -22846.6883 1609.8793 4.2896 0.0000 4392.0060 -15528.5327 316.5735 -15510.0265 -15510.3077 317.7539 PRESSURE: 487400 0 0 0 0 0 0 0 0 0 GPRESSURE: 487400 0 0 0 0 0 0 0 0 0 PRESSAVG: 487400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487400 0 0 0 0 0 0 0 0 0 ENERGY: 487400 224.3936 729.1488 299.9809 42.8198 -22753.0346 1538.2675 3.8284 0.0000 4386.1584 -15528.4373 316.1520 -15509.9893 -15510.5442 315.0949 PRESSURE: 487450 0 0 0 0 0 0 0 0 0 GPRESSURE: 487450 0 0 0 0 0 0 0 0 0 PRESSAVG: 487450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487450 0 0 0 0 0 0 0 0 0 ENERGY: 487450 241.6345 736.4207 293.8470 37.7698 -22855.3143 1584.5582 2.9555 0.0000 4428.8835 -15529.2453 319.2316 -15510.7349 -15510.9842 317.0894 PRESSURE: 487500 0 0 0 0 0 0 0 0 0 GPRESSURE: 487500 0 0 0 0 0 0 0 0 0 PRESSAVG: 487500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487500 0 0 0 0 0 0 0 0 0 TIMING: 487500 CPU: 69250.4, 0.1416/step Wall: 69325.4, 0.141581/step, 0.491599 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 487500 250.5081 686.1279 291.5893 46.9055 -22957.9052 1774.4054 2.1975 0.0000 4377.5060 -15528.6656 315.5284 -15510.0265 -15510.1804 318.4420 PRESSURE: 487550 0 0 0 0 0 0 0 0 0 GPRESSURE: 487550 0 0 0 0 0 0 0 0 0 PRESSAVG: 487550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487550 0 0 0 0 0 0 0 0 0 ENERGY: 487550 205.8403 698.9453 302.6564 36.4916 -22727.5003 1579.9955 5.9681 0.0000 4368.4090 -15529.1940 314.8727 -15510.9498 -15510.4249 317.6295 PRESSURE: 487600 0 0 0 0 0 0 0 0 0 GPRESSURE: 487600 0 0 0 0 0 0 0 0 0 PRESSAVG: 487600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487600 0 0 0 0 0 0 0 0 0 ENERGY: 487600 235.3589 726.1603 285.9210 43.2575 -22668.2919 1493.8012 2.7972 0.0000 4352.7260 -15528.2699 313.7422 -15509.5914 -15510.5745 312.8118 PRESSURE: 487650 0 0 0 0 0 0 0 0 0 GPRESSURE: 487650 0 0 0 0 0 0 0 0 0 PRESSAVG: 487650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487650 0 0 0 0 0 0 0 0 0 ENERGY: 487650 231.3987 688.3616 289.8873 36.6840 -22811.7023 1661.9365 3.8846 0.0000 4369.8959 -15529.6538 314.9798 -15511.4311 -15510.2993 315.2361 PRESSURE: 487700 0 0 0 0 0 0 0 0 0 GPRESSURE: 487700 0 0 0 0 0 0 0 0 0 PRESSAVG: 487700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487700 0 0 0 0 0 0 0 0 0 ENERGY: 487700 245.4484 695.8650 296.9790 41.9345 -22918.5365 1701.3113 5.8404 0.0000 4402.7233 -15528.4345 317.3460 -15509.6481 -15510.8494 318.1653 PRESSURE: 487750 0 0 0 0 0 0 0 0 0 GPRESSURE: 487750 0 0 0 0 0 0 0 0 0 PRESSAVG: 487750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487750 0 0 0 0 0 0 0 0 0 ENERGY: 487750 248.0327 701.1100 295.7405 49.8474 -22913.4924 1723.1115 4.2009 0.0000 4363.1570 -15528.2923 314.4941 -15509.5602 -15510.3170 318.2663 PRESSURE: 487800 0 0 0 0 0 0 0 0 0 GPRESSURE: 487800 0 0 0 0 0 0 0 0 0 PRESSAVG: 487800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487800 0 0 0 0 0 0 0 0 0 ENERGY: 487800 235.1635 700.4351 310.2465 46.8349 -22836.6402 1641.6414 3.4378 0.0000 4369.0216 -15529.8595 314.9168 -15511.6004 -15510.6246 317.0804 PRESSURE: 487850 0 0 0 0 0 0 0 0 0 GPRESSURE: 487850 0 0 0 0 0 0 0 0 0 PRESSAVG: 487850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487850 0 0 0 0 0 0 0 0 0 ENERGY: 487850 218.1663 710.6191 290.8409 43.5474 -22786.6066 1656.5898 4.6801 0.0000 4332.6140 -15529.5490 312.2926 -15511.4512 -15510.7410 312.4748 PRESSURE: 487900 0 0 0 0 0 0 0 0 0 GPRESSURE: 487900 0 0 0 0 0 0 0 0 0 PRESSAVG: 487900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487900 0 0 0 0 0 0 0 0 0 ENERGY: 487900 227.8083 688.2039 298.6110 41.4457 -22697.4755 1564.4890 6.7784 0.0000 4340.9433 -15529.1959 312.8929 -15510.8596 -15510.8716 312.4463 PRESSURE: 487950 0 0 0 0 0 0 0 0 0 GPRESSURE: 487950 0 0 0 0 0 0 0 0 0 PRESSAVG: 487950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487950 0 0 0 0 0 0 0 0 0 ENERGY: 487950 233.8496 697.2514 296.3445 43.8666 -22745.4536 1546.7277 5.1953 0.0000 4392.4691 -15529.7495 316.6069 -15511.6022 -15510.4319 313.8194 PRESSURE: 488000 0 0 0 0 0 0 0 0 0 GPRESSURE: 488000 0 0 0 0 0 0 0 0 0 PRESSAVG: 488000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488000 0 0 0 0 0 0 0 0 0 TIMING: 488000 CPU: 69321.4, 0.141892/step Wall: 69396.4, 0.141872/step, 0.472906 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 488000 220.0760 712.5205 313.4422 40.5972 -22780.9310 1606.9752 0.4149 0.0000 4359.0244 -15527.8806 314.1962 -15509.0629 -15510.5582 316.1264 PRESSURE: 488050 0 0 0 0 0 0 0 0 0 GPRESSURE: 488050 0 0 0 0 0 0 0 0 0 PRESSAVG: 488050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488050 0 0 0 0 0 0 0 0 0 ENERGY: 488050 226.2177 748.3729 295.9228 43.5435 -22801.3261 1631.2224 4.9087 0.0000 4322.4979 -15528.6401 311.5634 -15510.0226 -15510.2692 313.4778 PRESSURE: 488100 0 0 0 0 0 0 0 0 0 GPRESSURE: 488100 0 0 0 0 0 0 0 0 0 PRESSAVG: 488100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488100 0 0 0 0 0 0 0 0 0 ENERGY: 488100 217.5129 685.1505 321.2781 38.5366 -22879.3404 1666.3699 3.9491 0.0000 4416.5724 -15529.9708 318.3442 -15511.7669 -15511.0679 313.9464 PRESSURE: 488150 0 0 0 0 0 0 0 0 0 GPRESSURE: 488150 0 0 0 0 0 0 0 0 0 PRESSAVG: 488150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488150 0 0 0 0 0 0 0 0 0 ENERGY: 488150 237.1439 689.6637 305.0490 43.7884 -22867.8811 1655.9470 2.9851 0.0000 4402.6408 -15530.6632 317.3401 -15512.7648 -15510.8889 317.2963 PRESSURE: 488200 0 0 0 0 0 0 0 0 0 GPRESSURE: 488200 0 0 0 0 0 0 0 0 0 PRESSAVG: 488200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488200 0 0 0 0 0 0 0 0 0 ENERGY: 488200 235.2434 677.9932 304.3425 48.4182 -22750.8175 1606.1750 1.0048 0.0000 4348.1399 -15529.5004 313.4117 -15511.1721 -15510.5448 314.6105 PRESSURE: 488250 0 0 0 0 0 0 0 0 0 GPRESSURE: 488250 0 0 0 0 0 0 0 0 0 PRESSAVG: 488250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488250 0 0 0 0 0 0 0 0 0 ENERGY: 488250 239.2809 696.3666 294.0924 35.2694 -22659.1309 1517.6507 3.0278 0.0000 4344.2602 -15529.1830 313.1320 -15511.0815 -15510.2608 314.0265 PRESSURE: 488300 0 0 0 0 0 0 0 0 0 GPRESSURE: 488300 0 0 0 0 0 0 0 0 0 PRESSAVG: 488300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488300 0 0 0 0 0 0 0 0 0 ENERGY: 488300 222.1793 699.4158 302.8556 41.7816 -22848.5187 1661.3284 5.5404 0.0000 4386.4853 -15528.9322 316.1756 -15510.4774 -15510.5031 315.9881 PRESSURE: 488350 0 0 0 0 0 0 0 0 0 GPRESSURE: 488350 0 0 0 0 0 0 0 0 0 PRESSAVG: 488350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488350 0 0 0 0 0 0 0 0 0 ENERGY: 488350 217.0906 751.2962 302.5176 46.1170 -22873.5058 1676.4004 6.7538 0.0000 4346.1230 -15527.2072 313.2663 -15508.0015 -15510.4589 315.8889 PRESSURE: 488400 0 0 0 0 0 0 0 0 0 GPRESSURE: 488400 0 0 0 0 0 0 0 0 0 PRESSAVG: 488400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488400 0 0 0 0 0 0 0 0 0 ENERGY: 488400 232.5350 680.0348 306.8888 47.0868 -22773.4803 1626.2393 6.3846 0.0000 4344.5980 -15529.7130 313.1564 -15511.4215 -15510.5097 314.8852 PRESSURE: 488450 0 0 0 0 0 0 0 0 0 GPRESSURE: 488450 0 0 0 0 0 0 0 0 0 PRESSAVG: 488450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488450 0 0 0 0 0 0 0 0 0 ENERGY: 488450 252.6999 709.9092 302.2281 40.9422 -22816.3808 1620.3912 2.8851 0.0000 4357.6837 -15529.6414 314.0996 -15511.4140 -15510.6149 312.5747 PRESSURE: 488500 0 0 0 0 0 0 0 0 0 GPRESSURE: 488500 0 0 0 0 0 0 0 0 0 PRESSAVG: 488500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488500 0 0 0 0 0 0 0 0 0 TIMING: 488500 CPU: 69392.5, 0.142188/step Wall: 69467.8, 0.142804/step, 0.456179 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 488500 244.4928 717.5622 312.5010 44.2909 -22728.1679 1588.1696 1.7705 0.0000 4290.6749 -15528.7060 309.2696 -15510.4303 -15510.3021 313.0749 PRESSURE: 488550 0 0 0 0 0 0 0 0 0 GPRESSURE: 488550 0 0 0 0 0 0 0 0 0 PRESSAVG: 488550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488550 0 0 0 0 0 0 0 0 0 ENERGY: 488550 253.3929 726.7560 302.1146 42.3196 -22866.2701 1674.7103 3.5298 0.0000 4335.5574 -15527.8895 312.5047 -15509.0812 -15510.4823 314.3272 PRESSURE: 488600 0 0 0 0 0 0 0 0 0 GPRESSURE: 488600 0 0 0 0 0 0 0 0 0 PRESSAVG: 488600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488600 0 0 0 0 0 0 0 0 0 ENERGY: 488600 243.7190 707.7453 295.0348 38.1798 -22756.8595 1523.4497 6.6581 0.0000 4412.0349 -15530.0378 318.0172 -15511.9446 -15510.6160 314.2592 PRESSURE: 488650 0 0 0 0 0 0 0 0 0 GPRESSURE: 488650 0 0 0 0 0 0 0 0 0 PRESSAVG: 488650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488650 0 0 0 0 0 0 0 0 0 ENERGY: 488650 216.5181 681.7838 313.4367 39.3870 -22761.1477 1603.6362 3.2258 0.0000 4372.0622 -15531.0980 315.1360 -15513.2257 -15510.8212 313.6053 PRESSURE: 488700 0 0 0 0 0 0 0 0 0 GPRESSURE: 488700 0 0 0 0 0 0 0 0 0 PRESSAVG: 488700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488700 0 0 0 0 0 0 0 0 0 ENERGY: 488700 244.1230 717.2447 297.5852 42.6551 -22886.1469 1699.6297 3.8990 0.0000 4352.5875 -15528.4226 313.7322 -15509.5374 -15510.7565 315.4832 PRESSURE: 488750 0 0 0 0 0 0 0 0 0 GPRESSURE: 488750 0 0 0 0 0 0 0 0 0 PRESSAVG: 488750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488750 0 0 0 0 0 0 0 0 0 ENERGY: 488750 243.5846 730.2207 299.4604 31.3454 -22740.3980 1548.2550 5.3002 0.0000 4351.9698 -15530.2619 313.6877 -15512.1840 -15510.2812 314.2473 PRESSURE: 488800 0 0 0 0 0 0 0 0 0 GPRESSURE: 488800 0 0 0 0 0 0 0 0 0 PRESSAVG: 488800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488800 0 0 0 0 0 0 0 0 0 ENERGY: 488800 223.9716 708.7606 282.3577 42.3365 -22676.8784 1585.1618 6.8114 0.0000 4298.8073 -15528.6715 309.8558 -15510.1564 -15510.0035 314.2437 PRESSURE: 488850 0 0 0 0 0 0 0 0 0 GPRESSURE: 488850 0 0 0 0 0 0 0 0 0 PRESSAVG: 488850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488850 0 0 0 0 0 0 0 0 0 ENERGY: 488850 223.6635 729.9349 295.2525 42.8055 -22687.5630 1547.4181 4.2278 0.0000 4314.7260 -15529.5348 311.0032 -15511.2768 -15510.4551 312.6200 PRESSURE: 488900 0 0 0 0 0 0 0 0 0 GPRESSURE: 488900 0 0 0 0 0 0 0 0 0 PRESSAVG: 488900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488900 0 0 0 0 0 0 0 0 0 ENERGY: 488900 235.4585 690.2968 298.3860 39.2292 -22831.5187 1660.9443 2.7533 0.0000 4374.1801 -15530.2707 315.2886 -15511.9815 -15510.8194 312.3836 PRESSURE: 488950 0 0 0 0 0 0 0 0 0 GPRESSURE: 488950 0 0 0 0 0 0 0 0 0 PRESSAVG: 488950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488950 0 0 0 0 0 0 0 0 0 ENERGY: 488950 212.1743 709.0984 299.5065 43.1997 -22794.3332 1548.3172 4.4151 0.0000 4446.6423 -15530.9798 320.5117 -15513.0178 -15510.1548 315.6375 PRESSURE: 489000 0 0 0 0 0 0 0 0 0 GPRESSURE: 489000 0 0 0 0 0 0 0 0 0 PRESSAVG: 489000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489000 0 0 0 0 0 0 0 0 0 TIMING: 489000 CPU: 69463.1, 0.141227/step Wall: 69538.4, 0.141208/step, 0.431468 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 489000 224.7390 724.1854 288.8140 46.6025 -22810.8361 1582.0948 4.2742 0.0000 4411.5072 -15528.6189 317.9791 -15510.0976 -15510.5166 315.9872 PRESSURE: 489050 0 0 0 0 0 0 0 0 0 GPRESSURE: 489050 0 0 0 0 0 0 0 0 0 PRESSAVG: 489050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489050 0 0 0 0 0 0 0 0 0 ENERGY: 489050 233.6344 717.8859 285.2867 52.1800 -22857.6201 1586.4910 2.5102 0.0000 4450.5509 -15529.0809 320.7934 -15510.5970 -15510.9756 317.3540 PRESSURE: 489100 0 0 0 0 0 0 0 0 0 GPRESSURE: 489100 0 0 0 0 0 0 0 0 0 PRESSAVG: 489100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489100 0 0 0 0 0 0 0 0 0 ENERGY: 489100 223.9220 732.3573 296.9809 40.0400 -22828.8472 1644.7883 4.7918 0.0000 4356.8684 -15529.0984 314.0408 -15510.6052 -15510.3407 317.1529 PRESSURE: 489150 0 0 0 0 0 0 0 0 0 GPRESSURE: 489150 0 0 0 0 0 0 0 0 0 PRESSAVG: 489150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489150 0 0 0 0 0 0 0 0 0 ENERGY: 489150 227.0223 732.8227 296.6337 39.9796 -22915.5617 1664.2749 4.0503 0.0000 4421.1152 -15529.6628 318.6717 -15511.2584 -15510.4833 315.4549 PRESSURE: 489200 0 0 0 0 0 0 0 0 0 GPRESSURE: 489200 0 0 0 0 0 0 0 0 0 PRESSAVG: 489200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489200 0 0 0 0 0 0 0 0 0 ENERGY: 489200 249.0936 703.4851 304.1690 45.1676 -22992.0439 1712.3338 1.8057 0.0000 4446.5475 -15529.4416 320.5048 -15510.7186 -15510.5142 321.1418 PRESSURE: 489250 0 0 0 0 0 0 0 0 0 GPRESSURE: 489250 0 0 0 0 0 0 0 0 0 PRESSAVG: 489250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489250 0 0 0 0 0 0 0 0 0 ENERGY: 489250 232.8273 718.6505 306.6051 46.5550 -22775.8783 1572.7056 2.7307 0.0000 4366.7147 -15529.0895 314.7505 -15510.4891 -15510.2540 315.5800 PRESSURE: 489300 0 0 0 0 0 0 0 0 0 GPRESSURE: 489300 0 0 0 0 0 0 0 0 0 PRESSAVG: 489300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489300 0 0 0 0 0 0 0 0 0 ENERGY: 489300 257.3990 709.1150 326.7072 48.6994 -22638.6600 1509.0449 2.7247 0.0000 4256.4385 -15528.5312 306.8019 -15509.9996 -15510.2792 311.9696 PRESSURE: 489350 0 0 0 0 0 0 0 0 0 GPRESSURE: 489350 0 0 0 0 0 0 0 0 0 PRESSAVG: 489350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489350 0 0 0 0 0 0 0 0 0 ENERGY: 489350 241.9488 705.6883 319.3398 45.9850 -22682.6647 1493.1636 4.3940 0.0000 4343.1661 -15528.9791 313.0532 -15510.6918 -15510.1049 311.6180 PRESSURE: 489400 0 0 0 0 0 0 0 0 0 GPRESSURE: 489400 0 0 0 0 0 0 0 0 0 PRESSAVG: 489400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489400 0 0 0 0 0 0 0 0 0 ENERGY: 489400 222.2534 675.6816 305.0154 44.0215 -22838.6373 1696.7552 4.2894 0.0000 4360.7545 -15529.8663 314.3209 -15511.6797 -15510.6640 314.2857 PRESSURE: 489450 0 0 0 0 0 0 0 0 0 GPRESSURE: 489450 0 0 0 0 0 0 0 0 0 PRESSAVG: 489450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489450 0 0 0 0 0 0 0 0 0 ENERGY: 489450 248.7728 691.2830 316.6928 52.0875 -22695.5217 1559.7250 4.1055 0.0000 4293.6514 -15529.2036 309.4842 -15510.9095 -15510.1619 313.5765 PRESSURE: 489500 0 0 0 0 0 0 0 0 0 GPRESSURE: 489500 0 0 0 0 0 0 0 0 0 PRESSAVG: 489500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489500 0 0 0 0 0 0 0 0 0 TIMING: 489500 CPU: 69534.5, 0.142846/step Wall: 69609.8, 0.142828/step, 0.41658 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 489500 233.0106 713.3943 302.5056 41.2665 -22691.0259 1541.4082 8.1889 0.0000 4323.4787 -15527.7731 311.6341 -15509.0714 -15510.1399 311.9284 PRESSURE: 489550 0 0 0 0 0 0 0 0 0 GPRESSURE: 489550 0 0 0 0 0 0 0 0 0 PRESSAVG: 489550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489550 0 0 0 0 0 0 0 0 0 ENERGY: 489550 246.4701 734.8126 294.7189 47.2236 -22842.0463 1612.1573 4.3321 0.0000 4373.0347 -15529.2971 315.2061 -15510.7883 -15510.2100 314.0160 PRESSURE: 489600 0 0 0 0 0 0 0 0 0 GPRESSURE: 489600 0 0 0 0 0 0 0 0 0 PRESSAVG: 489600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489600 0 0 0 0 0 0 0 0 0 ENERGY: 489600 230.2026 717.2117 294.6552 45.8839 -22792.3479 1633.4773 1.5877 0.0000 4341.6091 -15527.7206 312.9409 -15508.7295 -15510.0735 317.6023 PRESSURE: 489650 0 0 0 0 0 0 0 0 0 GPRESSURE: 489650 0 0 0 0 0 0 0 0 0 PRESSAVG: 489650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489650 0 0 0 0 0 0 0 0 0 ENERGY: 489650 243.8980 717.0979 289.9234 38.1667 -22800.4291 1586.6991 6.3619 0.0000 4388.6168 -15529.6654 316.3292 -15511.2015 -15510.4465 313.7379 PRESSURE: 489700 0 0 0 0 0 0 0 0 0 GPRESSURE: 489700 0 0 0 0 0 0 0 0 0 PRESSAVG: 489700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489700 0 0 0 0 0 0 0 0 0 ENERGY: 489700 240.7776 714.6008 299.3812 43.3874 -22808.9875 1618.8527 6.3809 0.0000 4356.2557 -15529.3513 313.9966 -15510.5285 -15510.5524 313.1820 PRESSURE: 489750 0 0 0 0 0 0 0 0 0 GPRESSURE: 489750 0 0 0 0 0 0 0 0 0 PRESSAVG: 489750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489750 0 0 0 0 0 0 0 0 0 ENERGY: 489750 246.2304 690.6732 289.5393 41.5238 -22839.9193 1615.7362 2.5905 0.0000 4423.3725 -15530.2535 318.8344 -15511.6817 -15510.6457 316.6250 PRESSURE: 489800 0 0 0 0 0 0 0 0 0 GPRESSURE: 489800 0 0 0 0 0 0 0 0 0 PRESSAVG: 489800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489800 0 0 0 0 0 0 0 0 0 ENERGY: 489800 214.2191 721.5972 286.1093 41.9278 -22704.2728 1557.0543 4.7228 0.0000 4347.7903 -15530.8519 313.3865 -15512.7242 -15510.1259 315.4826 PRESSURE: 489850 0 0 0 0 0 0 0 0 0 GPRESSURE: 489850 0 0 0 0 0 0 0 0 0 PRESSAVG: 489850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489850 0 0 0 0 0 0 0 0 0 ENERGY: 489850 231.5378 722.0436 293.0048 39.0014 -22697.0470 1561.2999 4.0134 0.0000 4317.4120 -15528.7341 311.1968 -15509.9901 -15510.0747 313.0521 PRESSURE: 489900 0 0 0 0 0 0 0 0 0 GPRESSURE: 489900 0 0 0 0 0 0 0 0 0 PRESSAVG: 489900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489900 0 0 0 0 0 0 0 0 0 ENERGY: 489900 244.4076 714.3044 290.6148 39.5066 -22848.8499 1648.2625 4.1345 0.0000 4379.8174 -15527.8022 315.6950 -15508.9097 -15510.2419 313.6836 PRESSURE: 489950 0 0 0 0 0 0 0 0 0 GPRESSURE: 489950 0 0 0 0 0 0 0 0 0 PRESSAVG: 489950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489950 0 0 0 0 0 0 0 0 0 ENERGY: 489950 216.5363 723.8184 293.4184 40.7672 -22838.1484 1631.4672 3.1324 0.0000 4400.4110 -15528.5974 317.1793 -15510.1225 -15510.4479 316.5178 PRESSURE: 490000 0 0 0 0 0 0 0 0 0 GPRESSURE: 490000 0 0 0 0 0 0 0 0 0 PRESSAVG: 490000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490000 0 0 0 0 0 0 0 0 0 TIMING: 490000 CPU: 69605.4, 0.141786/step Wall: 69680.7, 0.141768/step, 0.393799 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 490000 217.6277 711.4987 303.1894 41.1701 -22788.4157 1607.6995 4.3045 0.0000 4374.0381 -15528.8877 315.2784 -15510.6253 -15510.2258 315.8784 PRESSURE: 490050 0 0 0 0 0 0 0 0 0 GPRESSURE: 490050 0 0 0 0 0 0 0 0 0 PRESSAVG: 490050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490050 0 0 0 0 0 0 0 0 0 ENERGY: 490050 253.3235 713.2271 308.5289 42.9267 -22797.6439 1604.3242 4.1807 0.0000 4342.3534 -15528.7793 312.9946 -15510.3973 -15510.6364 312.7997 PRESSURE: 490100 0 0 0 0 0 0 0 0 0 GPRESSURE: 490100 0 0 0 0 0 0 0 0 0 PRESSAVG: 490100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490100 0 0 0 0 0 0 0 0 0 ENERGY: 490100 234.4534 692.3126 296.2671 34.6192 -22829.3338 1632.1472 5.8059 0.0000 4405.3375 -15528.3911 317.5344 -15509.7389 -15510.2211 316.4801 PRESSURE: 490150 0 0 0 0 0 0 0 0 0 GPRESSURE: 490150 0 0 0 0 0 0 0 0 0 PRESSAVG: 490150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490150 0 0 0 0 0 0 0 0 0 ENERGY: 490150 233.2144 695.2396 292.7414 37.0513 -22728.5298 1596.3996 5.0112 0.0000 4339.9153 -15528.9571 312.8188 -15510.4314 -15510.3897 316.4291 PRESSURE: 490200 0 0 0 0 0 0 0 0 0 GPRESSURE: 490200 0 0 0 0 0 0 0 0 0 PRESSAVG: 490200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490200 0 0 0 0 0 0 0 0 0 ENERGY: 490200 228.1525 712.1131 300.3906 41.6058 -22738.2628 1555.4948 5.9480 0.0000 4366.1184 -15528.4397 314.7075 -15509.8979 -15510.2258 312.6085 PRESSURE: 490250 0 0 0 0 0 0 0 0 0 GPRESSURE: 490250 0 0 0 0 0 0 0 0 0 PRESSAVG: 490250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490250 0 0 0 0 0 0 0 0 0 ENERGY: 490250 229.5191 728.5858 294.6389 51.4931 -22724.1734 1518.5576 6.5830 0.0000 4365.4154 -15529.3805 314.6569 -15510.9279 -15510.6307 314.0136 PRESSURE: 490300 0 0 0 0 0 0 0 0 0 GPRESSURE: 490300 0 0 0 0 0 0 0 0 0 PRESSAVG: 490300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490300 0 0 0 0 0 0 0 0 0 ENERGY: 490300 228.3249 723.9759 292.3355 35.6271 -22791.3674 1642.4060 4.4137 0.0000 4334.7345 -15529.5495 312.4454 -15511.3795 -15509.9125 314.4234 PRESSURE: 490350 0 0 0 0 0 0 0 0 0 GPRESSURE: 490350 0 0 0 0 0 0 0 0 0 PRESSAVG: 490350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490350 0 0 0 0 0 0 0 0 0 ENERGY: 490350 238.4376 747.3499 300.6390 41.7550 -22922.4040 1669.4168 4.5746 0.0000 4391.2662 -15528.9647 316.5202 -15510.5469 -15510.5722 316.0660 PRESSURE: 490400 0 0 0 0 0 0 0 0 0 GPRESSURE: 490400 0 0 0 0 0 0 0 0 0 PRESSAVG: 490400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490400 0 0 0 0 0 0 0 0 0 ENERGY: 490400 246.0593 744.0512 310.1058 42.7467 -22815.1961 1636.3305 2.5362 0.0000 4306.1732 -15527.1930 310.3867 -15508.4045 -15509.8810 314.5944 PRESSURE: 490450 0 0 0 0 0 0 0 0 0 GPRESSURE: 490450 0 0 0 0 0 0 0 0 0 PRESSAVG: 490450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490450 0 0 0 0 0 0 0 0 0 ENERGY: 490450 234.2843 721.2446 306.7473 33.5174 -22687.0067 1519.9875 5.8528 0.0000 4337.5318 -15527.8411 312.6470 -15509.4427 -15510.0559 312.6093 PRESSURE: 490500 0 0 0 0 0 0 0 0 0 GPRESSURE: 490500 0 0 0 0 0 0 0 0 0 PRESSAVG: 490500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490500 0 0 0 0 0 0 0 0 0 TIMING: 490500 CPU: 69676.1, 0.141311/step Wall: 69751.7, 0.141956/step, 0.374606 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 490500 247.1709 714.5047 304.8714 46.5572 -22778.6255 1554.9661 1.8533 0.0000 4379.5790 -15529.1230 315.6778 -15511.0112 -15510.5870 313.3130 PRESSURE: 490550 0 0 0 0 0 0 0 0 0 GPRESSURE: 490550 0 0 0 0 0 0 0 0 0 PRESSAVG: 490550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490550 0 0 0 0 0 0 0 0 0 ENERGY: 490550 236.6308 712.2961 312.0372 44.4636 -22931.0124 1694.0110 4.1742 0.0000 4398.2165 -15529.1830 317.0212 -15510.8463 -15510.3957 315.6580 PRESSURE: 490600 0 0 0 0 0 0 0 0 0 GPRESSURE: 490600 0 0 0 0 0 0 0 0 0 PRESSAVG: 490600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490600 0 0 0 0 0 0 0 0 0 ENERGY: 490600 237.9384 720.8365 313.1867 41.1396 -22919.6875 1722.3771 4.0887 0.0000 4351.7078 -15528.4127 313.6688 -15509.5845 -15510.5366 316.6574 PRESSURE: 490650 0 0 0 0 0 0 0 0 0 GPRESSURE: 490650 0 0 0 0 0 0 0 0 0 PRESSAVG: 490650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490650 0 0 0 0 0 0 0 0 0 ENERGY: 490650 229.1526 702.3385 299.4906 48.9384 -22692.0387 1524.1293 4.1165 0.0000 4355.0657 -15528.8071 313.9109 -15510.4214 -15509.9885 313.9378 PRESSURE: 490700 0 0 0 0 0 0 0 0 0 GPRESSURE: 490700 0 0 0 0 0 0 0 0 0 PRESSAVG: 490700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490700 0 0 0 0 0 0 0 0 0 ENERGY: 490700 227.3744 685.6533 300.7995 43.5133 -22870.1741 1669.9296 6.1316 0.0000 4406.9507 -15529.8218 317.6507 -15511.6885 -15510.3848 315.7190 PRESSURE: 490750 0 0 0 0 0 0 0 0 0 GPRESSURE: 490750 0 0 0 0 0 0 0 0 0 PRESSAVG: 490750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490750 0 0 0 0 0 0 0 0 0 ENERGY: 490750 242.5374 717.8878 299.4580 35.1705 -22781.9567 1589.2912 4.5306 0.0000 4364.7997 -15528.2816 314.6125 -15509.8856 -15509.9501 316.0664 PRESSURE: 490800 0 0 0 0 0 0 0 0 0 GPRESSURE: 490800 0 0 0 0 0 0 0 0 0 PRESSAVG: 490800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490800 0 0 0 0 0 0 0 0 0 ENERGY: 490800 260.3679 716.7505 288.3758 38.5030 -22745.6626 1527.4749 1.2752 0.0000 4384.0173 -15528.8980 315.9977 -15510.7140 -15510.0361 315.1626 PRESSURE: 490850 0 0 0 0 0 0 0 0 0 GPRESSURE: 490850 0 0 0 0 0 0 0 0 0 PRESSAVG: 490850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490850 0 0 0 0 0 0 0 0 0 ENERGY: 490850 230.2095 700.0831 299.5684 49.0858 -22812.8306 1579.3542 2.2593 0.0000 4422.4693 -15529.8010 318.7693 -15511.9018 -15510.1331 317.2642 PRESSURE: 490900 0 0 0 0 0 0 0 0 0 GPRESSURE: 490900 0 0 0 0 0 0 0 0 0 PRESSAVG: 490900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490900 0 0 0 0 0 0 0 0 0 ENERGY: 490900 240.3590 693.9298 296.6714 40.1840 -22700.3052 1509.9294 3.6367 0.0000 4386.3854 -15529.2094 316.1684 -15511.3427 -15509.9855 315.1263 PRESSURE: 490950 0 0 0 0 0 0 0 0 0 GPRESSURE: 490950 0 0 0 0 0 0 0 0 0 PRESSAVG: 490950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490950 0 0 0 0 0 0 0 0 0 ENERGY: 490950 210.7810 708.9639 300.9659 37.8502 -22778.3269 1585.4392 2.5915 0.0000 4403.5922 -15528.1429 317.4086 -15509.7376 -15510.5193 314.3302 PRESSURE: 491000 0 0 0 0 0 0 0 0 0 GPRESSURE: 491000 0 0 0 0 0 0 0 0 0 PRESSAVG: 491000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491000 0 0 0 0 0 0 0 0 0 TIMING: 491000 CPU: 69746.8, 0.14159/step Wall: 69822.4, 0.141571/step, 0.353926 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 491000 221.2427 744.1345 310.7310 43.3255 -22840.6012 1604.7628 3.3242 0.0000 4386.3636 -15526.7169 316.1668 -15507.7944 -15510.1684 317.2662 PRESSURE: 491050 0 0 0 0 0 0 0 0 0 GPRESSURE: 491050 0 0 0 0 0 0 0 0 0 PRESSAVG: 491050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491050 0 0 0 0 0 0 0 0 0 ENERGY: 491050 220.2399 707.1556 306.1860 37.0684 -22665.2922 1558.2045 4.4285 0.0000 4303.4244 -15528.5849 310.1886 -15510.3373 -15509.8837 315.5607 PRESSURE: 491100 0 0 0 0 0 0 0 0 0 GPRESSURE: 491100 0 0 0 0 0 0 0 0 0 PRESSAVG: 491100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491100 0 0 0 0 0 0 0 0 0 ENERGY: 491100 235.7419 723.8908 286.8015 37.4745 -22756.9254 1550.3414 3.0240 0.0000 4391.1651 -15528.4860 316.5129 -15510.1345 -15510.0625 314.6233 PRESSURE: 491150 0 0 0 0 0 0 0 0 0 GPRESSURE: 491150 0 0 0 0 0 0 0 0 0 PRESSAVG: 491150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491150 0 0 0 0 0 0 0 0 0 ENERGY: 491150 229.2148 680.8634 300.2539 40.6750 -22770.7808 1596.1803 6.3333 0.0000 4387.9164 -15529.3437 316.2787 -15511.6964 -15509.8574 317.1155 PRESSURE: 491200 0 0 0 0 0 0 0 0 0 GPRESSURE: 491200 0 0 0 0 0 0 0 0 0 PRESSAVG: 491200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491200 0 0 0 0 0 0 0 0 0 ENERGY: 491200 236.9231 702.2155 303.2619 42.0793 -22872.2061 1708.4168 6.7164 0.0000 4345.0403 -15527.5528 313.1882 -15509.0811 -15510.0159 316.9494 PRESSURE: 491250 0 0 0 0 0 0 0 0 0 GPRESSURE: 491250 0 0 0 0 0 0 0 0 0 PRESSAVG: 491250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491250 0 0 0 0 0 0 0 0 0 ENERGY: 491250 256.0555 706.6327 290.7839 40.4080 -22872.2104 1630.7145 2.9627 0.0000 4416.8137 -15527.8395 318.3616 -15509.3102 -15510.2917 317.8164 PRESSURE: 491300 0 0 0 0 0 0 0 0 0 GPRESSURE: 491300 0 0 0 0 0 0 0 0 0 PRESSAVG: 491300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491300 0 0 0 0 0 0 0 0 0 ENERGY: 491300 233.0745 731.2867 303.3380 39.9550 -22738.5693 1595.6995 1.1050 0.0000 4306.8203 -15527.2903 310.4334 -15508.8172 -15509.7183 316.5090 PRESSURE: 491350 0 0 0 0 0 0 0 0 0 GPRESSURE: 491350 0 0 0 0 0 0 0 0 0 PRESSAVG: 491350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491350 0 0 0 0 0 0 0 0 0 ENERGY: 491350 244.2270 710.4013 307.9156 33.4566 -22620.7976 1490.6680 3.9624 0.0000 4302.2294 -15527.9373 310.1025 -15509.7810 -15510.0924 312.4367 PRESSURE: 491400 0 0 0 0 0 0 0 0 0 GPRESSURE: 491400 0 0 0 0 0 0 0 0 0 PRESSAVG: 491400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491400 0 0 0 0 0 0 0 0 0 ENERGY: 491400 238.6615 718.3412 294.3454 43.7542 -22589.1894 1445.7178 2.6019 0.0000 4318.9514 -15526.8160 311.3078 -15507.8986 -15510.1398 312.9902 PRESSURE: 491450 0 0 0 0 0 0 0 0 0 GPRESSURE: 491450 0 0 0 0 0 0 0 0 0 PRESSAVG: 491450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491450 0 0 0 0 0 0 0 0 0 ENERGY: 491450 222.0734 716.3661 300.7706 45.9743 -22827.2239 1646.3722 4.8056 0.0000 4362.5383 -15528.3235 314.4495 -15509.6630 -15510.1622 314.0076 PRESSURE: 491500 0 0 0 0 0 0 0 0 0 GPRESSURE: 491500 0 0 0 0 0 0 0 0 0 PRESSAVG: 491500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491500 0 0 0 0 0 0 0 0 0 TIMING: 491500 CPU: 69818.1, 0.142508/step Wall: 69893.7, 0.142487/step, 0.336427 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 491500 258.6644 695.0284 293.7352 40.1745 -22830.0805 1641.1341 1.9436 0.0000 4371.2057 -15528.1947 315.0742 -15509.6019 -15510.1003 315.1356 PRESSURE: 491550 0 0 0 0 0 0 0 0 0 GPRESSURE: 491550 0 0 0 0 0 0 0 0 0 PRESSAVG: 491550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491550 0 0 0 0 0 0 0 0 0 ENERGY: 491550 230.4183 702.3398 313.2457 43.8123 -22951.2404 1707.2526 5.2748 0.0000 4419.4201 -15529.4769 318.5495 -15511.3505 -15510.1669 317.3241 PRESSURE: 491600 0 0 0 0 0 0 0 0 0 GPRESSURE: 491600 0 0 0 0 0 0 0 0 0 PRESSAVG: 491600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491600 0 0 0 0 0 0 0 0 0 ENERGY: 491600 257.0860 719.7889 315.9909 33.0837 -22887.7924 1634.1825 0.4663 0.0000 4399.1088 -15528.0851 317.0855 -15509.4628 -15510.2351 315.5621 PRESSURE: 491650 0 0 0 0 0 0 0 0 0 GPRESSURE: 491650 0 0 0 0 0 0 0 0 0 PRESSAVG: 491650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491650 0 0 0 0 0 0 0 0 0 ENERGY: 491650 224.3922 692.1753 306.4678 38.6756 -22837.8928 1660.7246 3.1382 0.0000 4381.1027 -15531.2163 315.7876 -15513.3352 -15510.4871 316.9021 PRESSURE: 491700 0 0 0 0 0 0 0 0 0 GPRESSURE: 491700 0 0 0 0 0 0 0 0 0 PRESSAVG: 491700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491700 0 0 0 0 0 0 0 0 0 ENERGY: 491700 251.3458 707.5208 306.4856 44.3907 -22784.3188 1647.2607 5.0862 0.0000 4295.3596 -15526.8696 309.6073 -15507.7910 -15510.1906 315.2849 PRESSURE: 491750 0 0 0 0 0 0 0 0 0 GPRESSURE: 491750 0 0 0 0 0 0 0 0 0 PRESSAVG: 491750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491750 0 0 0 0 0 0 0 0 0 ENERGY: 491750 231.4329 696.5003 302.4387 40.9802 -22861.6331 1666.8991 4.9033 0.0000 4390.1146 -15528.3640 316.4372 -15509.7087 -15510.1205 317.9873 PRESSURE: 491800 0 0 0 0 0 0 0 0 0 GPRESSURE: 491800 0 0 0 0 0 0 0 0 0 PRESSAVG: 491800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491800 0 0 0 0 0 0 0 0 0 ENERGY: 491800 239.1115 683.7225 285.3306 39.3720 -22716.5637 1585.1100 4.8247 0.0000 4349.9377 -15529.1545 313.5412 -15510.7806 -15510.1308 314.2920 PRESSURE: 491850 0 0 0 0 0 0 0 0 0 GPRESSURE: 491850 0 0 0 0 0 0 0 0 0 PRESSAVG: 491850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491850 0 0 0 0 0 0 0 0 0 ENERGY: 491850 229.8314 728.8117 283.9882 40.8828 -22883.1169 1704.6251 3.6021 0.0000 4363.0193 -15528.3563 314.4842 -15509.8788 -15510.3546 314.8993 PRESSURE: 491900 0 0 0 0 0 0 0 0 0 GPRESSURE: 491900 0 0 0 0 0 0 0 0 0 PRESSAVG: 491900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491900 0 0 0 0 0 0 0 0 0 ENERGY: 491900 225.9050 692.5069 296.5628 42.2350 -22799.9417 1642.2535 6.7783 0.0000 4363.8262 -15529.8740 314.5423 -15512.0310 -15510.2144 315.2989 PRESSURE: 491950 0 0 0 0 0 0 0 0 0 GPRESSURE: 491950 0 0 0 0 0 0 0 0 0 PRESSAVG: 491950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491950 0 0 0 0 0 0 0 0 0 ENERGY: 491950 237.9743 687.5501 301.1088 49.8442 -22848.1213 1692.5500 7.0009 0.0000 4343.3740 -15528.7189 313.0681 -15510.4525 -15510.4564 314.5365 PRESSURE: 492000 0 0 0 0 0 0 0 0 0 GPRESSURE: 492000 0 0 0 0 0 0 0 0 0 PRESSAVG: 492000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492000 0 0 0 0 0 0 0 0 0 TIMING: 492000 CPU: 69889.1, 0.141988/step Wall: 69964.7, 0.141991/step, 0.315536 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 492000 230.9657 685.5414 299.3547 37.5953 -22787.0602 1650.4312 3.0301 0.0000 4351.0607 -15529.0810 313.6222 -15510.8344 -15510.2407 313.3605 PRESSURE: 492050 0 0 0 0 0 0 0 0 0 GPRESSURE: 492050 0 0 0 0 0 0 0 0 0 PRESSAVG: 492050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492050 0 0 0 0 0 0 0 0 0 ENERGY: 492050 244.3590 666.8032 284.1885 52.1306 -22804.7274 1674.9286 3.7692 0.0000 4350.3420 -15528.2063 313.5704 -15509.8260 -15510.0856 313.9846 PRESSURE: 492100 0 0 0 0 0 0 0 0 0 GPRESSURE: 492100 0 0 0 0 0 0 0 0 0 PRESSAVG: 492100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492100 0 0 0 0 0 0 0 0 0 ENERGY: 492100 229.9601 661.4263 294.6656 46.6301 -22847.5465 1681.8273 10.6929 0.0000 4393.7954 -15528.5488 316.7025 -15510.0600 -15510.3627 317.3504 PRESSURE: 492150 0 0 0 0 0 0 0 0 0 GPRESSURE: 492150 0 0 0 0 0 0 0 0 0 PRESSAVG: 492150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492150 0 0 0 0 0 0 0 0 0 ENERGY: 492150 226.7502 740.1041 303.1008 46.2658 -22874.3565 1673.0449 4.2310 0.0000 4352.7557 -15528.1039 313.7444 -15509.5541 -15510.0374 316.4712 PRESSURE: 492200 0 0 0 0 0 0 0 0 0 GPRESSURE: 492200 0 0 0 0 0 0 0 0 0 PRESSAVG: 492200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492200 0 0 0 0 0 0 0 0 0 ENERGY: 492200 241.5429 729.9301 284.7684 48.0648 -22830.6899 1629.7981 3.6714 0.0000 4363.8938 -15529.0205 314.5472 -15510.8083 -15510.1767 315.5293 PRESSURE: 492250 0 0 0 0 0 0 0 0 0 GPRESSURE: 492250 0 0 0 0 0 0 0 0 0 PRESSAVG: 492250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492250 0 0 0 0 0 0 0 0 0 ENERGY: 492250 225.5227 685.2179 298.9949 46.3994 -22819.7008 1704.5895 3.8552 0.0000 4326.5517 -15528.5693 311.8556 -15509.9793 -15510.6674 314.2943 PRESSURE: 492300 0 0 0 0 0 0 0 0 0 GPRESSURE: 492300 0 0 0 0 0 0 0 0 0 PRESSAVG: 492300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492300 0 0 0 0 0 0 0 0 0 ENERGY: 492300 248.8251 715.5023 291.0961 43.8358 -22814.1736 1601.1281 2.3807 0.0000 4382.6658 -15528.7398 315.9003 -15510.3006 -15510.3172 314.0792 PRESSURE: 492350 0 0 0 0 0 0 0 0 0 GPRESSURE: 492350 0 0 0 0 0 0 0 0 0 PRESSAVG: 492350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492350 0 0 0 0 0 0 0 0 0 ENERGY: 492350 229.1305 718.7541 298.7437 45.9087 -22668.2129 1526.7748 1.6914 0.0000 4319.8778 -15527.3319 311.3745 -15508.6551 -15510.0322 312.8750 PRESSURE: 492400 0 0 0 0 0 0 0 0 0 GPRESSURE: 492400 0 0 0 0 0 0 0 0 0 PRESSAVG: 492400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492400 0 0 0 0 0 0 0 0 0 ENERGY: 492400 242.9491 738.1074 307.2737 38.8473 -22797.4372 1610.2199 2.7073 0.0000 4328.5889 -15528.7437 312.0024 -15510.2241 -15510.3745 313.4455 PRESSURE: 492450 0 0 0 0 0 0 0 0 0 GPRESSURE: 492450 0 0 0 0 0 0 0 0 0 PRESSAVG: 492450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492450 0 0 0 0 0 0 0 0 0 ENERGY: 492450 237.3603 688.4569 289.7249 44.1994 -22761.6091 1648.6232 3.4015 0.0000 4321.2006 -15528.6423 311.4699 -15510.0517 -15510.3590 314.2542 PRESSURE: 492500 0 0 0 0 0 0 0 0 0 GPRESSURE: 492500 0 0 0 0 0 0 0 0 0 PRESSAVG: 492500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492500 0 0 0 0 0 0 0 0 0 TIMING: 492500 CPU: 69959.6, 0.141021/step Wall: 70035.5, 0.141662/step, 0.29513 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 492500 245.2188 703.6963 308.6067 38.2486 -22804.8559 1587.3312 1.9885 0.0000 4391.6569 -15528.1090 316.5483 -15509.5069 -15510.1664 316.1642 PRESSURE: 492550 0 0 0 0 0 0 0 0 0 GPRESSURE: 492550 0 0 0 0 0 0 0 0 0 PRESSAVG: 492550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492550 0 0 0 0 0 0 0 0 0 ENERGY: 492550 232.0084 701.7948 299.4552 41.9400 -22824.4532 1676.0387 2.9940 0.0000 4342.4535 -15527.7686 313.0018 -15509.0844 -15510.0812 313.5755 PRESSURE: 492600 0 0 0 0 0 0 0 0 0 GPRESSURE: 492600 0 0 0 0 0 0 0 0 0 PRESSAVG: 492600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492600 0 0 0 0 0 0 0 0 0 ENERGY: 492600 238.4537 683.6850 293.6307 35.3098 -22786.5917 1610.9204 8.4115 0.0000 4386.8871 -15529.2936 316.2045 -15511.0442 -15509.9972 314.8148 PRESSURE: 492650 0 0 0 0 0 0 0 0 0 GPRESSURE: 492650 0 0 0 0 0 0 0 0 0 PRESSAVG: 492650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492650 0 0 0 0 0 0 0 0 0 ENERGY: 492650 258.3970 714.4603 297.7033 37.9458 -22827.2524 1631.2784 4.1665 0.0000 4355.0659 -15528.2353 313.9109 -15509.3507 -15510.2384 315.2873 PRESSURE: 492700 0 0 0 0 0 0 0 0 0 GPRESSURE: 492700 0 0 0 0 0 0 0 0 0 PRESSAVG: 492700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492700 0 0 0 0 0 0 0 0 0 ENERGY: 492700 256.6305 700.4465 280.3596 34.8806 -22876.1654 1644.9525 3.7730 0.0000 4426.6340 -15528.4886 319.0695 -15509.7464 -15510.1696 317.0700 PRESSURE: 492750 0 0 0 0 0 0 0 0 0 GPRESSURE: 492750 0 0 0 0 0 0 0 0 0 PRESSAVG: 492750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492750 0 0 0 0 0 0 0 0 0 ENERGY: 492750 212.2298 688.4048 299.4326 38.7695 -22812.9332 1609.0802 7.3398 0.0000 4426.8828 -15530.7937 319.0874 -15512.8590 -15510.4268 316.9996 PRESSURE: 492800 0 0 0 0 0 0 0 0 0 GPRESSURE: 492800 0 0 0 0 0 0 0 0 0 PRESSAVG: 492800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492800 0 0 0 0 0 0 0 0 0 ENERGY: 492800 248.1906 689.4387 287.3107 38.8102 -22760.4873 1614.2720 4.2514 0.0000 4349.5255 -15528.6881 313.5115 -15510.2643 -15510.0115 314.5247 PRESSURE: 492850 0 0 0 0 0 0 0 0 0 GPRESSURE: 492850 0 0 0 0 0 0 0 0 0 PRESSAVG: 492850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492850 0 0 0 0 0 0 0 0 0 ENERGY: 492850 221.7400 725.1504 298.6430 35.9509 -22884.5085 1693.5067 4.4135 0.0000 4376.5142 -15528.5898 315.4569 -15509.9022 -15509.9723 315.3467 PRESSURE: 492900 0 0 0 0 0 0 0 0 0 GPRESSURE: 492900 0 0 0 0 0 0 0 0 0 PRESSAVG: 492900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492900 0 0 0 0 0 0 0 0 0 ENERGY: 492900 242.8090 699.2643 294.5844 34.8326 -22790.3859 1657.7814 2.7130 0.0000 4330.5217 -15527.8795 312.1418 -15509.2877 -15509.8019 313.8288 PRESSURE: 492950 0 0 0 0 0 0 0 0 0 GPRESSURE: 492950 0 0 0 0 0 0 0 0 0 PRESSAVG: 492950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492950 0 0 0 0 0 0 0 0 0 ENERGY: 492950 217.3860 688.9727 292.3740 32.9258 -22860.6786 1681.5444 7.6376 0.0000 4410.1901 -15529.6479 317.8842 -15511.2542 -15510.5545 313.9696 PRESSURE: 493000 0 0 0 0 0 0 0 0 0 GPRESSURE: 493000 0 0 0 0 0 0 0 0 0 PRESSAVG: 493000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493000 0 0 0 0 0 0 0 0 0 TIMING: 493000 CPU: 70030.4, 0.141664/step Wall: 70106.3, 0.141644/step, 0.27542 hours remaining, 24148 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 493000 245.4571 724.1587 280.5045 44.4537 -22858.8673 1708.9729 4.1468 0.0000 4323.6477 -15527.5260 311.6463 -15508.7648 -15509.8054 316.7900 PRESSURE: 493050 0 0 0 0 0 0 0 0 0 GPRESSURE: 493050 0 0 0 0 0 0 0 0 0 PRESSAVG: 493050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493050 0 0 0 0 0 0 0 0 0 ENERGY: 493050 237.0891 704.8761 287.3044 40.7762 -22760.9289 1563.2551 2.7123 0.0000 4396.4218 -15528.4940 316.8918 -15510.1164 -15510.0000 315.7653 PRESSURE: 493100 0 0 0 0 0 0 0 0 0 GPRESSURE: 493100 0 0 0 0 0 0 0 0 0 PRESSAVG: 493100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493100 0 0 0 0 0 0 0 0 0 ENERGY: 493100 237.5430 726.9104 300.6900 41.0792 -22746.8501 1525.5297 4.2910 0.0000 4382.2795 -15528.5274 315.8724 -15510.2210 -15509.8280 315.5028 PRESSURE: 493150 0 0 0 0 0 0 0 0 0 GPRESSURE: 493150 0 0 0 0 0 0 0 0 0 PRESSAVG: 493150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493150 0 0 0 0 0 0 0 0 0 ENERGY: 493150 243.4673 729.4209 285.2793 50.6205 -22769.0791 1513.1143 3.6169 0.0000 4416.3936 -15527.1663 318.3314 -15508.4601 -15509.6398 316.2494 PRESSURE: 493200 0 0 0 0 0 0 0 0 0 GPRESSURE: 493200 0 0 0 0 0 0 0 0 0 PRESSAVG: 493200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493200 0 0 0 0 0 0 0 0 0 ENERGY: 493200 250.1573 716.9735 298.1058 40.0680 -22874.9375 1603.4038 6.1357 0.0000 4431.0636 -15529.0298 319.3888 -15510.9381 -15509.9812 316.5919 PRESSURE: 493250 0 0 0 0 0 0 0 0 0 GPRESSURE: 493250 0 0 0 0 0 0 0 0 0 PRESSAVG: 493250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493250 0 0 0 0 0 0 0 0 0 ENERGY: 493250 234.6328 716.7622 301.2046 36.9004 -22676.0324 1533.5707 5.1277 0.0000 4319.2524 -15528.5816 311.3295 -15510.6083 -15510.1757 313.8832 PRESSURE: 493300 0 0 0 0 0 0 0 0 0 GPRESSURE: 493300 0 0 0 0 0 0 0 0 0 PRESSAVG: 493300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493300 0 0 0 0 0 0 0 0 0 ENERGY: 493300 242.7574 694.4536 298.6366 43.4473 -22817.8330 1657.6114 4.9571 0.0000 4346.5527 -15529.4170 313.2973 -15511.4087 -15510.4777 314.4448 PRESSURE: 493350 0 0 0 0 0 0 0 0 0 GPRESSURE: 493350 0 0 0 0 0 0 0 0 0 PRESSAVG: 493350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493350 0 0 0 0 0 0 0 0 0 ENERGY: 493350 260.6015 705.2990 297.5709 47.1388 -22754.2074 1565.4902 4.2510 0.0000 4345.3937 -15528.4623 313.2137 -15510.4585 -15510.0860 314.7238 PRESSURE: 493400 0 0 0 0 0 0 0 0 0 GPRESSURE: 493400 0 0 0 0 0 0 0 0 0 PRESSAVG: 493400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493400 0 0 0 0 0 0 0 0 0 ENERGY: 493400 251.6719 697.8017 294.0061 41.4809 -22650.8541 1505.8816 3.6243 0.0000 4328.0322 -15528.3554 311.9623 -15510.4373 -15510.0096 312.1449 PRESSURE: 493450 0 0 0 0 0 0 0 0 0 GPRESSURE: 493450 0 0 0 0 0 0 0 0 0 PRESSAVG: 493450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493450 0 0 0 0 0 0 0 0 0 ENERGY: 493450 232.4020 730.8351 304.7582 41.0582 -22764.2775 1632.2981 2.6845 0.0000 4292.5505 -15527.6910 309.4048 -15509.2534 -15510.3894 311.4482 PRESSURE: 493500 0 0 0 0 0 0 0 0 0 GPRESSURE: 493500 0 0 0 0 0 0 0 0 0 PRESSAVG: 493500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493500 0 0 0 0 0 0 0 0 0 TIMING: 493500 CPU: 70101.4, 0.14194/step Wall: 70177.3, 0.14192/step, 0.256244 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 493500 227.4323 705.5984 290.2723 42.2254 -22876.4925 1723.6822 4.3920 0.0000 4354.5059 -15528.3840 313.8705 -15510.2746 -15510.1480 311.5087 PRESSURE: 493550 0 0 0 0 0 0 0 0 0 GPRESSURE: 493550 0 0 0 0 0 0 0 0 0 PRESSAVG: 493550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493550 0 0 0 0 0 0 0 0 0 ENERGY: 493550 216.1041 697.8232 289.8799 47.4745 -22800.4492 1617.5283 3.9542 0.0000 4398.3433 -15529.3416 317.0303 -15511.2643 -15510.4879 315.5927 PRESSURE: 493600 0 0 0 0 0 0 0 0 0 GPRESSURE: 493600 0 0 0 0 0 0 0 0 0 PRESSAVG: 493600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493600 0 0 0 0 0 0 0 0 0 ENERGY: 493600 234.8393 695.0784 291.2158 45.7747 -22860.9277 1650.2255 4.2126 0.0000 4410.9328 -15528.6487 317.9377 -15510.5962 -15509.9517 316.7869 PRESSURE: 493650 0 0 0 0 0 0 0 0 0 GPRESSURE: 493650 0 0 0 0 0 0 0 0 0 PRESSAVG: 493650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493650 0 0 0 0 0 0 0 0 0 ENERGY: 493650 232.3454 740.2580 295.6801 34.7673 -22750.1656 1609.2906 7.9331 0.0000 4302.6851 -15527.2060 310.1353 -15508.5883 -15510.1549 313.1231 PRESSURE: 493700 0 0 0 0 0 0 0 0 0 GPRESSURE: 493700 0 0 0 0 0 0 0 0 0 PRESSAVG: 493700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493700 0 0 0 0 0 0 0 0 0 ENERGY: 493700 231.8274 687.9712 311.9294 41.0380 -22811.1476 1653.4937 4.5381 0.0000 4351.8509 -15528.4990 313.6792 -15510.0469 -15510.4251 314.3751 PRESSURE: 493750 0 0 0 0 0 0 0 0 0 GPRESSURE: 493750 0 0 0 0 0 0 0 0 0 PRESSAVG: 493750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493750 0 0 0 0 0 0 0 0 0 ENERGY: 493750 220.4707 703.1508 292.5013 36.7057 -22866.9122 1666.3847 8.8457 0.0000 4408.4959 -15530.3574 317.7621 -15512.4102 -15510.4790 313.9300 PRESSURE: 493800 0 0 0 0 0 0 0 0 0 GPRESSURE: 493800 0 0 0 0 0 0 0 0 0 PRESSAVG: 493800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493800 0 0 0 0 0 0 0 0 0 ENERGY: 493800 250.0193 750.2332 296.3076 43.6826 -22706.1286 1531.6673 4.7385 0.0000 4303.1338 -15526.3464 310.1676 -15507.1275 -15509.8436 314.8602 PRESSURE: 493850 0 0 0 0 0 0 0 0 0 GPRESSURE: 493850 0 0 0 0 0 0 0 0 0 PRESSAVG: 493850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493850 0 0 0 0 0 0 0 0 0 ENERGY: 493850 230.0733 702.2639 297.6731 42.2806 -22739.4740 1518.5395 8.4083 0.0000 4409.6599 -15530.5755 317.8460 -15512.6327 -15510.5995 314.2092 PRESSURE: 493900 0 0 0 0 0 0 0 0 0 GPRESSURE: 493900 0 0 0 0 0 0 0 0 0 PRESSAVG: 493900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493900 0 0 0 0 0 0 0 0 0 ENERGY: 493900 230.0059 712.4360 293.7705 49.3975 -22794.4155 1574.5889 6.5243 0.0000 4398.9040 -15528.7883 317.0707 -15510.4285 -15509.9250 315.5929 PRESSURE: 493950 0 0 0 0 0 0 0 0 0 GPRESSURE: 493950 0 0 0 0 0 0 0 0 0 PRESSAVG: 493950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493950 0 0 0 0 0 0 0 0 0 ENERGY: 493950 243.7321 712.6192 290.1310 39.4352 -22915.4524 1675.2326 5.3513 0.0000 4420.0000 -15528.9511 318.5913 -15510.5324 -15510.3779 317.2729 PRESSURE: 494000 0 0 0 0 0 0 0 0 0 GPRESSURE: 494000 0 0 0 0 0 0 0 0 0 PRESSAVG: 494000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494000 0 0 0 0 0 0 0 0 0 TIMING: 494000 CPU: 70172.6, 0.142478/step Wall: 70248.5, 0.142458/step, 0.237431 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 494000 227.2115 733.7730 283.6982 42.3352 -22945.8289 1721.0702 2.2022 0.0000 4407.8100 -15527.7287 317.7127 -15508.8803 -15509.8583 318.4290 PRESSURE: 494050 0 0 0 0 0 0 0 0 0 GPRESSURE: 494050 0 0 0 0 0 0 0 0 0 PRESSAVG: 494050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494050 0 0 0 0 0 0 0 0 0 ENERGY: 494050 234.9941 660.6151 305.3688 38.4861 -22736.4347 1590.1937 9.4410 0.0000 4367.4376 -15529.8984 314.8026 -15511.8989 -15510.3055 314.6495 PRESSURE: 494100 0 0 0 0 0 0 0 0 0 GPRESSURE: 494100 0 0 0 0 0 0 0 0 0 PRESSAVG: 494100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494100 0 0 0 0 0 0 0 0 0 ENERGY: 494100 229.9751 741.5234 305.6647 44.3019 -22789.0213 1587.1928 6.7142 0.0000 4346.5222 -15527.1270 313.2951 -15508.4320 -15509.6572 314.5298 PRESSURE: 494150 0 0 0 0 0 0 0 0 0 GPRESSURE: 494150 0 0 0 0 0 0 0 0 0 PRESSAVG: 494150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494150 0 0 0 0 0 0 0 0 0 ENERGY: 494150 236.8195 670.3900 282.8769 32.7920 -22854.7607 1621.4174 7.2823 0.0000 4472.3566 -15530.8259 322.3651 -15513.2725 -15510.3575 315.4880 PRESSURE: 494200 0 0 0 0 0 0 0 0 0 GPRESSURE: 494200 0 0 0 0 0 0 0 0 0 PRESSAVG: 494200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494200 0 0 0 0 0 0 0 0 0 ENERGY: 494200 226.2379 696.3848 285.7364 47.9714 -22830.6891 1589.3991 7.7332 0.0000 4448.4853 -15528.7411 320.6445 -15510.5035 -15509.6787 317.3016 PRESSURE: 494250 0 0 0 0 0 0 0 0 0 GPRESSURE: 494250 0 0 0 0 0 0 0 0 0 PRESSAVG: 494250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494250 0 0 0 0 0 0 0 0 0 ENERGY: 494250 265.5404 676.9480 285.7947 43.1834 -22609.6216 1510.1036 1.6081 0.0000 4298.5341 -15527.9093 309.8361 -15509.7560 -15509.5455 317.1839 PRESSURE: 494300 0 0 0 0 0 0 0 0 0 GPRESSURE: 494300 0 0 0 0 0 0 0 0 0 PRESSAVG: 494300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494300 0 0 0 0 0 0 0 0 0 ENERGY: 494300 225.1936 682.7003 286.7258 39.1106 -22674.6742 1539.1207 2.7292 0.0000 4370.9130 -15528.1810 315.0531 -15509.9345 -15510.0144 312.0814 PRESSURE: 494350 0 0 0 0 0 0 0 0 0 GPRESSURE: 494350 0 0 0 0 0 0 0 0 0 PRESSAVG: 494350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494350 0 0 0 0 0 0 0 0 0 ENERGY: 494350 242.0595 682.1099 298.4817 38.3427 -22677.7139 1555.3939 6.5839 0.0000 4325.9621 -15528.7801 311.8131 -15510.6523 -15510.0000 313.2123 PRESSURE: 494400 0 0 0 0 0 0 0 0 0 GPRESSURE: 494400 0 0 0 0 0 0 0 0 0 PRESSAVG: 494400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494400 0 0 0 0 0 0 0 0 0 ENERGY: 494400 237.0925 716.5227 289.9479 47.8449 -22785.4533 1583.1919 6.2814 0.0000 4375.3962 -15529.1758 315.3763 -15511.0631 -15510.1156 312.2256 PRESSURE: 494450 0 0 0 0 0 0 0 0 0 GPRESSURE: 494450 0 0 0 0 0 0 0 0 0 PRESSAVG: 494450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494450 0 0 0 0 0 0 0 0 0 ENERGY: 494450 236.7883 683.1565 282.6980 39.0477 -22686.8089 1595.1674 5.0888 0.0000 4316.2422 -15528.6198 311.1125 -15510.3509 -15510.0628 313.8263 PRESSURE: 494500 0 0 0 0 0 0 0 0 0 GPRESSURE: 494500 0 0 0 0 0 0 0 0 0 PRESSAVG: 494500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494500 0 0 0 0 0 0 0 0 0 TIMING: 494500 CPU: 70243.9, 0.142598/step Wall: 70320.1, 0.143246/step, 0.218848 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 494500 228.3761 703.5127 303.6593 39.2796 -22820.5783 1620.9161 4.6503 0.0000 4390.6658 -15529.5183 316.4769 -15511.4299 -15509.9542 314.6308 PRESSURE: 494550 0 0 0 0 0 0 0 0 0 GPRESSURE: 494550 0 0 0 0 0 0 0 0 0 PRESSAVG: 494550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494550 0 0 0 0 0 0 0 0 0 ENERGY: 494550 264.3359 682.8676 294.4718 35.0548 -22803.2947 1660.1084 3.6369 0.0000 4334.5165 -15528.3028 312.4297 -15509.9849 -15510.0138 315.3964 PRESSURE: 494600 0 0 0 0 0 0 0 0 0 GPRESSURE: 494600 0 0 0 0 0 0 0 0 0 PRESSAVG: 494600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494600 0 0 0 0 0 0 0 0 0 ENERGY: 494600 228.4412 717.3129 297.5060 37.5611 -22716.5215 1614.2184 5.7461 0.0000 4287.1815 -15528.5543 309.0178 -15510.2001 -15509.7466 312.0697 PRESSURE: 494650 0 0 0 0 0 0 0 0 0 GPRESSURE: 494650 0 0 0 0 0 0 0 0 0 PRESSAVG: 494650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494650 0 0 0 0 0 0 0 0 0 ENERGY: 494650 265.7544 680.8269 304.3153 38.5836 -22816.5456 1648.7788 2.9514 0.0000 4346.8606 -15528.4746 313.3195 -15509.8818 -15510.5428 312.6807 PRESSURE: 494700 0 0 0 0 0 0 0 0 0 GPRESSURE: 494700 0 0 0 0 0 0 0 0 0 PRESSAVG: 494700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494700 0 0 0 0 0 0 0 0 0 ENERGY: 494700 238.7813 713.7532 291.2493 43.1250 -22823.1462 1615.7244 2.1914 0.0000 4389.9896 -15528.3321 316.4282 -15509.9773 -15509.9733 316.5832 PRESSURE: 494750 0 0 0 0 0 0 0 0 0 GPRESSURE: 494750 0 0 0 0 0 0 0 0 0 PRESSAVG: 494750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494750 0 0 0 0 0 0 0 0 0 ENERGY: 494750 244.2852 694.6248 284.3350 34.4825 -22730.8393 1613.4854 5.9837 0.0000 4326.6382 -15527.0045 311.8618 -15508.3191 -15509.9267 315.5897 PRESSURE: 494800 0 0 0 0 0 0 0 0 0 GPRESSURE: 494800 0 0 0 0 0 0 0 0 0 PRESSAVG: 494800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494800 0 0 0 0 0 0 0 0 0 ENERGY: 494800 252.6572 676.5171 300.2615 34.4223 -22832.8673 1679.7423 5.6954 0.0000 4355.2558 -15528.3157 313.9246 -15510.0474 -15510.0306 314.3079 PRESSURE: 494850 0 0 0 0 0 0 0 0 0 GPRESSURE: 494850 0 0 0 0 0 0 0 0 0 PRESSAVG: 494850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494850 0 0 0 0 0 0 0 0 0 ENERGY: 494850 231.8083 719.3905 300.8306 43.9488 -22736.0297 1613.8846 9.3986 0.0000 4288.6278 -15528.1403 309.1221 -15509.8060 -15509.6865 314.2785 PRESSURE: 494900 0 0 0 0 0 0 0 0 0 GPRESSURE: 494900 0 0 0 0 0 0 0 0 0 PRESSAVG: 494900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494900 0 0 0 0 0 0 0 0 0 ENERGY: 494900 227.0131 710.7004 287.3366 45.6856 -22846.1693 1624.1830 5.4276 0.0000 4416.6743 -15529.1486 318.3516 -15511.0959 -15510.1453 314.8501 PRESSURE: 494950 0 0 0 0 0 0 0 0 0 GPRESSURE: 494950 0 0 0 0 0 0 0 0 0 PRESSAVG: 494950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494950 0 0 0 0 0 0 0 0 0 ENERGY: 494950 260.9923 731.1243 283.8531 37.9367 -22737.0708 1567.2102 5.4094 0.0000 4323.3240 -15527.2207 311.6229 -15508.6812 -15509.7329 315.5042 PRESSURE: 495000 0 0 0 0 0 0 0 0 0 GPRESSURE: 495000 0 0 0 0 0 0 0 0 0 PRESSAVG: 495000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495000 0 0 0 0 0 0 0 0 0 TIMING: 495000 CPU: 70314.8, 0.14174/step Wall: 70391, 0.141733/step, 0.196852 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 495000 241.1739 686.5146 292.9875 34.0600 -22766.3226 1622.5806 7.9008 0.0000 4351.0714 -15530.0338 313.6230 -15512.4167 -15509.6658 314.0213 PRESSURE: 495050 0 0 0 0 0 0 0 0 0 GPRESSURE: 495050 0 0 0 0 0 0 0 0 0 PRESSAVG: 495050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495050 0 0 0 0 0 0 0 0 0 ENERGY: 495050 247.9692 736.4824 301.0071 38.6391 -22780.7402 1592.9939 9.5278 0.0000 4328.1715 -15525.9490 311.9724 -15506.9874 -15509.6154 313.2782 PRESSURE: 495100 0 0 0 0 0 0 0 0 0 GPRESSURE: 495100 0 0 0 0 0 0 0 0 0 PRESSAVG: 495100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495100 0 0 0 0 0 0 0 0 0 ENERGY: 495100 246.3570 722.1435 290.5370 35.3697 -22826.1825 1633.4881 5.7894 0.0000 4365.2060 -15527.2917 314.6418 -15508.8572 -15509.6594 315.0447 PRESSURE: 495150 0 0 0 0 0 0 0 0 0 GPRESSURE: 495150 0 0 0 0 0 0 0 0 0 PRESSAVG: 495150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495150 0 0 0 0 0 0 0 0 0 ENERGY: 495150 229.3693 688.5872 310.2042 43.6556 -22854.0227 1632.8540 6.3017 0.0000 4414.0970 -15528.9537 318.1658 -15511.0846 -15509.7276 316.2897 PRESSURE: 495200 0 0 0 0 0 0 0 0 0 GPRESSURE: 495200 0 0 0 0 0 0 0 0 0 PRESSAVG: 495200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495200 0 0 0 0 0 0 0 0 0 ENERGY: 495200 241.6311 714.5961 294.5943 35.0617 -22961.9206 1749.7389 6.4812 0.0000 4391.6781 -15528.1393 316.5499 -15509.8046 -15509.7153 315.9794 PRESSURE: 495250 0 0 0 0 0 0 0 0 0 GPRESSURE: 495250 0 0 0 0 0 0 0 0 0 PRESSAVG: 495250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495250 0 0 0 0 0 0 0 0 0 ENERGY: 495250 222.8080 704.3305 305.3959 38.4992 -22762.2591 1512.4383 3.7717 0.0000 4445.9232 -15529.0925 320.4598 -15511.1376 -15509.9579 317.4192 PRESSURE: 495300 0 0 0 0 0 0 0 0 0 GPRESSURE: 495300 0 0 0 0 0 0 0 0 0 PRESSAVG: 495300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495300 0 0 0 0 0 0 0 0 0 ENERGY: 495300 240.8080 694.8909 312.2544 42.5584 -22829.3307 1604.3248 1.4179 0.0000 4404.8608 -15528.2155 317.5001 -15509.8566 -15510.4173 315.5124 PRESSURE: 495350 0 0 0 0 0 0 0 0 0 GPRESSURE: 495350 0 0 0 0 0 0 0 0 0 PRESSAVG: 495350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495350 0 0 0 0 0 0 0 0 0 ENERGY: 495350 247.0798 688.0750 321.4841 40.8831 -22771.0311 1580.5812 4.3931 0.0000 4361.0379 -15527.4969 314.3413 -15508.9397 -15509.8602 313.6276 PRESSURE: 495400 0 0 0 0 0 0 0 0 0 GPRESSURE: 495400 0 0 0 0 0 0 0 0 0 PRESSAVG: 495400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495400 0 0 0 0 0 0 0 0 0 ENERGY: 495400 224.6377 686.6165 294.1164 40.1085 -22818.8619 1627.2968 6.7767 0.0000 4410.5400 -15528.7692 317.9094 -15510.3959 -15510.3098 315.2885 PRESSURE: 495450 0 0 0 0 0 0 0 0 0 GPRESSURE: 495450 0 0 0 0 0 0 0 0 0 PRESSAVG: 495450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495450 0 0 0 0 0 0 0 0 0 ENERGY: 495450 246.8387 708.7016 297.6246 32.6083 -22861.2247 1635.2101 5.4911 0.0000 4406.5114 -15528.2387 317.6191 -15509.6879 -15510.0176 318.1633 PRESSURE: 495500 0 0 0 0 0 0 0 0 0 GPRESSURE: 495500 0 0 0 0 0 0 0 0 0 PRESSAVG: 495500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495500 0 0 0 0 0 0 0 0 0 TIMING: 495500 CPU: 70385.8, 0.14194/step Wall: 70462, 0.141922/step, 0.177403 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 495500 235.4355 736.9707 298.3861 32.6455 -23028.5386 1772.0408 2.7713 0.0000 4423.0908 -15527.1978 318.8141 -15508.3043 -15509.8089 319.4811 PRESSURE: 495550 0 0 0 0 0 0 0 0 0 GPRESSURE: 495550 0 0 0 0 0 0 0 0 0 PRESSAVG: 495550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495550 0 0 0 0 0 0 0 0 0 ENERGY: 495550 218.1597 693.1629 310.7652 43.6044 -22881.8054 1645.7084 2.5122 0.0000 4439.3881 -15528.5045 319.9888 -15510.3128 -15509.8923 319.3832 PRESSURE: 495600 0 0 0 0 0 0 0 0 0 GPRESSURE: 495600 0 0 0 0 0 0 0 0 0 PRESSAVG: 495600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495600 0 0 0 0 0 0 0 0 0 ENERGY: 495600 254.2333 687.3203 289.5252 44.3659 -22794.5863 1648.1555 2.3400 0.0000 4339.7987 -15528.8473 312.8104 -15510.7079 -15509.8656 314.6449 PRESSURE: 495650 0 0 0 0 0 0 0 0 0 GPRESSURE: 495650 0 0 0 0 0 0 0 0 0 PRESSAVG: 495650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495650 0 0 0 0 0 0 0 0 0 ENERGY: 495650 240.0615 706.6161 301.3933 43.1044 -22687.2812 1522.2094 2.2764 0.0000 4344.1694 -15527.4505 313.1255 -15509.2002 -15509.5388 313.7425 PRESSURE: 495700 0 0 0 0 0 0 0 0 0 GPRESSURE: 495700 0 0 0 0 0 0 0 0 0 PRESSAVG: 495700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495700 0 0 0 0 0 0 0 0 0 ENERGY: 495700 228.7867 733.7639 310.7427 32.1802 -22607.3621 1468.9888 4.4492 0.0000 4299.9474 -15528.5032 309.9380 -15510.5358 -15509.7959 312.6669 PRESSURE: 495750 0 0 0 0 0 0 0 0 0 GPRESSURE: 495750 0 0 0 0 0 0 0 0 0 PRESSAVG: 495750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495750 0 0 0 0 0 0 0 0 0 ENERGY: 495750 239.0901 672.1831 294.8126 37.0426 -22829.9620 1611.4355 2.5766 0.0000 4442.7946 -15530.0267 320.2343 -15512.3064 -15510.5442 313.3076 PRESSURE: 495800 0 0 0 0 0 0 0 0 0 GPRESSURE: 495800 0 0 0 0 0 0 0 0 0 PRESSAVG: 495800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495800 0 0 0 0 0 0 0 0 0 ENERGY: 495800 263.7939 650.4050 297.8721 39.8303 -22787.4782 1638.8186 2.4452 0.0000 4366.4658 -15527.8473 314.7326 -15509.5169 -15510.1605 314.8806 PRESSURE: 495850 0 0 0 0 0 0 0 0 0 GPRESSURE: 495850 0 0 0 0 0 0 0 0 0 PRESSAVG: 495850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495850 0 0 0 0 0 0 0 0 0 ENERGY: 495850 213.7442 742.1342 289.6961 37.1638 -22694.8208 1489.0332 5.7771 0.0000 4389.2139 -15528.0584 316.3723 -15510.1288 -15509.6379 315.7725 PRESSURE: 495900 0 0 0 0 0 0 0 0 0 GPRESSURE: 495900 0 0 0 0 0 0 0 0 0 PRESSAVG: 495900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495900 0 0 0 0 0 0 0 0 0 ENERGY: 495900 223.3828 700.4431 306.4160 41.0706 -22730.8957 1570.4537 4.3909 0.0000 4355.7443 -15528.9942 313.9598 -15511.3850 -15509.8868 313.0338 PRESSURE: 495950 0 0 0 0 0 0 0 0 0 GPRESSURE: 495950 0 0 0 0 0 0 0 0 0 PRESSAVG: 495950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495950 0 0 0 0 0 0 0 0 0 ENERGY: 495950 250.2209 728.1091 280.4967 41.5882 -22785.1112 1593.1106 1.0000 0.0000 4363.3307 -15527.2549 314.5066 -15509.0629 -15510.0900 316.1472 PRESSURE: 496000 0 0 0 0 0 0 0 0 0 GPRESSURE: 496000 0 0 0 0 0 0 0 0 0 PRESSAVG: 496000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496000 0 0 0 0 0 0 0 0 0 TIMING: 496000 CPU: 70456.8, 0.141942/step Wall: 70532.9, 0.141922/step, 0.157691 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 496000 248.3564 720.0885 294.1100 40.3652 -22723.2542 1494.8458 4.3967 0.0000 4393.3293 -15527.7622 316.6689 -15509.6067 -15510.3907 314.2288 PRESSURE: 496050 0 0 0 0 0 0 0 0 0 GPRESSURE: 496050 0 0 0 0 0 0 0 0 0 PRESSAVG: 496050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496050 0 0 0 0 0 0 0 0 0 ENERGY: 496050 247.7169 709.3139 286.6749 38.6291 -22708.1714 1534.2979 6.0566 0.0000 4357.0130 -15528.4690 314.0512 -15510.4939 -15510.3576 314.6806 PRESSURE: 496100 0 0 0 0 0 0 0 0 0 GPRESSURE: 496100 0 0 0 0 0 0 0 0 0 PRESSAVG: 496100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496100 0 0 0 0 0 0 0 0 0 ENERGY: 496100 238.1245 698.3352 296.8757 36.4195 -22827.0184 1605.4424 2.9081 0.0000 4419.8625 -15529.0506 318.5814 -15510.9003 -15510.7346 315.8321 PRESSURE: 496150 0 0 0 0 0 0 0 0 0 GPRESSURE: 496150 0 0 0 0 0 0 0 0 0 PRESSAVG: 496150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496150 0 0 0 0 0 0 0 0 0 ENERGY: 496150 251.9710 710.2509 303.6526 49.4688 -22904.3205 1653.7530 3.1356 0.0000 4403.7673 -15528.3214 317.4213 -15509.9319 -15510.4014 315.8194 PRESSURE: 496200 0 0 0 0 0 0 0 0 0 GPRESSURE: 496200 0 0 0 0 0 0 0 0 0 PRESSAVG: 496200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496200 0 0 0 0 0 0 0 0 0 ENERGY: 496200 221.6839 696.6323 305.3364 45.0572 -22732.5841 1543.7886 1.2302 0.0000 4390.2713 -15528.5842 316.4485 -15510.3684 -15510.2359 316.9594 PRESSURE: 496250 0 0 0 0 0 0 0 0 0 GPRESSURE: 496250 0 0 0 0 0 0 0 0 0 PRESSAVG: 496250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496250 0 0 0 0 0 0 0 0 0 ENERGY: 496250 243.0720 701.8551 301.9993 43.9407 -22823.3399 1640.0521 2.7481 0.0000 4360.8608 -15528.8119 314.3286 -15510.5886 -15510.1078 315.7108 PRESSURE: 496300 0 0 0 0 0 0 0 0 0 GPRESSURE: 496300 0 0 0 0 0 0 0 0 0 PRESSAVG: 496300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496300 0 0 0 0 0 0 0 0 0 ENERGY: 496300 234.4318 686.7237 291.6286 40.7716 -22768.6110 1589.1945 4.8586 0.0000 4392.3460 -15528.6562 316.5980 -15510.3199 -15509.8492 315.5737 PRESSURE: 496350 0 0 0 0 0 0 0 0 0 GPRESSURE: 496350 0 0 0 0 0 0 0 0 0 PRESSAVG: 496350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496350 0 0 0 0 0 0 0 0 0 ENERGY: 496350 218.3858 736.4856 298.7482 50.7605 -22758.3231 1544.9278 7.3852 0.0000 4373.3272 -15528.3028 315.2272 -15509.6094 -15510.2037 316.7535 PRESSURE: 496400 0 0 0 0 0 0 0 0 0 GPRESSURE: 496400 0 0 0 0 0 0 0 0 0 PRESSAVG: 496400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496400 0 0 0 0 0 0 0 0 0 ENERGY: 496400 227.0981 728.0184 299.7966 44.5743 -22873.8152 1608.2559 2.5194 0.0000 4435.4609 -15528.0917 319.7057 -15509.1910 -15510.1475 317.1182 PRESSURE: 496450 0 0 0 0 0 0 0 0 0 GPRESSURE: 496450 0 0 0 0 0 0 0 0 0 PRESSAVG: 496450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496450 0 0 0 0 0 0 0 0 0 ENERGY: 496450 224.6593 663.4084 307.5745 49.8276 -22727.1567 1559.3904 5.1231 0.0000 4388.0385 -15529.1350 316.2875 -15510.7283 -15510.0485 318.2501 PRESSURE: 496500 0 0 0 0 0 0 0 0 0 GPRESSURE: 496500 0 0 0 0 0 0 0 0 0 PRESSAVG: 496500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496500 0 0 0 0 0 0 0 0 0 TIMING: 496500 CPU: 70528.4, 0.143324/step Wall: 70604.9, 0.143958/step, 0.13996 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 496500 220.5257 698.4167 300.7416 45.0933 -22858.4138 1639.6017 1.3426 0.0000 4422.8059 -15529.8863 318.7936 -15511.7332 -15510.4145 315.4902 PRESSURE: 496550 0 0 0 0 0 0 0 0 0 GPRESSURE: 496550 0 0 0 0 0 0 0 0 0 PRESSAVG: 496550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496550 0 0 0 0 0 0 0 0 0 ENERGY: 496550 227.6261 718.0605 302.2878 49.9389 -22675.1648 1456.0327 5.5949 0.0000 4387.5284 -15528.0956 316.2508 -15509.6571 -15510.2246 315.1425 PRESSURE: 496600 0 0 0 0 0 0 0 0 0 GPRESSURE: 496600 0 0 0 0 0 0 0 0 0 PRESSAVG: 496600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496600 0 0 0 0 0 0 0 0 0 ENERGY: 496600 224.3543 722.2723 297.3149 48.7381 -22691.2717 1518.5825 2.3488 0.0000 4349.0319 -15528.6289 313.4760 -15510.4635 -15509.9914 313.0826 PRESSURE: 496650 0 0 0 0 0 0 0 0 0 GPRESSURE: 496650 0 0 0 0 0 0 0 0 0 PRESSAVG: 496650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496650 0 0 0 0 0 0 0 0 0 ENERGY: 496650 233.8611 715.9136 303.1140 46.1365 -22775.5372 1631.8435 3.4482 0.0000 4313.2976 -15527.9229 310.9002 -15509.5530 -15509.8539 312.4960 PRESSURE: 496700 0 0 0 0 0 0 0 0 0 GPRESSURE: 496700 0 0 0 0 0 0 0 0 0 PRESSAVG: 496700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496700 0 0 0 0 0 0 0 0 0 ENERGY: 496700 219.8562 707.1892 308.4019 44.6125 -22701.6073 1555.8676 3.8865 0.0000 4333.8296 -15527.9637 312.3802 -15509.6520 -15509.9782 312.2551 PRESSURE: 496750 0 0 0 0 0 0 0 0 0 GPRESSURE: 496750 0 0 0 0 0 0 0 0 0 PRESSAVG: 496750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496750 0 0 0 0 0 0 0 0 0 ENERGY: 496750 235.1148 700.2807 302.0474 42.7558 -22585.5748 1479.2294 3.1867 0.0000 4295.9183 -15527.0418 309.6476 -15508.4935 -15509.9558 311.9994 PRESSURE: 496800 0 0 0 0 0 0 0 0 0 GPRESSURE: 496800 0 0 0 0 0 0 0 0 0 PRESSAVG: 496800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496800 0 0 0 0 0 0 0 0 0 ENERGY: 496800 216.6060 718.2647 312.1264 48.4471 -22691.9488 1525.1762 1.5492 0.0000 4340.9888 -15528.7904 312.8962 -15510.7136 -15510.1008 311.9205 PRESSURE: 496850 0 0 0 0 0 0 0 0 0 GPRESSURE: 496850 0 0 0 0 0 0 0 0 0 PRESSAVG: 496850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496850 0 0 0 0 0 0 0 0 0 ENERGY: 496850 227.5551 738.3750 313.8471 39.9748 -22704.9802 1537.4767 3.9131 0.0000 4315.7535 -15528.0850 311.0773 -15509.9714 -15509.6029 312.6812 PRESSURE: 496900 0 0 0 0 0 0 0 0 0 GPRESSURE: 496900 0 0 0 0 0 0 0 0 0 PRESSAVG: 496900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496900 0 0 0 0 0 0 0 0 0 ENERGY: 496900 258.7739 705.9988 302.4275 34.1881 -22577.1729 1453.4428 3.0204 0.0000 4291.5826 -15527.7388 309.3350 -15509.5594 -15509.6708 310.1169 PRESSURE: 496950 0 0 0 0 0 0 0 0 0 GPRESSURE: 496950 0 0 0 0 0 0 0 0 0 PRESSAVG: 496950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496950 0 0 0 0 0 0 0 0 0 ENERGY: 496950 242.6674 714.0093 313.6398 36.3730 -22777.1574 1617.8398 3.6940 0.0000 4320.2025 -15528.7317 311.3979 -15510.6961 -15509.9341 312.1772 PRESSURE: 497000 0 0 0 0 0 0 0 0 0 GPRESSURE: 497000 0 0 0 0 0 0 0 0 0 PRESSAVG: 497000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497000 0 0 0 0 0 0 0 0 0 TIMING: 497000 CPU: 70599.5, 0.142112/step Wall: 70676, 0.142094/step, 0.118411 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 497000 235.9591 722.7852 307.2201 43.1763 -22746.1420 1523.6120 4.0021 0.0000 4381.2537 -15528.1336 315.7985 -15509.7620 -15510.1625 312.9556 PRESSURE: 497050 0 0 0 0 0 0 0 0 0 GPRESSURE: 497050 0 0 0 0 0 0 0 0 0 PRESSAVG: 497050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497050 0 0 0 0 0 0 0 0 0 ENERGY: 497050 223.0628 722.1542 319.5349 39.8477 -22773.7382 1597.3457 8.0027 0.0000 4335.7247 -15528.0656 312.5168 -15509.7011 -15510.1323 312.6310 PRESSURE: 497100 0 0 0 0 0 0 0 0 0 GPRESSURE: 497100 0 0 0 0 0 0 0 0 0 PRESSAVG: 497100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497100 0 0 0 0 0 0 0 0 0 ENERGY: 497100 208.2628 711.5534 309.3549 37.6645 -22911.4426 1709.0489 4.5665 0.0000 4401.6346 -15529.3571 317.2675 -15511.1545 -15510.0313 314.6577 PRESSURE: 497150 0 0 0 0 0 0 0 0 0 GPRESSURE: 497150 0 0 0 0 0 0 0 0 0 PRESSAVG: 497150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497150 0 0 0 0 0 0 0 0 0 ENERGY: 497150 228.2112 730.6638 291.5771 47.8994 -22863.1992 1649.7782 3.2446 0.0000 4383.6904 -15528.1344 315.9741 -15509.7886 -15509.1970 317.6675 PRESSURE: 497200 0 0 0 0 0 0 0 0 0 GPRESSURE: 497200 0 0 0 0 0 0 0 0 0 PRESSAVG: 497200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497200 0 0 0 0 0 0 0 0 0 ENERGY: 497200 225.9362 733.3993 302.2638 45.1676 -22661.6711 1475.4655 1.8780 0.0000 4349.4879 -15528.0728 313.5088 -15509.6899 -15509.8797 315.4137 PRESSURE: 497250 0 0 0 0 0 0 0 0 0 GPRESSURE: 497250 0 0 0 0 0 0 0 0 0 PRESSAVG: 497250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497250 0 0 0 0 0 0 0 0 0 ENERGY: 497250 234.1877 694.0018 291.7171 41.2215 -22899.7138 1713.5321 4.2707 0.0000 4391.1907 -15529.5922 316.5147 -15511.6887 -15510.2013 315.7326 PRESSURE: 497300 0 0 0 0 0 0 0 0 0 GPRESSURE: 497300 0 0 0 0 0 0 0 0 0 PRESSAVG: 497300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497300 0 0 0 0 0 0 0 0 0 ENERGY: 497300 227.0396 673.7982 304.2180 40.3702 -22687.3672 1503.2085 3.6884 0.0000 4404.4268 -15530.6174 317.4688 -15513.1544 -15510.0777 314.3616 PRESSURE: 497350 0 0 0 0 0 0 0 0 0 GPRESSURE: 497350 0 0 0 0 0 0 0 0 0 PRESSAVG: 497350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497350 0 0 0 0 0 0 0 0 0 ENERGY: 497350 237.7382 696.9103 302.4001 40.1708 -22854.3832 1682.1866 3.0350 0.0000 4364.0245 -15527.9177 314.5566 -15509.5082 -15509.7627 312.6212 PRESSURE: 497400 0 0 0 0 0 0 0 0 0 GPRESSURE: 497400 0 0 0 0 0 0 0 0 0 PRESSAVG: 497400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497400 0 0 0 0 0 0 0 0 0 ENERGY: 497400 230.8931 735.6229 309.9867 44.6539 -22860.2768 1638.9988 8.3441 0.0000 4364.0315 -15527.7458 314.5571 -15509.1913 -15509.7964 315.2491 PRESSURE: 497450 0 0 0 0 0 0 0 0 0 GPRESSURE: 497450 0 0 0 0 0 0 0 0 0 PRESSAVG: 497450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497450 0 0 0 0 0 0 0 0 0 ENERGY: 497450 247.2062 700.8341 315.9553 44.4324 -22833.3134 1630.3213 3.1790 0.0000 4364.9209 -15526.4642 314.6212 -15507.3970 -15509.8317 315.2482 PRESSURE: 497500 0 0 0 0 0 0 0 0 0 GPRESSURE: 497500 0 0 0 0 0 0 0 0 0 PRESSAVG: 497500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497500 0 0 0 0 0 0 0 0 0 TIMING: 497500 CPU: 70670.5, 0.14208/step Wall: 70747, 0.142061/step, 0.0986531 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 497500 247.1778 699.8442 303.4878 36.9220 -22952.0143 1700.8690 6.1747 0.0000 4428.0255 -15529.5133 319.1698 -15511.0937 -15510.4756 318.7188 PRESSURE: 497550 0 0 0 0 0 0 0 0 0 GPRESSURE: 497550 0 0 0 0 0 0 0 0 0 PRESSAVG: 497550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497550 0 0 0 0 0 0 0 0 0 ENERGY: 497550 215.6796 700.8936 304.6026 38.2682 -22921.3263 1735.8922 5.1061 0.0000 4391.1542 -15529.7299 316.5121 -15511.3652 -15510.0526 316.2608 PRESSURE: 497600 0 0 0 0 0 0 0 0 0 GPRESSURE: 497600 0 0 0 0 0 0 0 0 0 PRESSAVG: 497600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497600 0 0 0 0 0 0 0 0 0 ENERGY: 497600 258.7845 704.7014 308.6809 39.0822 -22707.6890 1505.2211 7.0056 0.0000 4356.8974 -15527.3161 314.0429 -15508.3996 -15509.3880 315.8008 PRESSURE: 497650 0 0 0 0 0 0 0 0 0 GPRESSURE: 497650 0 0 0 0 0 0 0 0 0 PRESSAVG: 497650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497650 0 0 0 0 0 0 0 0 0 ENERGY: 497650 226.3881 728.8839 295.7883 41.2648 -22683.5590 1486.9371 4.5511 0.0000 4371.8862 -15527.8595 315.1233 -15509.2532 -15509.6883 313.2181 PRESSURE: 497700 0 0 0 0 0 0 0 0 0 GPRESSURE: 497700 0 0 0 0 0 0 0 0 0 PRESSAVG: 497700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497700 0 0 0 0 0 0 0 0 0 ENERGY: 497700 228.7758 730.0852 303.9850 36.0270 -22805.9556 1601.8225 4.1708 0.0000 4373.5578 -15527.5315 315.2438 -15508.6576 -15509.9715 314.6295 PRESSURE: 497750 0 0 0 0 0 0 0 0 0 GPRESSURE: 497750 0 0 0 0 0 0 0 0 0 PRESSAVG: 497750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497750 0 0 0 0 0 0 0 0 0 ENERGY: 497750 244.1390 711.9507 313.2389 40.5701 -22683.3349 1549.6411 3.6588 0.0000 4292.8086 -15527.3277 309.4234 -15508.5982 -15509.5467 311.7126 PRESSURE: 497800 0 0 0 0 0 0 0 0 0 GPRESSURE: 497800 0 0 0 0 0 0 0 0 0 PRESSAVG: 497800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497800 0 0 0 0 0 0 0 0 0 ENERGY: 497800 250.5647 708.0532 311.9844 35.8237 -22870.2380 1693.3505 6.6576 0.0000 4335.5980 -15528.2058 312.5077 -15509.8638 -15509.7926 311.2752 PRESSURE: 497850 0 0 0 0 0 0 0 0 0 GPRESSURE: 497850 0 0 0 0 0 0 0 0 0 PRESSAVG: 497850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497850 0 0 0 0 0 0 0 0 0 ENERGY: 497850 240.3519 683.8878 303.6715 36.7702 -22674.3547 1530.0184 4.0006 0.0000 4347.8052 -15527.8491 313.3875 -15509.5618 -15509.5232 311.9569 PRESSURE: 497900 0 0 0 0 0 0 0 0 0 GPRESSURE: 497900 0 0 0 0 0 0 0 0 0 PRESSAVG: 497900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497900 0 0 0 0 0 0 0 0 0 ENERGY: 497900 211.4011 734.2821 299.4473 36.1263 -22899.8122 1730.6889 5.6693 0.0000 4354.0902 -15528.1069 313.8406 -15509.6879 -15509.7440 312.8956 PRESSURE: 497950 0 0 0 0 0 0 0 0 0 GPRESSURE: 497950 0 0 0 0 0 0 0 0 0 PRESSAVG: 497950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497950 0 0 0 0 0 0 0 0 0 ENERGY: 497950 248.2758 714.8389 293.2642 44.5452 -22779.6565 1663.0591 6.1661 0.0000 4282.3583 -15527.1491 308.6702 -15508.3552 -15509.7136 312.6904 PRESSURE: 498000 0 0 0 0 0 0 0 0 0 GPRESSURE: 498000 0 0 0 0 0 0 0 0 0 PRESSAVG: 498000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498000 0 0 0 0 0 0 0 0 0 TIMING: 498000 CPU: 70741.3, 0.141598/step Wall: 70817.8, 0.141578/step, 0.0786544 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 498000 224.7466 716.9699 302.2567 33.6983 -22777.5098 1619.8377 5.3161 0.0000 4345.9438 -15528.7409 313.2534 -15510.5192 -15509.4676 313.3088 PRESSURE: 498050 0 0 0 0 0 0 0 0 0 GPRESSURE: 498050 0 0 0 0 0 0 0 0 0 PRESSAVG: 498050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498050 0 0 0 0 0 0 0 0 0 ENERGY: 498050 235.4859 696.8881 294.5627 41.5621 -22670.4638 1474.7027 9.3303 0.0000 4389.9365 -15527.9955 316.4243 -15509.6203 -15509.7620 317.3112 PRESSURE: 498100 0 0 0 0 0 0 0 0 0 GPRESSURE: 498100 0 0 0 0 0 0 0 0 0 PRESSAVG: 498100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498100 0 0 0 0 0 0 0 0 0 ENERGY: 498100 223.3787 683.5620 294.0605 39.3504 -22759.4475 1652.4844 4.5956 0.0000 4332.6126 -15529.4032 312.2925 -15511.7089 -15509.3716 315.6164 PRESSURE: 498150 0 0 0 0 0 0 0 0 0 GPRESSURE: 498150 0 0 0 0 0 0 0 0 0 PRESSAVG: 498150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498150 0 0 0 0 0 0 0 0 0 ENERGY: 498150 234.4964 702.4462 291.4678 38.6683 -22725.5815 1604.6841 1.9080 0.0000 4323.6781 -15528.2326 311.6485 -15510.1180 -15510.0348 312.6416 PRESSURE: 498200 0 0 0 0 0 0 0 0 0 GPRESSURE: 498200 0 0 0 0 0 0 0 0 0 PRESSAVG: 498200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498200 0 0 0 0 0 0 0 0 0 ENERGY: 498200 211.8550 718.9560 288.4496 39.5041 -22683.5111 1569.3057 4.7308 0.0000 4322.0972 -15528.6127 311.5345 -15510.7339 -15509.9157 312.7249 PRESSURE: 498250 0 0 0 0 0 0 0 0 0 GPRESSURE: 498250 0 0 0 0 0 0 0 0 0 PRESSAVG: 498250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498250 0 0 0 0 0 0 0 0 0 ENERGY: 498250 208.2254 724.4522 284.0717 35.1435 -22851.5866 1669.7702 9.0565 0.0000 4391.8959 -15528.9710 316.5656 -15511.0597 -15510.0461 313.3747 PRESSURE: 498300 0 0 0 0 0 0 0 0 0 GPRESSURE: 498300 0 0 0 0 0 0 0 0 0 PRESSAVG: 498300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498300 0 0 0 0 0 0 0 0 0 ENERGY: 498300 242.0901 745.1371 289.1577 37.1128 -22849.4222 1688.8113 3.0608 0.0000 4316.2908 -15527.7617 311.1160 -15509.5720 -15509.6914 312.9477 PRESSURE: 498350 0 0 0 0 0 0 0 0 0 GPRESSURE: 498350 0 0 0 0 0 0 0 0 0 PRESSAVG: 498350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498350 0 0 0 0 0 0 0 0 0 ENERGY: 498350 232.2087 671.6741 299.0039 37.9633 -22680.4201 1529.1989 5.7261 0.0000 4375.0433 -15529.6019 315.3508 -15511.9218 -15510.0381 313.1418 PRESSURE: 498400 0 0 0 0 0 0 0 0 0 GPRESSURE: 498400 0 0 0 0 0 0 0 0 0 PRESSAVG: 498400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498400 0 0 0 0 0 0 0 0 0 ENERGY: 498400 256.0117 704.5144 290.4472 45.5426 -22783.7968 1621.1414 5.8169 0.0000 4333.0922 -15527.2305 312.3270 -15508.6796 -15509.9642 314.3953 PRESSURE: 498450 0 0 0 0 0 0 0 0 0 GPRESSURE: 498450 0 0 0 0 0 0 0 0 0 PRESSAVG: 498450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498450 0 0 0 0 0 0 0 0 0 ENERGY: 498450 263.7443 690.7253 311.9510 32.6145 -22792.8101 1592.4692 6.4075 0.0000 4365.8572 -15529.0411 314.6887 -15511.1207 -15509.9683 312.5134 PRESSURE: 498500 0 0 0 0 0 0 0 0 0 GPRESSURE: 498500 0 0 0 0 0 0 0 0 0 PRESSAVG: 498500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498500 0 0 0 0 0 0 0 0 0 TIMING: 498500 CPU: 70812, 0.14145/step Wall: 70888.8, 0.14209/step, 0.0592041 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 498500 215.4847 721.1612 308.8873 44.6824 -22751.7108 1636.9155 4.9941 0.0000 4290.6983 -15528.8873 309.2713 -15510.9122 -15510.0375 311.2451 PRESSURE: 498550 0 0 0 0 0 0 0 0 0 GPRESSURE: 498550 0 0 0 0 0 0 0 0 0 PRESSAVG: 498550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498550 0 0 0 0 0 0 0 0 0 ENERGY: 498550 252.2946 747.4908 293.7265 35.2351 -22836.4256 1625.0057 3.4870 0.0000 4352.2193 -15526.9665 313.7057 -15508.1987 -15509.8197 313.4117 PRESSURE: 498600 0 0 0 0 0 0 0 0 0 GPRESSURE: 498600 0 0 0 0 0 0 0 0 0 PRESSAVG: 498600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498600 0 0 0 0 0 0 0 0 0 ENERGY: 498600 252.4112 694.4831 306.9778 39.1250 -22883.2660 1709.3729 3.0082 0.0000 4349.6131 -15528.2749 313.5179 -15509.9429 -15509.5802 314.3111 PRESSURE: 498650 0 0 0 0 0 0 0 0 0 GPRESSURE: 498650 0 0 0 0 0 0 0 0 0 PRESSAVG: 498650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498650 0 0 0 0 0 0 0 0 0 ENERGY: 498650 244.2044 709.7181 303.2092 36.7651 -22908.3041 1711.6468 4.9734 0.0000 4370.5118 -15527.2754 315.0242 -15508.5624 -15509.7300 315.2625 PRESSURE: 498700 0 0 0 0 0 0 0 0 0 GPRESSURE: 498700 0 0 0 0 0 0 0 0 0 PRESSAVG: 498700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498700 0 0 0 0 0 0 0 0 0 ENERGY: 498700 260.7787 702.9843 301.4830 45.0529 -22891.3131 1677.6653 7.3687 0.0000 4368.4907 -15527.4894 314.8785 -15509.0879 -15509.5463 316.3937 PRESSURE: 498750 0 0 0 0 0 0 0 0 0 GPRESSURE: 498750 0 0 0 0 0 0 0 0 0 PRESSAVG: 498750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498750 0 0 0 0 0 0 0 0 0 ENERGY: 498750 237.2942 664.4137 308.3759 48.1641 -22697.5315 1566.8446 5.4759 0.0000 4338.8392 -15528.1237 312.7413 -15509.8215 -15510.2207 314.5290 PRESSURE: 498800 0 0 0 0 0 0 0 0 0 GPRESSURE: 498800 0 0 0 0 0 0 0 0 0 PRESSAVG: 498800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498800 0 0 0 0 0 0 0 0 0 ENERGY: 498800 257.6371 715.3170 303.1327 44.4315 -22745.8139 1588.9788 3.8907 0.0000 4305.4393 -15526.9868 310.3338 -15508.4569 -15509.7196 314.8700 PRESSURE: 498850 0 0 0 0 0 0 0 0 0 GPRESSURE: 498850 0 0 0 0 0 0 0 0 0 PRESSAVG: 498850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498850 0 0 0 0 0 0 0 0 0 ENERGY: 498850 239.4911 707.4179 299.7273 45.4767 -22786.7447 1594.7188 6.1497 0.0000 4364.5968 -15529.1664 314.5979 -15511.3525 -15509.7845 313.1175 PRESSURE: 498900 0 0 0 0 0 0 0 0 0 GPRESSURE: 498900 0 0 0 0 0 0 0 0 0 PRESSAVG: 498900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498900 0 0 0 0 0 0 0 0 0 ENERGY: 498900 229.0411 703.4456 293.9945 43.4798 -22690.3024 1494.1304 7.8861 0.0000 4390.2492 -15528.0757 316.4469 -15510.1006 -15509.7862 316.4356 PRESSURE: 498950 0 0 0 0 0 0 0 0 0 GPRESSURE: 498950 0 0 0 0 0 0 0 0 0 PRESSAVG: 498950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498950 0 0 0 0 0 0 0 0 0 ENERGY: 498950 227.1929 732.0438 281.8583 39.1209 -22824.3842 1647.5711 2.3554 0.0000 4366.9567 -15527.2852 314.7680 -15508.7195 -15510.1543 313.5814 PRESSURE: 499000 0 0 0 0 0 0 0 0 0 GPRESSURE: 499000 0 0 0 0 0 0 0 0 0 PRESSAVG: 499000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499000 0 0 0 0 0 0 0 0 0 TIMING: 499000 CPU: 70882.8, 0.141526/step Wall: 70959.6, 0.141506/step, 0.0393072 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 499000 215.8647 720.5582 299.4252 51.7132 -22731.7912 1596.0507 4.2648 0.0000 4316.8045 -15527.1099 311.1530 -15508.6246 -15509.5697 313.9873 PRESSURE: 499050 0 0 0 0 0 0 0 0 0 GPRESSURE: 499050 0 0 0 0 0 0 0 0 0 PRESSAVG: 499050 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499050 0 0 0 0 0 0 0 0 0 ENERGY: 499050 218.6730 704.4409 289.0999 38.9125 -22863.9839 1653.0859 2.1749 0.0000 4429.3272 -15528.2696 319.2636 -15509.9593 -15509.8961 316.7170 PRESSURE: 499100 0 0 0 0 0 0 0 0 0 GPRESSURE: 499100 0 0 0 0 0 0 0 0 0 PRESSAVG: 499100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499100 0 0 0 0 0 0 0 0 0 ENERGY: 499100 261.7641 708.2215 317.1154 48.4331 -22903.3482 1715.8101 4.2716 0.0000 4321.2454 -15526.4868 311.4731 -15507.6436 -15509.5367 317.9090 PRESSURE: 499150 0 0 0 0 0 0 0 0 0 GPRESSURE: 499150 0 0 0 0 0 0 0 0 0 PRESSAVG: 499150 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499150 0 0 0 0 0 0 0 0 0 ENERGY: 499150 248.5315 698.5148 303.4397 42.1267 -22765.6396 1560.6100 7.1641 0.0000 4376.2291 -15529.0236 315.4363 -15511.1827 -15509.5699 316.1357 PRESSURE: 499200 0 0 0 0 0 0 0 0 0 GPRESSURE: 499200 0 0 0 0 0 0 0 0 0 PRESSAVG: 499200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499200 0 0 0 0 0 0 0 0 0 ENERGY: 499200 257.2301 709.5914 317.1855 45.2098 -22873.8130 1679.3373 4.4003 0.0000 4333.5494 -15527.3092 312.3600 -15508.9859 -15509.8780 316.7915 PRESSURE: 499250 0 0 0 0 0 0 0 0 0 GPRESSURE: 499250 0 0 0 0 0 0 0 0 0 PRESSAVG: 499250 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499250 0 0 0 0 0 0 0 0 0 ENERGY: 499250 237.4692 741.1564 294.6533 38.3166 -22787.2408 1587.0119 3.8067 0.0000 4357.6768 -15527.1500 314.0991 -15508.7991 -15509.8519 314.1550 PRESSURE: 499300 0 0 0 0 0 0 0 0 0 GPRESSURE: 499300 0 0 0 0 0 0 0 0 0 PRESSAVG: 499300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499300 0 0 0 0 0 0 0 0 0 ENERGY: 499300 224.4556 707.4270 299.1214 41.5476 -22868.7572 1715.5640 3.1328 0.0000 4349.9075 -15527.6014 313.5391 -15509.4709 -15509.7584 315.9932 PRESSURE: 499350 0 0 0 0 0 0 0 0 0 GPRESSURE: 499350 0 0 0 0 0 0 0 0 0 PRESSAVG: 499350 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499350 0 0 0 0 0 0 0 0 0 ENERGY: 499350 218.9012 703.9318 293.3334 40.0690 -22889.8301 1705.0294 2.2565 0.0000 4396.7996 -15529.5091 316.9190 -15511.6250 -15510.0476 313.3471 PRESSURE: 499400 0 0 0 0 0 0 0 0 0 GPRESSURE: 499400 0 0 0 0 0 0 0 0 0 PRESSAVG: 499400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499400 0 0 0 0 0 0 0 0 0 ENERGY: 499400 224.4296 707.5461 294.7192 35.5160 -22668.6630 1540.6889 2.8095 0.0000 4335.3554 -15527.5983 312.4902 -15509.2368 -15509.4713 313.8036 PRESSURE: 499450 0 0 0 0 0 0 0 0 0 GPRESSURE: 499450 0 0 0 0 0 0 0 0 0 PRESSAVG: 499450 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499450 0 0 0 0 0 0 0 0 0 ENERGY: 499450 219.8711 717.2853 286.1897 51.1010 -22744.0491 1585.7989 3.9591 0.0000 4351.5000 -15528.3440 313.6539 -15510.1515 -15510.1771 314.2514 PRESSURE: 499500 0 0 0 0 0 0 0 0 0 GPRESSURE: 499500 0 0 0 0 0 0 0 0 0 PRESSAVG: 499500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499500 0 0 0 0 0 0 0 0 0 TIMING: 499500 CPU: 70953.9, 0.1422/step Wall: 71030.7, 0.142183/step, 0.0197476 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 499500 221.5047 703.2371 278.7260 42.5565 -22659.5909 1562.5628 1.3518 0.0000 4322.5204 -15527.1315 311.5650 -15508.7548 -15509.6841 312.2606 PRESSURE: 499550 0 0 0 0 0 0 0 0 0 GPRESSURE: 499550 0 0 0 0 0 0 0 0 0 PRESSAVG: 499550 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499550 0 0 0 0 0 0 0 0 0 ENERGY: 499550 242.3869 730.7732 301.2398 36.1481 -22789.3606 1626.1906 4.8193 0.0000 4320.0960 -15527.7068 311.3903 -15509.5098 -15509.8186 313.4688 PRESSURE: 499600 0 0 0 0 0 0 0 0 0 GPRESSURE: 499600 0 0 0 0 0 0 0 0 0 PRESSAVG: 499600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499600 0 0 0 0 0 0 0 0 0 ENERGY: 499600 207.1107 733.6691 288.1748 39.7673 -22713.1780 1628.9766 8.2813 0.0000 4280.1922 -15527.0059 308.5140 -15508.4873 -15509.4690 312.4746 PRESSURE: 499650 0 0 0 0 0 0 0 0 0 GPRESSURE: 499650 0 0 0 0 0 0 0 0 0 PRESSAVG: 499650 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499650 0 0 0 0 0 0 0 0 0 ENERGY: 499650 222.4193 679.9545 288.6923 43.4423 -22784.5727 1648.7059 4.2084 0.0000 4369.0787 -15528.0713 314.9209 -15509.8699 -15509.8893 318.0178 PRESSURE: 499700 0 0 0 0 0 0 0 0 0 GPRESSURE: 499700 0 0 0 0 0 0 0 0 0 PRESSAVG: 499700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499700 0 0 0 0 0 0 0 0 0 ENERGY: 499700 226.7220 701.3429 293.2762 44.5286 -22761.9191 1577.0286 1.7609 0.0000 4389.5281 -15527.7320 316.3949 -15509.6958 -15509.7686 316.7936 PRESSURE: 499750 0 0 0 0 0 0 0 0 0 GPRESSURE: 499750 0 0 0 0 0 0 0 0 0 PRESSAVG: 499750 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499750 0 0 0 0 0 0 0 0 0 ENERGY: 499750 233.7572 682.3202 285.9004 43.0503 -22751.2328 1577.3212 3.5199 0.0000 4396.7899 -15528.5738 316.9183 -15510.7867 -15510.1786 314.3558 PRESSURE: 499800 0 0 0 0 0 0 0 0 0 GPRESSURE: 499800 0 0 0 0 0 0 0 0 0 PRESSAVG: 499800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499800 0 0 0 0 0 0 0 0 0 ENERGY: 499800 227.6017 713.7142 292.5501 42.8527 -22815.3627 1590.8414 4.5323 0.0000 4416.0986 -15527.1718 318.3101 -15508.8341 -15509.9642 316.5109 PRESSURE: 499850 0 0 0 0 0 0 0 0 0 GPRESSURE: 499850 0 0 0 0 0 0 0 0 0 PRESSAVG: 499850 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499850 0 0 0 0 0 0 0 0 0 ENERGY: 499850 252.2787 688.7790 289.2440 36.6456 -22800.1288 1590.3410 8.3424 0.0000 4406.6753 -15527.8228 317.6309 -15509.4639 -15510.0620 315.5682 PRESSURE: 499900 0 0 0 0 0 0 0 0 0 GPRESSURE: 499900 0 0 0 0 0 0 0 0 0 PRESSAVG: 499900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499900 0 0 0 0 0 0 0 0 0 ENERGY: 499900 227.1065 680.8803 283.6364 40.4567 -22668.2995 1589.2146 4.2636 0.0000 4315.9006 -15526.8409 311.0879 -15508.1424 -15510.1468 313.1437 PRESSURE: 499950 0 0 0 0 0 0 0 0 0 GPRESSURE: 499950 0 0 0 0 0 0 0 0 0 PRESSAVG: 499950 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499950 0 0 0 0 0 0 0 0 0 ENERGY: 499950 245.1097 706.9167 270.3547 37.5772 -22811.6248 1579.8804 11.1541 0.0000 4432.8894 -15527.7427 319.5204 -15509.2298 -15510.1178 316.8759 PRESSURE: 500000 0 0 0 0 0 0 0 0 0 GPRESSURE: 500000 0 0 0 0 0 0 0 0 0 PRESSAVG: 500000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500000 0 0 0 0 0 0 0 0 0 TIMING: 500000 CPU: 71025.1, 0.142302/step Wall: 71101.8, 0.142296/step, 0 hours remaining, 24192 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG ENERGY: 500000 238.8537 647.5558 300.4045 38.5738 -22692.7940 1588.3957 7.2349 0.0000 4343.0873 -15528.6883 313.0475 -15510.7391 -15509.5619 316.8211 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500000 WRITING COORDINATES TO OUTPUT FILE AT STEP 500000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500000 ========================================== WallClock: 71102.832791 CPUTime: 71025.244522 Memory: 24192 kB