128 250 MHZ IP27 Processors Info: NAMD 2.4b1 for Origin2000-MPI 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 Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.4b1 Origin2000-MPI 2 forseti1 jphillip Info: Running on 2 processors. Info: 8512 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to /u/ac/jphillip/amber Info: Configuration file is brooks.namd TCL: Suspending until startup complete. Warning: The parameter fullElectFrequency now defaults to nonbondedFreq (1) rather than stepsPerCycle. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 500 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 62.23 0 0 Info: PERIODIC CELL BASIS 2 0 62.23 0 Info: PERIODIC CELL BASIS 3 0 0 62.23 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 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: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? 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 /usr/tmp/5dhfr_cube_out Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 7.5 Info: SWITCHING OFF 9 Info: PAIRLIST DISTANCE 11 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: TIMING OUTPUT STEPS 20 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.348832 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 64 64 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 1 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-05 Info: MAX ITERATIONS : 100 Info: RANDOM NUMBER SEED 314159 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 5dhfr_cube.pdb Info: STRUCTURE FILE 5dhfr_cube.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all22_prot.inp Warning: DUPLICATE DIHEDRAL ENTRY FOR CP1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CP3-N-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT1-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT2-SM-SM-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-C-NH1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.2 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.27 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-CPH1-CPH1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.2 n=1 delta=0 k=0.27 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-CT2-S-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-NH1-C-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.6 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=2.5 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-S-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.37 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=4.1 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR CT3-SM-SM-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1 n=1 delta=0 k=4.1 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.9 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.33 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.18 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT1-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.33 n=1 delta=0 k=0.18 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.32 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT2 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=1.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.3 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR H-OH1-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=1.3 n=1 delta=0 k=0.3 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.42 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT1 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.24 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.15 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR HS-S-CT2-CT3 PREVIOUS VALUES MULTIPLICITY: 2 k=0.24 n=1 delta=0 k=0.15 n=2 delta=0 INCREASING MULTIPLICITY TO: 3 k=0.27 n=3 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR N-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH1-C-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR NH2-CC-CP1-N PREVIOUS VALUES MULTIPLICITY: 1 k=0.3 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=-0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP1 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-C-N-CP3 PREVIOUS VALUES MULTIPLICITY: 1 k=2.75 n=2 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.3 n=4 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-CP2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR O-CC-CP1-HB PREVIOUS VALUES MULTIPLICITY: 1 k=0.4 n=1 delta=0 INCREASING MULTIPLICITY TO: 2 k=0.6 n=2 delta=0 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT2 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Warning: DUPLICATE DIHEDRAL ENTRY FOR OB-CD-OS-CT3 PREVIOUS VALUES MULTIPLICITY: 1 k=0.965 n=1 delta=180 INCREASING MULTIPLICITY TO: 2 k=3.85 n=2 delta=180 Info: SUMMARY OF PARAMETERS: Info: 138 BONDS Info: 341 ANGLES Info: 443 DIHEDRAL Info: 43 IMPROPER Info: 60 VDW Info: 0 VDW_PAIRS Warning: Ignored 7023 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: **************************** Info: STRUCTURE SUMMARY: Info: 23558 ATOMS Info: 16569 BONDS Info: 11584 ANGLES Info: 6701 DIHEDRALS Info: 418 IMPROPERS Info: 0 EXCLUSIONS Info: 22290 RIGID BONDS Info: 48381 DEGREES OF FREEDOM Info: 8291 HYDROGEN GROUPS Info: TOTAL MASS = 144511 amu Info: TOTAL CHARGE = -11 e Info: ***************************** Info: Entering startup phase 0 with 11296 kB of memory in use. Info: Entering startup phase 1 with 11296 kB of memory in use. Info: Entering startup phase 2 with 14816 kB of memory in use. Info: Entering startup phase 3 with 14816 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0197927 -0.0177532 0.0497845 Info: Entering startup phase 4 with 17536 kB of memory in use. Info: PME using 2 (max of 2 and 2) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 18592 kB of memory in use. Info: Entering startup phase 6 with 18592 kB of memory in use. Info: Entering startup phase 7 with 18592 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 1301 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 0 2.64698e-23 Info: Entering startup phase 8 with 18816 kB of memory in use. Info: Finished startup with 22912 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 0 73.9716 341.1111 741.0431 9.3712 -72142.3826 4122.0589 0.0000 0.0000 14361.9664 -52492.8604 298.7648 14944.6578 -2270.9341 240990.2116 ENERGY: 1 145.2364 508.5624 752.8893 15.8346 -72214.3866 4055.3620 0.0000 0.0000 14247.8108 -52488.6911 296.3901 -2451.2907 -2422.5285 240990.2116 ENERGY: 2 288.1575 880.6325 783.3147 32.0992 -72424.1908 3948.0988 0.0000 0.0000 14026.3342 -52465.5538 291.7828 -2704.8920 -2692.3614 240990.2116 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3045 3861.3825 0.0000 0.0000 13999.9111 -52452.4304 291.2332 -2885.4576 -2896.5312 240990.2116 ENERGY: 4 353.6959 1175.0362 854.8949 65.3633 -73042.3967 3788.3620 0.0000 0.0000 14338.3303 -52466.7141 298.2731 -2974.2646 -3006.5136 240990.2116 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0909 -3049.0826 240990.2116 ENERGY: 6 279.0317 894.6845 891.0448 69.5021 -73519.9658 3674.4474 0.0000 0.0000 15210.4565 -52500.7987 316.4155 -3050.2399 -3053.4437 240990.2116 ENERGY: 7 308.5787 950.0685 897.6831 63.7439 -73629.9534 3646.5953 0.0000 0.0000 15273.2736 -52490.0102 317.7223 -3049.6108 -3027.1900 240990.2116 ENERGY: 8 328.6361 1091.0772 901.3505 57.9716 -73675.5590 3639.5828 0.0000 0.0000 15182.1874 -52474.7535 315.8275 -2996.0726 -2967.6952 240990.2116 ENERGY: 9 315.0240 1156.8761 904.1698 54.9252 -73697.2243 3648.4028 0.0000 0.0000 15147.3485 -52470.4780 315.1027 -2905.9083 -2889.7015 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 10 300.8961 1088.6027 907.4039 55.4595 -73734.2352 3670.1182 0.0000 0.0000 15234.6392 -52477.1156 316.9186 -2826.6118 -2823.8839 240990.2116 ENERGY: 11 317.0578 974.0711 911.7246 58.7547 -73811.3321 3707.1124 0.0000 0.0000 15358.7822 -52483.8294 319.5011 -2785.5626 -2784.0362 240990.2116 ENERGY: 12 342.7677 937.8013 916.5801 63.0218 -73933.8026 3762.9378 0.0000 0.0000 15427.2689 -52483.4250 320.9258 -2762.6653 -2753.0221 240990.2116 ENERGY: 13 337.7367 1009.3959 919.7976 66.3829 -74090.5308 3837.2058 0.0000 0.0000 15441.3689 -52478.6431 321.2191 -2722.0114 -2707.9606 240990.2116 ENERGY: 14 303.3975 1104.6627 918.9487 67.5582 -74261.1331 3926.4439 0.0000 0.0000 15463.9891 -52476.1329 321.6896 -2655.7461 -2647.9335 240990.2116 ENERGY: 15 282.4928 1124.0829 913.7324 66.1332 -74423.3501 4028.1114 0.0000 0.0000 15530.3447 -52478.4527 323.0700 -2585.7305 -2587.6657 240990.2116 ENERGY: 16 299.1266 1055.6379 906.9678 62.5352 -74559.6456 4142.1931 0.0000 0.0000 15610.2182 -52482.9669 324.7316 -2526.3973 -2529.3817 240990.2116 ENERGY: 17 326.7572 977.8311 902.8899 57.9115 -74662.5293 4269.4158 0.0000 0.0000 15641.8515 -52485.8724 325.3896 -2461.5771 -2452.4415 240990.2116 ENERGY: 18 328.5901 971.5835 903.9740 53.7964 -74736.9988 4408.5955 0.0000 0.0000 15585.3013 -52485.1580 324.2132 -2361.1588 -2336.1483 240990.2116 ENERGY: 19 309.8567 1040.1394 909.0056 51.4731 -74799.3021 4555.5709 0.0000 0.0000 15452.3439 -52480.9124 321.4474 -2217.5349 -2185.3974 240990.2116 TIMING: 20 CPU: 75.6076, 2.58674/step Wall: 75.6076, 2.58674/step, 0.344899 hours remaining, 35008 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 20 307.0829 1112.4940 914.2133 51.4044 -74871.0190 4704.5806 0.0000 0.0000 15306.0070 -52475.2368 318.4032 -2050.3535 -2024.5667 240990.2116 ENERGY: 21 333.1547 1116.5231 916.4165 53.1697 -74970.5967 4850.6643 0.0000 0.0000 15228.4260 -52472.2425 316.7893 -1881.4988 -1868.8771 240990.2116 ENERGY: 22 359.2693 1050.6983 915.2429 55.8746 -75107.7695 4991.1973 0.0000 0.0000 15260.1320 -52475.3550 317.4489 -1717.2367 -1713.3667 240990.2116 ENERGY: 23 357.5916 988.4955 912.8239 58.7192 -75281.9908 5125.7697 0.0000 0.0000 15356.5393 -52482.0514 319.4544 -1555.2595 -1550.8865 240990.2116 ENERGY: 24 340.2677 1005.2287 911.8201 61.3797 -75484.2887 5254.8815 0.0000 0.0000 15425.7553 -52484.9557 320.8943 -1400.1243 -1390.9207 240990.2116 ENERGY: 25 338.9630 1096.6758 913.5353 63.9374 -75700.2304 5378.1398 0.0000 0.0000 15428.5436 -52480.4354 320.9523 -1262.0848 -1252.0060 240990.2116 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3852 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 ENERGY: 27 363.8986 1180.4141 921.4045 68.7138 -76109.4396 5599.1165 0.0000 0.0000 15501.6725 -52474.2196 322.4736 -1045.5414 -1047.8543 240990.2116 ENERGY: 28 341.0700 1109.6568 924.2744 70.2263 -76277.3741 5695.9582 0.0000 0.0000 15654.3242 -52481.8642 325.6491 -960.8291 -961.6723 240990.2116 ENERGY: 29 310.1963 1050.5200 925.4630 70.5640 -76412.9790 5786.8572 0.0000 0.0000 15780.8058 -52488.5727 328.2802 -894.7535 -885.2791 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4197 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 ENERGY: 31 328.8895 1135.9340 923.1356 67.0784 -76607.8134 5955.0206 0.0000 0.0000 15720.1499 -52477.6054 327.0184 -812.4026 -790.1193 240990.2116 ENERGY: 32 349.2859 1173.6353 919.4882 63.7243 -76691.4579 6030.0395 0.0000 0.0000 15682.9731 -52472.3116 326.2451 -772.5714 -758.2386 240990.2116 ENERGY: 33 347.0754 1133.3606 914.8647 60.1425 -76782.9339 6098.1568 0.0000 0.0000 15753.1019 -52476.2320 327.7039 -729.4314 -724.6204 240990.2116 ENERGY: 34 338.0137 1058.4219 910.8657 57.0702 -76888.4004 6160.8355 0.0000 0.0000 15879.0836 -52484.1097 330.3246 -697.0104 -694.2930 240990.2116 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1114 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 ENERGY: 36 373.9980 1083.8329 907.8040 53.9799 -77128.5060 6276.8891 0.0000 0.0000 15950.7420 -52481.2601 331.8153 -677.1728 -664.0119 240990.2116 ENERGY: 37 391.8998 1153.2895 906.4552 53.9539 -77245.1799 6331.2730 0.0000 0.0000 15932.6981 -52475.6104 331.4400 -658.3265 -646.8615 240990.2116 ENERGY: 38 387.4173 1162.5997 903.2190 54.6000 -77345.4689 6383.9144 0.0000 0.0000 15977.0227 -52476.6957 332.3620 -617.7374 -611.9358 240990.2116 ENERGY: 39 375.9354 1102.2935 898.7986 55.5105 -77422.0565 6436.8122 0.0000 0.0000 16069.6360 -52483.0702 334.2886 -562.7331 -558.1929 240990.2116 TIMING: 40 CPU: 127.455, 2.59235/step Wall: 127.455, 2.59235/step, 0.331244 hours remaining, 35104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 40 379.6174 1037.4608 895.6228 56.3093 -77473.2336 6491.1757 0.0000 0.0000 16126.1241 -52486.9236 335.4637 -501.7294 -490.4917 240990.2116 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8336 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 ENERGY: 42 413.2104 1075.9623 897.9814 57.0519 -77524.8831 6592.7104 0.0000 0.0000 16009.9875 -52477.9792 333.0478 -351.8528 -328.6879 240990.2116 ENERGY: 43 411.5783 1114.3571 900.9300 57.0052 -77547.0334 6630.8748 0.0000 0.0000 15957.4318 -52474.8562 331.9545 -262.8338 -245.1892 240990.2116 ENERGY: 44 399.9345 1101.5173 902.7594 56.7101 -77575.8231 6657.5970 0.0000 0.0000 15980.3873 -52476.9177 332.4320 -183.5766 -174.4027 240990.2116 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8042 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 ENERGY: 46 381.2736 1027.8432 904.2930 56.8815 -77643.7499 6683.9855 0.0000 0.0000 16105.5340 -52483.9390 335.0354 -105.7645 -97.9783 240990.2116 ENERGY: 47 372.0212 1058.3179 906.1885 58.2686 -77671.9529 6687.9083 0.0000 0.0000 16106.4408 -52482.8076 335.0542 -103.2875 -91.0153 240990.2116 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9177 -100.5458 240990.2116 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0753 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 Load balancing step 0 starting at 150.496805 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=145.282 avg=121.069 Info: Refinement at overLoad=1.02 Info: min = 118.74 processor 0 Info: max = 123.397 processor 1 Info: total = 242.137 average = 121.069 Alg7 finish time: 0.239438. Info: Initial time: 2 CPUs 2.58847 s/step 14.9796 days/ns 37024 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 358.0264 1141.0220 912.9842 63.4317 -77687.4264 6665.5170 0.0000 0.0000 16068.8266 -52477.6185 334.2718 -146.2266 -138.9751 240990.2116 ENERGY: 51 353.1196 1085.0695 913.1889 63.3490 -77673.1211 6648.0827 0.0000 0.0000 16128.9440 -52481.3676 335.5224 -149.9146 -140.9580 240990.2116 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3701 -119.6393 240990.2116 ENERGY: 53 349.6319 1061.2560 911.7720 60.3753 -77646.9607 6613.8347 0.0000 0.0000 16167.9174 -52482.1734 336.3331 -101.1690 -82.4618 240990.2116 ENERGY: 54 365.8927 1097.5682 910.2072 58.3468 -77641.9866 6597.1811 0.0000 0.0000 16134.3986 -52478.3921 335.6358 -59.4736 -42.4798 240990.2116 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5870 -52476.4935 335.4317 -18.4551 -7.1701 240990.2116 ENERGY: 56 382.5347 1094.9668 906.6678 55.6669 -77642.5681 6559.5739 0.0000 0.0000 16164.5283 -52478.6296 336.2626 13.7007 20.6230 240990.2116 ENERGY: 57 367.2736 1069.9175 906.9554 55.6944 -77649.3016 6541.4899 0.0000 0.0000 16225.8026 -52482.1682 337.5373 28.8216 35.6503 240990.2116 ENERGY: 58 354.7657 1071.8503 909.4644 56.7746 -77663.5798 6526.8082 0.0000 0.0000 16261.0648 -52482.8518 338.2708 19.2996 28.0737 240990.2116 ENERGY: 59 356.7072 1099.7777 912.9111 58.6999 -77685.1254 6515.3067 0.0000 0.0000 16261.6992 -52480.0236 338.2840 -16.4677 -7.7766 240990.2116 TIMING: 60 CPU: 180.081, 2.63131/step Wall: 180.081, 2.63131/step, 0.321604 hours remaining, 38688 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 364.1859 1119.5003 915.1347 61.0468 -77710.5359 6506.3063 0.0000 0.0000 16267.0306 -52477.3313 338.3949 -69.0801 -63.5544 240990.2116 ENERGY: 61 362.9266 1104.1005 914.7818 63.3313 -77736.3885 6500.1017 0.0000 0.0000 16312.4442 -52478.7024 339.3396 -125.0487 -122.9177 240990.2116 ENERGY: 62 355.1122 1068.2268 912.3480 65.1771 -77759.5975 6497.6923 0.0000 0.0000 16378.0518 -52482.9893 340.7044 -176.3999 -172.8599 240990.2116 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7903 6508.1068 0.0000 0.0000 16300.6173 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5647 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1326 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2855 6509.9609 0.0000 0.0000 16227.5859 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9245 -52481.2884 336.5829 20.9971 33.0932 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6803 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 ENERGY: 71 373.9316 1175.5243 923.6876 56.7461 -77601.5177 6507.1367 0.0000 0.0000 16088.3220 -52476.1695 334.6773 118.4828 127.4816 240990.2116 ENERGY: 72 368.3321 1177.9426 921.6032 59.7693 -77625.5411 6505.7668 0.0000 0.0000 16114.6421 -52477.4851 335.2249 151.2445 155.4818 240990.2116 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 ENERGY: 74 387.9675 1106.8168 915.7373 64.5202 -77713.3562 6510.7339 0.0000 0.0000 16245.7312 -52481.8494 337.9518 148.9934 154.2105 240990.2116 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9527 6516.0865 0.0000 0.0000 16288.5204 -52482.2223 338.8420 124.3904 135.4509 240990.2116 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0407 -52482.0234 339.1232 94.8431 110.3229 240990.2116 ENERGY: 77 358.7548 1167.7045 913.9967 61.5590 -77787.5515 6513.2750 0.0000 0.0000 16290.9446 -52481.3169 338.8924 61.4426 76.9981 240990.2116 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1870 36.4395 240990.2116 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0519 -52479.2866 338.0417 -10.5291 -1.7790 240990.2116 TIMING: 80 CPU: 232.72, 2.63195/step Wall: 232.72, 2.63195/step, 0.307061 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7047 6473.9131 0.0000 0.0000 16246.4230 -52480.3175 337.9662 -33.0158 -25.0679 240990.2116 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1062 6459.4713 0.0000 0.0000 16240.5309 -52482.1520 337.8437 -40.5945 -30.5881 240990.2116 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1511 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3094 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5543 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3571 16.4134 240990.2116 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0644 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8647 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3306 29.8227 240990.2116 ENERGY: 89 384.1403 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4126 0.0000 0.0000 16207.6554 -52476.4039 337.1598 10.9058 19.1717 240990.2116 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6966 27.5769 240990.2116 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 6371.5633 0.0000 0.0000 16256.5053 -52482.6813 338.1760 35.2635 41.2413 240990.2116 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7853 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8372 0.0000 0.0000 16211.1926 -52479.3388 337.2333 37.3863 50.1394 240990.2116 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6955 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7190 6422.5286 0.0000 0.0000 16188.4770 -52478.1901 336.7608 14.2797 22.5108 240990.2116 ENERGY: 97 392.0560 1108.3808 902.4610 65.0753 -77607.1882 6434.1154 0.0000 0.0000 16223.5909 -52481.5090 337.4913 -15.3689 -8.0638 240990.2116 ENERGY: 98 400.6824 1086.3940 904.3276 68.3805 -77626.2541 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8359 -57.4697 -47.2069 240990.2116 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3333 6451.2853 0.0000 0.0000 16217.8073 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 Load balancing step 1 starting at 282.786197 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.00088 max=122.808 avg=122.7 Info: Refinement at overLoad=1.02 Info: min = 122.592 processor 0 Info: max = 122.808 processor 1 Info: total = 245.4 average = 122.7 TIMING: 100 CPU: 285.656, 2.64683/step Wall: 285.656, 2.64683/step, 0.294092 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 100 402.4249 1144.1338 907.5462 71.1370 -77639.6394 6458.3864 0.0000 0.0000 16176.7829 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5271 6463.3494 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7441 -108.6591 240990.2116 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9102 6464.3259 0.0000 0.0000 16133.3723 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0017 6460.5856 0.0000 0.0000 16121.4899 -52480.8206 335.3673 -121.0433 -113.6106 240990.2116 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5201 6452.8823 0.0000 0.0000 16100.7749 -52480.5477 334.9364 -123.4268 -112.8312 240990.2116 ENERGY: 105 418.1715 1124.8819 906.4506 56.9238 -77501.9864 6441.9509 0.0000 0.0000 16073.4522 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 ENERGY: 106 403.6050 1146.8431 906.3585 55.4419 -77463.7275 6427.1483 0.0000 0.0000 16044.3944 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2872 6384.9924 0.0000 0.0000 16003.2964 -52478.1692 332.9086 -90.5147 -80.1987 240990.2116 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4677 6359.3772 0.0000 0.0000 16012.4251 -52478.2739 333.0985 -90.1341 -80.9987 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 110 387.0823 1146.1272 904.2307 60.3139 -77352.7912 6333.3760 0.0000 0.0000 16042.0030 -52479.6580 333.7138 -83.6152 -73.5985 240990.2116 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0384 6309.9844 0.0000 0.0000 16073.2133 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 ENERGY: 112 366.9599 1164.5220 907.1501 61.8940 -77365.8187 6291.3227 0.0000 0.0000 16094.2132 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 ENERGY: 113 378.8595 1164.9400 907.2799 62.2919 -77387.2195 6277.9620 0.0000 0.0000 16117.5977 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 ENERGY: 114 386.5697 1146.7218 905.2278 62.8818 -77411.7061 6268.8408 0.0000 0.0000 16162.6885 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 ENERGY: 115 378.0286 1124.5348 901.1812 63.9297 -77433.1206 6261.6426 0.0000 0.0000 16222.3864 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0957 6254.6193 0.0000 0.0000 16260.9115 -52483.5367 338.2676 -47.0008 -39.5588 240990.2116 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6926 6247.9540 0.0000 0.0000 16249.7777 -52482.6355 338.0360 -77.0480 -65.4043 240990.2116 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5358 6242.2406 0.0000 0.0000 16201.3830 -52479.5527 337.0293 -115.6406 -102.3018 240990.2116 ENERGY: 119 397.8241 1192.1032 886.7906 67.6124 -77416.8840 6237.2763 0.0000 0.0000 16157.5721 -52477.7054 336.1179 -150.1808 -137.4704 240990.2116 TIMING: 120 CPU: 338.177, 2.62603/step Wall: 338.177, 2.62603/step, 0.277192 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 120 395.6459 1180.8451 888.6438 67.2329 -77387.9649 6233.1636 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9897 6230.7961 0.0000 0.0000 16142.2844 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3217 6231.0716 0.0000 0.0000 16122.2247 -52481.5811 335.3826 -183.9318 -169.7053 240990.2116 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3617 6234.5612 0.0000 0.0000 16080.1773 -52479.2730 334.5079 -171.6147 -156.8210 240990.2116 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8009 6240.9909 0.0000 0.0000 16046.3203 -52477.3802 333.8036 -138.3048 -126.1119 240990.2116 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0841 6248.4003 0.0000 0.0000 16045.1306 -52478.3099 333.7788 -87.6862 -79.4322 240990.2116 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3803 6254.3156 0.0000 0.0000 16064.0610 -52480.7859 334.1726 -34.6473 -28.9590 240990.2116 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8359 6257.7626 0.0000 0.0000 16070.4108 -52481.6401 334.3047 6.8039 13.2254 240990.2116 ENERGY: 128 387.7811 1122.4290 905.8694 74.6648 -77282.6270 6258.8161 0.0000 0.0000 16052.9962 -52480.0703 333.9425 35.6665 44.3462 240990.2116 ENERGY: 129 393.4511 1145.2910 907.6788 74.5161 -77289.1952 6257.0570 0.0000 0.0000 16032.8170 -52478.3841 333.5227 57.1925 66.8434 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2708 6252.0168 0.0000 0.0000 16032.7908 -52478.6824 333.5221 70.4171 79.6180 240990.2116 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9625 6244.6808 0.0000 0.0000 16049.3129 -52480.2836 333.8658 67.3624 76.3264 240990.2116 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3060 6236.9250 0.0000 0.0000 16060.2269 -52481.0515 334.0929 41.2555 51.7223 240990.2116 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6059 6229.6943 0.0000 0.0000 16053.0509 -52480.3763 333.9436 -5.3030 7.8547 240990.2116 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0465 6223.0390 0.0000 0.0000 16035.9461 -52479.2112 333.5878 -60.6316 -46.1277 240990.2116 ENERGY: 135 378.2728 1172.6784 905.6860 61.4504 -77239.2799 6217.3874 0.0000 0.0000 16025.1762 -52478.6288 333.3637 -112.9659 -100.1671 240990.2116 ENERGY: 136 372.4811 1175.0996 904.6113 61.0073 -77235.4604 6213.6078 0.0000 0.0000 16029.7690 -52478.8842 333.4593 -155.7188 -147.1266 240990.2116 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0384 6211.6388 0.0000 0.0000 16045.9884 -52479.8331 333.7967 -187.4509 -182.3985 240990.2116 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3401 6210.0659 0.0000 0.0000 16060.1614 -52480.8340 334.0915 -206.4377 -201.6951 240990.2116 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5197 6207.5954 0.0000 0.0000 16058.3229 -52480.9932 334.0533 -209.5476 -202.1995 240990.2116 TIMING: 140 CPU: 390.752, 2.62875/step Wall: 390.752, 2.62875/step, 0.262875 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 374.9068 1125.4396 912.0816 70.6689 -77206.3580 6204.3608 0.0000 0.0000 16038.9676 -52479.9327 333.6506 -195.0887 -185.2422 240990.2116 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9076 6201.0670 0.0000 0.0000 16017.8991 -52478.4450 333.2124 -166.8226 -156.9572 240990.2116 ENERGY: 142 370.3913 1151.1328 907.9695 71.9309 -77193.5517 6197.7065 0.0000 0.0000 16016.3439 -52478.0767 333.1800 -132.2591 -124.1571 240990.2116 ENERGY: 143 377.2256 1125.5158 903.7118 69.2987 -77188.3524 6194.2698 0.0000 0.0000 16038.6232 -52479.7075 333.6435 -96.9322 -88.7553 240990.2116 ENERGY: 144 380.8140 1097.1222 900.1393 65.9257 -77179.5094 6191.6730 0.0000 0.0000 16061.7571 -52482.0782 334.1247 -59.7184 -47.8797 240990.2116 ENERGY: 145 378.4061 1095.6875 898.4334 63.1950 -77162.6916 6190.8493 0.0000 0.0000 16053.3052 -52482.8152 333.9489 -17.3711 -0.9153 240990.2116 ENERGY: 146 376.8638 1121.6076 898.7194 61.9498 -77134.7572 6191.3621 0.0000 0.0000 16003.1754 -52481.0791 332.9061 29.2376 47.0322 240990.2116 ENERGY: 147 382.8582 1145.7271 900.3332 62.3051 -77095.8281 6191.1485 0.0000 0.0000 15934.7882 -52478.6678 331.4834 73.3091 88.3064 240990.2116 ENERGY: 148 393.1000 1143.6978 902.3949 63.6911 -77050.4304 6187.8899 0.0000 0.0000 15881.8584 -52477.7984 330.3824 107.7101 117.8051 240990.2116 ENERGY: 149 398.3394 1122.8259 904.1516 65.2071 -77006.9841 6180.9469 0.0000 0.0000 15856.5012 -52479.0121 329.8549 125.7310 132.9572 240990.2116 Info: Benchmark time: 2 CPUs 2.62943 s/step 15.2166 days/ns 39520 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 395.2449 1112.3126 905.0231 66.2387 -76974.5725 6172.4100 0.0000 0.0000 15842.9955 -52480.3476 329.5739 124.2929 131.7523 240990.2116 ENERGY: 151 389.6070 1130.0803 904.6695 66.7009 -76959.8462 6165.4052 0.0000 0.0000 15823.5872 -52479.7962 329.1702 102.1329 111.0894 240990.2116 ENERGY: 152 387.3080 1162.1925 903.2431 66.6913 -76964.1812 6161.0463 0.0000 0.0000 15805.8660 -52477.8340 328.8015 60.9465 69.7881 240990.2116 ENERGY: 153 386.5977 1176.6569 901.6017 66.1807 -76982.4490 6158.3048 0.0000 0.0000 15816.0217 -52477.0855 329.0128 5.9507 13.0197 240990.2116 ENERGY: 154 382.3049 1156.7566 900.9306 65.1309 -77004.0325 6155.8980 0.0000 0.0000 15863.9719 -52479.0397 330.0103 -53.7149 -47.2849 240990.2116 ENERGY: 155 375.1716 1118.3408 901.9645 63.7773 -77017.4331 6153.2677 0.0000 0.0000 15922.6399 -52482.2713 331.2307 -107.0196 -98.1020 240990.2116 ENERGY: 156 372.4201 1094.0922 904.6233 62.6322 -77015.5645 6150.0218 0.0000 0.0000 15948.0785 -52483.6963 331.7599 -143.4893 -130.3493 240990.2116 ENERGY: 157 378.1530 1102.4214 908.1666 62.1256 -76998.6218 6145.2080 0.0000 0.0000 15920.4912 -52482.0560 331.1860 -156.6291 -140.7763 240990.2116 ENERGY: 158 386.7475 1131.8989 911.6473 62.3172 -76972.2557 6138.4958 0.0000 0.0000 15862.0533 -52479.0956 329.9704 -143.1672 -128.7016 240990.2116 ENERGY: 159 388.8474 1156.0481 914.4444 63.0021 -76943.9912 6130.7672 0.0000 0.0000 15813.3596 -52477.5223 328.9574 -106.0437 -95.8099 240990.2116 TIMING: 160 CPU: 443.501, 2.63746/step Wall: 443.501, 2.63746/step, 0.249093 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 160 382.3676 1159.9553 916.5408 63.9694 -76920.6097 6122.9055 0.0000 0.0000 15796.7961 -52478.0750 328.6129 -55.5194 -49.4844 240990.2116 ENERGY: 161 374.0470 1149.5151 918.3704 65.1003 -76906.5946 6114.9964 0.0000 0.0000 15804.9634 -52479.6021 328.7828 -6.2344 -1.6074 240990.2116 ENERGY: 162 370.0997 1141.3069 920.4357 66.3067 -76903.0070 6108.2245 0.0000 0.0000 15816.0677 -52480.5657 329.0138 32.6537 39.1185 240990.2116 ENERGY: 163 368.8307 1147.4113 922.8555 67.4092 -76906.6744 6104.1870 0.0000 0.0000 15815.6502 -52480.3306 329.0051 60.2278 70.1820 240990.2116 ENERGY: 164 364.7324 1165.6751 925.1246 68.0714 -76910.7839 6101.9414 0.0000 0.0000 15805.5838 -52479.6552 328.7957 77.9556 90.5651 240990.2116 ENERGY: 165 358.0179 1182.6301 926.5003 67.9665 -76907.8985 6098.9177 0.0000 0.0000 15794.3740 -52479.4921 328.5625 84.5158 98.3795 240990.2116 ENERGY: 166 355.9638 1186.8155 926.5640 67.0366 -76894.1139 6093.6781 0.0000 0.0000 15784.2544 -52479.8014 328.3520 78.4782 92.7417 240990.2116 ENERGY: 167 363.4022 1179.2821 925.2653 65.4622 -76871.5832 6086.8849 0.0000 0.0000 15771.5752 -52479.7114 328.0882 62.0198 76.3379 240990.2116 ENERGY: 168 375.2132 1171.1374 922.6968 63.4666 -76847.5561 6079.1651 0.0000 0.0000 15756.8034 -52479.0737 327.7809 39.0831 52.7328 240990.2116 ENERGY: 169 381.5812 1171.8291 919.2172 61.4259 -76830.6319 6071.1132 0.0000 0.0000 15746.9708 -52478.4943 327.5764 12.0740 23.4971 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 379.1517 1179.4045 915.6923 60.1187 -76826.4478 6063.9859 0.0000 0.0000 15749.9366 -52478.1581 327.6381 -20.2809 -12.7284 240990.2116 ENERGY: 171 373.3627 1182.1859 913.1686 60.4384 -76835.8772 6057.9953 0.0000 0.0000 15770.5188 -52478.2074 328.0662 -63.5940 -59.8873 240990.2116 ENERGY: 172 370.1282 1170.9935 912.2312 62.6458 -76855.3000 6051.8830 0.0000 0.0000 15808.7020 -52478.7164 328.8605 -119.7797 -118.0607 240990.2116 ENERGY: 173 369.2006 1149.3893 912.7474 66.0092 -76879.1600 6045.2345 0.0000 0.0000 15856.6919 -52479.8871 329.8588 -181.9942 -178.5758 240990.2116 ENERGY: 174 367.4402 1132.3120 914.0313 69.1654 -76902.1001 6039.6922 0.0000 0.0000 15898.5047 -52480.9543 330.7287 -234.6572 -226.6333 240990.2116 ENERGY: 175 365.3736 1132.3477 915.2554 70.7597 -76920.9198 6036.1223 0.0000 0.0000 15920.2365 -52480.8247 331.1807 -265.2184 -252.7483 240990.2116 ENERGY: 176 366.4962 1144.5555 915.8552 70.0120 -76935.1792 6033.8502 0.0000 0.0000 15925.0336 -52479.3765 331.2805 -269.0416 -255.2589 240990.2116 ENERGY: 177 370.7601 1149.1159 915.7606 67.1825 -76946.5309 6032.2459 0.0000 0.0000 15933.3365 -52478.1294 331.4532 -246.5492 -235.0870 240990.2116 ENERGY: 178 373.0415 1134.8172 915.4392 63.6698 -76957.4062 6030.5566 0.0000 0.0000 15961.0655 -52478.8164 332.0301 -204.0353 -195.3036 240990.2116 ENERGY: 179 369.7472 1116.3362 915.4242 61.3445 -76970.0459 6027.7939 0.0000 0.0000 15998.6266 -52480.7734 332.8114 -151.3061 -143.4822 240990.2116 TIMING: 180 CPU: 496.404, 2.64516/step Wall: 496.404, 2.64516/step, 0.235126 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 363.9162 1119.8274 915.6643 61.4046 -76986.1848 6023.5510 0.0000 0.0000 16020.2035 -52481.6178 333.2603 -99.4868 -90.8870 240990.2116 ENERGY: 181 361.0526 1152.1586 915.5987 63.6882 -77006.3443 6018.8923 0.0000 0.0000 16014.5950 -52480.3589 333.1436 -55.4464 -46.5782 240990.2116 ENERGY: 182 361.6684 1192.4469 914.6909 66.9463 -77028.9985 6016.0862 0.0000 0.0000 15998.5956 -52478.5642 332.8108 -19.4158 -11.6571 240990.2116 ENERGY: 183 361.3454 1215.0503 912.9860 69.7030 -77050.5537 6016.8687 0.0000 0.0000 15996.1653 -52478.4350 332.7602 11.6771 18.4482 240990.2116 ENERGY: 184 357.9242 1213.8906 911.5374 71.0391 -77066.3219 6021.9830 0.0000 0.0000 16009.9723 -52479.9753 333.0475 41.0472 48.7471 240990.2116 ENERGY: 185 354.9523 1202.1093 911.9251 70.8395 -77073.0994 6031.7316 0.0000 0.0000 16020.3393 -52481.2023 333.2631 70.4317 81.2783 240990.2116 ENERGY: 186 356.0979 1193.5235 914.9730 69.5392 -77071.4949 6045.6835 0.0000 0.0000 16010.9831 -52480.6948 333.0685 101.0243 114.9918 240990.2116 ENERGY: 187 358.9043 1188.7020 920.1218 67.8151 -77066.0042 6062.4360 0.0000 0.0000 15988.8697 -52479.1553 332.6085 133.2227 147.9332 240990.2116 ENERGY: 188 358.0005 1179.9498 925.8147 66.3853 -77062.6069 6079.1600 0.0000 0.0000 15974.7111 -52478.5855 332.3139 162.5812 175.6034 240990.2116 ENERGY: 189 353.8470 1167.2166 930.0912 65.7368 -77065.0268 6092.1859 0.0000 0.0000 15976.2010 -52479.7483 332.3449 178.6862 189.2230 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 353.6214 1161.7449 931.1082 65.8598 -77072.2904 6099.8287 0.0000 0.0000 15979.3191 -52480.8083 332.4098 172.4705 181.7890 240990.2116 ENERGY: 191 361.4168 1169.2997 927.7937 66.3021 -77079.1863 6102.7428 0.0000 0.0000 15971.5876 -52480.0436 332.2490 144.6570 153.5461 240990.2116 ENERGY: 192 371.1872 1177.4995 920.6032 66.5639 -77079.7482 6102.2734 0.0000 0.0000 15962.9833 -52478.6377 332.0700 103.5141 111.6057 240990.2116 ENERGY: 193 373.5380 1169.7110 911.7103 66.5019 -77071.6903 6100.2203 0.0000 0.0000 15971.1010 -52478.9077 332.2388 58.1518 65.5252 240990.2116 ENERGY: 194 368.2439 1148.3410 904.1565 66.3839 -77058.2730 6098.5951 0.0000 0.0000 15991.7099 -52480.8426 332.6676 13.2978 21.6075 240990.2116 ENERGY: 195 365.0146 1134.9833 900.3660 66.5102 -77046.9991 6099.2589 0.0000 0.0000 15998.9693 -52481.8969 332.8186 -28.5117 -17.7591 240990.2116 ENERGY: 196 370.4654 1144.2016 901.0096 66.8100 -77046.0360 6103.8111 0.0000 0.0000 15979.4987 -52480.2395 332.4135 -60.6801 -48.0791 240990.2116 ENERGY: 197 379.4611 1163.4584 904.9225 66.8513 -77060.5365 6112.8114 0.0000 0.0000 15955.4089 -52477.6228 331.9124 -73.5720 -61.5444 240990.2116 ENERGY: 198 383.6359 1166.1431 909.8693 66.1996 -77089.9985 6124.9967 0.0000 0.0000 15961.9874 -52477.1666 332.0493 -63.1181 -53.8732 240990.2116 ENERGY: 199 384.4050 1142.3631 913.5867 64.8132 -77128.7316 6137.6898 0.0000 0.0000 16006.4498 -52479.4240 332.9742 -38.1319 -31.6682 240990.2116 TIMING: 200 CPU: 549.386, 2.64906/step Wall: 549.386, 2.64906/step, 0.220755 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 390.1993 1111.1027 914.6494 63.2269 -77168.7058 6148.2466 0.0000 0.0000 16059.3995 -52481.8814 334.0757 -14.6318 -8.9149 240990.2116 ENERGY: 201 400.9377 1101.3183 912.9894 62.3043 -77202.4148 6155.2712 0.0000 0.0000 16087.3879 -52482.2061 334.6579 -2.2903 5.0398 240990.2116 ENERGY: 202 403.2701 1123.9628 909.8615 62.6892 -77224.3449 6158.4236 0.0000 0.0000 16085.3558 -52480.7819 334.6156 1.7976 11.7773 240990.2116 ENERGY: 203 386.6000 1163.6885 907.1365 64.4400 -77231.8280 6157.5514 0.0000 0.0000 16072.7193 -52479.6923 334.3528 5.7403 16.9763 240990.2116 ENERGY: 204 359.5314 1195.7295 906.3930 67.0154 -77225.6716 6152.3623 0.0000 0.0000 16064.5879 -52480.0520 334.1836 9.8436 20.7816 240990.2116 ENERGY: 205 343.0064 1207.9899 908.2039 69.4967 -77209.6339 6143.1537 0.0000 0.0000 16057.0262 -52480.7571 334.0263 9.6254 19.9162 240990.2116 ENERGY: 206 347.1007 1206.0256 911.7555 71.0245 -77189.2703 6132.0079 0.0000 0.0000 16040.9885 -52480.3676 333.6927 7.1302 17.5711 240990.2116 ENERGY: 207 360.6410 1200.5082 915.2510 71.2843 -77169.6736 6121.6601 0.0000 0.0000 16021.0871 -52479.2419 333.2787 14.4842 25.3824 240990.2116 ENERGY: 208 366.0270 1196.7462 916.9444 70.6640 -77153.6671 6113.2444 0.0000 0.0000 16011.0454 -52478.9957 333.0698 41.3438 52.5891 240990.2116 ENERGY: 209 359.3566 1195.8681 916.0512 69.9175 -77141.2607 6106.2680 0.0000 0.0000 16013.9567 -52479.8427 333.1303 84.8177 96.2565 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 351.2646 1197.7757 913.1174 69.6661 -77130.6202 6099.5529 0.0000 0.0000 16018.7967 -52480.4469 333.2310 130.6824 142.6695 240990.2116 ENERGY: 211 350.9439 1199.8593 909.5626 70.1592 -77119.6486 6091.7217 0.0000 0.0000 16017.4049 -52479.9970 333.2021 164.8454 177.4061 240990.2116 ENERGY: 212 356.3213 1197.6599 906.6455 71.2352 -77107.7524 6081.5506 0.0000 0.0000 16014.9958 -52479.3442 333.1520 179.5095 191.8209 240990.2116 ENERGY: 213 361.0868 1190.6831 904.7112 72.2668 -77096.8494 6069.0156 0.0000 0.0000 16019.6228 -52479.4632 333.2482 170.4950 181.6269 240990.2116 ENERGY: 214 364.5248 1185.5836 903.2882 72.3373 -77090.9627 6055.6169 0.0000 0.0000 16029.7692 -52479.8427 333.4593 133.9566 143.7575 240990.2116 ENERGY: 215 368.9879 1189.6596 901.7423 70.8695 -77094.6871 6043.4572 0.0000 0.0000 16040.6011 -52479.3697 333.6846 69.9458 78.2103 240990.2116 ENERGY: 216 371.7169 1200.0159 899.8313 68.1840 -77110.8833 6034.2581 0.0000 0.0000 16058.6155 -52478.2616 334.0594 -13.7486 -6.9982 240990.2116 ENERGY: 217 367.0691 1203.2232 897.7711 65.3894 -77138.3074 6028.5307 0.0000 0.0000 16098.0245 -52478.2995 334.8792 -102.7619 -97.3233 240990.2116 ENERGY: 218 357.3549 1189.9258 896.0398 63.7743 -77170.5179 6025.9360 0.0000 0.0000 16157.1737 -52480.3134 336.1096 -184.4078 -179.2315 240990.2116 ENERGY: 219 354.1568 1166.8925 895.1781 64.1854 -77197.3954 6026.1592 0.0000 0.0000 16208.1816 -52482.6418 337.1707 -251.1339 -244.0571 240990.2116 TIMING: 220 CPU: 602.43, 2.6522/step Wall: 602.43, 2.6522/step, 0.206282 hours remaining, 39520 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 364.3954 1151.4297 895.5501 66.6407 -77209.6615 6029.5998 0.0000 0.0000 16219.0513 -52482.9945 337.3968 -295.6557 -284.8338 240990.2116 ENERGY: 221 379.5948 1153.9482 897.0369 70.2289 -77203.4161 6036.6490 0.0000 0.0000 16184.9448 -52481.0135 336.6873 -308.7770 -294.0607 240990.2116 ENERGY: 222 385.5478 1166.9596 899.0066 73.4811 -77182.3975 6046.0925 0.0000 0.0000 16132.5255 -52478.7843 335.5969 -286.4281 -270.0487 240990.2116 ENERGY: 223 380.9798 1173.7592 900.7115 75.2186 -77156.9773 6055.5826 0.0000 0.0000 16092.5860 -52478.1395 334.7660 -238.4524 -223.4730 240990.2116 ENERGY: 224 378.9532 1167.4375 901.6558 75.2264 -77140.5076 6063.0265 0.0000 0.0000 16075.6782 -52478.5299 334.4143 -186.1809 -174.6739 240990.2116 ENERGY: 225 388.2178 1155.8897 901.7243 74.1266 -77143.8593 6067.3853 0.0000 0.0000 16078.0491 -52478.4665 334.4636 -149.6435 -141.2065 240990.2116 ENERGY: 226 400.9003 1148.0955 901.2493 72.7012 -77170.4039 6069.5225 0.0000 0.0000 16099.7721 -52478.1631 334.9155 -133.8964 -127.8541 240990.2116 ENERGY: 227 404.3108 1143.6538 900.9610 71.4475 -77214.0731 6071.3817 0.0000 0.0000 16143.3874 -52478.9309 335.8228 -134.6003 -129.7761 240990.2116 ENERGY: 228 399.7176 1138.2487 901.5625 70.6166 -77262.6599 6073.8067 0.0000 0.0000 16197.9462 -52480.7616 336.9578 -148.9101 -143.9991 240990.2116 ENERGY: 229 400.4997 1132.2492 903.1850 70.3380 -77303.9530 6076.4741 0.0000 0.0000 16239.3131 -52481.8939 337.8183 -177.4979 -170.6646 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 411.6467 1128.8470 905.3577 70.6024 -77330.8003 6080.0581 0.0000 0.0000 16253.2423 -52481.0463 338.1081 -212.9805 -203.3269 240990.2116 ENERGY: 231 420.1825 1127.0981 907.4911 71.2411 -77343.0351 6086.3598 0.0000 0.0000 16251.2059 -52479.4567 338.0657 -238.9390 -226.9664 240990.2116 ENERGY: 232 411.8108 1123.6921 909.3807 72.0692 -77346.3613 6096.4299 0.0000 0.0000 16253.5137 -52479.4650 338.1137 -242.9602 -229.8905 240990.2116 ENERGY: 233 391.6495 1121.0587 911.3495 73.0063 -77349.0789 6110.4635 0.0000 0.0000 16260.7039 -52480.8476 338.2633 -226.1305 -213.2178 240990.2116 ENERGY: 234 379.5500 1125.7014 913.8361 73.8382 -77358.2934 6128.2564 0.0000 0.0000 16255.8128 -52481.2985 338.1616 -199.0882 -187.1536 240990.2116 ENERGY: 235 385.2700 1138.2075 916.7666 73.9763 -77377.2129 6149.5453 0.0000 0.0000 16233.5021 -52479.9450 337.6974 -168.3573 -158.2025 240990.2116 ENERGY: 236 396.9223 1151.0192 919.4489 72.8384 -77404.3762 6173.7785 0.0000 0.0000 16211.8754 -52478.4936 337.2475 -131.2701 -123.0245 240990.2116 ENERGY: 237 397.7069 1156.5457 921.0549 70.4802 -77434.9873 6199.9885 0.0000 0.0000 16210.4275 -52478.7836 337.2174 -83.1507 -75.7638 240990.2116 ENERGY: 238 387.5032 1152.7580 921.1043 67.6407 -77462.8756 6227.3330 0.0000 0.0000 16226.2432 -52480.2933 337.5464 -24.3435 -16.6210 240990.2116 ENERGY: 239 380.8453 1141.6766 919.6317 65.2364 -77482.3854 6254.7921 0.0000 0.0000 16238.7768 -52481.4265 337.8072 39.0439 48.1140 240990.2116 TIMING: 240 CPU: 655.634, 2.66023/step Wall: 655.634, 2.66023/step, 0.192128 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 386.1120 1129.3804 917.1606 63.9324 -77489.6973 6280.6161 0.0000 0.0000 16230.9532 -52481.5426 337.6444 101.3159 112.9287 240990.2116 ENERGY: 241 395.5099 1125.3813 914.6451 63.9926 -77484.1603 6303.1686 0.0000 0.0000 16200.5951 -52480.8679 337.0129 162.6873 177.1545 240990.2116 ENERGY: 242 398.1024 1133.6871 913.1328 65.2546 -77469.4868 6321.3352 0.0000 0.0000 16158.1573 -52479.8174 336.1301 224.1759 239.8605 240990.2116 ENERGY: 243 394.8712 1147.3583 913.0178 67.1782 -77454.1768 6334.3131 0.0000 0.0000 16118.4152 -52479.0229 335.3033 279.2339 293.6412 240990.2116 ENERGY: 244 394.1425 1158.4252 913.7185 69.0108 -77449.2507 6342.8281 0.0000 0.0000 16092.4183 -52478.7071 334.7625 318.5681 330.4251 240990.2116 ENERGY: 245 396.6701 1168.3895 914.2714 70.1204 -77463.9684 6350.2966 0.0000 0.0000 16085.7810 -52478.4394 334.6245 341.8692 351.2086 240990.2116 ENERGY: 246 394.5065 1181.4148 914.0503 70.3420 -77501.6603 6360.2867 0.0000 0.0000 16102.7493 -52478.3108 334.9775 355.8944 362.9211 240990.2116 ENERGY: 247 385.1860 1192.3170 912.8943 70.0084 -77557.6805 6373.5213 0.0000 0.0000 16144.7881 -52478.9655 335.8520 364.4338 368.7993 240990.2116 ENERGY: 248 378.3211 1190.9232 910.8832 69.5847 -77620.8527 6387.9342 0.0000 0.0000 16202.8284 -52480.3778 337.0593 363.7461 365.7973 240990.2116 ENERGY: 249 382.7645 1175.0664 908.4534 69.2494 -77676.4288 6401.0590 0.0000 0.0000 16258.2287 -52481.6075 338.2118 351.0291 353.6186 240990.2116 Info: Benchmark time: 2 CPUs 2.65755 s/step 15.3793 days/ns 39744 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 392.4058 1153.2659 906.6065 68.8115 -77710.0317 6412.6088 0.0000 0.0000 16294.0402 -52482.2929 338.9568 335.8307 342.3679 240990.2116 ENERGY: 251 392.8432 1137.8399 906.4036 67.9805 -77712.1785 6423.9621 0.0000 0.0000 16300.3674 -52482.7819 339.0884 332.8667 345.8046 240990.2116 ENERGY: 252 381.7584 1137.2120 908.1274 66.7351 -77682.6939 6435.2595 0.0000 0.0000 16270.7881 -52482.8133 338.4731 346.4616 365.0319 240990.2116 ENERGY: 253 373.9108 1149.0604 910.9784 65.4560 -77631.7538 6444.0807 0.0000 0.0000 16207.0018 -52481.2657 337.1462 364.0027 384.1917 240990.2116 ENERGY: 254 381.3239 1159.0179 913.4919 64.6362 -77576.3675 6447.3828 0.0000 0.0000 16132.1859 -52478.3288 335.5898 367.5338 384.5845 240990.2116 ENERGY: 255 395.2167 1152.9575 914.3782 64.4808 -77533.8202 6444.1849 0.0000 0.0000 16086.1282 -52476.4740 334.6317 348.5392 360.4416 240990.2116 ENERGY: 256 396.1375 1134.0121 913.2440 64.8187 -77514.9900 6435.9501 0.0000 0.0000 16093.2005 -52477.6272 334.7788 311.8624 319.8060 240990.2116 ENERGY: 257 380.2900 1122.0067 910.6485 65.2909 -77521.3821 6425.4194 0.0000 0.0000 16137.1501 -52480.5765 335.6931 265.7117 272.6098 240990.2116 ENERGY: 258 366.4612 1131.4644 907.6978 65.5282 -77545.9298 6414.7322 0.0000 0.0000 16177.9912 -52482.0547 336.5427 216.6822 223.8438 240990.2116 ENERGY: 259 373.3061 1153.9600 905.5744 65.2806 -77577.0251 6403.5630 0.0000 0.0000 16194.5226 -52480.8184 336.8866 170.0267 177.1301 240990.2116 TIMING: 260 CPU: 708.866, 2.66157/step Wall: 708.866, 2.66157/step, 0.177438 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 396.4445 1166.8491 905.0199 64.5080 -77602.9577 6389.2971 0.0000 0.0000 16201.9472 -52478.8919 337.0410 134.6493 141.3185 240990.2116 ENERGY: 261 414.5907 1157.2681 905.9314 63.4164 -77615.5129 6369.8352 0.0000 0.0000 16225.5477 -52478.9233 337.5320 121.2957 128.6519 240990.2116 ENERGY: 262 415.2934 1134.4667 907.4606 62.5181 -77612.1852 6346.5465 0.0000 0.0000 16264.8766 -52481.0232 338.3501 135.4835 145.2067 240990.2116 ENERGY: 263 406.5903 1120.2188 908.6879 62.4620 -77595.9243 6323.0624 0.0000 0.0000 16292.1884 -52482.7145 338.9183 170.8922 183.6336 240990.2116 ENERGY: 264 402.1926 1129.0100 909.1189 63.5071 -77573.1061 6302.2219 0.0000 0.0000 16285.1284 -52481.9273 338.7714 212.9047 227.3273 240990.2116 ENERGY: 265 403.0026 1155.2942 908.6529 65.2815 -77550.8369 6284.9839 0.0000 0.0000 16254.1023 -52479.5193 338.1260 248.4640 261.7934 240990.2116 ENERGY: 266 399.3719 1179.5757 907.5372 67.1720 -77534.5725 6271.1582 0.0000 0.0000 16231.6074 -52478.1501 337.6580 270.0441 280.5941 240990.2116 ENERGY: 267 387.6856 1188.0521 906.2464 68.7378 -77526.9491 6260.6822 0.0000 0.0000 16236.5517 -52478.9933 337.7609 274.3914 282.6153 240990.2116 ENERGY: 268 375.8726 1183.2499 905.0462 69.7292 -77527.0179 6254.1118 0.0000 0.0000 16258.4972 -52480.5109 338.2174 262.4271 270.2113 240990.2116 ENERGY: 269 370.9408 1175.4201 903.6965 69.9789 -77530.4835 6252.2556 0.0000 0.0000 16277.2466 -52480.9449 338.6074 242.4245 250.9776 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 369.0636 1170.0358 901.7080 69.3809 -77531.1699 6255.0753 0.0000 0.0000 16285.1529 -52480.7534 338.7719 226.5457 236.0466 240990.2116 ENERGY: 271 363.9520 1166.8530 898.8969 67.9979 -77523.1779 6260.7293 0.0000 0.0000 16283.7647 -52480.9840 338.7430 221.9138 232.8130 240990.2116 ENERGY: 272 359.6764 1164.1798 895.6763 66.2506 -77504.0771 6265.9235 0.0000 0.0000 16271.1246 -52481.2459 338.4801 226.1656 237.9227 240990.2116 ENERGY: 273 366.2822 1159.0069 892.9014 64.9428 -77476.7077 6267.7261 0.0000 0.0000 16245.2193 -52480.6290 337.9412 229.3829 240.9970 240990.2116 ENERGY: 274 383.4238 1148.8268 891.5706 64.9549 -77448.1632 6265.6087 0.0000 0.0000 16214.2363 -52479.5420 337.2967 224.0229 234.7623 240990.2116 ENERGY: 275 396.7179 1137.1903 892.3845 66.7185 -77426.1851 6261.3699 0.0000 0.0000 16192.7679 -52479.0361 336.8501 210.5551 220.6562 240990.2116 ENERGY: 276 394.1842 1131.8305 895.2685 69.8542 -77415.8233 6257.5484 0.0000 0.0000 16187.5944 -52479.5432 336.7424 193.6333 203.5780 240990.2116 ENERGY: 277 381.4462 1135.2274 899.4187 73.3720 -77417.3037 6256.3481 0.0000 0.0000 16190.9542 -52480.5370 336.8123 176.3457 185.8141 240990.2116 ENERGY: 278 374.6553 1142.6310 903.8506 76.2331 -77425.9056 6259.1928 0.0000 0.0000 16188.3393 -52481.0035 336.7579 159.8218 169.0055 240990.2116 ENERGY: 279 380.0385 1147.8187 907.9374 77.7121 -77433.6753 6266.1019 0.0000 0.0000 16173.6569 -52480.4099 336.4525 150.5538 160.0640 240990.2116 TIMING: 280 CPU: 762.152, 2.66431/step Wall: 762.152, 2.66431/step, 0.162819 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 387.9014 1145.7870 911.5378 77.4883 -77433.1872 6275.7909 0.0000 0.0000 16155.0378 -52479.6439 336.0652 160.1230 170.4884 240990.2116 ENERGY: 281 388.3917 1135.0235 914.6261 75.6579 -77421.8269 6286.2484 0.0000 0.0000 16142.0598 -52479.8194 335.7952 194.9209 206.0866 240990.2116 ENERGY: 282 385.0027 1121.7539 916.9235 72.6266 -77403.7130 6295.1498 0.0000 0.0000 16131.7606 -52480.4960 335.5810 247.4869 258.6392 240990.2116 ENERGY: 283 386.8550 1116.7941 918.0520 68.9381 -77387.1269 6300.6942 0.0000 0.0000 16115.5845 -52480.2090 335.2445 300.9618 311.2011 240990.2116 ENERGY: 284 392.9915 1124.0807 917.9809 65.1959 -77379.8221 6302.7962 0.0000 0.0000 16097.9664 -52478.8104 334.8780 342.0228 350.6738 240990.2116 ENERGY: 285 392.5097 1136.4414 917.1557 62.0420 -77385.4959 6302.5886 0.0000 0.0000 16096.5937 -52478.1647 334.8494 365.2549 372.3064 240990.2116 ENERGY: 286 380.6731 1146.6561 916.0505 60.0688 -77402.7159 6301.1714 0.0000 0.0000 16118.5816 -52479.5142 335.3068 367.6817 374.3880 240990.2116 ENERGY: 287 368.0461 1156.6950 914.8279 59.6008 -77425.3780 6298.7869 0.0000 0.0000 16146.1481 -52481.2731 335.8803 346.9345 354.4854 240990.2116 ENERGY: 288 368.6611 1170.4943 913.4782 60.4872 -77444.8900 6294.6276 0.0000 0.0000 16155.7650 -52481.3765 336.0803 303.6576 312.7121 240990.2116 ENERGY: 289 382.3149 1183.7400 912.0158 62.1551 -77452.9498 6287.4627 0.0000 0.0000 16145.1412 -52480.1202 335.8593 247.9512 258.0385 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 395.0366 1188.8390 910.5050 63.8828 -77445.2808 6277.2523 0.0000 0.0000 16130.3173 -52479.4478 335.5509 195.9565 206.9515 240990.2116 ENERGY: 291 396.9214 1186.0799 909.0472 65.1387 -77424.2351 6265.7805 0.0000 0.0000 16121.3560 -52479.9115 335.3645 161.0761 173.3442 240990.2116 ENERGY: 292 393.1213 1182.1645 907.7841 65.8499 -77398.1496 6254.7097 0.0000 0.0000 16114.3444 -52480.1757 335.2187 145.3106 158.3141 240990.2116 ENERGY: 293 394.7234 1179.9751 906.7890 66.3633 -77378.1503 6244.0384 0.0000 0.0000 16106.7704 -52479.4908 335.0611 138.6507 150.6668 240990.2116 ENERGY: 294 404.1723 1177.0343 905.8759 67.0999 -77373.6621 6233.0602 0.0000 0.0000 16107.6655 -52478.7538 335.0797 127.8264 137.4821 240990.2116 ENERGY: 295 414.6781 1173.0441 904.6201 68.2698 -77388.3478 6221.7498 0.0000 0.0000 16126.9924 -52478.9935 335.4818 103.5049 110.9678 240990.2116 ENERGY: 296 420.6663 1171.2130 902.8551 69.8429 -77417.7978 6210.6540 0.0000 0.0000 16162.5913 -52479.9751 336.2223 62.6849 69.0663 240990.2116 ENERGY: 297 422.3653 1173.5526 901.1144 71.6328 -77451.3857 6200.5015 0.0000 0.0000 16201.1812 -52481.0380 337.0251 8.1413 14.9612 240990.2116 ENERGY: 298 420.3106 1181.0215 900.3018 73.3728 -77476.7634 6192.6572 0.0000 0.0000 16227.3580 -52481.7414 337.5696 -49.7053 -40.9730 240990.2116 ENERGY: 299 412.0235 1194.7339 900.8724 74.7613 -77484.4510 6188.9315 0.0000 0.0000 16231.3055 -52481.8229 337.6517 -94.5202 -83.1667 240990.2116 TIMING: 300 CPU: 815.534, 2.66911/step Wall: 815.534, 2.66911/step, 0.148284 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 397.8961 1211.5308 902.3475 75.4531 -77471.2749 6190.5863 0.0000 0.0000 16212.0740 -52481.3871 337.2517 -112.5260 -98.7457 240990.2116 ENERGY: 301 385.9531 1222.5870 903.6749 75.1204 -77441.2313 6197.9275 0.0000 0.0000 16175.1616 -52480.8068 336.4838 -98.6847 -83.9990 240990.2116 ENERGY: 302 384.8908 1221.1115 904.1417 73.6943 -77403.0463 6210.2159 0.0000 0.0000 16129.0178 -52479.9743 335.5239 -57.7560 -43.6856 240990.2116 ENERGY: 303 392.8280 1207.9971 903.9114 71.5654 -77366.7358 6225.1090 0.0000 0.0000 16086.4718 -52478.8532 334.6388 0.3929 12.7033 240990.2116 ENERGY: 304 397.9183 1189.7917 903.7558 69.4461 -77341.4400 6239.3288 0.0000 0.0000 16062.7870 -52478.4122 334.1461 63.2386 73.4432 240990.2116 ENERGY: 305 392.4091 1175.5457 904.2947 67.9758 -77333.7443 6250.7179 0.0000 0.0000 16063.6656 -52479.1355 334.1644 117.3089 125.9398 240990.2116 ENERGY: 306 382.4605 1172.5830 905.4244 67.4139 -77346.2006 6258.4698 0.0000 0.0000 16079.8942 -52479.9548 334.5020 149.3606 157.2320 240990.2116 ENERGY: 307 379.8022 1179.2957 906.5312 67.5748 -77376.0175 6261.8572 0.0000 0.0000 16101.2047 -52479.7516 334.9453 151.4127 158.7810 240990.2116 ENERGY: 308 385.8389 1183.9312 907.0691 67.9144 -77414.8555 6260.8989 0.0000 0.0000 16129.9767 -52479.2262 335.5439 127.4997 134.4064 240990.2116 ENERGY: 309 390.2355 1176.0806 906.8453 67.7615 -77450.9324 6257.3773 0.0000 0.0000 16172.9134 -52479.7189 336.4370 93.2970 100.5473 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 385.9699 1158.5827 905.9940 66.7631 -77474.3204 6253.0031 0.0000 0.0000 16222.5980 -52481.4094 337.4706 64.0268 72.8271 240990.2116 ENERGY: 311 379.3249 1144.5085 904.8149 65.2884 -77480.9113 6248.5368 0.0000 0.0000 16255.6135 -52482.8243 338.1574 46.5551 57.0342 240990.2116 ENERGY: 312 380.9998 1143.7419 903.7894 64.2749 -77472.7100 6245.1311 0.0000 0.0000 16252.2647 -52482.5081 338.0877 40.5182 52.5630 240990.2116 ENERGY: 313 391.6815 1153.2548 903.4228 64.4817 -77455.1927 6244.3892 0.0000 0.0000 16217.4097 -52480.5529 337.3627 47.0856 59.5559 240990.2116 ENERGY: 314 402.2264 1159.2394 903.8186 65.9009 -77435.3361 6246.9662 0.0000 0.0000 16178.4684 -52478.7161 336.5526 66.4766 78.2063 240990.2116 ENERGY: 315 406.5335 1149.5264 904.5285 67.9929 -77420.2043 6252.1679 0.0000 0.0000 16160.8591 -52478.5960 336.1863 92.9795 103.3766 240990.2116 ENERGY: 316 407.8144 1126.9747 904.8143 70.4035 -77415.1766 6258.6254 0.0000 0.0000 16166.6358 -52479.9084 336.3065 114.7374 124.2501 240990.2116 ENERGY: 317 410.4916 1109.6512 904.1683 73.2879 -77422.5559 6265.5985 0.0000 0.0000 16178.4822 -52480.8761 336.5529 122.1255 131.9528 240990.2116 ENERGY: 318 411.4384 1112.6760 902.6618 76.9763 -77440.9500 6273.6379 0.0000 0.0000 16183.0201 -52480.5395 336.6473 116.4271 126.9613 240990.2116 ENERGY: 319 404.7889 1131.8102 900.6637 81.4204 -77465.8192 6283.6513 0.0000 0.0000 16183.6067 -52479.8781 336.6595 106.4167 116.6378 240990.2116 TIMING: 320 CPU: 868.902, 2.6684/step Wall: 868.902, 2.6684/step, 0.13342 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 393.8567 1149.7695 898.6048 85.8707 -77491.3961 6295.2285 0.0000 0.0000 16187.9085 -52480.1574 336.7490 97.1551 105.8044 240990.2116 ENERGY: 321 391.2861 1155.3480 897.1833 89.0341 -77512.2496 6306.0783 0.0000 0.0000 16192.3689 -52480.9508 336.8418 86.5687 93.6347 240990.2116 ENERGY: 322 403.8114 1151.2236 897.2381 89.7295 -77524.4163 6314.2424 0.0000 0.0000 16187.1498 -52481.0215 336.7332 73.8170 80.4998 240990.2116 ENERGY: 323 421.5172 1145.8753 899.1327 87.5134 -77525.9931 6319.9617 0.0000 0.0000 16171.6342 -52480.3587 336.4104 65.4082 73.3031 240990.2116 ENERGY: 324 428.1717 1144.6692 902.2467 82.7100 -77517.4750 6324.7121 0.0000 0.0000 16154.9644 -52480.0010 336.0637 69.5742 79.3597 240990.2116 ENERGY: 325 419.9573 1148.2527 905.1273 76.1531 -77501.5684 6328.6782 0.0000 0.0000 16143.2770 -52480.1229 335.8205 84.3050 95.4921 240990.2116 ENERGY: 326 407.3469 1153.1513 906.3568 69.1420 -77482.5097 6330.1481 0.0000 0.0000 16136.3376 -52480.0271 335.6762 96.1006 107.8803 240990.2116 ENERGY: 327 399.5114 1152.9066 905.5798 63.2709 -77464.6612 6327.9291 0.0000 0.0000 16135.8056 -52479.6577 335.6651 93.2084 104.8643 240990.2116 ENERGY: 328 394.9874 1143.6894 903.6784 59.7857 -77450.9254 6323.0522 0.0000 0.0000 16145.8278 -52479.9044 335.8736 74.2339 85.6972 240990.2116 ENERGY: 329 390.1747 1130.3285 901.7781 59.0037 -77441.8011 6317.4704 0.0000 0.0000 16161.9814 -52481.0642 336.2096 43.9221 55.3834 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 389.6608 1123.2445 900.3022 60.3558 -77435.8339 6312.1937 0.0000 0.0000 16168.0084 -52482.0685 336.3350 5.6576 17.1580 240990.2116 ENERGY: 331 400.7960 1128.2813 899.0148 62.8222 -77430.7052 6307.5437 0.0000 0.0000 16150.6387 -52481.6086 335.9737 -36.6309 -25.8225 240990.2116 ENERGY: 332 419.7545 1141.8412 897.4312 65.2643 -77423.8582 6303.0132 0.0000 0.0000 16116.6482 -52479.9055 335.2666 -75.6398 -66.2375 240990.2116 ENERGY: 333 431.0920 1155.4003 895.0226 66.6001 -77413.1814 6297.0794 0.0000 0.0000 16089.2440 -52478.7429 334.6965 -102.1359 -93.8008 240990.2116 ENERGY: 334 425.4681 1162.3295 891.3854 66.1386 -77398.0772 6289.0586 0.0000 0.0000 16084.4150 -52479.2821 334.5961 -108.5586 -100.6510 240990.2116 ENERGY: 335 412.6365 1161.8866 886.5004 64.0987 -77380.5300 6280.1371 0.0000 0.0000 16094.5991 -52480.6716 334.8079 -95.6602 -87.1743 240990.2116 ENERGY: 336 410.0074 1158.5989 880.8005 61.7317 -77364.0745 6271.2371 0.0000 0.0000 16100.6688 -52481.0302 334.9342 -70.8861 -61.1446 240990.2116 ENERGY: 337 420.8224 1156.8707 875.0669 60.6611 -77351.9323 6261.4421 0.0000 0.0000 16097.0456 -52480.0235 334.8588 -41.4882 -30.4077 240990.2116 ENERGY: 338 431.4069 1156.7166 870.3029 61.9122 -77345.6967 6249.2136 0.0000 0.0000 16097.0201 -52479.1245 334.8583 -9.7771 1.7754 240990.2116 ENERGY: 339 430.3158 1156.4901 867.2954 65.3885 -77345.4434 6233.7895 0.0000 0.0000 16112.4595 -52479.7047 335.1794 20.8951 32.1862 240990.2116 TIMING: 340 CPU: 922.403, 2.67506/step Wall: 922.403, 2.67506/step, 0.118892 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 422.2976 1158.8765 866.1412 70.0942 -77349.4086 6214.7073 0.0000 0.0000 16136.2254 -52481.0665 335.6738 42.2573 52.9155 240990.2116 ENERGY: 341 419.1823 1169.6786 866.1540 74.6843 -77353.7346 6191.5431 0.0000 0.0000 16151.0488 -52481.4434 335.9822 45.2605 55.6174 240990.2116 ENERGY: 342 422.5316 1188.1053 866.2075 77.7378 -77353.1274 6165.1981 0.0000 0.0000 16153.1018 -52480.2455 336.0249 30.4421 40.8449 240990.2116 ENERGY: 343 422.5520 1202.3225 865.3930 78.0419 -77343.2183 6137.1738 0.0000 0.0000 16158.6707 -52479.0647 336.1408 5.9903 15.9060 240990.2116 ENERGY: 344 413.7620 1200.6529 863.5220 75.4670 -77323.2093 6107.9199 0.0000 0.0000 16182.1468 -52479.7387 336.6291 -25.4123 -16.5662 240990.2116 ENERGY: 345 404.6635 1186.0852 861.2137 71.5078 -77296.8717 6078.6367 0.0000 0.0000 16213.2508 -52481.5139 337.2762 -69.3238 -61.1203 240990.2116 ENERGY: 346 407.1768 1174.3082 859.4902 68.3336 -77270.9398 6052.0016 0.0000 0.0000 16227.5919 -52482.0376 337.5745 -130.3861 -121.7937 240990.2116 ENERGY: 347 420.3477 1178.0345 859.0653 67.2400 -77251.7668 6029.4123 0.0000 0.0000 16216.8526 -52480.8144 337.3511 -205.8921 -196.0151 240990.2116 ENERGY: 348 431.1731 1195.8188 859.9954 68.0268 -77242.7808 6011.2686 0.0000 0.0000 16197.1653 -52479.3328 336.9415 -283.9633 -272.9008 240990.2116 ENERGY: 349 431.0718 1213.7404 861.8829 69.5168 -77244.1944 5998.6344 0.0000 0.0000 16190.5398 -52478.8082 336.8037 -349.0866 -338.6394 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 425.1283 1217.6534 864.1640 70.4468 -77253.6784 5991.5099 0.0000 0.0000 16205.2552 -52479.5208 337.1098 -395.0139 -386.1970 240990.2116 ENERGY: 351 422.5015 1206.4856 866.2984 70.0042 -77265.9245 5988.0783 0.0000 0.0000 16231.8863 -52480.6701 337.6638 -422.5363 -414.7092 240990.2116 ENERGY: 352 422.9481 1192.4887 867.7641 68.0231 -77273.5144 5986.9237 0.0000 0.0000 16254.0124 -52481.3544 338.1241 -430.8842 -421.7798 240990.2116 ENERGY: 353 418.8240 1187.0559 868.0788 65.1508 -77269.7809 5988.3752 0.0000 0.0000 16260.9090 -52481.3873 338.2676 -414.7032 -403.1257 240990.2116 ENERGY: 354 408.7762 1188.5797 867.2947 62.6999 -77252.0563 5992.8265 0.0000 0.0000 16250.7035 -52481.1759 338.0553 -374.2468 -360.9115 240990.2116 ENERGY: 355 402.0733 1186.3924 866.3168 61.8463 -77222.9677 5999.5286 0.0000 0.0000 16226.0715 -52480.7388 337.5429 -319.3104 -306.1423 240990.2116 ENERGY: 356 406.2617 1173.8223 866.2582 62.8105 -77189.1927 6006.7402 0.0000 0.0000 16193.4482 -52479.8516 336.8642 -263.4209 -251.7227 240990.2116 ENERGY: 357 415.9247 1154.8190 867.5326 64.8471 -77159.0521 6011.9556 0.0000 0.0000 16165.0167 -52478.9566 336.2728 -215.5935 -205.4898 240990.2116 ENERGY: 358 419.4795 1139.3129 869.6007 66.8843 -77140.2821 6012.9312 0.0000 0.0000 16153.4053 -52478.6682 336.0312 -178.4804 -169.5396 240990.2116 ENERGY: 359 414.5721 1132.7147 871.4868 68.0900 -77138.1464 6009.4697 0.0000 0.0000 16162.7271 -52479.0861 336.2251 -152.5638 -144.2706 240990.2116 TIMING: 360 CPU: 975.971, 2.67836/step Wall: 975.971, 2.67836/step, 0.104159 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 410.0883 1131.0068 872.6205 68.0890 -77152.8645 6003.6595 0.0000 0.0000 16187.7642 -52479.6363 336.7460 -137.5009 -129.8215 240990.2116 ENERGY: 361 412.4245 1127.1407 873.2313 67.0536 -77178.8463 5998.1470 0.0000 0.0000 16220.7926 -52480.0565 337.4330 -132.4229 -124.8549 240990.2116 ENERGY: 362 415.8618 1120.1732 873.9783 65.6086 -77206.6755 5994.8412 0.0000 0.0000 16255.6378 -52480.5748 338.1579 -133.3728 -124.6952 240990.2116 ENERGY: 363 410.6151 1115.3312 875.3827 64.4483 -77227.6888 5995.4680 0.0000 0.0000 16285.1339 -52481.3096 338.7715 -134.3818 -123.7684 240990.2116 ENERGY: 364 397.2057 1115.2284 877.5821 64.0054 -77237.5122 6001.7647 0.0000 0.0000 16299.9655 -52481.7603 339.0800 -132.2450 -120.1206 240990.2116 ENERGY: 365 387.0970 1115.7607 880.5059 64.3618 -77237.1050 6013.9871 0.0000 0.0000 16293.7967 -52481.5958 338.9517 -129.7063 -117.1473 240990.2116 ENERGY: 366 388.6387 1113.6793 884.1403 65.2784 -77231.4585 6030.4938 0.0000 0.0000 16268.3559 -52480.8720 338.4225 -130.0051 -118.0239 240990.2116 ENERGY: 367 397.1103 1113.4865 888.3352 66.3325 -77227.7294 6048.7158 0.0000 0.0000 16233.9393 -52479.8098 337.7065 -132.3658 -120.9606 240990.2116 ENERGY: 368 401.4203 1121.2808 892.3972 67.1941 -77233.3540 6066.1516 0.0000 0.0000 16206.0054 -52478.9047 337.1254 -131.9609 -121.7486 240990.2116 ENERGY: 369 397.9773 1134.8683 895.1506 67.7892 -77253.7865 6081.9412 0.0000 0.0000 16197.2383 -52478.8217 336.9431 -125.3644 -117.3682 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 393.9291 1146.3766 895.5799 68.1498 -77290.1206 6097.6024 0.0000 0.0000 16208.9719 -52479.5109 337.1871 -111.1825 -105.7584 240990.2116 ENERGY: 371 396.4751 1151.4920 893.5322 68.2611 -77337.9529 6115.3210 0.0000 0.0000 16232.7227 -52480.1487 337.6812 -87.8561 -83.7748 240990.2116 ENERGY: 372 402.6161 1151.4049 890.0345 68.2252 -77388.6070 6135.8866 0.0000 0.0000 16259.9272 -52480.5125 338.2471 -51.7259 -46.9666 240990.2116 ENERGY: 373 402.5654 1150.5127 886.8946 68.3877 -77432.2136 6158.3685 0.0000 0.0000 16284.2180 -52481.2667 338.7525 -0.2577 7.2947 240990.2116 ENERGY: 374 392.2821 1153.6460 885.7645 69.0151 -77460.2205 6181.8242 0.0000 0.0000 16295.4688 -52482.2199 338.9865 66.5702 78.1894 240990.2116 ENERGY: 375 379.0951 1162.0614 887.2769 69.8979 -77467.6262 6205.5400 0.0000 0.0000 16281.2234 -52482.5316 338.6902 144.0105 159.3195 240990.2116 ENERGY: 376 373.3412 1171.7450 890.5536 70.4065 -77453.9694 6228.2107 0.0000 0.0000 16238.0739 -52481.6385 337.7925 224.4490 241.5529 240990.2116 ENERGY: 377 376.5202 1177.0571 893.6483 69.9376 -77424.3861 6248.3281 0.0000 0.0000 16178.8811 -52480.0137 336.5612 301.3241 317.8414 240990.2116 ENERGY: 378 380.3738 1176.5368 894.8471 68.3460 -77389.5860 6264.8585 0.0000 0.0000 16125.7573 -52478.8666 335.4561 369.6850 383.8453 240990.2116 ENERGY: 379 377.4699 1174.7248 893.7065 66.0478 -77362.3794 6277.1751 0.0000 0.0000 16094.4057 -52478.8497 334.8039 423.7314 434.4159 240990.2116 TIMING: 380 CPU: 1029.67, 2.68496/step Wall: 1029.67, 2.68496/step, 0.0894985 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 370.1256 1178.1977 891.0653 63.7850 -77352.4884 6285.1617 0.0000 0.0000 16084.4940 -52479.6591 334.5977 454.2354 461.8918 240990.2116 ENERGY: 381 367.1516 1189.6914 888.3766 62.2578 -77362.5634 6289.7694 0.0000 0.0000 16085.1356 -52480.1811 334.6110 455.1776 461.3153 240990.2116 ENERGY: 382 372.9532 1204.5613 886.8992 61.8040 -77388.6335 6292.8058 0.0000 0.0000 16089.8171 -52479.7929 334.7084 430.1906 436.2761 240990.2116 ENERGY: 383 382.3723 1212.5751 886.9422 62.2347 -77423.3500 6295.7634 0.0000 0.0000 16104.2333 -52479.2289 335.0083 391.4161 398.5170 240990.2116 ENERGY: 384 387.2850 1205.8059 887.6522 62.9363 -77458.9724 6299.2063 0.0000 0.0000 16136.3512 -52479.7353 335.6765 352.8643 361.3977 240990.2116 ENERGY: 385 386.6385 1187.1671 887.7499 63.2544 -77488.8585 6303.6675 0.0000 0.0000 16178.9029 -52481.4782 336.5616 322.8197 333.1962 240990.2116 ENERGY: 386 387.3377 1169.6348 886.4439 62.9272 -77507.3782 6310.1485 0.0000 0.0000 16207.9974 -52482.8887 337.1669 303.3777 316.0204 240990.2116 ENERGY: 387 394.8304 1163.7079 883.6842 62.2407 -77510.1170 6318.7930 0.0000 0.0000 16204.2661 -52482.5947 337.0893 294.1736 308.4861 240990.2116 ENERGY: 388 405.4818 1166.4452 880.0444 61.7623 -77495.0766 6328.6154 0.0000 0.0000 16171.6962 -52481.0314 336.4117 295.0251 309.5333 240990.2116 ENERGY: 389 410.4200 1165.6263 876.5856 61.8344 -77464.0652 6337.6983 0.0000 0.0000 16132.0883 -52479.8123 335.5878 304.6563 317.8862 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 405.6190 1155.0482 874.5845 62.2463 -77423.7562 6343.9822 0.0000 0.0000 16102.3180 -52479.9579 334.9685 317.4001 328.8062 240990.2116 ENERGY: 391 395.6831 1143.0617 875.0074 62.4270 -77384.9838 6347.2920 0.0000 0.0000 16080.9300 -52480.5826 334.5236 325.3790 335.6342 240990.2116 ENERGY: 392 388.0295 1143.8766 877.8535 61.9645 -77360.1150 6349.1155 0.0000 0.0000 16058.9052 -52480.3702 334.0654 322.8771 332.4291 240990.2116 ENERGY: 393 385.7761 1161.0455 881.7732 60.9041 -77358.5511 6350.8594 0.0000 0.0000 16039.1981 -52478.9947 333.6554 309.0054 317.6874 240990.2116 ENERGY: 394 386.8772 1181.1107 884.6606 59.6742 -77382.6690 6352.0072 0.0000 0.0000 16040.4085 -52477.9306 333.6806 287.2547 293.7591 240990.2116 ENERGY: 395 388.0556 1187.4795 885.2355 58.8608 -77426.0942 6351.4106 0.0000 0.0000 16076.1325 -52478.9195 334.4238 262.0249 266.5890 240990.2116 ENERGY: 396 387.7302 1179.2669 884.1269 58.9809 -77475.3163 6350.2320 0.0000 0.0000 16133.6886 -52481.2909 335.6211 242.1274 247.2658 240990.2116 ENERGY: 397 385.9890 1171.3628 883.2750 60.2842 -77515.2295 6349.6732 0.0000 0.0000 16181.5927 -52483.0528 336.6176 236.4022 244.9950 240990.2116 ENERGY: 398 384.1112 1176.7277 884.3580 62.5589 -77534.9671 6347.8864 0.0000 0.0000 16196.1903 -52483.1347 336.9213 247.9308 260.2097 240990.2116 ENERGY: 399 384.9672 1193.2684 887.6406 65.0905 -77531.5295 6342.1009 0.0000 0.0000 16176.3496 -52482.1122 336.5085 272.3340 286.1303 240990.2116 TIMING: 400 CPU: 1083.48, 2.69071/step Wall: 1083.48, 2.69071/step, 0.0747419 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 392.1758 1208.7620 892.0543 67.0009 -77509.6767 6331.7992 0.0000 0.0000 16136.9209 -52480.9636 335.6883 301.4143 314.4631 240990.2116 ENERGY: 401 406.5678 1214.8647 896.0726 67.7236 -77479.0696 6318.3231 0.0000 0.0000 16095.3558 -52480.1621 334.8236 326.7616 337.7386 240990.2116 ENERGY: 402 423.1148 1213.3443 898.4690 67.2197 -77450.1934 6304.3170 0.0000 0.0000 16064.0848 -52479.6438 334.1731 341.7356 351.3156 240990.2116 ENERGY: 403 433.3798 1210.0991 898.5503 65.9327 -77430.3618 6292.9467 0.0000 0.0000 16049.9987 -52479.4545 333.8801 344.2096 353.2758 240990.2116 ENERGY: 404 432.9873 1208.2685 896.2435 64.5409 -77421.3591 6285.5034 0.0000 0.0000 16053.9535 -52479.8619 333.9624 331.8481 340.8335 240990.2116 ENERGY: 405 425.8175 1207.2621 892.4473 63.5572 -77419.6096 6280.8187 0.0000 0.0000 16069.1314 -52480.5754 334.2781 300.7492 310.2865 240990.2116 ENERGY: 406 419.0646 1204.1972 888.9644 63.1048 -77418.5770 6276.9334 0.0000 0.0000 16085.2537 -52481.0590 334.6135 251.3548 261.8592 240990.2116 ENERGY: 407 415.2049 1197.5961 887.4274 63.0784 -77412.6447 6273.1205 0.0000 0.0000 16095.0397 -52481.1776 334.8171 190.8048 202.8142 240990.2116 ENERGY: 408 410.9601 1189.6159 888.1415 63.4254 -77399.7629 6269.9304 0.0000 0.0000 16096.7082 -52480.9813 334.8518 130.9275 144.3083 240990.2116 ENERGY: 409 403.7650 1182.6164 890.1139 64.2008 -77381.9332 6267.3741 0.0000 0.0000 16093.1742 -52480.6888 334.7783 80.6132 94.2436 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 396.9124 1176.1918 892.0277 65.3679 -77364.0702 6264.2101 0.0000 0.0000 16088.7557 -52480.6046 334.6864 41.8815 53.9776 240990.2116 ENERGY: 411 396.7303 1170.1402 893.0590 66.5969 -77351.8428 6259.2411 0.0000 0.0000 16085.3717 -52480.7037 334.6160 12.3184 21.9689 240990.2116 ENERGY: 412 405.1463 1167.5778 893.1948 67.3423 -77349.2248 6252.7709 0.0000 0.0000 16082.5205 -52480.6722 334.5566 -8.5668 -0.6284 240990.2116 ENERGY: 413 416.7763 1171.8220 893.2011 67.2440 -77356.7683 6245.9790 0.0000 0.0000 16081.4023 -52480.3437 334.5334 -16.8291 -9.4058 240990.2116 ENERGY: 414 424.3644 1180.9518 894.1099 66.5061 -77371.9319 6239.3557 0.0000 0.0000 16086.4914 -52480.1525 334.6392 -9.3697 -1.7858 240990.2116 ENERGY: 415 426.3770 1188.7939 896.4123 65.8153 -77390.4386 6233.0272 0.0000 0.0000 16099.3019 -52480.7111 334.9057 11.2097 19.4939 240990.2116 ENERGY: 416 427.9645 1192.3526 899.6580 65.8111 -77407.3881 6228.0412 0.0000 0.0000 16112.0014 -52481.5594 335.1699 39.2757 48.6261 240990.2116 ENERGY: 417 434.0919 1194.6762 902.7368 66.5468 -77418.8499 6225.3924 0.0000 0.0000 16113.8240 -52481.5819 335.2078 68.8140 79.6787 240990.2116 ENERGY: 418 442.7279 1198.9559 904.5788 67.3946 -77423.4807 6224.7721 0.0000 0.0000 16104.2381 -52480.8133 335.0084 96.3180 108.5262 240990.2116 ENERGY: 419 446.3614 1205.1989 904.8674 67.4847 -77423.0088 6225.5308 0.0000 0.0000 16093.3639 -52480.2017 334.7822 121.1534 134.2644 240990.2116 TIMING: 420 CPU: 1137.37, 2.69432/step Wall: 1137.37, 2.69432/step, 0.0598738 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 440.2691 1213.5861 904.2585 66.2820 -77421.9448 6227.6604 0.0000 0.0000 16089.6152 -52480.2736 334.7042 142.9432 156.5749 240990.2116 ENERGY: 421 427.6475 1225.5678 904.0459 63.9100 -77425.7089 6231.3012 0.0000 0.0000 16092.6454 -52480.5910 334.7673 158.7214 172.0947 240990.2116 ENERGY: 422 416.1385 1238.9671 905.4761 61.1812 -77437.8582 6236.1202 0.0000 0.0000 16099.5943 -52480.3807 334.9118 163.5571 175.1078 240990.2116 ENERGY: 423 410.8633 1245.7187 908.7634 59.2737 -77458.8795 6240.1486 0.0000 0.0000 16114.3277 -52479.7842 335.2183 151.0416 159.1153 240990.2116 ENERGY: 424 411.5246 1240.0346 912.6541 59.0531 -77486.2788 6239.2711 0.0000 0.0000 16143.5297 -52480.2116 335.8258 114.5095 118.7531 240990.2116 ENERGY: 425 414.6193 1227.3679 915.2475 60.5689 -77514.9090 6234.1418 0.0000 0.0000 16181.7762 -52481.1875 336.6214 58.8703 61.7816 240990.2116 ENERGY: 426 416.4497 1217.5269 915.2209 63.2307 -77537.5907 6228.2746 0.0000 0.0000 16215.1914 -52481.6966 337.3165 -1.6369 2.7275 240990.2116 ENERGY: 427 414.3148 1212.9070 912.4912 66.3509 -77547.2580 6223.7636 0.0000 0.0000 16235.9428 -52481.4877 337.7482 -53.9569 -46.3772 240990.2116 ENERGY: 428 407.6060 1207.5071 908.1354 69.4273 -77540.6616 6220.7080 0.0000 0.0000 16246.3382 -52480.9397 337.9645 -89.3868 -78.5684 240990.2116 ENERGY: 429 399.6907 1194.5284 903.9048 72.0339 -77520.7709 6216.4132 0.0000 0.0000 16253.5080 -52480.6920 338.1136 -107.4369 -94.4631 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 397.3803 1174.3438 901.5810 73.6559 -77496.3210 6207.6771 0.0000 0.0000 16260.7460 -52480.9371 338.2642 -112.7745 -98.9595 240990.2116 ENERGY: 431 405.6032 1156.3245 902.1705 73.8163 -77478.1256 6194.3957 0.0000 0.0000 16264.6684 -52481.1470 338.3458 -109.0676 -94.7182 240990.2116 ENERGY: 432 421.6071 1151.4093 905.1699 72.3897 -77473.3255 6179.3630 0.0000 0.0000 16262.6669 -52480.7195 338.3041 -94.7450 -80.6020 240990.2116 ENERGY: 433 436.3181 1161.3325 908.5648 69.6741 -77481.7718 6164.8881 0.0000 0.0000 16261.0213 -52479.9729 338.2699 -69.2005 -56.8103 240990.2116 ENERGY: 434 442.8180 1176.4377 909.9886 66.3147 -77497.2501 6151.5523 0.0000 0.0000 16270.2220 -52479.9170 338.4613 -38.0209 -28.9680 240990.2116 ENERGY: 435 442.1073 1185.6307 908.1623 63.3609 -77511.3525 6139.9056 0.0000 0.0000 16291.2735 -52480.9122 338.8992 -11.4228 -5.5365 240990.2116 ENERGY: 436 439.0822 1187.7028 903.4729 61.9851 -77516.6710 6131.8092 0.0000 0.0000 16310.4433 -52482.1754 339.2980 3.4150 8.2154 240990.2116 ENERGY: 437 434.7311 1191.2014 897.5758 62.6952 -77508.0338 6129.3290 0.0000 0.0000 16309.8675 -52482.6339 339.2860 6.3615 13.0369 240990.2116 ENERGY: 438 425.7101 1202.7441 892.4997 64.9245 -77483.2163 6132.6598 0.0000 0.0000 16282.6739 -52482.0041 338.7203 2.4855 12.9562 240990.2116 ENERGY: 439 411.7453 1216.6239 889.6190 67.5222 -77443.9821 6139.8441 0.0000 0.0000 16237.7337 -52480.8937 337.7855 -2.5452 11.5149 240990.2116 TIMING: 440 CPU: 1191.26, 2.69468/step Wall: 1191.26, 2.69468/step, 0.0449114 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 399.8906 1219.8163 888.9763 69.5447 -77397.0463 6147.8834 0.0000 0.0000 16190.6739 -52480.2610 336.8065 -5.9741 9.5119 240990.2116 ENERGY: 441 398.2393 1208.0742 889.7209 70.6325 -77352.6499 6154.6650 0.0000 0.0000 16151.0562 -52480.2618 335.9824 -7.4639 8.2239 240990.2116 ENERGY: 442 405.9856 1191.9538 891.0023 70.9102 -77320.8311 6160.6955 0.0000 0.0000 16120.1654 -52480.1183 335.3398 -1.0130 14.2875 240990.2116 ENERGY: 443 412.9091 1185.6596 892.2087 70.6900 -77308.1502 6167.4537 0.0000 0.0000 16099.6574 -52479.5718 334.9131 21.3433 36.4069 240990.2116 ENERGY: 444 409.9357 1193.7833 892.8134 70.2066 -77316.6162 6175.0365 0.0000 0.0000 16095.6953 -52479.1455 334.8307 62.9782 76.4158 240990.2116 ENERGY: 445 398.4574 1208.1619 892.3544 69.5204 -77344.3228 6183.3939 0.0000 0.0000 16113.1831 -52479.2515 335.1945 117.0034 126.9996 240990.2116 ENERGY: 446 388.1420 1214.5856 890.6194 68.6120 -77385.8371 6193.8401 0.0000 0.0000 16150.1352 -52479.9027 335.9632 171.9256 177.0131 240990.2116 ENERGY: 447 386.7555 1204.9220 887.8320 67.5806 -77432.7113 6207.9642 0.0000 0.0000 16196.6010 -52481.0560 336.9298 216.5434 217.9785 240990.2116 ENERGY: 448 393.1034 1185.6749 884.5788 66.7383 -77475.2766 6226.9766 0.0000 0.0000 16235.8975 -52482.3070 337.7473 247.7828 248.7258 240990.2116 ENERGY: 449 399.2501 1172.9656 881.5562 66.3574 -77505.4674 6251.4959 0.0000 0.0000 16251.1523 -52482.6898 338.0646 270.3393 274.8803 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 398.6814 1176.2877 879.3326 66.3486 -77519.6544 6279.6082 0.0000 0.0000 16237.6488 -52481.7472 337.7837 291.4370 301.0568 240990.2116 ENERGY: 451 392.0693 1187.2349 878.1605 66.5088 -77519.2919 6306.5417 0.0000 0.0000 16208.4095 -52480.3673 337.1754 312.9335 326.3137 240990.2116 ENERGY: 452 385.8814 1188.6843 877.9989 67.0437 -77508.8081 6327.5743 0.0000 0.0000 16181.4945 -52480.1311 336.6155 331.8524 346.5140 240990.2116 ENERGY: 453 386.4344 1176.1663 878.7580 68.3817 -77492.2476 6340.8166 0.0000 0.0000 16160.6261 -52481.0644 336.1814 344.4979 359.3698 240990.2116 ENERGY: 454 394.8597 1162.0522 880.5854 70.4277 -77472.2630 6347.7156 0.0000 0.0000 16135.1593 -52481.4630 335.6517 351.7323 366.7407 240990.2116 ENERGY: 455 406.1200 1157.4569 883.8734 72.3754 -77451.5180 6350.8193 0.0000 0.0000 16100.2875 -52480.5855 334.9262 357.2739 371.6949 240990.2116 ENERGY: 456 412.3102 1160.6789 888.8065 73.3425 -77433.8365 6351.9153 0.0000 0.0000 16067.2803 -52479.5028 334.2396 363.0456 375.1012 240990.2116 ENERGY: 457 408.5823 1164.7789 894.7634 73.0321 -77423.6656 6352.4008 0.0000 0.0000 16050.7174 -52479.3907 333.8951 366.5816 375.3057 240990.2116 ENERGY: 458 397.2996 1168.3575 900.3430 71.7912 -77423.9744 6353.1231 0.0000 0.0000 16052.9120 -52480.1481 333.9407 363.7384 369.4298 240990.2116 ENERGY: 459 385.8913 1175.4907 904.1296 70.2328 -77434.6470 6353.8127 0.0000 0.0000 16064.2782 -52480.8117 334.1772 351.8888 356.3110 240990.2116 TIMING: 460 CPU: 1245.09, 2.69146/step Wall: 1245.09, 2.69146/step, 0.0299051 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 380.2797 1187.0102 905.2982 68.9559 -77451.9314 6353.1377 0.0000 0.0000 16076.5464 -52480.7034 334.4324 334.9151 339.7473 240990.2116 ENERGY: 461 381.1264 1195.7055 903.7888 68.4665 -77469.8080 6349.1036 0.0000 0.0000 16091.2759 -52480.3413 334.7388 321.3054 327.4360 240990.2116 ENERGY: 462 386.2710 1192.7009 900.4135 68.9612 -77482.5219 6340.2966 0.0000 0.0000 16113.3054 -52480.5733 335.1970 319.4553 327.4775 240990.2116 ENERGY: 463 394.5748 1177.5934 896.4589 70.0448 -77486.2175 6326.5003 0.0000 0.0000 16139.6683 -52481.3771 335.7455 333.5407 344.0802 240990.2116 ENERGY: 464 405.4155 1160.1940 892.8345 70.9100 -77478.8468 6308.0080 0.0000 0.0000 16159.5489 -52481.9359 336.1590 361.2768 374.4334 240990.2116 ENERGY: 465 415.7299 1150.7315 889.8881 70.9647 -77459.4793 6285.0463 0.0000 0.0000 16165.4188 -52481.7000 336.2811 394.9259 409.6186 240990.2116 ENERGY: 466 421.0040 1149.2468 887.9531 70.1891 -77428.2260 6258.6544 0.0000 0.0000 16159.9204 -52481.2582 336.1668 424.6998 438.7602 240990.2116 ENERGY: 467 420.2498 1148.2661 887.4494 68.9186 -77387.2167 6232.6024 0.0000 0.0000 16148.4439 -52481.2866 335.9280 442.0522 454.2568 240990.2116 ENERGY: 468 417.2822 1144.8153 888.3184 67.5185 -77341.8102 6212.0165 0.0000 0.0000 16130.5012 -52481.3582 335.5548 442.3019 452.6737 240990.2116 ENERGY: 469 415.0777 1143.8797 889.7853 66.2547 -77300.1710 6200.0434 0.0000 0.0000 16104.2919 -52480.8382 335.0095 423.9515 433.5618 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 411.1880 1150.0731 890.8469 65.2102 -77269.9123 6196.5309 0.0000 0.0000 16076.2242 -52479.8391 334.4257 391.0369 400.3468 240990.2116 ENERGY: 471 401.9649 1160.5130 891.0213 64.2025 -77255.2727 6198.9028 0.0000 0.0000 16059.3858 -52479.2825 334.0754 349.4427 358.6821 240990.2116 ENERGY: 472 390.5259 1167.0156 890.6641 62.8886 -77256.3650 6204.0171 0.0000 0.0000 16061.6406 -52479.6132 334.1223 304.4440 313.0240 240990.2116 ENERGY: 473 386.5988 1163.9591 890.6337 61.1376 -77270.6481 6209.8167 0.0000 0.0000 16078.0387 -52480.4635 334.4634 257.7481 265.6976 240990.2116 ENERGY: 474 396.1855 1153.3656 891.7587 59.3513 -77294.5099 6216.4754 0.0000 0.0000 16096.4565 -52480.9170 334.8465 213.2700 221.0557 240990.2116 ENERGY: 475 413.0398 1141.1170 894.4816 58.2753 -77323.9811 6225.4012 0.0000 0.0000 16111.1187 -52480.5476 335.1516 179.2615 187.6926 240990.2116 ENERGY: 476 423.6716 1130.4199 898.6128 58.4901 -77354.8837 6236.7504 0.0000 0.0000 16126.5202 -52480.4187 335.4719 163.8429 172.9040 240990.2116 ENERGY: 477 421.3774 1123.2925 903.3581 60.1674 -77382.7666 6249.0602 0.0000 0.0000 16144.2402 -52481.2707 335.8406 167.6379 177.3767 240990.2116 ENERGY: 478 412.2373 1123.6742 907.8270 63.1595 -77403.8548 6260.8503 0.0000 0.0000 16154.0614 -52482.0451 336.0449 185.2771 195.4138 240990.2116 ENERGY: 479 405.5266 1132.9814 911.4620 67.0913 -77416.4262 6271.1042 0.0000 0.0000 16146.8004 -52481.4602 335.8938 209.6623 219.7322 240990.2116 TIMING: 480 CPU: 1299.13, 2.70165/step Wall: 1299.13, 2.70165/step, 0.0150092 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 401.7787 1144.6485 913.8744 71.3503 -77420.5492 6277.8506 0.0000 0.0000 16131.0322 -52480.0144 335.5658 236.7426 245.5944 240990.2116 ENERGY: 481 394.7737 1148.3706 914.6364 75.1608 -77416.9450 6278.5462 0.0000 0.0000 16125.7837 -52479.6737 335.4566 263.6933 270.8929 240990.2116 ENERGY: 482 383.4931 1142.2616 913.6327 77.8054 -77406.0582 6272.4679 0.0000 0.0000 16135.2671 -52481.1304 335.6539 287.6508 294.3706 240990.2116 ENERGY: 483 375.5161 1138.0158 911.5386 78.8106 -77388.6106 6262.2335 0.0000 0.0000 16139.8361 -52482.6600 335.7490 306.7823 315.5396 240990.2116 ENERGY: 484 376.5320 1149.1170 909.5958 78.0203 -77366.7752 6252.2670 0.0000 0.0000 16119.1806 -52482.0626 335.3193 323.6626 336.3458 240990.2116 ENERGY: 485 381.9413 1172.9468 908.7153 75.6371 -77344.4512 6244.4064 0.0000 0.0000 16081.1166 -52479.6877 334.5274 342.5900 358.0358 240990.2116 ENERGY: 486 383.6623 1190.4247 908.9060 72.2552 -77326.2860 6237.0850 0.0000 0.0000 16055.4999 -52478.4529 333.9945 362.0249 377.4458 240990.2116 ENERGY: 487 382.1794 1187.7952 909.6623 68.7970 -77315.2165 6229.2009 0.0000 0.0000 16057.9961 -52479.5856 334.0465 375.8827 389.2782 240990.2116 ENERGY: 488 385.2521 1171.6876 910.6426 66.0988 -77311.2491 6222.1500 0.0000 0.0000 16074.3707 -52481.0474 334.3871 377.9411 389.5143 240990.2116 ENERGY: 489 394.6599 1157.8413 911.8095 64.3209 -77312.4185 6217.4649 0.0000 0.0000 16085.3776 -52480.9443 334.6161 367.5756 377.7475 240990.2116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 401.2788 1153.6086 913.2273 63.0031 -77316.7389 6214.9924 0.0000 0.0000 16090.3742 -52480.2546 334.7200 348.0097 357.0629 240990.2116 ENERGY: 491 397.0040 1157.6029 915.0707 61.8525 -77322.3983 6213.3968 0.0000 0.0000 16096.8452 -52480.6263 334.8546 322.2807 330.4769 240990.2116 ENERGY: 492 386.5442 1168.7745 917.6960 61.1884 -77327.2389 6210.7824 0.0000 0.0000 16100.7494 -52481.5040 334.9358 288.4619 296.5443 240990.2116 ENERGY: 493 381.6760 1186.3489 921.3042 61.4562 -77329.6211 6204.9589 0.0000 0.0000 16092.6854 -52481.1915 334.7681 242.8222 250.9554 240990.2116 ENERGY: 494 386.0385 1204.2637 925.3573 62.5563 -77330.1457 6194.5735 0.0000 0.0000 16077.4692 -52479.8872 334.4516 185.6326 193.5794 240990.2116 ENERGY: 495 391.7818 1214.4300 928.5362 63.9066 -77330.6740 6180.7412 0.0000 0.0000 16071.9141 -52479.3641 334.3360 124.9162 132.8246 240990.2116 ENERGY: 496 391.6923 1215.6481 929.4857 64.9909 -77331.2521 6166.4750 0.0000 0.0000 16082.5967 -52480.3634 334.5582 70.8567 80.3862 240990.2116 ENERGY: 497 388.9501 1213.7040 927.6125 65.6186 -77328.4421 6154.1882 0.0000 0.0000 16096.8039 -52481.5649 334.8538 31.1001 43.4991 240990.2116 ENERGY: 498 391.6495 1213.0582 923.2677 65.8274 -77318.2169 6144.2619 0.0000 0.0000 16098.5437 -52481.6086 334.8900 8.2640 23.1745 240990.2116 ENERGY: 499 401.2693 1212.5031 917.4537 65.7998 -77300.0399 6135.3094 0.0000 0.0000 16087.1384 -52480.5662 334.6527 2.1584 17.7289 240990.2116 TIMING: 500 CPU: 1353.14, 2.70079/step Wall: 1353.14, 2.70079/step, 0 hours remaining, 39744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 411.2834 1207.3344 911.4149 65.8174 -77277.9570 6126.1451 0.0000 0.0000 16076.2476 -52479.7139 334.4262 10.7973 24.4532 240990.2116 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 ========================================== WallClock: 1354.397217 CPUTime: 1354.397339 Memory: 39744 kB End of program