128 250 MHZ IP27 Processors Info: NAMD 2.5b1 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 2.5b1 Origin2000-MPI 4 aegir jphillip Info: Running on 4 processors. Info: 8576 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: Attempting to read FFTW data from FFTW_NAMD_2.5b1_Origin2000-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.5b1_Origin2000-MPI.txt 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 11872 kB of memory in use. Info: Entering startup phase 1 with 11872 kB of memory in use. Info: Entering startup phase 2 with 15488 kB of memory in use. Info: Entering startup phase 3 with 15488 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 19008 kB of memory in use. Info: PME using 4 (max of 4 and 4) processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 19008 kB of memory in use. Info: Entering startup phase 6 with 19008 kB of memory in use. Info: Entering startup phase 7 with 19008 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 19008 kB of memory in use. Info: Finished startup with 20352 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 14944.6578 -2270.9341 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 -2451.2907 -2422.5285 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 -2704.8920 -2692.3614 ENERGY: 3 373.6604 1162.5920 821.2651 51.0630 -72722.3044 3861.3825 0.0000 0.0000 13999.9111 -52452.4303 291.2332 -2885.4576 -2896.5312 240990.2116 -2885.4576 -2896.5312 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 -2974.2646 -3006.5136 ENERGY: 5 294.8620 1009.2958 878.0053 71.2431 -73321.7480 3723.7745 0.0000 0.0000 14853.2530 -52491.3144 308.9848 -3020.0908 -3049.0826 240990.2116 -3020.0908 -3049.0826 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 -3050.2399 -3053.4437 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 -3049.6108 -3027.1900 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 -2996.0726 -2967.6952 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 -2905.9083 -2889.7015 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 -2826.6118 -2823.8839 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 -2785.5626 -2784.0362 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 -2762.6653 -2753.0221 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 -2722.0114 -2707.9606 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 -2655.7461 -2647.9335 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 -2585.7305 -2587.6657 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 -2526.3973 -2529.3817 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 -2461.5771 -2452.4415 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 -2361.1588 -2336.1483 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 -2217.5349 -2185.3974 TIMING: 20 CPU: 22.7887, 1.07473/step Wall: 22.7887, 1.07473/step, 0.143297 hours remaining, 26944 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 -2050.3535 -2024.5667 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 -1881.4988 -1868.8771 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 -1717.2367 -1713.3667 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 -1555.2595 -1550.8865 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 -1400.1243 -1390.9207 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 -1262.0848 -1252.0060 ENERGY: 26 356.9025 1179.9351 917.3247 66.4621 -75913.5112 5493.4817 0.0000 0.0000 15425.3851 -52474.0198 320.8866 -1145.0672 -1141.0000 240990.2116 -1145.0672 -1141.0000 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 -1045.5414 -1047.8543 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 -960.8291 -961.6723 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 -894.7535 -885.2791 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 305.6192 1067.1700 925.0941 69.4952 -76519.6368 5873.4626 0.0000 0.0000 15792.4196 -52486.3760 328.5218 -848.6581 -828.3050 240990.2116 -848.6581 -828.3050 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 -812.4026 -790.1193 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 -772.5714 -758.2386 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 -729.4314 -724.6204 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 -697.0104 -694.2930 ENERGY: 35 347.5322 1032.5104 908.6658 54.9754 -77006.1000 6220.1115 0.0000 0.0000 15955.8294 -52486.4753 331.9212 -683.2516 -675.1102 240990.2116 -683.2516 -675.1102 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 -677.1728 -664.0119 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 -658.3265 -646.8615 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 -617.7374 -611.9358 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 -562.7331 -558.1929 TIMING: 40 CPU: 44.2421, 1.07267/step Wall: 44.2421, 1.07267/step, 0.137064 hours remaining, 27328 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 -501.7294 -490.4917 ENERGY: 41 398.4544 1030.5749 895.5181 56.8212 -77503.9932 6544.7175 0.0000 0.0000 16093.8335 -52484.0735 334.7920 -433.2797 -412.9881 240990.2116 -433.2797 -412.9881 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 -351.8528 -328.6879 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 -262.8338 -245.1892 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 -183.5766 -174.4027 ENERGY: 45 389.3562 1053.9568 903.4893 56.4786 -77609.8041 6674.4279 0.0000 0.0000 16050.7462 -52481.3491 333.8957 -130.0853 -124.9460 240990.2116 -130.0853 -124.9460 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 -105.7645 -97.9783 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 -103.2875 -91.0153 ENERGY: 48 363.2635 1122.3079 909.0079 60.3501 -77689.6414 6686.4989 0.0000 0.0000 16068.9961 -52479.2170 334.2753 -113.9178 -100.5458 240990.2116 -113.9178 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5888 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 65.304725 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.19999 max=58.8263 avg=49.0222 Info: Refinement at overLoad=1.02 Info: min = 48.4365 processor 2 Info: max = 49.9244 processor 3 Info: total = 196.089 average = 49.0222 Alg7 finish time: 0.156722. Info: Initial time: 4 CPUs 1.0742 s/step 6.21644 days/ns 27872 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 -146.2266 -138.9751 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 -149.9146 -140.9580 ENERGY: 52 346.6843 1048.9884 912.7179 62.2070 -77657.7671 6630.3837 0.0000 0.0000 16173.0558 -52483.7300 336.4400 -134.3702 -119.6393 240990.2116 -134.3702 -119.6393 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 -101.1690 -82.4618 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 -59.4736 -42.4798 ENERGY: 55 382.4143 1113.5007 908.1896 56.6383 -77640.8067 6578.9832 0.0000 0.0000 16124.5870 -52476.4936 335.4317 -18.4551 -7.1701 240990.2116 -18.4551 -7.1701 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 13.7007 20.6230 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 28.8216 35.6503 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 19.2996 28.0737 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 -16.4677 -7.7766 TIMING: 60 CPU: 66.2878, 1.10228/step Wall: 66.2878, 1.10228/step, 0.134723 hours remaining, 28704 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG 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 -69.0801 -63.5544 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 -125.0487 -122.9177 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 -176.3999 -172.8599 ENERGY: 63 355.4019 1053.7793 909.7304 66.3369 -77775.6757 6499.4180 0.0000 0.0000 16405.9770 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 -216.4685 -206.6981 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1477 6503.8340 0.0000 0.0000 16368.5704 -52482.4172 340.5072 -235.3547 -218.7895 240990.2116 -235.3547 -218.7895 ENERGY: 65 377.2748 1125.7082 910.0459 65.5921 -77765.7904 6508.1068 0.0000 0.0000 16300.6174 -52478.4452 339.0936 -221.3800 -202.7414 240990.2116 -221.3800 -202.7414 ENERGY: 66 371.4415 1144.2315 912.9835 63.4300 -77735.5648 6510.2764 0.0000 0.0000 16255.4514 -52477.7506 338.1540 -173.2016 -157.4650 240990.2116 -173.2016 -157.4650 ENERGY: 67 357.6973 1125.3167 916.4880 60.4866 -77694.1827 6510.5764 0.0000 0.0000 16243.1327 -52480.4850 337.8978 -104.9135 -93.0750 240990.2116 -104.9135 -93.0750 ENERGY: 68 354.4061 1099.4204 919.7701 57.5127 -77651.2856 6509.9609 0.0000 0.0000 16227.5860 -52482.6294 337.5744 -36.7735 -26.1544 240990.2116 -36.7735 -26.1544 ENERGY: 69 365.5255 1103.1245 922.4029 55.4316 -77616.8422 6509.1447 0.0000 0.0000 16179.9246 -52481.2884 336.5829 20.9971 33.0932 240990.2116 20.9971 33.0932 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 375.8960 1139.3012 923.9086 55.0828 -77598.6804 6508.3801 0.0000 0.0000 16118.2121 -52477.8995 335.2991 72.2625 84.5544 240990.2116 72.2625 84.5544 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 118.4828 127.4816 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 155.4819 240990.2116 151.2445 155.4819 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9367 6506.4996 0.0000 0.0000 16179.4317 -52480.1289 336.5726 161.2384 163.3644 240990.2116 161.2384 163.3644 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 148.9934 154.2105 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 135.4510 240990.2116 124.3904 135.4510 ENERGY: 76 377.2865 1126.5483 914.0259 63.0607 -77782.8563 6517.8709 0.0000 0.0000 16302.0406 -52482.0234 339.1232 94.8431 110.3230 240990.2116 94.8431 110.3230 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 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3955 6502.8016 0.0000 0.0000 16267.5886 -52480.0180 338.4065 24.1871 36.4396 240990.2116 24.1871 36.4396 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0986 6488.8558 0.0000 0.0000 16250.0518 -52479.2866 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 88.3089, 1.10106/step Wall: 88.3089, 1.10106/step, 0.128456 hours remaining, 28928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 360.5217 1151.9700 911.4447 62.1148 -77686.7046 6473.9131 0.0000 0.0000 16246.4229 -52480.3175 337.9662 -33.0157 -25.0678 240990.2116 -33.0157 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1061 6459.4713 0.0000 0.0000 16240.5308 -52482.1520 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6831 6446.1511 0.0000 0.0000 16207.6006 -52481.9324 337.1586 -39.4439 -27.2919 240990.2116 -39.4439 -27.2919 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3888 6434.0028 0.0000 0.0000 16152.2858 -52478.6952 336.0079 -35.7207 -23.5011 240990.2116 -35.7207 -23.5011 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9613 6422.3094 0.0000 0.0000 16119.6119 -52475.5221 335.3282 -27.1224 -17.2084 240990.2116 -27.1224 -17.2084 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1823 6409.5793 0.0000 0.0000 16151.6831 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 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 8.3571 16.4134 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6908 6382.0643 0.0000 0.0000 16295.8367 -52485.1251 338.9942 17.8942 29.5933 240990.2116 17.8942 29.5933 ENERGY: 88 364.6654 1132.2384 899.0670 60.6348 -77602.2916 6372.8646 0.0000 0.0000 16289.5263 -52483.2950 338.8629 15.3305 29.8226 240990.2116 15.3305 29.8226 ENERGY: 89 384.1404 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0631 240990.2116 9.0560 22.0631 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 392.1891 1221.9194 893.4727 61.9347 -77619.9876 6366.4125 0.0000 0.0000 16207.6553 -52476.4039 337.1598 10.9058 19.1717 240990.2116 10.9058 19.1717 ENERGY: 91 380.7538 1205.2938 890.4203 61.4179 -77609.9840 6367.2689 0.0000 0.0000 16225.7011 -52479.1282 337.5352 22.6965 27.5769 240990.2116 22.6965 27.5769 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4687 6371.5632 0.0000 0.0000 16256.5052 -52482.6813 338.1760 35.2634 41.2413 240990.2116 35.2634 41.2413 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7851 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2315 50.2633 240990.2116 40.2315 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8371 0.0000 0.0000 16211.1925 -52479.3388 337.2333 37.3863 50.1394 240990.2116 37.3863 50.1394 ENERGY: 95 393.2111 1158.3764 896.6798 58.9885 -77571.6954 6408.6745 0.0000 0.0000 16178.8808 -52476.8844 336.5612 29.7355 41.1923 240990.2116 29.7355 41.1923 ENERGY: 96 391.9414 1143.9521 900.0635 61.5663 -77586.7189 6422.5285 0.0000 0.0000 16188.4769 -52478.1901 336.7608 14.2797 22.5108 240990.2116 14.2797 22.5108 ENERGY: 97 392.0559 1108.3808 902.4610 65.0753 -77607.1882 6434.1153 0.0000 0.0000 16223.5909 -52481.5090 337.4913 -15.3699 -8.0639 240990.2116 -15.3699 -8.0639 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2541 6443.3701 0.0000 0.0000 16240.1558 -52482.9436 337.8359 -57.4697 -47.2070 240990.2116 -57.4697 -47.2070 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 -97.1733 -82.6806 Load balancing step 1 starting at 120.671129 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.00538 max=50.2992 avg=50.0301 Info: Refinement at overLoad=1.02 Info: min = 49.7894 processor 2 Info: max = 50.2992 processor 0 Info: total = 200.12 average = 50.0301 TIMING: 100 CPU: 110.413, 1.10521/step Wall: 110.413, 1.10521/step, 0.122801 hours remaining, 29024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 402.4249 1144.1337 907.5462 71.1370 -77639.6393 6458.3863 0.0000 0.0000 16176.7829 -52479.2282 336.5175 -118.2227 -102.7769 240990.2116 -118.2227 -102.7769 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5270 6463.3493 0.0000 0.0000 16146.8105 -52478.9314 335.8940 -120.7442 -108.6591 240990.2116 -120.7442 -108.6591 ENERGY: 102 390.1598 1162.7635 907.4942 67.6798 -77605.9100 6464.3258 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4225 -110.4664 240990.2116 -118.4225 -110.4664 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0015 6460.5855 0.0000 0.0000 16121.4898 -52480.8206 335.3673 -121.0433 -113.6106 240990.2116 -121.0433 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5198 6452.8822 0.0000 0.0000 16100.7748 -52480.5476 334.9364 -123.4266 -112.8310 240990.2116 -123.4266 -112.8310 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9862 6441.9509 0.0000 0.0000 16073.4521 -52480.1555 334.3680 -116.8234 -102.4681 240990.2116 -116.8234 -102.4681 ENERGY: 106 403.6050 1146.8430 906.3585 55.4419 -77463.7273 6427.1483 0.0000 0.0000 16044.3943 -52479.9363 333.7635 -103.4937 -88.0084 240990.2116 -103.4937 -88.0084 ENERGY: 107 396.0982 1163.8011 905.7202 55.6716 -77426.1687 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8240 240990.2116 -93.0228 -79.8240 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2872 6384.9924 0.0000 0.0000 16003.2964 -52478.1691 332.9086 -90.5148 -80.1988 240990.2116 -90.5148 -80.1988 ENERGY: 109 400.7821 1152.9022 903.9049 58.8021 -77366.4677 6359.3772 0.0000 0.0000 16012.4253 -52478.2738 333.0985 -90.1339 -80.9985 240990.2116 -90.1339 -80.9985 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 387.0823 1146.1272 904.2307 60.3139 -77352.7914 6333.3760 0.0000 0.0000 16042.0032 -52479.6580 333.7138 -83.6153 -73.5986 240990.2116 -83.6153 -73.5986 ENERGY: 111 369.7257 1152.5013 905.6580 61.3238 -77353.0387 6309.9844 0.0000 0.0000 16073.2135 -52480.6319 334.3630 -69.8289 -59.0423 240990.2116 -69.8289 -59.0423 ENERGY: 112 366.9599 1164.5220 907.1502 61.8940 -77365.8190 6291.3227 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6199 -45.3233 240990.2116 -54.6199 -45.3233 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9620 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1855 -36.6227 240990.2116 -42.1855 -36.6227 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8519 -31.1138 240990.2116 -33.8519 -31.1138 ENERGY: 115 378.0287 1124.5348 901.1812 63.9297 -77433.1210 6261.6426 0.0000 0.0000 16222.3867 -52481.4173 337.4662 -33.4292 -29.7783 240990.2116 -33.4292 -29.7783 ENERGY: 116 364.5766 1121.0459 896.0624 65.3433 -77446.0961 6254.6193 0.0000 0.0000 16260.9119 -52483.5367 338.2676 -47.0009 -39.5589 240990.2116 -47.0009 -39.5589 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7780 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 -77.0481 -65.4044 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5361 6242.2407 0.0000 0.0000 16201.3833 -52479.5526 337.0293 -115.6404 -102.3016 240990.2116 -115.6404 -102.3016 ENERGY: 119 397.8241 1192.1031 886.7906 67.6124 -77416.8844 6237.2764 0.0000 0.0000 16157.5724 -52477.7054 336.1179 -150.1808 -137.4704 240990.2116 -150.1808 -137.4704 TIMING: 120 CPU: 132.399, 1.09928/step Wall: 132.399, 1.09928/step, 0.116035 hours remaining, 29024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 395.6458 1180.8450 888.6438 67.2329 -77387.9652 6233.1637 0.0000 0.0000 16143.4566 -52478.9773 335.8243 -172.2817 -160.5635 240990.2116 -172.2817 -160.5635 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9898 6230.7962 0.0000 0.0000 16142.2845 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 -182.8332 -170.3516 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3218 6231.0717 0.0000 0.0000 16122.2246 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 -183.9320 -169.7055 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3614 6234.5613 0.0000 0.0000 16080.1769 -52479.2729 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2975 68.0359 -77268.8004 6240.9909 0.0000 0.0000 16046.3198 -52477.3801 333.8036 -138.3047 -126.1117 240990.2116 -138.3047 -126.1117 ENERGY: 125 377.2536 1136.2657 905.1206 69.6034 -77260.0835 6248.4003 0.0000 0.0000 16045.1300 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 -87.6861 -79.4321 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3796 6254.3156 0.0000 0.0000 16064.0604 -52480.7859 334.1726 -34.6472 -28.9589 240990.2116 -34.6472 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8351 6257.7625 0.0000 0.0000 16070.4101 -52481.6400 334.3047 6.8042 13.2256 240990.2116 6.8042 13.2256 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6264 6258.8160 0.0000 0.0000 16052.9957 -52480.0703 333.9425 35.6665 44.3462 240990.2116 35.6665 44.3462 ENERGY: 129 393.4511 1145.2909 907.6788 74.5162 -77289.1945 6257.0568 0.0000 0.0000 16032.8165 -52478.3841 333.5227 57.1925 66.8434 240990.2116 57.1925 66.8434 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 385.3231 1156.6450 909.8113 73.0014 -77288.2700 6252.0166 0.0000 0.0000 16032.7903 -52478.6823 333.5221 70.4173 79.6182 240990.2116 70.4173 79.6182 ENERGY: 131 373.8563 1149.9006 911.3047 70.6238 -77279.9619 6244.6804 0.0000 0.0000 16049.3126 -52480.2836 333.8658 67.3623 76.3263 240990.2116 67.3623 76.3263 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3054 6236.9246 0.0000 0.0000 16060.2266 -52481.0515 334.0929 41.2553 51.7221 240990.2116 41.2553 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6055 6229.6939 0.0000 0.0000 16053.0508 -52480.3763 333.9436 -5.3032 7.8544 240990.2116 -5.3032 7.8544 ENERGY: 134 382.8930 1153.0154 907.9341 63.0076 -77245.0462 6223.0386 0.0000 0.0000 16035.9461 -52479.2112 333.5878 -60.6319 -46.1280 240990.2116 -60.6319 -46.1280 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2797 6217.3870 0.0000 0.0000 16025.1764 -52478.6288 333.3637 -112.9663 -100.1675 240990.2116 -112.9663 -100.1675 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4601 6213.6074 0.0000 0.0000 16029.7692 -52478.8841 333.4593 -155.7191 -147.1269 240990.2116 -155.7191 -147.1269 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0382 6211.6385 0.0000 0.0000 16045.9886 -52479.8331 333.7967 -187.4514 -182.3989 240990.2116 -187.4514 -182.3989 ENERGY: 138 379.8108 1121.4810 907.9229 64.0641 -77224.3399 6210.0656 0.0000 0.0000 16060.1614 -52480.8340 334.0915 -206.4381 -201.6954 240990.2116 -206.4381 -201.6954 ENERGY: 139 381.0781 1109.5249 910.6593 67.3460 -77215.5194 6207.5951 0.0000 0.0000 16058.3228 -52480.9932 334.0533 -209.5478 -202.1997 240990.2116 -209.5478 -202.1997 TIMING: 140 CPU: 154.432, 1.10165/step Wall: 154.432, 1.10165/step, 0.110165 hours remaining, 29024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 374.9068 1125.4395 912.0817 70.6689 -77206.3575 6204.3606 0.0000 0.0000 16038.9672 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1695 72.5098 -77198.9070 6201.0668 0.0000 0.0000 16017.8986 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9696 71.9309 -77193.5510 6197.7064 0.0000 0.0000 16016.3431 -52478.0768 333.1800 -132.2591 -124.1570 240990.2116 -132.2591 -124.1570 ENERGY: 143 377.2257 1125.5158 903.7120 69.2987 -77188.3516 6194.2696 0.0000 0.0000 16038.6222 -52479.7075 333.6434 -96.9321 -88.7552 240990.2116 -96.9321 -88.7552 ENERGY: 144 380.8140 1097.1222 900.1395 65.9257 -77179.5083 6191.6728 0.0000 0.0000 16061.7559 -52482.0782 334.1247 -59.7181 -47.8793 240990.2116 -59.7181 -47.8793 ENERGY: 145 378.4061 1095.6875 898.4337 63.1950 -77162.6902 6190.8491 0.0000 0.0000 16053.3037 -52482.8152 333.9489 -17.3707 -0.9148 240990.2116 -17.3707 -0.9148 ENERGY: 146 376.8638 1121.6076 898.7196 61.9498 -77134.7554 6191.3618 0.0000 0.0000 16003.1737 -52481.0791 332.9060 29.2382 47.0328 240990.2116 29.2382 47.0328 ENERGY: 147 382.8582 1145.7271 900.3334 62.3050 -77095.8262 6191.1481 0.0000 0.0000 15934.7865 -52478.6679 331.4834 73.3094 88.3067 240990.2116 73.3094 88.3067 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4286 6187.8895 0.0000 0.0000 15881.8570 -52477.7984 330.3823 107.7104 117.8054 240990.2116 107.7104 117.8054 ENERGY: 149 398.3394 1122.8258 904.1516 65.2070 -77006.9826 6180.9464 0.0000 0.0000 15856.5003 -52479.0121 329.8549 125.7312 132.9573 240990.2116 125.7312 132.9573 Info: Benchmark time: 4 CPUs 1.10068 s/step 6.36969 days/ns 29024 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 395.2448 1112.3125 905.0230 66.2387 -76974.5713 6172.4095 0.0000 0.0000 15842.9951 -52480.3476 329.5739 124.2928 131.7522 240990.2116 124.2928 131.7522 ENERGY: 151 389.6069 1130.0801 904.6693 66.7008 -76959.8455 6165.4046 0.0000 0.0000 15823.5873 -52479.7964 329.1702 102.1325 111.0890 240990.2116 102.1325 111.0890 ENERGY: 152 387.3080 1162.1923 903.2429 66.6913 -76964.1804 6161.0457 0.0000 0.0000 15805.8663 -52477.8339 328.8015 60.9464 69.7880 240990.2116 60.9464 69.7880 ENERGY: 153 386.5977 1176.6567 901.6015 66.1807 -76982.4486 6158.3043 0.0000 0.0000 15816.0221 -52477.0856 329.0128 5.9503 13.0193 240990.2116 5.9503 13.0193 ENERGY: 154 382.3049 1156.7563 900.9304 65.1308 -77004.0318 6155.8975 0.0000 0.0000 15863.9722 -52479.0395 330.0103 -53.7147 -47.2847 240990.2116 -53.7147 -47.2847 ENERGY: 155 375.1716 1118.3406 901.9643 63.7772 -77017.4324 6153.2673 0.0000 0.0000 15922.6401 -52482.2713 331.2307 -107.0195 -98.1019 240990.2116 -107.0195 -98.1019 ENERGY: 156 372.4201 1094.0921 904.6231 62.6321 -77015.5635 6150.0215 0.0000 0.0000 15948.0784 -52483.6962 331.7599 -143.4888 -130.3488 240990.2116 -143.4888 -130.3488 ENERGY: 157 378.1529 1102.4213 908.1664 62.1256 -76998.6208 6145.2077 0.0000 0.0000 15920.4909 -52482.0560 331.1860 -156.6294 -140.7759 240990.2116 -156.6294 -140.7759 ENERGY: 158 386.7474 1131.8988 911.6472 62.3172 -76972.2547 6138.4955 0.0000 0.0000 15862.0528 -52479.0957 329.9704 -143.1664 -128.7015 240990.2116 -143.1664 -128.7015 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9901 6130.7669 0.0000 0.0000 15813.3590 -52477.5224 328.9574 -106.0435 -95.8096 240990.2116 -106.0435 -95.8096 TIMING: 160 CPU: 176.459, 1.10134/step Wall: 176.459, 1.10134/step, 0.104016 hours remaining, 29056 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 382.3676 1159.9552 916.5406 63.9694 -76920.6087 6122.9052 0.0000 0.0000 15796.7957 -52478.0750 328.6129 -55.5192 -49.4842 240990.2116 -55.5192 -49.4842 ENERGY: 161 374.0470 1149.5149 918.3703 65.1002 -76906.5937 6114.9960 0.0000 0.0000 15804.9632 -52479.6021 328.7828 -6.2343 -1.6074 240990.2116 -6.2343 -1.6074 ENERGY: 162 370.0997 1141.3067 920.4356 66.3067 -76903.0062 6108.2241 0.0000 0.0000 15816.0677 -52480.5656 329.0138 32.6536 39.1184 240990.2116 32.6536 39.1184 ENERGY: 163 368.8307 1147.4111 922.8554 67.4091 -76906.6735 6104.1866 0.0000 0.0000 15815.6503 -52480.3305 329.0051 60.2278 70.1820 240990.2116 60.2278 70.1820 ENERGY: 164 364.7323 1165.6749 925.1246 68.0713 -76910.7830 6101.9410 0.0000 0.0000 15805.5837 -52479.6553 328.7957 77.9553 90.5649 240990.2116 77.9553 90.5649 ENERGY: 165 358.0177 1182.6299 926.5002 67.9665 -76907.8974 6098.9173 0.0000 0.0000 15794.3736 -52479.4922 328.5625 84.5157 98.3795 240990.2116 84.5157 98.3795 ENERGY: 166 355.9636 1186.8154 926.5640 67.0366 -76894.1122 6093.6778 0.0000 0.0000 15784.2535 -52479.8014 328.3519 78.4787 92.7423 240990.2116 78.4787 92.7423 ENERGY: 167 363.4020 1179.2820 925.2653 65.4622 -76871.5812 6086.8846 0.0000 0.0000 15771.5738 -52479.7114 328.0882 62.0207 76.3389 240990.2116 62.0207 76.3389 ENERGY: 168 375.2132 1171.1374 922.6968 63.4666 -76847.5540 6079.1649 0.0000 0.0000 15756.8015 -52479.0737 327.7809 39.0844 52.7341 240990.2116 39.0844 52.7341 ENERGY: 169 381.5812 1171.8293 919.2173 61.4260 -76830.6298 6071.1131 0.0000 0.0000 15746.9687 -52478.4943 327.5763 12.0755 23.4985 240990.2116 12.0755 23.4985 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 379.1516 1179.4046 915.6924 60.1188 -76826.4461 6063.9857 0.0000 0.0000 15749.9349 -52478.1581 327.6380 -20.2795 -12.7272 240990.2116 -20.2795 -12.7272 ENERGY: 171 373.3626 1182.1859 913.1687 60.4385 -76835.8763 6057.9951 0.0000 0.0000 15770.5180 -52478.2074 328.0662 -63.5931 -59.8864 240990.2116 -63.5931 -59.8864 ENERGY: 172 370.1281 1170.9935 912.2312 62.6459 -76855.3001 6051.8827 0.0000 0.0000 15808.7023 -52478.7164 328.8605 -119.7806 -118.0604 240990.2116 -119.7806 -118.0604 ENERGY: 173 369.2006 1149.3893 912.7474 66.0093 -76879.1611 6045.2341 0.0000 0.0000 15856.6933 -52479.8871 329.8589 -181.9945 -178.5761 240990.2116 -181.9945 -178.5761 ENERGY: 174 367.4403 1132.3121 914.0313 69.1655 -76902.1020 6039.6917 0.0000 0.0000 15898.5070 -52480.9542 330.7287 -234.6579 -226.6341 240990.2116 -234.6579 -226.6341 ENERGY: 175 365.3736 1132.3478 915.2553 70.7597 -76920.9223 6036.1218 0.0000 0.0000 15920.2395 -52480.8247 331.1808 -265.2199 -252.7498 240990.2116 -265.2199 -252.7498 ENERGY: 176 366.4962 1144.5557 915.8549 70.0119 -76935.1816 6033.8497 0.0000 0.0000 15925.0366 -52479.3766 331.2806 -269.0433 -255.2605 240990.2116 -269.0433 -255.2605 ENERGY: 177 370.7601 1149.1161 915.7602 67.1823 -76946.5326 6032.2455 0.0000 0.0000 15933.3389 -52478.1295 331.4533 -246.5509 -235.0886 240990.2116 -246.5509 -235.0886 ENERGY: 178 373.0416 1134.8176 915.4387 63.6696 -76957.4066 6030.5561 0.0000 0.0000 15961.0667 -52478.8164 332.0301 -204.0369 -195.3050 240990.2116 -204.0369 -195.3050 ENERGY: 179 369.7473 1116.3367 915.4236 61.3443 -76970.0449 6027.7934 0.0000 0.0000 15998.6266 -52480.7731 332.8114 -151.3069 -143.4830 240990.2116 -151.3069 -143.4830 TIMING: 180 CPU: 198.504, 1.10226/step Wall: 198.504, 1.10226/step, 0.0979785 hours remaining, 29088 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9164 1119.8278 915.6636 61.4044 -76986.1832 6023.5503 0.0000 0.0000 16020.2029 -52481.6178 333.2603 -99.4880 -90.8882 240990.2116 -99.4880 -90.8882 ENERGY: 181 361.0527 1152.1589 915.5980 63.6880 -77006.3427 6018.8916 0.0000 0.0000 16014.5946 -52480.3589 333.1436 -55.4469 -46.5797 240990.2116 -55.4469 -46.5797 ENERGY: 182 361.6685 1192.4470 914.6902 66.9462 -77028.9976 6016.0853 0.0000 0.0000 15998.5961 -52478.5642 332.8108 -19.4170 -11.6593 240990.2116 -19.4170 -11.6593 ENERGY: 183 361.3456 1215.0504 912.9854 69.7029 -77050.5540 6016.8678 0.0000 0.0000 15996.1669 -52478.4350 332.7603 11.6756 18.4453 240990.2116 11.6756 18.4453 ENERGY: 184 357.9244 1213.8908 911.5370 71.0391 -77066.3235 6021.9820 0.0000 0.0000 16009.9749 -52479.9753 333.0475 41.0424 48.7435 240990.2116 41.0424 48.7435 ENERGY: 185 354.9525 1202.1097 911.9249 70.8395 -77073.1013 6031.7305 0.0000 0.0000 16020.3422 -52481.2021 333.2632 70.4284 81.2751 240990.2116 70.4284 81.2751 ENERGY: 186 356.0981 1193.5240 914.9729 69.5392 -77071.4970 6045.6824 0.0000 0.0000 16010.9854 -52480.6950 333.0685 101.0201 114.9876 240990.2116 101.0201 114.9876 ENERGY: 187 358.9044 1188.7026 920.1218 67.8151 -77066.0049 6062.4350 0.0000 0.0000 15988.8709 -52479.1552 332.6085 133.2194 147.9301 240990.2116 133.2194 147.9301 ENERGY: 188 358.0004 1179.9503 925.8149 66.3853 -77062.6065 6079.1591 0.0000 0.0000 15974.7109 -52478.5855 332.3139 162.5772 175.6009 240990.2116 162.5772 175.6009 ENERGY: 189 353.8468 1167.2169 930.0916 65.7369 -77065.0251 6092.1851 0.0000 0.0000 15976.1998 -52479.7481 332.3449 178.6859 189.2215 240990.2116 178.6859 189.2215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6211 1161.7451 931.1088 65.8599 -77072.2889 6099.8280 0.0000 0.0000 15979.3175 -52480.8085 332.4098 172.4701 181.7872 240990.2116 172.4701 181.7872 ENERGY: 191 361.4165 1169.2997 927.7945 66.3022 -77079.1848 6102.7422 0.0000 0.0000 15971.5861 -52480.0435 332.2489 144.6577 153.5454 240990.2116 144.6577 153.5454 ENERGY: 192 371.1869 1177.4994 920.6043 66.5640 -77079.7477 6102.2730 0.0000 0.0000 15962.9823 -52478.6377 332.0699 103.5136 111.6051 240990.2116 103.5136 111.6051 ENERGY: 193 373.5377 1169.7109 911.7119 66.5020 -77071.6905 6100.2200 0.0000 0.0000 15971.1002 -52478.9078 332.2388 58.1523 65.5251 240990.2116 58.1523 65.5251 ENERGY: 194 368.2435 1148.3409 904.1584 66.3840 -77058.2728 6098.5950 0.0000 0.0000 15991.7086 -52480.8423 332.6675 13.2990 21.6093 240990.2116 13.2990 21.6093 ENERGY: 195 365.0143 1134.9833 900.3684 66.5103 -77046.9987 6099.2590 0.0000 0.0000 15998.9665 -52481.8970 332.8185 -28.5095 -17.7568 240990.2116 -28.5095 -17.7568 ENERGY: 196 370.4652 1144.2017 901.0123 66.8101 -77046.0343 6103.8116 0.0000 0.0000 15979.4938 -52480.2396 332.4134 -60.6765 -48.0753 240990.2116 -60.6765 -48.0753 ENERGY: 197 379.4611 1163.4586 904.9255 66.8513 -77060.5327 6112.8122 0.0000 0.0000 15955.4013 -52477.6226 331.9122 -73.5657 -61.5389 240990.2116 -73.5657 -61.5389 ENERGY: 198 383.6360 1166.1435 909.8725 66.1996 -77089.9927 6124.9979 0.0000 0.0000 15961.9767 -52477.1666 332.0490 -63.1125 -53.8663 240990.2116 -63.1125 -53.8663 ENERGY: 199 384.4052 1142.3636 913.5901 64.8131 -77128.7232 6137.6915 0.0000 0.0000 16006.4359 -52479.4239 332.9739 -38.1236 -31.6596 240990.2116 -38.1236 -31.6596 TIMING: 200 CPU: 220.628, 1.1062/step Wall: 220.628, 1.1062/step, 0.0921833 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1994 1111.1034 914.6529 63.2266 -77168.6949 6148.2490 0.0000 0.0000 16059.3826 -52481.8811 334.0753 -14.6211 -8.9050 240990.2116 -14.6211 -8.9050 ENERGY: 201 400.9378 1101.3190 912.9929 62.3038 -77202.4038 6155.2744 0.0000 0.0000 16087.3694 -52482.2064 334.6575 -2.2820 5.0498 240990.2116 -2.2820 5.0498 ENERGY: 202 403.2703 1123.9635 909.8650 62.6885 -77224.3354 6158.4277 0.0000 0.0000 16085.3388 -52480.7815 334.6153 1.8093 11.7879 240990.2116 1.8093 11.7879 ENERGY: 203 386.6004 1163.6892 907.1397 64.4393 -77231.8243 6157.5565 0.0000 0.0000 16072.7070 -52479.6921 334.3525 5.7496 16.9850 240990.2116 5.7496 16.9850 ENERGY: 204 359.5319 1195.7302 906.3959 67.0147 -77225.6762 6152.3684 0.0000 0.0000 16064.5829 -52480.0523 334.1835 9.8501 20.7873 240990.2116 9.8501 20.7873 ENERGY: 205 343.0068 1207.9903 908.2063 69.4961 -77209.6463 6143.1609 0.0000 0.0000 16057.0284 -52480.7575 334.0263 9.6299 19.9200 240990.2116 9.6299 19.9200 ENERGY: 206 347.1010 1206.0256 911.7575 71.0240 -77189.2885 6132.0162 0.0000 0.0000 16040.9960 -52480.3682 333.6928 7.1331 17.5736 240990.2116 7.1331 17.5736 ENERGY: 207 360.6414 1200.5076 915.2525 71.2842 -77169.6939 6121.6694 0.0000 0.0000 16021.0963 -52479.2424 333.2789 14.4872 25.3853 240990.2116 14.4872 25.3853 ENERGY: 208 366.0275 1196.7452 916.9455 70.6641 -77153.6855 6113.2545 0.0000 0.0000 16011.0528 -52478.9958 333.0699 41.3484 52.5940 240990.2116 41.3484 52.5940 ENERGY: 209 359.3571 1195.8671 916.0520 69.9178 -77141.2747 6106.2786 0.0000 0.0000 16013.9593 -52479.8428 333.1304 84.8238 96.2632 240990.2116 84.8238 96.2632 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2651 1197.7752 913.1179 69.6665 -77130.6288 6099.5637 0.0000 0.0000 16018.7929 -52480.4474 333.2309 130.6902 142.6780 240990.2116 130.6902 142.6780 ENERGY: 211 350.9443 1199.8594 909.5629 70.1597 -77119.6508 6091.7326 0.0000 0.0000 16017.3950 -52479.9970 333.2019 164.8576 177.4189 240990.2116 164.8576 177.4189 ENERGY: 212 356.3215 1197.6604 906.6454 71.2354 -77107.7507 6081.5612 0.0000 0.0000 16014.9818 -52479.3449 333.1517 179.5232 191.8350 240990.2116 179.5232 191.8350 ENERGY: 213 361.0869 1190.6838 904.7109 72.2668 -77096.8439 6069.0252 0.0000 0.0000 16019.6074 -52479.4629 333.2479 170.5117 181.6451 240990.2116 170.5117 181.6451 ENERGY: 214 364.5249 1185.5844 903.2877 72.3369 -77090.9566 6055.6252 0.0000 0.0000 16029.7550 -52479.8426 333.4590 133.9764 143.7759 240990.2116 133.9764 143.7759 ENERGY: 215 368.9880 1189.6603 901.7417 70.8688 -77094.6823 6043.4634 0.0000 0.0000 16040.5906 -52479.3695 333.6844 69.9648 78.2280 240990.2116 69.9648 78.2280 ENERGY: 216 371.7170 1200.0166 899.8307 68.1830 -77110.8813 6034.2621 0.0000 0.0000 16058.6106 -52478.2613 334.0593 -13.7326 -6.9828 240990.2116 -13.7326 -6.9828 ENERGY: 217 367.0692 1203.2237 897.7705 65.3883 -77138.3097 6028.5323 0.0000 0.0000 16098.0265 -52478.2994 334.8792 -102.7502 -97.3122 240990.2116 -102.7502 -97.3122 ENERGY: 218 357.3549 1189.9258 896.0392 63.7733 -77170.5252 6025.9353 0.0000 0.0000 16157.1828 -52480.3141 336.1098 -184.4045 -179.2265 240990.2116 -184.4045 -179.2265 ENERGY: 219 354.1566 1166.8919 895.1775 64.1847 -77197.4054 6026.1563 0.0000 0.0000 16208.1966 -52482.6418 337.1710 -251.1322 -244.0559 240990.2116 -251.1322 -244.0559 TIMING: 220 CPU: 242.788, 1.10799/step Wall: 242.788, 1.10799/step, 0.0861773 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 364.3951 1151.4292 895.5495 66.6402 -77209.6740 6029.5951 0.0000 0.0000 16219.0700 -52482.9950 337.3972 -295.6589 -284.8383 240990.2116 -295.6589 -284.8383 ENERGY: 221 379.5944 1153.9484 897.0364 70.2285 -77203.4283 6036.6428 0.0000 0.0000 16184.9644 -52481.0134 336.6877 -308.7828 -294.0679 240990.2116 -308.7828 -294.0679 ENERGY: 222 385.5475 1166.9607 899.0061 73.4807 -77182.4080 6046.0851 0.0000 0.0000 16132.5433 -52478.7845 335.5972 -286.4390 -270.0594 240990.2116 -286.4390 -270.0594 ENERGY: 223 380.9795 1173.7608 900.7113 75.2181 -77156.9825 6055.5742 0.0000 0.0000 16092.5994 -52478.1393 334.7663 -238.4643 -223.4836 240990.2116 -238.4643 -223.4836 ENERGY: 224 378.9528 1167.4388 901.6559 75.2257 -77140.5051 6063.0171 0.0000 0.0000 16075.6851 -52478.5297 334.4144 -186.1921 -174.6834 240990.2116 -186.1921 -174.6834 ENERGY: 225 388.2172 1155.8903 901.7246 74.1257 -77143.8469 6067.3749 0.0000 0.0000 16078.0478 -52478.4664 334.4636 -149.6506 -141.2138 240990.2116 -149.6506 -141.2138 ENERGY: 226 400.8993 1148.0957 901.2497 72.7001 -77170.3818 6069.5110 0.0000 0.0000 16099.7626 -52478.1633 334.9153 -133.9016 -127.8586 240990.2116 -133.9016 -127.8586 ENERGY: 227 404.3096 1143.6541 900.9615 71.4464 -77214.0432 6071.3690 0.0000 0.0000 16143.3724 -52478.9303 335.8225 -134.5973 -129.7767 240990.2116 -134.5973 -129.7767 ENERGY: 228 399.7164 1138.2492 901.5628 70.6157 -77262.6285 6073.7927 0.0000 0.0000 16197.9307 -52480.7609 336.9575 -148.9113 -143.9993 240990.2116 -148.9113 -143.9993 ENERGY: 229 400.4990 1132.2497 903.1849 70.3374 -77303.9264 6076.4593 0.0000 0.0000 16239.3025 -52481.8937 337.8181 -177.5006 -170.6682 240990.2116 -177.5006 -170.6682 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6465 1128.8476 905.3571 70.6022 -77330.7819 6080.0431 0.0000 0.0000 16253.2392 -52481.0462 338.1080 -212.9885 -203.3344 240990.2116 -212.9885 -203.3344 ENERGY: 231 420.1826 1127.0998 907.4902 71.2413 -77343.0245 6086.3455 0.0000 0.0000 16251.2089 -52479.4562 338.0658 -238.9492 -226.9771 240990.2116 -238.9492 -226.9771 ENERGY: 232 411.8108 1123.6962 909.3797 72.0698 -77346.3571 6096.4166 0.0000 0.0000 16253.5186 -52479.4654 338.1138 -242.9758 -229.9061 240990.2116 -242.9758 -229.9061 ENERGY: 233 391.6494 1121.0656 911.3488 73.0072 -77349.0764 6110.4515 0.0000 0.0000 16260.7065 -52480.8476 338.2634 -226.1474 -213.2345 240990.2116 -226.1474 -213.2345 ENERGY: 234 379.5499 1125.7099 913.8357 73.8393 -77358.2896 6128.2456 0.0000 0.0000 16255.8113 -52481.2979 338.1615 -199.1021 -187.1695 240990.2116 -199.1021 -187.1695 ENERGY: 235 385.2701 1138.2153 916.7667 73.9775 -77377.2072 6149.5353 0.0000 0.0000 16233.4979 -52479.9444 337.6974 -168.3726 -158.2173 240990.2116 -168.3726 -158.2173 ENERGY: 236 396.9226 1151.0245 919.4490 72.8395 -77404.3683 6173.7690 0.0000 0.0000 16211.8704 -52478.4933 337.2474 -131.2815 -123.0379 240990.2116 -131.2815 -123.0379 ENERGY: 237 397.7070 1156.5485 921.0549 70.4809 -77434.9758 6199.9789 0.0000 0.0000 16210.4221 -52478.7836 337.2173 -83.1619 -75.7746 240990.2116 -83.1619 -75.7746 ENERGY: 238 387.5029 1152.7598 921.1039 67.6408 -77462.8592 6227.3227 0.0000 0.0000 16226.2359 -52480.2931 337.5463 -24.3518 -16.6287 240990.2116 -24.3518 -16.6287 ENERGY: 239 380.8450 1141.6786 919.6310 65.2359 -77482.3640 6254.7811 0.0000 0.0000 16238.7667 -52481.4257 337.8070 39.0385 48.1094 240990.2116 39.0385 48.1094 TIMING: 240 CPU: 264.988, 1.10999/step Wall: 264.988, 1.10999/step, 0.0801663 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 386.1123 1129.3824 917.1599 63.9312 -77489.6748 6280.6043 0.0000 0.0000 16230.9427 -52481.5418 337.6442 101.3090 112.9231 240990.2116 101.3090 112.9231 ENERGY: 241 395.5109 1125.3823 914.6451 63.9909 -77484.1433 6303.1561 0.0000 0.0000 16200.5911 -52480.8668 337.0128 162.6758 177.1445 240990.2116 162.6758 177.1445 ENERGY: 242 398.1038 1133.6870 913.1338 65.2528 -77469.4844 6321.3219 0.0000 0.0000 16158.1682 -52479.8169 336.1303 224.1545 239.8391 240990.2116 224.1545 239.8391 ENERGY: 243 394.8723 1147.3587 913.0201 67.1765 -77454.1951 6334.2988 0.0000 0.0000 16118.4463 -52479.0224 335.3040 279.2006 293.6061 240990.2116 279.2006 293.6061 ENERGY: 244 394.1428 1158.4287 913.7222 69.0093 -77449.2929 6342.8133 0.0000 0.0000 16092.4695 -52478.7071 334.7636 318.5193 330.3741 240990.2116 318.5193 330.3741 ENERGY: 245 396.6697 1168.3967 914.2763 70.1192 -77464.0322 6350.2821 0.0000 0.0000 16085.8483 -52478.4399 334.6259 341.8068 351.1442 240990.2116 341.8068 351.1442 ENERGY: 246 394.5064 1181.4224 914.0562 70.3410 -77501.7382 6360.2735 0.0000 0.0000 16102.8278 -52478.3109 334.9791 355.8262 362.8510 240990.2116 355.8262 362.8510 ENERGY: 247 385.1870 1192.3205 912.9009 70.0076 -77557.7634 6373.5092 0.0000 0.0000 16144.8720 -52478.9661 335.8537 364.3637 368.7280 240990.2116 364.3637 368.7280 ENERGY: 248 378.3238 1190.9206 910.8901 69.5838 -77620.9284 6387.9234 0.0000 0.0000 16202.9083 -52480.3784 337.0610 363.6788 365.7328 240990.2116 363.6788 365.7328 ENERGY: 249 382.7684 1175.0604 908.4600 69.2480 -77676.4870 6401.0502 0.0000 0.0000 16258.2920 -52481.6081 338.2131 350.9756 353.5668 240990.2116 350.9756 353.5668 Info: Benchmark time: 4 CPUs 1.10897 s/step 6.41766 days/ns 29120 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4103 1153.2616 906.6120 68.8096 -77710.0658 6412.6033 0.0000 0.0000 16294.0774 -52482.2916 338.9576 335.7935 342.3354 240990.2116 335.7935 342.3354 ENERGY: 251 392.8476 1137.8403 906.4071 67.9783 -77712.1946 6423.9609 0.0000 0.0000 16300.3803 -52482.7800 339.0887 332.8487 345.7870 240990.2116 332.8487 345.7870 ENERGY: 252 381.7625 1137.2156 908.1277 66.7332 -77682.7053 6435.2630 0.0000 0.0000 16270.7924 -52482.8109 338.4732 346.4508 365.0221 240990.2116 346.4508 365.0221 ENERGY: 253 373.9144 1149.0631 910.9746 65.4549 -77631.7784 6444.0884 0.0000 0.0000 16207.0185 -52481.2644 337.1465 363.9939 384.1777 240990.2116 363.9939 384.1777 ENERGY: 254 381.3264 1159.0175 913.4842 64.6366 -77576.4157 6447.3942 0.0000 0.0000 16132.2283 -52478.3285 335.5907 367.5135 384.5610 240990.2116 367.5135 384.5610 ENERGY: 255 395.2172 1152.9559 914.3678 64.4828 -77533.8919 6444.2002 0.0000 0.0000 16086.1932 -52476.4747 334.6330 348.5077 360.4079 240990.2116 348.5077 360.4079 ENERGY: 256 396.1357 1134.0132 913.2327 64.8222 -77515.0749 6435.9697 0.0000 0.0000 16093.2716 -52477.6297 334.7803 311.8240 319.7638 240990.2116 311.8240 319.7638 ENERGY: 257 380.2868 1122.0113 910.6383 65.2952 -77521.4601 6425.4432 0.0000 0.0000 16137.2077 -52480.5775 335.6943 265.6706 272.5734 240990.2116 265.6706 272.5734 ENERGY: 258 366.4585 1131.4692 907.6899 65.5323 -77545.9858 6414.7591 0.0000 0.0000 16178.0222 -52482.0546 336.5433 216.6544 223.8192 240990.2116 216.6544 223.8192 ENERGY: 259 373.3060 1153.9608 905.5684 65.2835 -77577.0502 6403.5905 0.0000 0.0000 16194.5230 -52480.8179 336.8866 170.0161 177.1176 240990.2116 170.0161 177.1176 TIMING: 260 CPU: 287.152, 1.10824/step Wall: 287.152, 1.10824/step, 0.0738829 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4480 1166.8458 905.0143 64.5094 -77602.9499 6389.3208 0.0000 0.0000 16201.9215 -52478.8902 337.0405 134.6437 141.3167 240990.2116 134.6437 141.3167 ENERGY: 261 414.5973 1157.2658 905.9242 63.4160 -77615.4825 6369.8492 0.0000 0.0000 16225.5096 -52478.9204 337.5312 121.2915 128.6505 240990.2116 121.2915 128.6505 ENERGY: 262 415.3014 1134.4714 907.4508 62.5160 -77612.1566 6346.5463 0.0000 0.0000 16264.8489 -52481.0218 338.3495 135.4688 145.1869 240990.2116 135.4688 145.1869 ENERGY: 263 406.5976 1120.2335 908.6759 62.4585 -77595.9185 6323.0471 0.0000 0.0000 16292.1928 -52482.7131 338.9184 170.8526 183.5923 240990.2116 170.8526 183.5923 ENERGY: 264 402.1981 1129.0329 909.1064 63.5030 -77573.1317 6302.1928 0.0000 0.0000 16285.1708 -52481.9277 338.7723 212.8386 227.2587 240990.2116 212.8386 227.2587 ENERGY: 265 403.0067 1155.3209 908.6419 65.2776 -77550.8757 6284.9421 0.0000 0.0000 16254.1656 -52479.5209 338.1273 248.3759 261.7031 240990.2116 248.3759 261.7031 ENERGY: 266 399.3765 1179.6011 907.5295 67.1693 -77534.5951 6271.1043 0.0000 0.0000 16231.6628 -52478.1516 337.6592 269.9354 280.4904 240990.2116 269.9354 280.4904 ENERGY: 267 387.6928 1188.0732 906.2426 68.7369 -77526.9369 6260.6175 0.0000 0.0000 16236.5815 -52478.9924 337.7615 274.2815 282.5097 240990.2116 274.2815 282.5097 ENERGY: 268 375.8831 1183.2659 905.0458 69.7302 -77526.9792 6254.0389 0.0000 0.0000 16258.5061 -52480.5093 338.2176 262.3212 270.1051 240990.2116 262.3212 270.1051 ENERGY: 269 370.9534 1175.4313 903.6979 69.9814 -77530.4381 6252.1771 0.0000 0.0000 16277.2533 -52480.9437 338.6076 242.3214 250.8692 240990.2116 242.3214 250.8692 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0758 1170.0431 901.7097 69.3843 -77531.1335 6254.9931 0.0000 0.0000 16285.1761 -52480.7514 338.7724 226.4389 235.9350 240990.2116 226.4389 235.9350 ENERGY: 271 363.9618 1166.8570 898.8976 68.0018 -77523.1644 6260.6458 0.0000 0.0000 16283.8165 -52480.9838 338.7441 221.7956 232.6915 240990.2116 221.7956 232.6915 ENERGY: 272 359.6833 1164.1818 895.6754 66.2546 -77504.0952 6265.8463 0.0000 0.0000 16271.2076 -52481.2463 338.4818 226.0474 237.7994 240990.2116 226.0474 237.7994 ENERGY: 273 366.2873 1159.0086 892.8989 64.9465 -77476.7650 6267.6686 0.0000 0.0000 16245.3245 -52480.6306 337.9434 229.2830 240.8854 240990.2116 229.2830 240.8854 ENERGY: 274 383.4295 1148.8290 891.5664 64.9583 -77448.2486 6265.5777 0.0000 0.0000 16214.3447 -52479.5430 337.2989 223.9317 234.6753 240990.2116 223.9317 234.6753 ENERGY: 275 396.7258 1137.1926 892.3783 66.7217 -77426.2682 6261.3591 0.0000 0.0000 16192.8534 -52479.0373 336.8518 210.4849 220.5827 240990.2116 210.4849 220.5827 ENERGY: 276 394.1941 1131.8316 895.2603 69.8574 -77415.8613 6257.5492 0.0000 0.0000 16187.6225 -52479.5462 336.7430 193.5636 203.5113 240990.2116 193.5636 203.5113 ENERGY: 277 381.4561 1135.2257 899.4093 73.3752 -77417.2497 6256.3564 0.0000 0.0000 16190.8886 -52480.5383 336.8110 176.2857 185.7665 240990.2116 176.2857 185.7665 ENERGY: 278 374.6629 1142.6253 903.8416 76.2360 -77425.7299 6259.2054 0.0000 0.0000 16188.1561 -52481.0027 336.7541 159.7894 168.9851 240990.2116 159.7894 168.9851 ENERGY: 279 380.0448 1147.8074 907.9309 77.7139 -77433.3808 6266.1159 0.0000 0.0000 16173.3618 -52480.4061 336.4464 150.5504 160.0748 240990.2116 150.5504 160.0748 TIMING: 280 CPU: 309.327, 1.10872/step Wall: 309.327, 1.10872/step, 0.0677549 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9115 1145.7677 911.5359 77.4886 -77432.8166 6275.8043 0.0000 0.0000 16154.6698 -52479.6387 336.0575 160.1572 170.5231 240990.2116 160.1572 170.5231 ENERGY: 281 388.4108 1134.9935 914.6301 75.6564 -77421.4417 6286.2602 0.0000 0.0000 16141.6749 -52479.8157 335.7872 194.9700 206.1357 240990.2116 194.9700 206.1357 ENERGY: 282 385.0301 1121.7117 916.9330 72.6239 -77403.3646 6295.1601 0.0000 0.0000 16131.4138 -52480.4921 335.5737 247.5572 258.7024 240990.2116 247.5572 258.7024 ENERGY: 283 386.8830 1116.7418 918.0655 68.9351 -77386.8588 6300.7053 0.0000 0.0000 16115.3215 -52480.2066 335.2390 301.0500 311.2762 240990.2116 301.0500 311.2762 ENERGY: 284 393.0122 1124.0241 917.9963 65.1939 -77379.6619 6302.8111 0.0000 0.0000 16097.8141 -52478.8101 334.8748 342.1195 350.7614 240990.2116 342.1195 350.7614 ENERGY: 285 392.5217 1136.3881 917.1716 62.0421 -77385.4467 6302.6079 0.0000 0.0000 16096.5465 -52478.1687 334.8484 365.3550 372.3974 240990.2116 365.3550 372.3974 ENERGY: 286 380.6807 1146.6130 916.0667 60.0719 -77402.7390 6301.1923 0.0000 0.0000 16118.5965 -52479.5179 335.3071 367.7819 374.4879 240990.2116 367.7819 374.4879 ENERGY: 287 368.0533 1156.6641 914.8451 59.6068 -77425.4097 6298.8026 0.0000 0.0000 16146.1591 -52481.2787 335.8805 347.0366 354.5840 240990.2116 347.0366 354.5840 ENERGY: 288 368.6674 1170.4721 913.4974 60.4950 -77444.8472 6294.6296 0.0000 0.0000 16155.7068 -52481.3788 336.0791 303.7632 312.8228 240990.2116 303.7632 312.8228 ENERGY: 289 382.3179 1183.7219 912.0375 62.1627 -77452.7732 6287.4425 0.0000 0.0000 16144.9712 -52480.1196 335.8558 248.0618 258.1599 240990.2116 248.0618 258.1599 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0373 1188.8242 910.5283 63.8878 -77444.9563 6277.2038 0.0000 0.0000 16130.0287 -52479.4461 335.5449 196.0625 207.0762 240990.2116 196.0625 207.0762 ENERGY: 291 396.9227 1186.0711 909.0705 65.1398 -77423.7898 6265.7000 0.0000 0.0000 16120.9790 -52479.9067 335.3567 161.1860 173.4592 240990.2116 161.1860 173.4592 ENERGY: 292 393.1233 1182.1626 907.8054 65.8473 -77397.6394 6254.5970 0.0000 0.0000 16113.9329 -52480.1707 335.2101 145.3878 158.3994 240990.2116 145.3878 158.3994 ENERGY: 293 394.7214 1179.9765 906.8069 66.3585 -77377.6322 6243.8960 0.0000 0.0000 16106.3825 -52479.4903 335.0530 138.6839 150.7014 240990.2116 138.6839 150.7014 ENERGY: 294 404.1619 1177.0343 905.8901 67.0954 -77373.1668 6232.8923 0.0000 0.0000 16107.3405 -52478.7523 335.0730 127.8184 137.4676 240990.2116 127.8184 137.4676 ENERGY: 295 414.6601 1173.0412 904.6316 68.2681 -77387.8936 6221.5605 0.0000 0.0000 16126.7386 -52478.9934 335.4765 103.4362 110.8946 240990.2116 103.4362 110.8946 ENERGY: 296 420.6463 1171.2084 902.8659 69.8451 -77417.3812 6210.4475 0.0000 0.0000 16162.3928 -52479.9752 336.2182 62.5556 68.9319 240990.2116 62.5556 68.9319 ENERGY: 297 422.3466 1173.5454 901.1267 71.6381 -77450.9920 6200.2834 0.0000 0.0000 16201.0124 -52481.0394 337.0216 7.9478 14.7719 240990.2116 7.9478 14.7719 ENERGY: 298 420.2920 1181.0083 900.3171 73.3788 -77476.3679 6192.4383 0.0000 0.0000 16227.1889 -52481.7445 337.5661 -49.9240 -41.1893 240990.2116 -49.9240 -41.1893 ENERGY: 299 412.0028 1194.7140 900.8910 74.7644 -77484.0230 6188.7260 0.0000 0.0000 16231.0994 -52481.8253 337.6475 -94.7159 -83.3581 240990.2116 -94.7159 -83.3581 TIMING: 300 CPU: 331.576, 1.11247/step Wall: 331.576, 1.11247/step, 0.0618036 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8756 1211.5109 902.3683 75.4502 -77470.7890 6190.4038 0.0000 0.0000 16211.7950 -52481.3853 337.2459 -112.6520 -98.8689 240990.2116 -112.6520 -98.8689 ENERGY: 301 385.9383 1222.5777 903.6961 75.1095 -77440.6843 6197.7668 0.0000 0.0000 16174.7920 -52480.8040 336.4761 -98.7507 -84.0472 240990.2116 -98.7507 -84.0472 ENERGY: 302 384.8841 1221.1173 904.1621 73.6756 -77402.4526 6210.0687 0.0000 0.0000 16128.5748 -52479.9700 335.5147 -57.7365 -43.6694 240990.2116 -57.7365 -43.6694 ENERGY: 303 392.8250 1208.0112 903.9315 71.5420 -77366.1316 6224.9660 0.0000 0.0000 16086.0092 -52478.8467 334.6292 0.4536 12.7662 240990.2116 0.4536 12.7662 ENERGY: 304 397.9136 1189.8013 903.7770 69.4239 -77340.8851 6239.1829 0.0000 0.0000 16062.3773 -52478.4091 334.1376 63.3113 73.5107 240990.2116 63.3113 73.5107 ENERGY: 305 392.4031 1175.5417 904.3184 67.9621 -77333.2941 6250.5639 0.0000 0.0000 16063.3699 -52479.1350 334.1583 117.3565 125.9752 240990.2116 117.3565 125.9752 ENERGY: 306 382.4595 1172.5667 905.4507 67.4144 -77345.8891 6258.3032 0.0000 0.0000 16079.7387 -52479.9559 334.4988 149.3489 157.2003 240990.2116 149.3489 157.2003 ENERGY: 307 379.8100 1179.2769 906.5584 67.5904 -77375.8403 6261.6725 0.0000 0.0000 16101.1773 -52479.7547 334.9448 151.3098 158.6669 240990.2116 151.3098 158.6669 ENERGY: 308 385.8527 1183.9202 907.0933 67.9404 -77414.7678 6260.6884 0.0000 0.0000 16130.0416 -52479.2313 335.5452 127.3276 134.2163 240990.2116 127.3276 134.2163 ENERGY: 309 390.2504 1176.0799 906.8623 67.7900 -77450.8612 6257.1324 0.0000 0.0000 16173.0248 -52479.7214 336.4394 93.0651 100.3238 240990.2116 93.0651 100.3238 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9873 1158.5847 906.0017 66.7874 -77474.1954 6252.7174 0.0000 0.0000 16222.7022 -52481.4148 337.4728 63.7831 72.5937 240990.2116 63.7831 72.5937 ENERGY: 311 379.3504 1144.5030 904.8150 65.3048 -77480.6520 6248.2060 0.0000 0.0000 16255.6417 -52482.8311 338.1580 46.3375 56.8232 240990.2116 46.3375 56.8232 ENERGY: 312 381.0339 1143.7270 903.7874 64.2834 -77472.2290 6244.7499 0.0000 0.0000 16252.1335 -52482.5139 338.0850 40.3204 52.3958 240990.2116 40.3204 52.3958 ENERGY: 313 391.7145 1153.2403 903.4267 64.4846 -77454.4088 6243.9480 0.0000 0.0000 16217.0360 -52480.5588 337.3549 46.9288 59.4267 240990.2116 46.9288 59.4267 ENERGY: 314 402.2456 1159.2384 903.8368 65.9018 -77434.1863 6246.4503 0.0000 0.0000 16177.7997 -52478.7138 336.5387 66.3395 78.1073 240990.2116 66.3395 78.1073 ENERGY: 315 406.5350 1149.5421 904.5671 67.9951 -77418.7063 6251.5598 0.0000 0.0000 16159.9252 -52478.5820 336.1669 92.8514 103.2573 240990.2116 92.8514 103.2573 ENERGY: 316 407.8057 1126.9939 904.8750 70.4078 -77413.4747 6257.9119 0.0000 0.0000 16165.5948 -52479.8856 336.2848 114.5160 124.0302 240990.2116 114.5160 124.0302 ENERGY: 317 410.4840 1109.6532 904.2476 73.2918 -77420.9186 6264.7811 0.0000 0.0000 16177.6054 -52480.8555 336.5346 121.7252 131.5350 240990.2116 121.7252 131.5350 ENERGY: 318 411.4388 1112.6533 902.7525 76.9751 -77439.6595 6272.7419 0.0000 0.0000 16182.5674 -52480.5304 336.6379 115.8024 126.2913 240990.2116 115.8024 126.2913 ENERGY: 319 404.7985 1131.7821 900.7587 81.4102 -77465.0120 6282.7199 0.0000 0.0000 16183.6494 -52479.8932 336.6604 105.5350 115.7202 240990.2116 105.5350 115.7202 TIMING: 320 CPU: 353.785, 1.11045/step Wall: 353.785, 1.11045/step, 0.0555223 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8734 1149.7711 898.6998 85.8509 -77490.9434 6294.3012 0.0000 0.0000 16188.2646 -52480.1823 336.7564 96.1022 104.7429 240990.2116 96.1022 104.7429 ENERGY: 321 391.3046 1155.4003 897.2775 89.0076 -77511.8653 6305.1808 0.0000 0.0000 16192.7244 -52480.9700 336.8492 85.4560 92.5386 240990.2116 85.4560 92.5386 ENERGY: 322 403.8230 1151.3117 897.3310 89.6993 -77523.8303 6313.4004 0.0000 0.0000 16187.2377 -52481.0272 336.7350 72.7598 79.4614 240990.2116 72.7598 79.4614 ENERGY: 323 421.5131 1145.9631 899.2175 87.4805 -77525.0605 6319.2099 0.0000 0.0000 16171.3140 -52480.3625 336.4038 64.4416 72.3711 240990.2116 64.4416 72.3711 ENERGY: 324 428.1509 1144.7299 902.3074 82.6736 -77516.1503 6324.0890 0.0000 0.0000 16154.1960 -52480.0036 336.0477 68.7753 78.5973 240990.2116 68.7753 78.5973 ENERGY: 325 419.9311 1148.2800 905.1456 76.1135 -77499.8855 6328.2159 0.0000 0.0000 16142.0728 -52480.1267 335.7955 83.7196 94.9348 240990.2116 83.7196 94.9348 ENERGY: 326 407.3330 1153.1478 906.3242 69.1042 -77480.5420 6329.8625 0.0000 0.0000 16134.7430 -52480.0274 335.6430 95.7630 107.5504 240990.2116 95.7630 107.5504 ENERGY: 327 399.5198 1152.8727 905.5016 63.2456 -77462.5142 6327.8173 0.0000 0.0000 16133.9058 -52479.6514 335.6256 93.0720 104.7504 240990.2116 93.0720 104.7504 ENERGY: 328 395.0124 1143.6281 903.5721 59.7847 -77448.7458 6323.0991 0.0000 0.0000 16143.7514 -52479.8980 335.8304 74.2911 85.7326 240990.2116 74.2911 85.7326 ENERGY: 329 390.2023 1130.2593 901.6701 59.0333 -77439.7489 6317.6582 0.0000 0.0000 16159.8685 -52481.0572 336.1657 44.0642 55.5165 240990.2116 44.0642 55.5165 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6837 1123.2075 900.2224 60.4131 -77434.0539 6312.4982 0.0000 0.0000 16165.9563 -52482.0727 336.2923 5.8137 17.2985 240990.2116 5.8137 17.2985 ENERGY: 331 400.8187 1128.3120 898.9883 62.8972 -77429.2293 6307.9253 0.0000 0.0000 16148.6801 -52481.6076 335.9329 -36.5136 -25.7191 240990.2116 -36.5136 -25.7191 ENERGY: 332 419.7832 1141.9322 897.4713 65.3449 -77422.6602 6303.4207 0.0000 0.0000 16114.8029 -52479.9049 335.2282 -75.6403 -66.2496 240990.2116 -75.6403 -66.2496 ENERGY: 333 431.1243 1155.4931 895.1266 66.6744 -77412.2307 6297.4690 0.0000 0.0000 16087.6109 -52478.7324 334.6625 -102.2721 -93.9640 240990.2116 -102.2721 -93.9640 ENERGY: 334 425.4967 1162.3530 891.5321 66.1974 -77397.4589 6289.4049 0.0000 0.0000 16083.2082 -52479.2667 334.5709 -108.9024 -101.0303 240990.2116 -108.9024 -101.0303 ENERGY: 335 412.6623 1161.8095 886.6559 64.1382 -77380.4246 6280.4293 0.0000 0.0000 16094.0689 -52480.6604 334.7969 -96.2840 -87.8561 240990.2116 -96.2840 -87.8561 ENERGY: 336 410.0442 1158.4559 880.9312 61.7546 -77364.6397 6271.4729 0.0000 0.0000 16100.9414 -52481.0395 334.9398 -71.9175 -62.2045 240990.2116 -71.9175 -62.2045 ENERGY: 337 420.8820 1156.7408 875.1490 60.6755 -77353.1343 6261.6353 0.0000 0.0000 16098.0022 -52480.0495 334.8787 -42.8323 -31.7878 240990.2116 -42.8323 -31.7878 ENERGY: 338 431.4803 1156.6610 870.3258 61.9286 -77347.2845 6249.4058 0.0000 0.0000 16098.3304 -52479.1527 334.8855 -11.2862 0.3128 240990.2116 -11.2862 0.3128 ENERGY: 339 430.3728 1156.4969 867.2642 65.4167 -77347.0759 6234.0409 0.0000 0.0000 16113.7675 -52479.7169 335.2067 19.6481 30.9804 240990.2116 19.6481 30.9804 TIMING: 340 CPU: 376.031, 1.11233/step Wall: 376.031, 1.11233/step, 0.0494368 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.3129 1158.8689 866.0766 70.1414 -77350.8495 6215.0739 0.0000 0.0000 16137.3118 -52481.0640 335.6964 41.5098 52.2586 240990.2116 41.5098 52.2586 ENERGY: 341 419.1627 1169.5842 866.0830 74.7508 -77354.9287 6192.0656 0.0000 0.0000 16151.8384 -52481.4440 335.9986 45.2524 55.6621 240990.2116 45.2524 55.6621 ENERGY: 342 422.5122 1187.9181 866.1489 77.8136 -77354.1252 6165.8945 0.0000 0.0000 16153.5919 -52480.2460 336.0351 31.2135 41.6731 240990.2116 31.2135 41.6731 ENERGY: 343 422.5626 1202.0998 865.3524 78.1087 -77344.1278 6138.0286 0.0000 0.0000 16158.9223 -52479.0532 336.1460 7.5377 17.4988 240990.2116 7.5377 17.4988 ENERGY: 344 413.7983 1200.4518 863.4949 75.5071 -77324.1958 6108.8860 0.0000 0.0000 16182.3448 -52479.7128 336.6332 -23.2180 -14.3592 240990.2116 -23.2180 -14.3592 ENERGY: 345 404.6931 1185.9040 861.1903 71.5137 -77298.1512 6079.6496 0.0000 0.0000 16213.7132 -52481.4874 337.2858 -66.7116 -58.5524 240990.2116 -66.7116 -58.5524 ENERGY: 346 407.1713 1174.0941 859.4622 68.3128 -77272.6901 6052.9907 0.0000 0.0000 16228.6337 -52482.0253 337.5962 -127.6993 -119.1648 240990.2116 -127.6993 -119.1648 ENERGY: 347 420.3047 1177.7554 859.0327 67.2116 -77254.0214 6030.3080 0.0000 0.0000 16218.5735 -52480.8355 337.3869 -203.4271 -193.6268 240990.2116 -203.4271 -193.6268 ENERGY: 348 431.1052 1195.5131 859.9649 68.0124 -77245.3270 6012.0138 0.0000 0.0000 16199.3443 -52479.3733 336.9869 -281.9371 -270.9182 240990.2116 -281.9371 -270.9182 ENERGY: 349 430.9789 1213.4737 861.8627 69.5323 -77246.6214 5999.1926 0.0000 0.0000 16192.7368 -52478.8444 336.8494 -347.5561 -337.0826 240990.2116 -347.5561 -337.0826 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 424.9872 1217.4286 864.1585 70.4951 -77255.4967 5991.8679 0.0000 0.0000 16207.0134 -52479.5460 337.1464 -393.8328 -384.9845 240990.2116 -393.8328 -384.9845 ENERGY: 351 422.2867 1206.2304 866.3108 70.0741 -77266.6635 5988.2370 0.0000 0.0000 16232.8327 -52480.6919 337.6835 -421.6197 -413.6834 240990.2116 -421.6197 -413.6834 ENERGY: 352 422.6603 1192.1547 867.8027 68.0948 -77272.7655 5986.8840 0.0000 0.0000 16253.7906 -52481.3784 338.1195 -430.0386 -420.7777 240990.2116 -430.0386 -420.7777 ENERGY: 353 418.4947 1186.6954 868.1665 65.2080 -77267.2207 5988.1269 0.0000 0.0000 16259.1256 -52481.4035 338.2305 -413.7831 -402.0255 240990.2116 -413.7831 -402.0255 ENERGY: 354 408.4449 1188.2896 867.4710 62.7399 -77247.5487 5992.3469 0.0000 0.0000 16247.0852 -52481.1713 337.9800 -373.2145 -359.6719 240990.2116 -373.2145 -359.6719 ENERGY: 355 401.7666 1186.2035 866.6221 61.8792 -77216.7146 5998.8134 0.0000 0.0000 16220.7435 -52480.6862 337.4320 -318.1291 -304.7601 240990.2116 -318.1291 -304.7601 ENERGY: 356 405.9946 1173.6762 866.7143 62.8471 -77181.9151 6005.8506 0.0000 0.0000 16187.0654 -52479.7671 336.7314 -262.1100 -250.3381 240990.2116 -262.1100 -250.3381 ENERGY: 357 415.7071 1154.6460 868.1359 64.8840 -77151.9004 6011.0241 0.0000 0.0000 16158.6517 -52478.8516 336.1404 -214.3392 -204.2744 240990.2116 -214.3392 -204.2744 ENERGY: 358 419.3056 1139.1119 870.3245 66.8986 -77134.6561 6012.1062 0.0000 0.0000 16148.3363 -52478.5729 335.9258 -177.5702 -168.7874 240990.2116 -177.5702 -168.7874 ENERGY: 359 414.4049 1132.5629 872.2775 68.0490 -77135.3793 6008.8672 0.0000 0.0000 16160.2144 -52479.0033 336.1729 -152.2353 -144.2438 240990.2116 -152.2353 -144.2438 TIMING: 360 CPU: 398.291, 1.11299/step Wall: 398.291, 1.11299/step, 0.0432828 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 409.8796 1131.0244 873.3991 67.9694 -77154.0032 6003.3695 0.0000 0.0000 16188.7509 -52479.6104 336.7665 -138.0888 -130.7435 240990.2116 -138.0888 -130.7435 ENERGY: 361 412.1627 1127.4325 873.9135 66.8577 -77184.2883 5998.2609 0.0000 0.0000 16225.5657 -52480.0954 337.5323 -133.8962 -126.6895 240990.2116 -133.8962 -126.6895 ENERGY: 362 415.5955 1120.7441 874.5055 65.3658 -77216.0011 5995.4582 0.0000 0.0000 16263.6652 -52480.6668 338.3249 -135.4565 -127.1119 240990.2116 -135.4565 -127.1119 ENERGY: 363 410.4192 1116.0379 875.7422 64.2057 -77239.7041 5996.6740 0.0000 0.0000 16295.1966 -52481.4285 338.9808 -136.5863 -126.1744 240990.2116 -136.5863 -126.1744 ENERGY: 364 397.1236 1115.8486 877.8068 63.8115 -77250.5458 6003.5993 0.0000 0.0000 16310.4715 -52481.8845 339.2986 -133.9017 -121.8164 240990.2116 -133.9017 -121.8164 ENERGY: 365 387.1137 1116.1484 880.6588 64.2481 -77249.3875 6016.4166 0.0000 0.0000 16303.0953 -52481.7066 339.1451 -130.1310 -117.4896 240990.2116 -130.1310 -117.4896 ENERGY: 366 388.7042 1113.8607 884.2887 65.2451 -77241.4523 6033.4059 0.0000 0.0000 16274.9923 -52480.9554 338.5605 -128.8138 -116.5846 240990.2116 -128.8138 -116.5846 ENERGY: 367 397.1834 1113.5966 888.5250 66.3459 -77234.3366 6051.9545 0.0000 0.0000 16236.8973 -52479.8341 337.7681 -129.2853 -117.5435 240990.2116 -129.2853 -117.5435 ENERGY: 368 401.4873 1121.4193 892.6403 67.2018 -77236.1294 6069.5730 0.0000 0.0000 16204.9339 -52478.8737 337.1031 -127.0253 -116.4627 240990.2116 -127.0253 -116.4627 ENERGY: 369 398.0398 1135.0189 895.4255 67.7490 -77252.9669 6085.4323 0.0000 0.0000 16192.5624 -52478.7390 336.8458 -118.8520 -110.5521 240990.2116 -118.8520 -110.5521 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 393.9907 1146.4259 895.8403 68.0538 -77286.5481 6101.0496 0.0000 0.0000 16201.7783 -52479.4095 337.0375 -103.6626 -98.0429 240990.2116 -103.6626 -98.0429 ENERGY: 371 396.5428 1151.3007 893.7247 68.1358 -77332.7697 6118.5945 0.0000 0.0000 16224.4350 -52480.0362 337.5088 -80.0228 -75.8824 240990.2116 -80.0228 -75.8824 ENERGY: 372 402.7040 1150.9040 890.1189 68.1065 -77383.0531 6138.8660 0.0000 0.0000 16251.9337 -52480.4200 338.0809 -44.3304 -39.6676 240990.2116 -44.3304 -39.6676 ENERGY: 373 402.6836 1149.7843 886.8612 68.2926 -77427.4022 6160.9809 0.0000 0.0000 16277.6040 -52481.1956 338.6149 6.0402 13.4650 240990.2116 6.0402 13.4650 ENERGY: 374 392.4219 1152.8963 885.6363 68.9302 -77457.0224 6184.0520 0.0000 0.0000 16290.9101 -52482.1757 338.8917 71.5298 82.9345 240990.2116 71.5298 82.9345 ENERGY: 375 379.2340 1161.4635 887.0938 69.7886 -77466.4619 6207.3934 0.0000 0.0000 16278.9704 -52482.5182 338.6433 147.5679 162.6299 240990.2116 147.5679 162.6299 ENERGY: 376 373.4676 1171.3231 890.3499 70.2335 -77454.6655 6229.7030 0.0000 0.0000 16237.9296 -52481.6588 337.7895 226.7368 243.6765 240990.2116 226.7368 243.6765 ENERGY: 377 376.6390 1176.7455 893.4417 69.6719 -77426.2235 6249.4746 0.0000 0.0000 16180.1927 -52480.0582 336.5885 302.8096 319.1711 240990.2116 302.8096 319.1711 ENERGY: 378 380.4657 1176.3109 894.6431 67.9760 -77391.5539 6265.6759 0.0000 0.0000 16127.5856 -52478.8967 335.4941 370.8251 384.8992 240990.2116 370.8251 384.8992 ENERGY: 379 377.4513 1174.6256 893.5065 65.5819 -77363.6224 6277.6825 0.0000 0.0000 16095.9211 -52478.8535 334.8354 424.8346 435.5896 240990.2116 424.8346 435.5896 TIMING: 380 CPU: 420.545, 1.11268/step Wall: 420.545, 1.11268/step, 0.0370893 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 369.8941 1178.2593 890.8633 63.2540 -77352.6399 6285.3914 0.0000 0.0000 16085.3518 -52479.6261 334.6155 455.6883 463.3984 240990.2116 455.6883 463.3984 ENERGY: 381 366.7035 1189.8799 888.1568 61.7144 -77361.9128 6289.7817 0.0000 0.0000 16085.5634 -52480.1131 334.6199 456.9553 463.0808 240990.2116 456.9553 463.0808 ENERGY: 382 372.4383 1204.7477 886.6435 61.3153 -77387.9779 6292.6704 0.0000 0.0000 16090.4380 -52479.7246 334.7213 431.8144 437.8375 240990.2116 431.8144 437.8375 ENERGY: 383 381.9948 1212.5747 886.6318 61.8687 -77423.5593 6295.5383 0.0000 0.0000 16105.7741 -52479.1769 335.0404 392.3685 399.3281 240990.2116 392.3685 399.3281 ENERGY: 384 387.1416 1205.5220 887.2650 62.7488 -77460.6381 6298.9658 0.0000 0.0000 16139.2691 -52479.7259 335.7372 352.7342 361.1235 240990.2116 352.7342 361.1235 ENERGY: 385 386.6640 1186.7090 887.2646 63.2767 -77491.9637 6303.5005 0.0000 0.0000 16183.0355 -52481.5133 336.6476 321.6775 331.9437 240990.2116 321.6775 331.9437 ENERGY: 386 387.3969 1169.2320 885.8499 63.1521 -77511.2050 6310.1087 0.0000 0.0000 16212.5092 -52482.9562 337.2607 301.5418 314.2133 240990.2116 301.5418 314.2133 ENERGY: 387 394.8356 1163.4728 882.9890 62.6161 -77513.4730 6318.8834 0.0000 0.0000 16208.0349 -52482.6413 337.1677 292.2445 306.6948 240990.2116 292.2445 306.6948 ENERGY: 388 405.4177 1166.2583 879.2731 62.2003 -77496.9064 6328.7910 0.0000 0.0000 16173.9556 -52481.0105 336.4587 293.5029 308.1947 240990.2116 293.5029 308.1947 ENERGY: 389 410.2897 1165.3125 875.7716 62.2354 -77464.0953 6337.8774 0.0000 0.0000 16132.8812 -52479.7275 335.6043 303.7505 317.0346 240990.2116 303.7505 317.0346 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 405.3985 1154.6080 873.7604 62.5262 -77422.7398 6344.1010 0.0000 0.0000 16102.5168 -52479.8288 334.9726 316.7710 328.1690 240990.2116 316.7710 328.1690 ENERGY: 391 395.3395 1142.6496 874.2019 62.5397 -77384.4645 6347.3838 0.0000 0.0000 16081.8871 -52480.4630 334.5435 324.6448 334.7677 240990.2116 324.6448 334.7677 ENERGY: 392 387.5793 1143.6293 877.0837 61.9094 -77361.7176 6349.3749 0.0000 0.0000 16061.8432 -52480.2979 334.1265 321.7916 331.0964 240990.2116 321.7916 331.0964 ENERGY: 393 385.3094 1161.0103 881.0256 60.7144 -77363.2784 6351.6215 0.0000 0.0000 16044.6051 -52478.9921 333.7679 307.5747 315.9753 240990.2116 307.5747 315.9753 ENERGY: 394 386.5124 1181.2691 883.8810 59.3917 -77390.4296 6353.6076 0.0000 0.0000 16047.7625 -52478.0054 333.8336 285.7618 292.0693 240990.2116 285.7618 292.0693 ENERGY: 395 387.8681 1187.7986 884.3508 58.5130 -77435.6114 6354.0736 0.0000 0.0000 16083.9555 -52479.0517 334.5865 261.1007 265.6107 240990.2116 261.1007 265.6107 ENERGY: 396 387.7129 1179.7767 883.0824 58.5742 -77484.5062 6354.0943 0.0000 0.0000 16139.8279 -52481.4379 335.7488 242.6294 247.9250 240990.2116 242.6294 247.9250 ENERGY: 397 386.0610 1172.1198 882.0451 59.8200 -77521.7994 6354.7815 0.0000 0.0000 16183.8099 -52483.1620 336.6637 239.3561 248.3004 240990.2116 239.3561 248.3004 ENERGY: 398 384.1713 1177.6950 882.9340 62.0570 -77536.9602 6354.0820 0.0000 0.0000 16192.8544 -52483.1665 336.8519 254.0959 266.9008 240990.2116 254.0959 266.9008 ENERGY: 399 384.9639 1194.3487 886.0318 64.5963 -77527.8160 6348.9838 0.0000 0.0000 16166.8238 -52482.0677 336.3104 281.8833 296.2997 240990.2116 281.8833 296.2997 TIMING: 400 CPU: 442.875, 1.11649/step Wall: 442.875, 1.11649/step, 0.0310137 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 392.1306 1209.8472 890.2939 66.5667 -77500.3049 6338.9020 0.0000 0.0000 16121.7517 -52480.8128 335.3728 314.1605 327.6469 240990.2116 314.1605 327.6469 ENERGY: 401 406.5230 1215.6946 894.1998 67.3864 -77465.4822 6325.3214 0.0000 0.0000 16076.4507 -52479.9063 334.4304 341.9103 353.0671 240990.2116 341.9103 353.0671 ENERGY: 402 423.0661 1213.5067 896.5117 66.9989 -77435.0445 6311.1185 0.0000 0.0000 16044.4653 -52479.3773 333.7650 358.1361 367.5848 240990.2116 358.1361 367.5848 ENERGY: 403 433.2747 1209.3808 896.5292 65.8410 -77416.8886 6299.6470 0.0000 0.0000 16032.9733 -52479.2426 333.5259 360.6191 369.1422 240990.2116 360.6191 369.1422 ENERGY: 404 432.7916 1206.8861 894.1858 64.5933 -77412.7605 6292.2735 0.0000 0.0000 16042.2910 -52479.7392 333.7198 346.5024 354.8734 240990.2116 346.5024 354.8734 ENERGY: 405 425.5760 1205.6256 890.3868 63.7730 -77418.4052 6287.8272 0.0000 0.0000 16064.6783 -52480.5384 334.1855 312.5342 321.2104 240990.2116 312.5342 321.2104 ENERGY: 406 418.8694 1202.6256 886.9200 63.5039 -77426.1320 6284.3205 0.0000 0.0000 16088.7561 -52481.1366 334.6864 259.1193 268.8890 240990.2116 259.1193 268.8890 ENERGY: 407 415.0881 1196.3667 885.3807 63.6669 -77428.7808 6280.9929 0.0000 0.0000 16105.9319 -52481.3536 335.0437 194.7910 206.1352 240990.2116 194.7910 206.1352 ENERGY: 408 410.8447 1189.1297 886.0490 64.1746 -77422.8037 6278.3223 0.0000 0.0000 16113.0554 -52481.2280 335.1918 131.9050 145.0058 240990.2116 131.9050 145.0058 ENERGY: 409 403.5553 1183.2868 887.9355 65.0328 -77409.0607 6276.1575 0.0000 0.0000 16112.1584 -52480.9344 335.1732 80.2760 93.8159 240990.2116 80.2760 93.8159 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 396.6320 1178.0484 889.7386 66.1664 -77392.0757 6273.1277 0.0000 0.0000 16107.5805 -52480.7822 335.0780 41.5691 53.8722 240990.2116 41.5691 53.8722 ENERGY: 411 396.5412 1172.6428 890.6522 67.2440 -77377.9527 6268.0729 0.0000 0.0000 16101.9877 -52480.8119 334.9616 13.3283 23.2493 240990.2116 13.3283 23.2493 ENERGY: 412 405.2003 1169.9794 890.6891 67.7584 -77371.5752 6261.4393 0.0000 0.0000 16095.7953 -52480.7133 334.8328 -5.5040 2.7731 240990.2116 -5.5040 2.7731 ENERGY: 413 417.0482 1173.6832 890.6518 67.4058 -77374.5570 6254.5104 0.0000 0.0000 16090.9359 -52480.3217 334.7317 -11.2968 -3.5609 240990.2116 -11.2968 -3.5609 ENERGY: 414 424.6467 1182.2171 891.6107 66.4406 -77385.2467 6247.7220 0.0000 0.0000 16092.5402 -52480.0694 334.7651 -1.7067 6.2200 240990.2116 -1.7067 6.2200 ENERGY: 415 426.4513 1189.5264 894.0873 65.5816 -77400.2120 6241.1160 0.0000 0.0000 16102.8755 -52480.5740 334.9801 20.2898 28.7645 240990.2116 20.2898 28.7645 ENERGY: 416 427.7746 1192.6461 897.6450 65.4856 -77415.4680 6235.7677 0.0000 0.0000 16114.7445 -52481.4044 335.2270 48.5137 57.9229 240990.2116 48.5137 57.9229 ENERGY: 417 433.7373 1194.8109 901.1531 66.2122 -77427.6423 6232.7631 0.0000 0.0000 16117.5041 -52481.4615 335.2844 77.0220 87.7627 240990.2116 77.0220 87.7627 ENERGY: 418 442.3078 1199.4260 903.4921 67.1296 -77435.1081 6231.8831 0.0000 0.0000 16110.1042 -52480.7653 335.1305 102.7432 114.6880 240990.2116 102.7432 114.6880 ENERGY: 419 445.8868 1206.4640 904.2951 67.3471 -77438.3734 6232.4944 0.0000 0.0000 16101.6008 -52480.2851 334.9536 125.6696 138.5771 240990.2116 125.6696 138.5771 TIMING: 420 CPU: 465.225, 1.1175/step Wall: 465.225, 1.1175/step, 0.0248333 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 439.7683 1215.7574 904.1850 66.2901 -77439.9447 6234.4838 0.0000 0.0000 16099.0013 -52480.4588 334.8995 146.3776 160.0288 240990.2116 146.3776 160.0288 ENERGY: 421 427.3118 1228.3026 904.4318 64.0435 -77443.2744 6237.8392 0.0000 0.0000 16100.5538 -52480.7917 334.9318 162.5153 176.1691 240990.2116 162.5153 176.1691 ENERGY: 422 416.2547 1241.6540 906.2604 61.4054 -77450.8173 6242.1328 0.0000 0.0000 16102.5722 -52480.5378 334.9738 169.0302 181.1738 240990.2116 169.0302 181.1738 ENERGY: 423 411.5206 1247.7711 909.8669 59.5690 -77463.2288 6245.3436 0.0000 0.0000 16109.3977 -52479.7599 335.1158 159.3234 168.1684 240990.2116 159.3234 168.1684 ENERGY: 424 412.4132 1241.1202 913.9719 59.4269 -77479.9051 6243.3184 0.0000 0.0000 16129.6722 -52479.9823 335.5375 125.6552 130.7392 240990.2116 125.6552 130.7392 ENERGY: 425 415.1914 1227.6186 916.6202 61.0510 -77498.6108 6236.6965 0.0000 0.0000 16160.6400 -52480.7932 336.1817 71.9237 75.4416 240990.2116 71.9237 75.4416 ENERGY: 426 416.2924 1217.6042 916.4325 63.8661 -77515.1347 6228.9783 0.0000 0.0000 16190.7933 -52481.1679 336.8090 11.1338 15.7293 240990.2116 11.1338 15.7293 ENERGY: 427 413.3610 1213.6149 913.3228 67.1951 -77524.5942 6222.3128 0.0000 0.0000 16213.8674 -52480.9202 337.2890 -44.3508 -37.0792 240990.2116 -44.3508 -37.0792 ENERGY: 428 406.0817 1209.0917 908.4485 70.5375 -77524.2947 6216.9632 0.0000 0.0000 16232.7057 -52480.4665 337.6809 -85.7146 -75.8746 240990.2116 -85.7146 -75.8746 ENERGY: 429 397.9944 1196.4317 903.7112 73.4413 -77515.8460 6210.5588 0.0000 0.0000 16253.2440 -52480.4646 338.1081 -111.7173 -100.2162 240990.2116 -111.7173 -100.2162 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 395.9856 1175.7892 901.0528 75.3222 -77504.9062 6200.3128 0.0000 0.0000 16275.4035 -52481.0402 338.5691 -125.5402 -113.3261 240990.2116 -125.5402 -113.3261 ENERGY: 431 404.8842 1157.0974 901.5630 75.6050 -77498.3667 6186.4017 0.0000 0.0000 16291.3038 -52481.5116 338.8999 -129.1301 -116.0152 240990.2116 -129.1301 -116.0152 ENERGY: 432 421.6076 1152.0037 904.7189 74.0960 -77499.9941 6171.5552 0.0000 0.0000 16294.8663 -52481.1464 338.9740 -119.3097 -105.7920 240990.2116 -119.3097 -105.7920 ENERGY: 433 436.7038 1162.3365 908.4519 71.0990 -77508.0322 6157.7297 0.0000 0.0000 16291.4239 -52480.2874 338.9024 -94.9697 -82.5048 240990.2116 -94.9697 -82.5048 ENERGY: 434 443.1707 1177.8628 910.3557 67.3222 -77516.7595 6145.1515 0.0000 0.0000 16292.8393 -52480.0571 338.9318 -61.8786 -52.2614 240990.2116 -61.8786 -52.2614 ENERGY: 435 442.3601 1186.9565 909.1127 63.9003 -77519.9290 6134.2467 0.0000 0.0000 16302.4641 -52480.8885 339.1320 -31.2063 -24.4243 240990.2116 -31.2063 -24.4243 ENERGY: 436 439.6550 1188.5074 905.0788 62.1083 -77513.0700 6126.9954 0.0000 0.0000 16308.7145 -52482.0105 339.2620 -11.0613 -5.2673 240990.2116 -11.0613 -5.2673 ENERGY: 437 436.1306 1191.6840 899.9082 62.5714 -77493.5911 6125.5645 0.0000 0.0000 16295.3727 -52482.3598 338.9845 -2.4601 5.0566 240990.2116 -2.4601 5.0566 ENERGY: 438 427.9009 1203.7214 895.5868 64.8110 -77460.5951 6129.9518 0.0000 0.0000 16257.0086 -52481.6145 338.1864 -1.2030 9.9898 240990.2116 -1.2030 9.9898 ENERGY: 439 413.9210 1218.9378 893.3065 67.6547 -77416.0524 6137.7541 0.0000 0.0000 16204.0582 -52480.4203 337.0849 -1.9039 12.5322 240990.2116 -1.9039 12.5322 TIMING: 440 CPU: 487.599, 1.11872/step Wall: 487.599, 1.11872/step, 0.0186454 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 400.9931 1223.6487 892.8914 69.9868 -77366.3324 6145.6102 0.0000 0.0000 16153.4044 -52479.7978 336.0312 -2.1217 13.3805 240990.2116 -2.1217 13.3805 ENERGY: 441 397.8640 1212.8941 893.4610 71.2075 -77321.3470 6151.4359 0.0000 0.0000 16114.5843 -52479.9001 335.2236 -1.3589 13.9985 240990.2116 -1.3589 13.9985 ENERGY: 442 404.8063 1197.0459 894.3487 71.3001 -77290.9083 6155.9337 0.0000 0.0000 16087.5955 -52479.8781 334.6622 6.1763 21.0787 240990.2116 6.1763 21.0787 ENERGY: 443 412.1026 1190.6282 895.1892 70.6262 -77281.1051 6160.4801 0.0000 0.0000 16072.6788 -52479.4000 334.3519 28.1796 42.7936 240990.2116 28.1796 42.7936 ENERGY: 444 410.1015 1198.5155 895.6554 69.5982 -77293.0698 6164.9043 0.0000 0.0000 16075.3114 -52478.9835 334.4067 67.3030 80.3020 240990.2116 67.3030 80.3020 ENERGY: 445 399.1327 1212.3060 895.4196 68.4654 -77323.9172 6169.0553 0.0000 0.0000 16100.4409 -52479.0973 334.9294 116.5079 126.0685 240990.2116 116.5079 126.0685 ENERGY: 446 388.3827 1217.5881 894.2957 67.3309 -77367.7587 6174.5176 0.0000 0.0000 16145.7885 -52479.8552 335.8728 164.3437 169.1326 240990.2116 164.3437 169.1326 ENERGY: 447 386.0458 1206.9387 892.3489 66.3288 -77416.1344 6183.4699 0.0000 0.0000 16199.8858 -52481.1165 336.9981 200.4750 201.6033 240990.2116 200.4750 201.6033 ENERGY: 448 391.5881 1187.8684 889.8664 65.7364 -77459.4107 6197.7220 0.0000 0.0000 16244.2667 -52482.3627 337.9214 222.0886 223.1927 240990.2116 222.0886 223.1927 ENERGY: 449 397.2376 1176.3513 887.2748 65.7527 -77489.2375 6218.3627 0.0000 0.0000 16261.5514 -52482.7070 338.2809 235.7479 240.6211 240990.2116 235.7479 240.6211 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 396.2108 1180.5304 885.0244 66.1860 -77501.1183 6243.9003 0.0000 0.0000 16247.4533 -52481.8133 337.9877 249.9457 260.2177 240990.2116 249.9457 260.2177 ENERGY: 451 389.0793 1191.0229 883.3933 66.7098 -77495.2982 6270.0008 0.0000 0.0000 16214.5151 -52480.5770 337.3025 268.3139 282.5947 240990.2116 268.3139 282.5947 ENERGY: 452 382.6849 1191.1872 882.4642 67.4418 -77475.6155 6292.3410 0.0000 0.0000 16179.1124 -52480.3840 336.5660 288.5502 304.3139 240990.2116 288.5502 304.3139 ENERGY: 453 383.8221 1177.7340 882.3710 68.8122 -77447.4311 6309.1919 0.0000 0.0000 16144.3619 -52481.1379 335.8431 306.3960 322.5639 240990.2116 306.3960 322.5639 ENERGY: 454 393.6031 1163.5408 883.5310 70.8084 -77416.3667 6321.7359 0.0000 0.0000 16101.9087 -52481.2388 334.9600 321.6182 337.7478 240990.2116 321.6182 337.7478 ENERGY: 455 406.3323 1159.2059 886.5070 72.7223 -77387.8970 6331.7690 0.0000 0.0000 16051.2545 -52480.1061 333.9062 336.3327 351.4364 240990.2116 336.3327 351.4364 ENERGY: 456 413.2998 1162.4329 891.4213 73.7229 -77367.2493 6339.9592 0.0000 0.0000 16007.4803 -52478.9328 332.9956 351.0559 363.2847 240990.2116 351.0559 363.2847 ENERGY: 457 409.3375 1166.6175 897.4281 73.4959 -77358.8735 6346.5532 0.0000 0.0000 15986.6032 -52478.8381 332.5613 362.2697 370.7520 240990.2116 362.2697 370.7520 ENERGY: 458 397.1756 1171.1565 902.9746 72.3380 -77365.1659 6351.4729 0.0000 0.0000 15990.4332 -52479.6151 332.6410 364.9400 370.0716 240990.2116 364.9400 370.0716 ENERGY: 459 385.0055 1179.9547 906.6686 70.8259 -77385.2971 6353.8108 0.0000 0.0000 16008.7315 -52480.3001 333.0216 355.6886 359.0921 240990.2116 355.6886 359.0921 TIMING: 460 CPU: 509.909, 1.11551/step Wall: 509.909, 1.11551/step, 0.0123945 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 379.4193 1192.4317 907.8093 69.5328 -77414.5227 6352.3209 0.0000 0.0000 16032.7031 -52480.3056 333.5203 337.8755 341.3944 240990.2116 337.8755 341.3944 ENERGY: 461 381.2301 1200.1682 906.4460 68.9301 -77445.1882 6346.0850 0.0000 0.0000 16062.1161 -52480.2127 334.1322 321.1983 325.7869 240990.2116 321.1983 325.7869 ENERGY: 462 387.7513 1194.7358 903.4036 69.1882 -77468.9016 6335.0312 0.0000 0.0000 16098.0195 -52480.7720 334.8791 315.5675 322.3869 240990.2116 315.5675 322.3869 ENERGY: 463 396.9562 1177.5707 899.9000 69.9301 -77478.9847 6319.9859 0.0000 0.0000 16132.8351 -52481.8066 335.6033 327.1097 337.1335 240990.2116 327.1097 337.1335 ENERGY: 464 407.6786 1159.8679 896.7470 70.4275 -77471.8979 6301.7887 0.0000 0.0000 16153.0677 -52482.3204 336.0242 354.7693 368.2743 240990.2116 354.7693 368.2743 ENERGY: 465 417.1349 1151.4158 894.1806 70.1933 -77447.8968 6280.6031 0.0000 0.0000 16152.6031 -52481.7660 336.0145 391.1480 406.6041 240990.2116 391.1480 406.6041 ENERGY: 466 421.6185 1150.6339 892.4414 69.2636 -77410.8365 6257.0441 0.0000 0.0000 16138.9095 -52480.9254 335.7297 425.3635 439.9656 240990.2116 425.3635 439.9656 ENERGY: 467 420.6835 1149.1288 891.9277 67.9577 -77367.4281 6234.3726 0.0000 0.0000 16122.5767 -52480.7810 335.3899 446.8726 459.1352 240990.2116 446.8726 459.1352 ENERGY: 468 417.9856 1144.7431 892.6723 66.5979 -77325.9618 6217.3749 0.0000 0.0000 16105.6839 -52480.9039 335.0385 450.0820 459.8216 240990.2116 450.0820 459.8216 ENERGY: 469 415.9901 1143.8615 894.0817 65.4193 -77294.9277 6209.1437 0.0000 0.0000 16085.9211 -52480.5103 334.6274 432.8650 441.4037 240990.2116 432.8650 441.4037 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 412.0401 1151.0362 895.3007 64.4985 -77280.1869 6209.7270 0.0000 0.0000 16067.9177 -52479.6666 334.2529 399.5835 407.6512 240990.2116 399.5835 407.6512 ENERGY: 471 402.7986 1161.7418 895.8514 63.6777 -77282.8521 6216.7772 0.0000 0.0000 16062.6420 -52479.3634 334.1431 357.1094 364.8564 240990.2116 357.1094 364.8564 ENERGY: 472 391.8090 1166.6406 895.9734 62.6567 -77298.7321 6226.9799 0.0000 0.0000 16074.6291 -52480.0433 334.3925 310.7912 318.1928 240990.2116 310.7912 318.1928 ENERGY: 473 388.7809 1160.8521 896.4218 61.3157 -77320.6052 6237.5173 0.0000 0.0000 16094.5735 -52481.1440 334.8074 263.1334 270.5270 240990.2116 263.1334 270.5270 ENERGY: 474 399.1249 1148.1858 897.9950 59.9871 -77341.9651 6247.7305 0.0000 0.0000 16107.3810 -52481.5606 335.0738 218.5448 226.9457 240990.2116 218.5448 226.9457 ENERGY: 475 415.9108 1135.6785 901.1141 59.2886 -77359.4627 6258.8047 0.0000 0.0000 16107.7258 -52480.9401 335.0810 186.9242 196.7791 240990.2116 186.9242 196.7791 ENERGY: 476 425.5555 1126.1763 905.5236 59.6835 -77372.2986 6271.2655 0.0000 0.0000 16103.6176 -52480.4767 334.9955 177.0700 188.0374 240990.2116 177.0700 188.0374 ENERGY: 477 421.9874 1120.2365 910.3387 61.2781 -77380.1692 6284.1425 0.0000 0.0000 16101.1350 -52481.0510 334.9439 189.6953 201.3304 240990.2116 189.6953 201.3304 ENERGY: 478 411.9282 1120.4133 914.5892 63.9276 -77382.4616 6296.2495 0.0000 0.0000 16093.6634 -52481.6904 334.7884 218.2846 230.1668 240990.2116 218.2846 230.1668 ENERGY: 479 404.6193 1127.5846 917.6706 67.3454 -77379.3031 6306.6667 0.0000 0.0000 16074.4597 -52480.9569 334.3890 255.1384 266.3431 240990.2116 255.1384 266.3431 TIMING: 480 CPU: 532.219, 1.11549/step Wall: 532.219, 1.11549/step, 0.00619716 hours remaining, 29120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 400.2590 1135.5370 919.1536 71.0908 -77372.7033 6313.3847 0.0000 0.0000 16053.8950 -52479.3832 333.9612 294.0558 303.3094 240990.2116 294.0558 303.3094 ENERGY: 481 392.8753 1134.9770 918.5896 74.5921 -77365.8873 6313.8508 0.0000 0.0000 16051.9919 -52479.0106 333.9216 329.8519 336.5221 240990.2116 329.8519 336.5221 ENERGY: 482 382.2087 1125.2624 915.9826 77.2841 -77361.4754 6307.6466 0.0000 0.0000 16072.5158 -52480.5750 334.3485 357.3193 362.7991 240990.2116 357.3193 362.7991 ENERGY: 483 376.0235 1118.9983 912.3108 78.7198 -77360.1475 6297.7222 0.0000 0.0000 16094.0578 -52482.3150 334.7966 374.4077 381.2509 240990.2116 374.4077 381.2509 ENERGY: 484 379.0439 1129.9308 909.1701 78.6126 -77360.8138 6288.4174 0.0000 0.0000 16093.6591 -52481.9801 334.7884 384.2976 394.9156 240990.2116 384.2976 394.9156 ENERGY: 485 385.3637 1154.9695 907.6945 76.8924 -77361.8616 6281.3926 0.0000 0.0000 16075.6064 -52479.9425 334.4128 393.4931 407.2625 240990.2116 393.4931 407.2625 ENERGY: 486 386.4696 1174.0214 907.8800 73.8215 -77361.9589 6275.1972 0.0000 0.0000 16065.5607 -52479.0084 334.2038 403.8814 418.3357 240990.2116 403.8814 418.3357 ENERGY: 487 383.5555 1172.5428 909.0042 70.0971 -77359.5381 6268.9241 0.0000 0.0000 16075.0343 -52480.3801 334.4009 412.0166 425.3988 240990.2116 412.0166 425.3988 ENERGY: 488 385.4000 1157.3130 910.4629 66.5987 -77352.2899 6263.8916 0.0000 0.0000 16086.7648 -52481.8589 334.6449 413.4774 425.9567 240990.2116 413.4774 425.9567 ENERGY: 489 394.1490 1144.8638 912.0658 63.7904 -77338.7029 6261.1248 0.0000 0.0000 16081.1888 -52481.5203 334.5289 407.3211 419.4596 240990.2116 407.3211 419.4596 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 400.2936 1142.7408 913.8670 61.6048 -77319.8798 6259.4553 0.0000 0.0000 16061.6699 -52480.2484 334.1229 396.0127 407.3891 240990.2116 396.0127 407.3891 ENERGY: 491 395.3250 1148