256 250 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 252 balder jphillip Info: Running on 252 processors. Info: 8608 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 11552 kB of memory in use. Info: Entering startup phase 1 with 11552 kB of memory in use. Info: Entering startup phase 2 with 15520 kB of memory in use. Info: Entering startup phase 3 with 15520 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 19840 kB of memory in use. Info: PME using 64 (max of 64 and 64) processors for FFT and reciprocal sum. Info: Entering startup phase 5 with 19840 kB of memory in use. Info: Entering startup phase 6 with 19840 kB of memory in use. Info: Entering startup phase 7 with 19840 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 19840 kB of memory in use. Info: Finished startup with 19840 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 -2974.2647 -3006.5136 240990.2116 -2974.2647 -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 -3020.0909 -3049.0826 240990.2116 -3020.0909 -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 -3053.4438 240990.2116 -3050.2399 -3053.4438 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 -3027.1901 240990.2116 -3049.6108 -3027.1901 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 -74736.9987 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: 49.0242, 1.77629/step Wall: 49.0242, 1.77629/step, 0.236839 hours remaining, 19840 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 -52475.2369 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 -52480.4355 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 -52474.0199 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 -52472.3117 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: 51.1962, 0.108599/step Wall: 51.1962, 0.108599/step, 0.0138766 hours remaining, 19840 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 -77473.2337 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 -113.9177 -100.5458 240990.2116 -113.9177 -100.5458 ENERGY: 49 359.3479 1161.3691 911.5919 62.3268 -77694.4062 6679.0752 0.0000 0.0000 16044.1065 -52476.5889 333.7575 -130.7802 -120.5479 240990.2116 -130.7802 -120.5479 Load balancing step 0 starting at 90.145991 in 0 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 244=3.46 dCurOverload=3.45665 max=5.75315 avg=1.66437 Info: Ignoring donor 16 because no computes Info: Ignoring donor 36 because no computes Info: Ignoring donor 20 because no computes Info: Ignoring donor 124 because no computes Info: Ignoring donor 172 because no computes Info: Ignoring donor 244 because no computes Info: Ignoring donor 188 because no computes Info: Ignoring donor 208 because no computes Info: Ignoring donor 128 because no computes Info: Ignoring donor 228 because no computes Info: Ignoring donor 200 because no computes Info: Ignoring donor 168 because no computes Info: Ignoring donor 112 because no computes Info: Ignoring donor 84 because no computes Info: Ignoring donor 180 because no computes Info: Ignoring donor 176 because no computes Info: Ignoring donor 60 because no computes Info: Ignoring donor 120 because no computes Info: Ignoring donor 8 because no computes Info: Ignoring donor 236 because no computes Info: Ignoring donor 136 because no computes Info: Ignoring donor 56 because no computes Info: Ignoring donor 72 because no computes Info: Ignoring donor 140 because no computes Info: Ignoring donor 68 because no computes Info: Ignoring donor 28 because no computes Info: Ignoring donor 116 because no computes Info: Ignoring donor 132 because no computes Info: Ignoring donor 196 because no computes Info: Ignoring donor 240 because no computes Info: Ignoring donor 204 because no computes Info: Ignoring donor 164 because no computes Info: Ignoring donor 32 because no computes Info: Ignoring donor 12 because no computes Info: Ignoring donor 4 because no computes Info: Ignoring donor 96 because no computes Info: Ignoring donor 220 because no computes Info: Ignoring donor 232 because no computes Info: Ignoring donor 2 because no computes Info: Ignoring donor 52 because no computes Info: Ignoring donor 156 because no computes Info: Ignoring donor 192 because no computes Info: Ignoring donor 248 because no computes Info: Ignoring donor 88 because no computes Info: Ignoring donor 100 because no computes Info: Ignoring donor 92 because no computes Info: Ignoring donor 0 because no computes Info: Ignoring donor 148 because no computes Info: Ignoring donor 40 because no computes Info: Ignoring donor 224 because no computes Info: Ignoring donor 44 because no computes Info: Ignoring donor 184 because no computes Info: Ignoring donor 152 because no computes Info: Ignoring donor 80 because no computes Info: Ignoring donor 104 because no computes Info: Ignoring donor 24 because no computes Info: Ignoring donor 64 because no computes Info: Ignoring donor 108 because no computes Info: Ignoring donor 216 because no computes Info: Ignoring donor 76 because no computes Info: Ignoring donor 48 because no computes Info: Ignoring donor 160 because no computes Info: Ignoring donor 144 because no computes Info: Ignoring donor 212 because no computes Info: Refinement at overLoad=1.02 Info: min = 0.840928 processor 106 Info: max = 5.75315 processor 16 Info: total = 419.422 average = 1.66437 Alg7 finish time: 0.497239. Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 40 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 68 has NO moveable computes. Info: Warning: Processor 72 has NO moveable computes. Info: Warning: Processor 76 has NO moveable computes. Info: Warning: Processor 80 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 120 has NO moveable computes. Info: Warning: Processor 124 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 136 has NO moveable computes. Info: Warning: Processor 140 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 172 has NO moveable computes. Info: Warning: Processor 176 has NO moveable computes. Info: Warning: Processor 180 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 188 has NO moveable computes. Info: Warning: Processor 192 has NO moveable computes. Info: Warning: Processor 196 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 220 has NO moveable computes. Info: Warning: Processor 224 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 236 has NO moveable computes. Info: Warning: Processor 240 has NO moveable computes. Info: Warning: Processor 244 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Info: Initial time: 252 CPUs 0.833401 s/step 4.82292 days/ns 21440 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 16124.5871 -52476.4935 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: 74.8341, 1.18189/step Wall: 74.8341, 1.18189/step, 0.144453 hours remaining, 21440 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 16405.9769 -52485.0323 341.2853 -216.4685 -206.6981 240990.2116 -216.4685 -206.6981 ENERGY: 64 367.6243 1081.3871 908.7553 66.5594 -77779.1476 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 -77765.7905 6508.1069 0.0000 0.0000 16300.6173 -52478.4454 339.0936 -221.3802 -202.7416 240990.2116 -221.3802 -202.7416 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 16243.1326 -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 16179.9245 -52481.2885 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 16088.3219 -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 16114.6420 -52477.4851 335.2249 151.2445 155.4819 240990.2116 151.2445 155.4819 ENERGY: 73 373.9709 1144.6233 918.4848 62.7975 -77665.9366 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 16245.7311 -52481.8494 337.9518 148.9934 154.2106 240990.2116 148.9934 154.2106 ENERGY: 75 391.8254 1098.5707 914.3014 64.4260 -77755.9527 6516.0865 0.0000 0.0000 16288.5203 -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 -52481.3170 338.8924 61.4426 76.9981 240990.2116 61.4426 76.9981 ENERGY: 78 354.0164 1190.6869 913.4468 60.8373 -77769.3956 6502.8016 0.0000 0.0000 16267.5886 -52480.0181 338.4065 24.1871 36.4396 240990.2116 24.1871 36.4396 ENERGY: 79 360.3642 1181.0095 912.4009 61.1297 -77733.0987 6488.8558 0.0000 0.0000 16250.0519 -52479.2867 338.0417 -10.5291 -1.7790 240990.2116 -10.5291 -1.7790 TIMING: 80 CPU: 86.5881, 0.5877/step Wall: 86.5881, 0.5877/step, 0.068565 hours remaining, 21440 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 -77686.7047 6473.9131 0.0000 0.0000 16246.4230 -52480.3175 337.9662 -33.0158 -25.0678 240990.2116 -33.0158 -25.0678 ENERGY: 81 350.0885 1132.5899 910.9702 63.3034 -77639.1062 6459.4713 0.0000 0.0000 16240.5309 -52482.1521 337.8437 -40.5944 -30.5881 240990.2116 -40.5944 -30.5881 ENERGY: 82 345.8916 1141.1383 910.7603 64.2087 -77597.6832 6446.1512 0.0000 0.0000 16207.6007 -52481.9324 337.1586 -39.4440 -27.2920 240990.2116 -39.4440 -27.2920 ENERGY: 83 361.4232 1166.4831 910.1695 64.3293 -77567.3889 6434.0028 0.0000 0.0000 16152.2859 -52478.6952 336.0079 -35.7208 -23.5011 240990.2116 -35.7208 -23.5011 ENERGY: 84 384.3488 1177.1163 908.6416 63.4113 -77550.9614 6422.3095 0.0000 0.0000 16119.6120 -52475.5221 335.3282 -27.1224 -17.2085 240990.2116 -27.1224 -17.2085 ENERGY: 85 389.9491 1153.4708 906.2096 61.8402 -77549.1824 6409.5793 0.0000 0.0000 16151.6832 -52476.4502 335.9954 -10.5026 -2.8185 240990.2116 -10.5026 -2.8185 ENERGY: 86 373.7536 1112.8915 903.5110 60.4957 -77560.5544 6395.3271 0.0000 0.0000 16233.1964 -52481.3791 337.6911 8.3569 16.4132 240990.2116 8.3569 16.4132 ENERGY: 87 358.4862 1097.9401 901.1518 60.0866 -77580.6909 6382.0644 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: 89 384.1403 1190.2533 896.6126 61.5171 -77617.2855 6368.0799 0.0000 0.0000 16238.2726 -52478.4098 337.7967 9.0560 22.0632 240990.2116 9.0560 22.0632 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 -77609.9841 6367.2689 0.0000 0.0000 16225.7011 -52479.1283 337.5352 22.6965 27.5769 240990.2116 22.6965 27.5769 ENERGY: 92 367.4011 1165.3616 888.8625 60.0937 -77592.4688 6371.5633 0.0000 0.0000 16256.5053 -52482.6813 338.1760 35.2634 41.2413 240990.2116 35.2634 41.2413 ENERGY: 93 370.0706 1142.2204 889.7331 58.6549 -77575.7852 6380.5875 0.0000 0.0000 16251.8710 -52482.6477 338.0796 40.2314 50.2633 240990.2116 40.2314 50.2633 ENERGY: 94 384.3570 1148.0777 892.7759 58.0451 -77567.6241 6393.8371 0.0000 0.0000 16211.1926 -52479.3388 337.2333 37.3863 50.1394 240990.2116 37.3863 50.1394 ENERGY: 95 393.2111 1158.3765 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 6422.5286 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 -77607.1881 6434.1154 0.0000 0.0000 16223.5908 -52481.5089 337.4913 -15.3697 -8.0637 240990.2116 -15.3697 -8.0637 ENERGY: 98 400.6824 1086.3940 904.3276 68.3806 -77626.2540 6443.3701 0.0000 0.0000 16240.1557 -52482.9436 337.8358 -57.4697 -47.2069 240990.2116 -57.4697 -47.2069 ENERGY: 99 408.0284 1103.1540 906.1156 70.5378 -77638.3332 6451.2853 0.0000 0.0000 16217.8072 -52481.4049 337.3709 -97.1733 -82.6806 240990.2116 -97.1733 -82.6806 Load balancing step 1 starting at 128.618976 in 0 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 2104 Info: Balancing from 0 = 1.02 to 235=3.37 dCurOverload=3.36791 max=13.0379 avg=3.87122 Info: Ignoring donor 55 because no computes Info: Ignoring donor 251 because no computes Info: Ignoring donor 123 because no computes Info: Ignoring donor 125 because no computes Info: Ignoring donor 84 because no computes Info: Ignoring donor 231 because no computes Info: Ignoring donor 3 because no computes Info: Ignoring donor 96 because no computes Info: Ignoring donor 175 because no computes Info: Ignoring donor 204 because no computes Info: Ignoring donor 0 because no computes Info: Ignoring donor 36 because no computes Info: Ignoring donor 176 because no computes Info: Ignoring donor 112 because no computes Info: Ignoring donor 239 because no computes Info: Ignoring donor 8 because no computes Info: Ignoring donor 60 because no computes Info: Ignoring donor 16 because no computes Info: Ignoring donor 248 because no computes Info: Ignoring donor 52 because no computes Info: Ignoring donor 200 because no computes Info: Ignoring donor 196 because no computes Info: Ignoring donor 24 because no computes Info: Ignoring donor 47 because no computes Info: Ignoring donor 120 because no computes Info: Ignoring donor 2 because no computes Info: Ignoring donor 64 because no computes Info: Ignoring donor 63 because no computes Info: Ignoring donor 40 because no computes Info: Ignoring donor 220 because no computes Info: Ignoring donor 71 because no computes Info: Ignoring donor 247 because no computes Info: Ignoring donor 216 because no computes Info: Ignoring donor 56 because no computes Info: Ignoring donor 232 because no computes Info: Ignoring donor 156 because no computes Info: Ignoring donor 128 because no computes Info: Ignoring donor 224 because no computes Info: Ignoring donor 88 because no computes Info: Ignoring donor 51 because no computes Info: Ignoring donor 191 because no computes Info: Ignoring donor 48 because no computes Info: Ignoring donor 12 because no computes Info: Ignoring donor 68 because no computes Info: Ignoring donor 20 because no computes Info: Ignoring donor 92 because no computes Info: Ignoring donor 75 because no computes Info: Ignoring donor 243 because no computes Info: Ignoring donor 76 because no computes Info: Ignoring donor 80 because no computes Info: Ignoring donor 108 because no computes Info: Ignoring donor 67 because no computes Info: Ignoring donor 104 because no computes Info: Ignoring donor 119 because no computes Info: Ignoring donor 236 because no computes Info: Ignoring donor 59 because no computes Info: Ignoring donor 148 because no computes Info: Ignoring donor 100 because no computes Info: Ignoring donor 115 because no computes Info: Ignoring donor 131 because no computes Info: Ignoring donor 111 because no computes Info: Ignoring donor 28 because no computes Info: Ignoring donor 235 because no computes Info: Ignoring donor 160 because no computes Info: Ignoring donor 152 because no computes Info: Ignoring donor 211 because no computes Info: Ignoring donor 11 because no computes Info: Ignoring donor 144 because no computes Info: Ignoring donor 195 because no computes Info: Ignoring donor 7 because no computes Info: Ignoring donor 228 because no computes Info: Ignoring donor 171 because no computes Info: Ignoring donor 208 because no computes Info: Ignoring donor 212 because no computes Info: Ignoring donor 187 because no computes Info: Ignoring donor 116 because no computes Info: Ignoring donor 32 because no computes Info: Ignoring donor 172 because no computes Info: Ignoring donor 44 because no computes Info: Ignoring donor 107 because no computes Info: Ignoring donor 180 because no computes Info: Ignoring donor 124 because no computes Info: Ignoring donor 83 because no computes Info: Ignoring donor 4 because no computes Info: Ignoring donor 244 because no computes Info: Ignoring donor 184 because no computes Info: Ignoring donor 227 because no computes Info: Ignoring donor 188 because no computes Info: Ignoring donor 127 because no computes Info: Ignoring donor 132 because no computes Info: Ignoring donor 168 because no computes Info: Ignoring donor 164 because no computes Info: Ignoring donor 199 because no computes Info: Ignoring donor 179 because no computes Info: Ignoring donor 147 because no computes Info: Ignoring donor 183 because no computes Info: Ignoring donor 192 because no computes Info: Ignoring donor 240 because no computes Info: Refinement at overLoad=1.02 Info: min = 1.10742 processor 101 Info: max = 11.098 processor 55 Info: total = 975.548 average = 3.87122 Info: Warning: Processor 0 has NO moveable computes. Info: Warning: Processor 2 has NO moveable computes. Info: Warning: Processor 3 has NO moveable computes. Info: Warning: Processor 4 has NO moveable computes. Info: Warning: Processor 7 has NO moveable computes. Info: Warning: Processor 8 has NO moveable computes. Info: Warning: Processor 11 has NO moveable computes. Info: Warning: Processor 12 has NO moveable computes. Info: Warning: Processor 16 has NO moveable computes. Info: Warning: Processor 20 has NO moveable computes. Info: Warning: Processor 24 has NO moveable computes. Info: Warning: Processor 28 has NO moveable computes. Info: Warning: Processor 32 has NO moveable computes. Info: Warning: Processor 36 has NO moveable computes. Info: Warning: Processor 40 has NO moveable computes. Info: Warning: Processor 44 has NO moveable computes. Info: Warning: Processor 47 has NO moveable computes. Info: Warning: Processor 48 has NO moveable computes. Info: Warning: Processor 51 has NO moveable computes. Info: Warning: Processor 52 has NO moveable computes. Info: Warning: Processor 55 has NO moveable computes. Info: Warning: Processor 56 has NO moveable computes. Info: Warning: Processor 59 has NO moveable computes. Info: Warning: Processor 60 has NO moveable computes. Info: Warning: Processor 63 has NO moveable computes. Info: Warning: Processor 64 has NO moveable computes. Info: Warning: Processor 67 has NO moveable computes. Info: Warning: Processor 68 has NO moveable computes. Info: Warning: Processor 71 has NO moveable computes. Info: Warning: Processor 75 has NO moveable computes. Info: Warning: Processor 76 has NO moveable computes. Info: Warning: Processor 80 has NO moveable computes. Info: Warning: Processor 83 has NO moveable computes. Info: Warning: Processor 84 has NO moveable computes. Info: Warning: Processor 88 has NO moveable computes. Info: Warning: Processor 92 has NO moveable computes. Info: Warning: Processor 96 has NO moveable computes. Info: Warning: Processor 100 has NO moveable computes. Info: Warning: Processor 104 has NO moveable computes. Info: Warning: Processor 107 has NO moveable computes. Info: Warning: Processor 108 has NO moveable computes. Info: Warning: Processor 111 has NO moveable computes. Info: Warning: Processor 112 has NO moveable computes. Info: Warning: Processor 115 has NO moveable computes. Info: Warning: Processor 116 has NO moveable computes. Info: Warning: Processor 119 has NO moveable computes. Info: Warning: Processor 120 has NO moveable computes. Info: Warning: Processor 123 has NO moveable computes. Info: Warning: Processor 124 has NO moveable computes. Info: Warning: Processor 125 has NO moveable computes. Info: Warning: Processor 127 has NO moveable computes. Info: Warning: Processor 128 has NO moveable computes. Info: Warning: Processor 131 has NO moveable computes. Info: Warning: Processor 132 has NO moveable computes. Info: Warning: Processor 139 has NO moveable computes. Info: Warning: Processor 144 has NO moveable computes. Info: Warning: Processor 147 has NO moveable computes. Info: Warning: Processor 148 has NO moveable computes. Info: Warning: Processor 152 has NO moveable computes. Info: Warning: Processor 155 has NO moveable computes. Info: Warning: Processor 156 has NO moveable computes. Info: Warning: Processor 160 has NO moveable computes. Info: Warning: Processor 164 has NO moveable computes. Info: Warning: Processor 168 has NO moveable computes. Info: Warning: Processor 171 has NO moveable computes. Info: Warning: Processor 172 has NO moveable computes. Info: Warning: Processor 175 has NO moveable computes. Info: Warning: Processor 176 has NO moveable computes. Info: Warning: Processor 179 has NO moveable computes. Info: Warning: Processor 180 has NO moveable computes. Info: Warning: Processor 183 has NO moveable computes. Info: Warning: Processor 184 has NO moveable computes. Info: Warning: Processor 187 has NO moveable computes. Info: Warning: Processor 188 has NO moveable computes. Info: Warning: Processor 191 has NO moveable computes. Info: Warning: Processor 192 has NO moveable computes. Info: Warning: Processor 195 has NO moveable computes. Info: Warning: Processor 196 has NO moveable computes. Info: Warning: Processor 199 has NO moveable computes. Info: Warning: Processor 200 has NO moveable computes. Info: Warning: Processor 204 has NO moveable computes. Info: Warning: Processor 208 has NO moveable computes. Info: Warning: Processor 211 has NO moveable computes. Info: Warning: Processor 212 has NO moveable computes. Info: Warning: Processor 215 has NO moveable computes. Info: Warning: Processor 216 has NO moveable computes. Info: Warning: Processor 220 has NO moveable computes. Info: Warning: Processor 224 has NO moveable computes. Info: Warning: Processor 227 has NO moveable computes. Info: Warning: Processor 228 has NO moveable computes. Info: Warning: Processor 231 has NO moveable computes. Info: Warning: Processor 232 has NO moveable computes. Info: Warning: Processor 235 has NO moveable computes. Info: Warning: Processor 236 has NO moveable computes. Info: Warning: Processor 239 has NO moveable computes. Info: Warning: Processor 240 has NO moveable computes. Info: Warning: Processor 243 has NO moveable computes. Info: Warning: Processor 244 has NO moveable computes. Info: Warning: Processor 247 has NO moveable computes. Info: Warning: Processor 248 has NO moveable computes. Info: Warning: Processor 251 has NO moveable computes. Info: Removing unused proxy 23 on Pe(15). Info: Removing unused proxy 52 on Pe(15). Info: Removing unused proxy 4 on Pe(15). Info: Removing unused proxy 12 on Pe(47). Info: Removing unused proxy 63 on Pe(47). Info: Removing unused proxy 3 on Pe(47). Info: Removing unused proxy 11 on Pe(47). Info: Removing unused proxy 27 on Pe(47). Info: Removing unused proxy 16 on Pe(66). Info: Removing unused proxy 22 on Pe(87). Info: Removing unused proxy 10 on Pe(87). Info: Removing unused proxy 38 on Pe(103). Info: Removing unused proxy 35 on Pe(141). Info: Removing unused proxy 22 on Pe(143). Info: Removing unused proxy 43 on Pe(143). Info: Removing unused proxy 12 on Pe(51). Info: Removing unused proxy 13 on Pe(51). Info: Removing unused proxy 9 on Pe(51). Info: Removing unused proxy 50 on Pe(51). Info: Removing unused proxy 0 on Pe(63). Info: Removing unused proxy 15 on Pe(63). Info: Removing unused proxy 19 on Pe(63). Info: Removing unused proxy 16 on Pe(63). Info: Removing unused proxy 21 on Pe(63). Info: Removing unused proxy 8 on Pe(167). Info: Removing unused proxy 32 on Pe(207). Info: Removing unused proxy 12 on Pe(125). Info: Removing unused proxy 26 on Pe(125). Info: Removing unused proxy 31 on Pe(125). Info: Removing unused proxy 13 on Pe(125). Info: Removing unused proxy 37 on Pe(125). Info: Removing unused proxy 1 on Pe(83). Info: Removing unused proxy 21 on Pe(83). Info: Removing unused proxy 29 on Pe(83). Info: Removing unused proxy 54 on Pe(83). Info: Removing unused proxy 20 on Pe(107). Info: Removing unused proxy 22 on Pe(107). Info: Removing unused proxy 27 on Pe(107). Info: Removing unused proxy 41 on Pe(107). Info: Removing unused proxy 40 on Pe(107). Info: Removing unused proxy 3 on Pe(67). Info: Removing unused proxy 22 on Pe(67). Info: Removing unused proxy 16 on Pe(67). Info: Removing unused proxy 17 on Pe(67). Info: Removing unused proxy 47 on Pe(67). Info: Removing unused proxy 39 on Pe(67). Info: Removing unused proxy 9 on Pe(83). Info: Removing unused proxy 47 on Pe(127). Info: Removing unused proxy 51 on Pe(127). Info: Removing unused proxy 60 on Pe(127). Info: Removing unused proxy 32 on Pe(127). Info: Removing unused proxy 35 on Pe(127). Info: Removing unused proxy 2 on Pe(147). Info: Removing unused proxy 24 on Pe(147). Info: Removing unused proxy 21 on Pe(147). Info: Removing unused proxy 37 on Pe(147). Info: Removing unused proxy 35 on Pe(183). Info: Removing unused proxy 48 on Pe(183). Info: Removing unused proxy 7 on Pe(183). Info: Removing unused proxy 22 on Pe(183). Info: Removing unused proxy 46 on Pe(183). Info: Removing unused proxy 41 on Pe(183). Info: Removing unused proxy 19 on Pe(75). Info: Removing unused proxy 23 on Pe(75). Info: Removing unused proxy 46 on Pe(75). Info: Removing unused proxy 40 on Pe(75). Info: Removing unused proxy 49 on Pe(75). Info: Removing unused proxy 11 on Pe(243). Info: Removing unused proxy 58 on Pe(243). Info: Removing unused proxy 62 on Pe(243). Info: Removing unused proxy 41 on Pe(243). Info: Removing unused proxy 61 on Pe(243). Info: Removing unused proxy 44 on Pe(243). Info: Removing unused proxy 51 on Pe(243). Info: Removing unused proxy 27 on Pe(123). Info: Removing unused proxy 3 on Pe(123). Info: Removing unused proxy 31 on Pe(123). Info: Removing unused proxy 4 on Pe(123). Info: Removing unused proxy 11 on Pe(123). Info: Removing unused proxy 47 on Pe(123). Info: Removing unused proxy 33 on Pe(131). Info: Removing unused proxy 15 on Pe(131). Info: Removing unused proxy 31 on Pe(131). Info: Removing unused proxy 44 on Pe(131). Info: Removing unused proxy 53 on Pe(131). Info: Removing unused proxy 28 on Pe(111). Info: Removing unused proxy 32 on Pe(111). Info: Removing unused proxy 25 on Pe(111). Info: Removing unused proxy 53 on Pe(111). Info: Removing unused proxy 31 on Pe(55). Info: Removing unused proxy 13 on Pe(55). Info: Removing unused proxy 57 on Pe(55). Info: Removing unused proxy 62 on Pe(55). Info: Removing unused proxy 14 on Pe(55). Info: Removing unused proxy 17 on Pe(55). Info: Removing unused proxy 1 on Pe(187). Info: Removing unused proxy 43 on Pe(187). Info: Removing unused proxy 47 on Pe(187). Info: Removing unused proxy 28 on Pe(187). Info: Removing unused proxy 1 on Pe(71). Info: Removing unused proxy 13 on Pe(71). Info: Removing unused proxy 2 on Pe(71). Info: Removing unused proxy 18 on Pe(71). Info: Removing unused proxy 14 on Pe(71). Info: Removing unused proxy 25 on Pe(115). Info: Removing unused proxy 29 on Pe(115). Info: Removing unused proxy 2 on Pe(115). Info: Removing unused proxy 21 on Pe(115). Info: Removing unused proxy 41 on Pe(115). Info: Removing unused proxy 48 on Pe(191). Info: Removing unused proxy 52 on Pe(191). Info: Removing unused proxy 63 on Pe(191). Info: Removing unused proxy 62 on Pe(191). Info: Removing unused proxy 36 on Pe(155). Info: Removing unused proxy 41 on Pe(155). Info: Removing unused proxy 48 on Pe(155). Info: Removing unused proxy 39 on Pe(155). Info: Removing unused proxy 0 on Pe(211). Info: Removing unused proxy 38 on Pe(211). Info: Removing unused proxy 53 on Pe(211). Info: Removing unused proxy 43 on Pe(211). Info: Removing unused proxy 52 on Pe(211). Info: Removing unused proxy 10 on Pe(251). Info: Removing unused proxy 26 on Pe(251). Info: Removing unused proxy 17 on Pe(251). 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Info: Removing unused proxy 49 on Pe(195). Info: Removing unused proxy 50 on Pe(195). Info: Removing unused proxy 5 on Pe(227). Info: Removing unused proxy 9 on Pe(227). Info: Removing unused proxy 57 on Pe(227). Info: Removing unused proxy 26 on Pe(227). Info: Removing unused proxy 52 on Pe(227). Info: Removing unused proxy 62 on Pe(227). Info: Removing unused proxy 10 on Pe(231). Info: Removing unused proxy 29 on Pe(231). Info: Removing unused proxy 58 on Pe(231). Info: Removing unused proxy 0 on Pe(231). Info: Removing unused proxy 16 on Pe(7). Info: Removing unused proxy 1 on Pe(7). Info: Removing unused proxy 62 on Pe(7). Info: Removing unused proxy 2 on Pe(7). Info: Removing unused proxy 22 on Pe(7). Info: Removing unused proxy 15 on Pe(7). Info: Removing unused proxy 18 on Pe(139). Info: Removing unused proxy 35 on Pe(139). Info: Removing unused proxy 38 on Pe(139). Info: Removing unused proxy 44 on Pe(139). Info: Removing unused proxy 62 on Pe(139). Info: Removing unused proxy 45 on Pe(179). Info: Removing unused proxy 61 on Pe(179). Info: Removing unused proxy 40 on Pe(179). Info: Removing unused proxy 2 on Pe(11). Info: Removing unused proxy 49 on Pe(11). Info: Removing unused proxy 55 on Pe(11). Info: Removing unused proxy 3 on Pe(11). Info: Removing unused proxy 62 on Pe(199). Info: Removing unused proxy 6 on Pe(199). Info: Removing unused proxy 50 on Pe(199). Info: Removing unused proxy 55 on Pe(199). Info: Removing unused proxy 43 on Pe(199). Info: Removing unused proxy 23 on Pe(11). Info: Removing unused proxy 35 on Pe(11). Info: Removing unused proxy 6 on Pe(215). Info: Removing unused proxy 53 on Pe(215). Info: Removing unused proxy 54 on Pe(215). Info: Removing unused proxy 58 on Pe(215). Info: Removing unused proxy 34 on Pe(215). Info: Removing unused proxy 49 on Pe(239). Info: Removing unused proxy 60 on Pe(239). Info: Removing unused proxy 62 on Pe(239). Info: Removing unused proxy 9 on Pe(239). TIMING: 100 CPU: 93.1908, 0.330137/step Wall: 93.1908, 0.330137/step, 0.0366819 hours remaining, 21440 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 1144.1338 907.5462 71.1370 -77639.6393 6458.3864 0.0000 0.0000 16176.7828 -52479.2282 336.5175 -118.2227 -102.7768 240990.2116 -118.2227 -102.7768 ENERGY: 101 390.3782 1170.8959 908.0078 70.1539 -77628.5270 6463.3493 0.0000 0.0000 16146.8104 -52478.9314 335.8940 -120.7441 -108.6591 240990.2116 -120.7441 -108.6591 ENERGY: 102 390.1598 1162.7634 907.4942 67.6798 -77605.9101 6464.3259 0.0000 0.0000 16133.3722 -52480.1148 335.6145 -118.4224 -110.4663 240990.2116 -118.4224 -110.4663 ENERGY: 103 406.1703 1135.1633 906.7384 64.0336 -77575.0016 6460.5856 0.0000 0.0000 16121.4898 -52480.8206 335.3673 -121.0432 -113.6106 240990.2116 -121.0432 -113.6106 ENERGY: 104 421.0318 1117.8193 906.4043 60.0598 -77539.5199 6452.8823 0.0000 0.0000 16100.7748 -52480.5476 334.9364 -123.4267 -112.8311 240990.2116 -123.4267 -112.8311 ENERGY: 105 418.1715 1124.8818 906.4506 56.9238 -77501.9863 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 -77463.7274 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 -77426.1688 6407.9754 0.0000 0.0000 16017.7258 -52479.1766 333.2088 -93.0228 -79.8239 240990.2116 -93.0228 -79.8239 ENERGY: 108 400.1473 1163.9694 904.6623 57.0503 -77392.2873 6384.9924 0.0000 0.0000 16003.2965 -52478.1691 332.9086 -90.5147 -80.1987 240990.2116 -90.5147 -80.1987 ENERGY: 109 400.7821 1152.9023 903.9049 58.8021 -77366.4677 6359.3773 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 16042.0033 -52479.6580 333.7138 -83.6153 -73.5985 240990.2116 -83.6153 -73.5985 ENERGY: 111 369.7257 1152.5013 905.6580 61.3239 -77353.0388 6309.9845 0.0000 0.0000 16073.2136 -52480.6319 334.3630 -69.8288 -59.0422 240990.2116 -69.8288 -59.0422 ENERGY: 112 366.9599 1164.5221 907.1502 61.8940 -77365.8191 6291.3227 0.0000 0.0000 16094.2135 -52479.7567 334.7999 -54.6198 -45.3232 240990.2116 -54.6198 -45.3232 ENERGY: 113 378.8595 1164.9401 907.2799 62.2919 -77387.2199 6277.9620 0.0000 0.0000 16117.5980 -52478.2885 335.2863 -42.1854 -36.6226 240990.2116 -42.1854 -36.6226 ENERGY: 114 386.5697 1146.7218 905.2278 62.8819 -77411.7065 6268.8409 0.0000 0.0000 16162.6888 -52478.7758 336.2243 -33.8518 -31.1138 240990.2116 -33.8518 -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 -77446.0960 6254.6193 0.0000 0.0000 16260.9118 -52483.5366 338.2676 -47.0006 -39.5586 240990.2116 -47.0006 -39.5586 ENERGY: 117 365.7420 1143.7609 891.1431 66.6794 -77447.6930 6247.9541 0.0000 0.0000 16249.7779 -52482.6355 338.0360 -77.0481 -65.4044 240990.2116 -77.0481 -65.4044 ENERGY: 118 383.0216 1176.1204 887.7301 67.4874 -77437.5360 6242.2407 0.0000 0.0000 16201.3832 -52479.5526 337.0293 -115.6404 -102.3016 240990.2116 -115.6404 -102.3016 ENERGY: 119 397.8241 1192.1032 886.7907 67.6124 -77416.8843 6237.2764 0.0000 0.0000 16157.5723 -52477.7054 336.1179 -150.1808 -137.4704 240990.2116 -150.1808 -137.4704 TIMING: 120 CPU: 95.4469, 0.112805/step Wall: 95.4469, 0.112805/step, 0.0119072 hours remaining, 21440 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 -77387.9651 6233.1637 0.0000 0.0000 16143.4564 -52478.9773 335.8243 -172.2817 -160.5636 240990.2116 -172.2817 -160.5636 ENERGY: 121 383.5133 1156.5061 892.7405 66.7459 -77353.9896 6230.7961 0.0000 0.0000 16142.2843 -52481.4033 335.7999 -182.8332 -170.3516 240990.2116 -182.8332 -170.3516 ENERGY: 122 378.0209 1142.1668 897.6717 66.5848 -77319.3215 6231.0717 0.0000 0.0000 16122.2244 -52481.5812 335.3826 -183.9320 -169.7055 240990.2116 -183.9320 -169.7055 ENERGY: 123 382.2993 1144.2158 901.8284 67.0067 -77289.3612 6234.5612 0.0000 0.0000 16080.1768 -52479.2730 334.5079 -171.6146 -156.8209 240990.2116 -171.6146 -156.8209 ENERGY: 124 384.3770 1147.3990 904.2976 68.0359 -77268.8002 6240.9908 0.0000 0.0000 16046.3197 -52477.3802 333.8036 -138.3047 -126.1117 240990.2116 -138.3047 -126.1117 ENERGY: 125 377.2536 1136.2657 905.1206 69.6033 -77260.0833 6248.4002 0.0000 0.0000 16045.1299 -52478.3099 333.7788 -87.6861 -79.4321 240990.2116 -87.6861 -79.4321 ENERGY: 126 370.1747 1116.4586 905.0240 71.5605 -77262.3795 6254.3155 0.0000 0.0000 16064.0604 -52480.7859 334.1726 -34.6473 -28.9589 240990.2116 -34.6473 -28.9589 ENERGY: 127 374.9232 1108.5996 905.0172 73.4825 -77271.8351 6257.7624 0.0000 0.0000 16070.4102 -52481.6400 334.3047 6.8042 13.2256 240990.2116 6.8042 13.2256 ENERGY: 128 387.7811 1122.4290 905.8694 74.6649 -77282.6265 6258.8159 0.0000 0.0000 16052.9958 -52480.0703 333.9425 35.6664 44.3461 240990.2116 35.6664 44.3461 ENERGY: 129 393.4511 1145.2910 907.6788 74.5162 -77289.1947 6257.0567 0.0000 0.0000 16032.8167 -52478.3841 333.5227 57.1924 66.8432 240990.2116 57.1924 66.8432 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 -77288.2703 6252.0165 0.0000 0.0000 16032.7906 -52478.6824 333.5221 70.4172 79.6181 240990.2116 70.4172 79.6181 ENERGY: 131 373.8563 1149.9006 911.3046 70.6237 -77279.9621 6244.6804 0.0000 0.0000 16049.3128 -52480.2836 333.8658 67.3622 76.3262 240990.2116 67.3622 76.3262 ENERGY: 132 372.1116 1137.5783 911.4625 67.9504 -77267.3055 6236.9245 0.0000 0.0000 16060.2268 -52481.0515 334.0929 41.2552 51.7221 240990.2116 41.2552 51.7221 ENERGY: 133 379.0374 1136.9525 910.1800 65.3146 -77254.6055 6229.6938 0.0000 0.0000 16053.0508 -52480.3764 333.9436 -5.3033 7.8543 240990.2116 -5.3033 7.8543 ENERGY: 134 382.8930 1153.0154 907.9342 63.0076 -77245.0460 6223.0386 0.0000 0.0000 16035.9460 -52479.2112 333.5878 -60.6318 -46.1280 240990.2116 -60.6318 -46.1280 ENERGY: 135 378.2728 1172.6783 905.6860 61.4504 -77239.2795 6217.3869 0.0000 0.0000 16025.1762 -52478.6289 333.3637 -112.9664 -100.1676 240990.2116 -112.9664 -100.1676 ENERGY: 136 372.4811 1175.0996 904.6113 61.0074 -77235.4600 6213.6074 0.0000 0.0000 16029.7690 -52478.8843 333.4593 -155.7200 -147.1268 240990.2116 -155.7200 -147.1268 ENERGY: 137 373.8480 1152.4110 905.4608 61.8584 -77231.0380 6211.6384 0.0000 0.0000 16045.9884 -52479.8331 333.7967 -187.4502 -182.3988 240990.2116 -187.4502 -182.3988 ENERGY: 138 379.8109 1121.4810 907.9229 64.0641 -77224.3396 6210.0655 0.0000 0.0000 16060.1612 -52480.8340 334.0915 -206.4380 -201.6953 240990.2116 -206.4380 -201.6953 ENERGY: 139 381.0781 1109.5249 910.6593 67.3459 -77215.5190 6207.5951 0.0000 0.0000 16058.3226 -52480.9931 334.0533 -209.5476 -202.1995 240990.2116 -209.5476 -202.1995 TIMING: 140 CPU: 96.9851, 0.0769106/step Wall: 96.9851, 0.0769106/step, 0.00769106 hours remaining, 21440 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 912.0816 70.6689 -77206.3573 6204.3606 0.0000 0.0000 16038.9671 -52479.9327 333.6506 -195.0888 -185.2423 240990.2116 -195.0888 -185.2423 ENERGY: 141 368.8372 1148.9801 911.1694 72.5098 -77198.9067 6201.0667 0.0000 0.0000 16017.8984 -52478.4450 333.2123 -166.8226 -156.9572 240990.2116 -166.8226 -156.9572 ENERGY: 142 370.3914 1151.1328 907.9695 71.9309 -77193.5507 6197.7063 0.0000 0.0000 16016.3430 -52478.0768 333.1800 -132.2592 -124.1571 240990.2116 -132.2592 -124.1571 ENERGY: 143 377.2257 1125.5157 903.7119 69.2987 -77188.3512 6194.2696 0.0000 0.0000 16038.6220 -52479.7075 333.6434 -96.9322 -88.7553 240990.2116 -96.9322 -88.7553 ENERGY: 144 380.8140 1097.1222 900.1394 65.9257 -77179.5079 6191.6727 0.0000 0.0000 16061.7558 -52482.0782 334.1247 -59.7182 -47.8794 240990.2116 -59.7182 -47.8794 ENERGY: 145 378.4061 1095.6875 898.4336 63.1949 -77162.6899 6190.8490 0.0000 0.0000 16053.3036 -52482.8152 333.9489 -17.3708 -0.9150 240990.2116 -17.3708 -0.9150 ENERGY: 146 376.8638 1121.6075 898.7195 61.9498 -77134.7552 6191.3618 0.0000 0.0000 16003.1737 -52481.0791 332.9060 29.2379 47.0325 240990.2116 29.2379 47.0325 ENERGY: 147 382.8582 1145.7270 900.3333 62.3050 -77095.8260 6191.1482 0.0000 0.0000 15934.7865 -52478.6678 331.4834 73.3094 88.3067 240990.2116 73.3094 88.3067 ENERGY: 148 393.1000 1143.6978 902.3949 63.6910 -77050.4284 6187.8895 0.0000 0.0000 15881.8569 -52477.7984 330.3823 107.7104 117.8054 240990.2116 107.7104 117.8054 ENERGY: 149 398.3394 1122.8259 904.1516 65.2070 -77006.9824 6180.9465 0.0000 0.0000 15856.5000 -52479.0121 329.8549 125.7312 132.9573 240990.2116 125.7312 132.9573 Info: Benchmark time: 252 CPUs 0.0908466 s/step 0.525733 days/ns 21440 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 395.2448 1112.3126 905.0230 66.2387 -76974.5712 6172.4097 0.0000 0.0000 15842.9946 -52480.3478 329.5739 124.2927 131.7520 240990.2116 124.2927 131.7520 ENERGY: 151 389.6069 1130.0802 904.6694 66.7008 -76959.8450 6165.4048 0.0000 0.0000 15823.5866 -52479.7963 329.1702 102.1329 111.0894 240990.2116 102.1329 111.0894 ENERGY: 152 387.3080 1162.1924 903.2429 66.6913 -76964.1802 6161.0460 0.0000 0.0000 15805.8656 -52477.8339 328.8015 60.9467 69.7883 240990.2116 60.9467 69.7883 ENERGY: 153 386.5977 1176.6567 901.6016 66.1807 -76982.4484 6158.3046 0.0000 0.0000 15816.0214 -52477.0856 329.0128 5.9508 13.0198 240990.2116 5.9508 13.0198 ENERGY: 154 382.3049 1156.7564 900.9305 65.1308 -77004.0318 6155.8979 0.0000 0.0000 15863.9717 -52479.0395 330.0103 -53.7141 -47.2841 240990.2116 -53.7141 -47.2841 ENERGY: 155 375.1716 1118.3407 901.9644 63.7773 -77017.4327 6153.2677 0.0000 0.0000 15922.6398 -52482.2713 331.2307 -107.0192 -98.1016 240990.2116 -107.0192 -98.1016 ENERGY: 156 372.4201 1094.0922 904.6232 62.6321 -77015.5642 6150.0219 0.0000 0.0000 15948.0784 -52483.6964 331.7599 -143.4887 -130.3488 240990.2116 -143.4887 -130.3488 ENERGY: 157 378.1529 1102.4214 908.1665 62.1256 -76998.6219 6145.2081 0.0000 0.0000 15920.4912 -52482.0561 331.1860 -156.6307 -140.7758 240990.2116 -156.6307 -140.7758 ENERGY: 158 386.7474 1131.8989 911.6473 62.3172 -76972.2559 6138.4959 0.0000 0.0000 15862.0535 -52479.0957 329.9704 -143.1651 -128.7015 240990.2116 -143.1651 -128.7015 ENERGY: 159 388.8474 1156.0480 914.4443 63.0021 -76943.9916 6130.7673 0.0000 0.0000 15813.3599 -52477.5224 328.9574 -106.0437 -95.8099 240990.2116 -106.0437 -95.8099 TIMING: 160 CPU: 98.4909, 0.0752907/step Wall: 98.4909, 0.0752907/step, 0.00711079 hours remaining, 21440 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 916.5407 63.9694 -76920.6102 6122.9054 0.0000 0.0000 15796.7967 -52478.0750 328.6129 -55.5195 -49.4846 240990.2116 -55.5195 -49.4846 ENERGY: 161 374.0470 1149.5150 918.3703 65.1002 -76906.5952 6114.9962 0.0000 0.0000 15804.9643 -52479.6021 328.7828 -6.2348 -1.6078 240990.2116 -6.2348 -1.6078 ENERGY: 162 370.0997 1141.3069 920.4357 66.3067 -76903.0077 6108.2242 0.0000 0.0000 15816.0688 -52480.5657 329.0138 32.6521 39.1179 240990.2116 32.6521 39.1179 ENERGY: 163 368.8307 1147.4113 922.8554 67.4091 -76906.6752 6104.1866 0.0000 0.0000 15815.6516 -52480.3306 329.0051 60.2280 70.1812 240990.2116 60.2280 70.1812 ENERGY: 164 364.7323 1165.6751 925.1246 68.0713 -76910.7849 6101.9410 0.0000 0.0000 15805.5853 -52479.6554 328.7957 77.9546 90.5641 240990.2116 77.9546 90.5641 ENERGY: 165 358.0178 1182.6301 926.5002 67.9665 -76907.8996 6098.9172 0.0000 0.0000 15794.3755 -52479.4922 328.5625 84.5149 98.3786 240990.2116 84.5149 98.3786 ENERGY: 166 355.9637 1186.8156 926.5640 67.0366 -76894.1149 6093.6777 0.0000 0.0000 15784.2559 -52479.8014 328.3520 78.4778 92.7413 240990.2116 78.4778 92.7413 ENERGY: 167 363.4021 1179.2822 925.2652 65.4622 -76871.5841 6086.8845 0.0000 0.0000 15771.5765 -52479.7114 328.0882 62.0196 76.3377 240990.2116 62.0196 76.3377 ENERGY: 168 375.2132 1171.1375 922.6968 63.4666 -76847.5569 6079.1648 0.0000 0.0000 15756.8044 -52479.0737 327.7809 39.0833 52.7330 240990.2116 39.0833 52.7330 ENERGY: 169 381.5812 1171.8293 919.2173 61.4260 -76830.6324 6071.1131 0.0000 0.0000 15746.9715 -52478.4942 327.5764 12.0745 23.4976 240990.2116 12.0745 23.4976 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 -76826.4484 6063.9857 0.0000 0.0000 15749.9372 -52478.1581 327.6381 -20.2805 -12.7281 240990.2116 -20.2805 -12.7281 ENERGY: 171 373.3626 1182.1859 913.1687 60.4385 -76835.8778 6057.9952 0.0000 0.0000 15770.5195 -52478.2075 328.0662 -63.5938 -59.8871 240990.2116 -63.5938 -59.8871 ENERGY: 172 370.1281 1170.9935 912.2312 62.6458 -76855.3008 6051.8829 0.0000 0.0000 15808.7029 -52478.7164 328.8606 -119.7797 -118.0607 240990.2116 -119.7797 -118.0607 ENERGY: 173 369.2006 1149.3893 912.7473 66.0093 -76879.1610 6045.2343 0.0000 0.0000 15856.6930 -52479.8871 329.8589 -181.9945 -178.5760 240990.2116 -181.9945 -178.5760 ENERGY: 174 367.4402 1132.3120 914.0313 69.1655 -76902.1013 6039.6920 0.0000 0.0000 15898.5060 -52480.9543 330.7287 -234.6578 -226.6339 240990.2116 -234.6578 -226.6339 ENERGY: 175 365.3735 1132.3478 915.2553 70.7597 -76920.9211 6036.1221 0.0000 0.0000 15920.2380 -52480.8248 331.1808 -265.2191 -252.7490 240990.2116 -265.2191 -252.7490 ENERGY: 176 366.4961 1144.5555 915.8550 70.0120 -76935.1803 6033.8501 0.0000 0.0000 15925.0351 -52479.3765 331.2806 -269.0423 -255.2595 240990.2116 -269.0423 -255.2595 ENERGY: 177 370.7600 1149.1159 915.7604 67.1824 -76946.5319 6032.2459 0.0000 0.0000 15933.3377 -52478.1296 331.4533 -246.5502 -235.0880 240990.2116 -246.5502 -235.0880 ENERGY: 178 373.0415 1134.8173 915.4389 63.6697 -76957.4067 6030.5566 0.0000 0.0000 15961.0662 -52478.8164 332.0301 -204.0360 -195.3042 240990.2116 -204.0360 -195.3042 ENERGY: 179 369.7472 1116.3364 915.4238 61.3444 -76970.0458 6027.7940 0.0000 0.0000 15998.6269 -52480.7732 332.8114 -151.3061 -143.4823 240990.2116 -151.3061 -143.4823 TIMING: 180 CPU: 100.008, 0.0758302/step Wall: 100.008, 0.0758302/step, 0.00674047 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 363.9163 1119.8275 915.6639 61.4045 -76986.1849 6023.5510 0.0000 0.0000 16020.2039 -52481.6177 333.2603 -99.4872 -90.8874 240990.2116 -99.4872 -90.8874 ENERGY: 181 361.0527 1152.1587 915.5984 63.6881 -77006.3449 6018.8924 0.0000 0.0000 16014.5958 -52480.3589 333.1436 -55.4471 -46.5789 240990.2116 -55.4471 -46.5789 ENERGY: 182 361.6685 1192.4469 914.6905 66.9463 -77028.9999 6016.0863 0.0000 0.0000 15998.5972 -52478.5642 332.8108 -19.4170 -11.6584 240990.2116 -19.4170 -11.6584 ENERGY: 183 361.3456 1215.0503 912.9857 69.7029 -77050.5558 6016.8688 0.0000 0.0000 15996.1675 -52478.4351 332.7603 11.6768 18.4466 240990.2116 11.6768 18.4466 ENERGY: 184 357.9244 1213.8907 911.5371 71.0391 -77066.3244 6021.9831 0.0000 0.0000 16009.9746 -52479.9754 333.0475 41.0440 48.7452 240990.2116 41.0440 48.7452 ENERGY: 185 354.9525 1202.1096 911.9250 70.8395 -77073.1008 6031.7316 0.0000 0.0000 16020.3408 -52481.2020 333.2631 70.4308 81.2776 240990.2116 70.4308 81.2776 ENERGY: 186 356.0980 1193.5239 914.9729 69.5392 -77071.4952 6045.6835 0.0000 0.0000 16010.9826 -52480.6951 333.0685 101.0226 114.9903 240990.2116 101.0226 114.9903 ENERGY: 187 358.9044 1188.7024 920.1218 67.8151 -77066.0014 6062.4361 0.0000 0.0000 15988.8664 -52479.1554 332.6084 133.2226 147.9334 240990.2116 133.2226 147.9334 ENERGY: 188 358.0004 1179.9501 925.8148 66.3853 -77062.6008 6079.1602 0.0000 0.0000 15974.7046 -52478.5854 332.3138 162.5816 175.6054 240990.2116 162.5816 175.6054 ENERGY: 189 353.8468 1167.2168 930.0914 65.7368 -77065.0179 6092.1860 0.0000 0.0000 15976.1918 -52479.7483 332.3447 178.6901 189.2258 240990.2116 178.6901 189.2258 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 353.6211 1161.7450 931.1086 65.8598 -77072.2802 6099.8287 0.0000 0.0000 15979.3083 -52480.8086 332.4096 172.4744 181.7917 240990.2116 172.4744 181.7917 ENERGY: 191 361.4166 1169.2998 927.7942 66.3022 -77079.1757 6102.7426 0.0000 0.0000 15971.5768 -52480.0436 332.2487 144.6615 153.5492 240990.2116 144.6615 153.5492 ENERGY: 192 371.1870 1177.4995 920.6039 66.5639 -77079.7390 6102.2730 0.0000 0.0000 15962.9737 -52478.6380 332.0698 103.5163 111.6078 240990.2116 103.5163 111.6078 ENERGY: 193 373.5378 1169.7110 911.7113 66.5020 -77071.6828 6100.2197 0.0000 0.0000 15971.0933 -52478.9078 332.2387 58.1539 65.5271 240990.2116 58.1539 65.5271 ENERGY: 194 368.2436 1148.3410 904.1577 66.3840 -77058.2673 6098.5944 0.0000 0.0000 15991.7041 -52480.8426 332.6674 13.3001 21.6096 240990.2116 13.3001 21.6096 ENERGY: 195 365.0143 1134.9833 900.3674 66.5103 -77046.9954 6099.2581 0.0000 0.0000 15998.9649 -52481.8971 332.8185 -28.5100 -17.7576 240990.2116 -28.5100 -17.7576 ENERGY: 196 370.4652 1144.2017 901.0113 66.8101 -77046.0333 6103.8105 0.0000 0.0000 15979.4951 -52480.2395 332.4135 -60.6779 -48.0770 240990.2116 -60.6779 -48.0770 ENERGY: 197 379.4611 1163.4586 904.9244 66.8513 -77060.5346 6112.8109 0.0000 0.0000 15955.4056 -52477.6228 331.9123 -73.5691 -61.5426 240990.2116 -73.5691 -61.5426 ENERGY: 198 383.6359 1166.1435 909.8713 66.1996 -77089.9973 6124.9963 0.0000 0.0000 15961.9839 -52477.1668 332.0492 -63.1171 -53.8713 240990.2116 -63.1171 -53.8713 ENERGY: 199 384.4051 1142.3635 913.5888 64.8132 -77128.7301 6137.6897 0.0000 0.0000 16006.4456 -52479.4243 332.9741 -38.1297 -31.6659 240990.2116 -38.1297 -31.6659 TIMING: 200 CPU: 101.548, 0.0770276/step Wall: 101.548, 0.0770276/step, 0.00641897 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 390.1993 1111.1031 914.6516 63.2268 -77168.7033 6148.2469 0.0000 0.0000 16059.3939 -52481.8817 334.0756 -14.6276 -8.9119 240990.2116 -14.6276 -8.9119 ENERGY: 201 400.9377 1101.3188 912.9916 62.3041 -77202.4117 6155.2719 0.0000 0.0000 16087.3809 -52482.2068 334.6578 -2.2889 5.0433 240990.2116 -2.2889 5.0433 ENERGY: 202 403.2702 1123.9634 909.8637 62.6888 -77224.3411 6158.4249 0.0000 0.0000 16085.3484 -52480.7818 334.6155 1.8034 11.7824 240990.2116 1.8034 11.7824 ENERGY: 203 386.6003 1163.6891 907.1385 64.4396 -77231.8263 6157.5533 0.0000 0.0000 16072.7130 -52479.6925 334.3526 5.7447 16.9805 240990.2116 5.7447 16.9805 ENERGY: 204 359.5317 1195.7300 906.3949 67.0150 -77225.6728 6152.3650 0.0000 0.0000 16064.5840 -52480.0522 334.1835 9.8481 20.7858 240990.2116 9.8481 20.7858 ENERGY: 205 343.0066 1207.9903 908.2055 69.4963 -77209.6382 6143.1572 0.0000 0.0000 16057.0249 -52480.7573 334.0263 9.6296 19.9201 240990.2116 9.6296 19.9201 ENERGY: 206 347.1009 1206.0259 911.7568 71.0242 -77189.2775 6132.0124 0.0000 0.0000 16040.9892 -52480.3682 333.6927 7.1337 17.5744 240990.2116 7.1337 17.5744 ENERGY: 207 360.6413 1200.5082 915.2520 71.2842 -77169.6824 6121.6656 0.0000 0.0000 16021.0890 -52479.2422 333.2787 14.4885 25.3866 240990.2116 14.4885 25.3866 ENERGY: 208 366.0273 1196.7460 916.9451 70.6640 -77153.6772 6113.2509 0.0000 0.0000 16011.0480 -52478.9959 333.0698 41.3487 52.5940 240990.2116 41.3487 52.5940 ENERGY: 209 359.3569 1195.8679 916.0517 69.9177 -77141.2715 6106.2753 0.0000 0.0000 16013.9594 -52479.8427 333.1304 84.8233 96.2622 240990.2116 84.8233 96.2622 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 351.2649 1197.7756 913.1178 69.6664 -77130.6321 6099.5609 0.0000 0.0000 16018.7991 -52480.4475 333.2311 130.6873 142.6745 240990.2116 130.6873 142.6745 ENERGY: 211 350.9441 1199.8595 909.5629 70.1596 -77119.6598 6091.7302 0.0000 0.0000 16017.4066 -52479.9969 333.2021 164.8528 177.4136 240990.2116 164.8528 177.4136 ENERGY: 212 356.3214 1197.6603 906.6456 71.2355 -77107.7636 6081.5595 0.0000 0.0000 16014.9967 -52479.3447 333.1520 179.5171 191.8286 240990.2116 179.5171 191.8286 ENERGY: 213 361.0868 1190.6835 904.7111 72.2670 -77096.8591 6069.0245 0.0000 0.0000 16019.6231 -52479.4632 333.2482 170.5051 181.6372 240990.2116 170.5051 181.6372 ENERGY: 214 364.5247 1185.5840 903.2880 72.3373 -77090.9713 6055.6255 0.0000 0.0000 16029.7692 -52479.8427 333.4593 133.9676 143.7686 240990.2116 133.9676 143.7686 ENERGY: 215 368.9878 1189.6599 901.7420 70.8692 -77094.6946 6043.4649 0.0000 0.0000 16040.6011 -52479.3698 333.6846 69.9582 78.2218 240990.2116 69.9582 78.2218 ENERGY: 216 371.7169 1200.0161 899.8310 68.1834 -77110.8897 6034.2648 0.0000 0.0000 16058.6161 -52478.2614 334.0594 -13.7377 -6.9863 240990.2116 -13.7377 -6.9863 ENERGY: 217 367.0691 1203.2233 897.7709 65.3887 -77138.3140 6028.5361 0.0000 0.0000 16098.0266 -52478.2995 334.8792 -102.7501 -97.3136 240990.2116 -102.7501 -97.3136 ENERGY: 218 357.3549 1189.9256 896.0396 63.7736 -77170.5259 6025.9401 0.0000 0.0000 16157.1781 -52480.3140 336.1097 -184.4033 -179.2249 240990.2116 -184.4033 -179.2249 ENERGY: 219 354.1566 1166.8919 895.1781 64.1849 -77197.4042 6026.1621 0.0000 0.0000 16208.1887 -52482.6420 337.1709 -251.1279 -244.0523 240990.2116 -251.1279 -244.0523 TIMING: 220 CPU: 103.09, 0.0770906/step Wall: 103.09, 0.0770906/step, 0.00599593 hours remaining, 21440 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 1151.4293 895.5502 66.6403 -77209.6725 6029.6016 0.0000 0.0000 16219.0609 -52482.9952 337.3970 -295.6535 -284.8328 240990.2116 -295.6535 -284.8328 ENERGY: 221 379.5944 1153.9483 897.0371 70.2287 -77203.4284 6036.6498 0.0000 0.0000 16184.9563 -52481.0138 336.6876 -308.7792 -294.0612 240990.2116 -308.7792 -294.0612 ENERGY: 222 385.5475 1166.9605 899.0068 73.4809 -77182.4111 6046.0925 0.0000 0.0000 16132.5380 -52478.7848 335.5971 -286.4303 -270.0520 240990.2116 -286.4303 -270.0520 ENERGY: 223 380.9795 1173.7604 900.7119 75.2184 -77156.9897 6055.5817 0.0000 0.0000 16092.5983 -52478.1394 334.7663 -238.4559 -223.4766 240990.2116 -238.4559 -223.4766 ENERGY: 224 378.9530 1167.4384 901.6562 75.2261 -77140.5166 6063.0247 0.0000 0.0000 16075.6885 -52478.5297 334.4145 -186.1853 -174.6771 240990.2116 -186.1853 -174.6771 ENERGY: 225 388.2174 1155.8900 901.7247 74.1262 -77143.8624 6067.3823 0.0000 0.0000 16078.0552 -52478.4666 334.4638 -149.6464 -141.2089 240990.2116 -149.6464 -141.2089 ENERGY: 226 400.8997 1148.0954 901.2496 72.7007 -77170.3998 6069.5182 0.0000 0.0000 16099.7726 -52478.1636 334.9155 -133.8974 -127.8555 240990.2116 -133.8974 -127.8555 ENERGY: 227 404.3099 1143.6538 900.9612 71.4469 -77214.0618 6071.3759 0.0000 0.0000 16143.3830 -52478.9310 335.8227 -134.5974 -129.7754 240990.2116 -134.5974 -129.7754 ENERGY: 228 399.7167 1138.2488 901.5627 70.6161 -77262.6451 6073.7994 0.0000 0.0000 16197.9401 -52480.7613 336.9577 -148.9103 -143.9981 240990.2116 -148.9103 -143.9981 ENERGY: 229 400.4990 1132.2493 903.1851 70.3376 -77303.9403 6076.4655 0.0000 0.0000 16239.3096 -52481.8941 337.8182 -177.4996 -170.6669 240990.2116 -177.4996 -170.6669 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 411.6463 1128.8471 905.3576 70.6022 -77330.7933 6080.0490 0.0000 0.0000 16253.2444 -52481.0467 338.1081 -212.9870 -203.3328 240990.2116 -212.9870 -203.3328 ENERGY: 231 420.1823 1127.0988 907.4909 71.2411 -77343.0348 6086.3510 0.0000 0.0000 16251.2139 -52479.4567 338.0659 -238.9471 -226.9750 240990.2116 -238.9471 -226.9750 ENERGY: 232 411.8105 1123.6944 909.3804 72.0694 -77346.3679 6096.4219 0.0000 0.0000 16253.5257 -52479.4655 338.1140 -242.9727 -229.9033 240990.2116 -242.9727 -229.9033 ENERGY: 233 391.6491 1121.0631 911.3492 73.0066 -77349.0888 6110.4566 0.0000 0.0000 16260.7172 -52480.8469 338.2636 -226.1421 -213.2305 240990.2116 -226.1421 -213.2305 ENERGY: 234 379.5497 1125.7072 913.8359 73.8386 -77358.3065 6128.2507 0.0000 0.0000 16255.8258 -52481.2987 338.1618 -199.1037 -187.1684 240990.2116 -199.1037 -187.1684 ENERGY: 235 385.2698 1138.2130 916.7665 73.9768 -77377.2264 6149.5403 0.0000 0.0000 16233.5148 -52479.9452 337.6977 -168.3720 -158.2169 240990.2116 -168.3720 -158.2169 ENERGY: 236 396.9222 1151.0230 919.4487 72.8390 -77404.3884 6173.7738 0.0000 0.0000 16211.8876 -52478.4941 337.2478 -131.2845 -123.0382 240990.2116 -131.2845 -123.0382 ENERGY: 237 397.7067 1156.5477 921.0546 70.4807 -77434.9950 6199.9835 0.0000 0.0000 16210.4378 -52478.7840 337.2176 -83.1606 -75.7744 240990.2116 -83.1606 -75.7744 ENERGY: 238 387.5028 1152.7589 921.1038 67.6410 -77462.8770 6227.3273 0.0000 0.0000 16226.2490 -52480.2940 337.5466 -24.3537 -16.6291 240990.2116 -24.3537 -16.6291 ENERGY: 239 380.8450 1141.6774 919.6312 65.2365 -77482.3783 6254.7857 0.0000 0.0000 16238.7763 -52481.4261 337.8072 39.0403 48.1114 240990.2116 39.0403 48.1114 TIMING: 240 CPU: 104.618, 0.0763979/step Wall: 104.618, 0.076398/step, 0.00551763 hours remaining, 21440 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 1129.3812 917.1603 63.9321 -77489.6848 6280.6091 0.0000 0.0000 16230.9475 -52481.5422 337.6443 101.3147 112.9273 240990.2116 101.3147 112.9273 ENERGY: 241 395.5109 1125.3815 914.6452 63.9919 -77484.1472 6303.1611 0.0000 0.0000 16200.5889 -52480.8677 337.0128 162.6802 177.1512 240990.2116 162.6802 177.1512 ENERGY: 242 398.1038 1133.6866 913.1335 65.2538 -77469.4790 6321.3273 0.0000 0.0000 16158.1568 -52479.8172 336.1301 224.1681 239.8517 240990.2116 224.1681 239.8517 ENERGY: 243 394.8725 1147.3580 913.0191 67.1773 -77454.1790 6334.3048 0.0000 0.0000 16118.4248 -52479.0225 335.3035 279.2171 293.6241 240990.2116 279.2171 293.6241 ENERGY: 244 394.1431 1158.4267 913.7204 69.0100 -77449.2659 6342.8198 0.0000 0.0000 16092.4388 -52478.7071 334.7630 318.5430 330.3976 240990.2116 318.5430 330.3976 ENERGY: 245 396.6700 1168.3933 914.2736 70.1197 -77463.9959 6350.2891 0.0000 0.0000 16085.8105 -52478.4397 334.6251 341.8332 351.1722 240990.2116 341.8332 351.1722 ENERGY: 246 394.5063 1181.4190 914.0528 70.3414 -77501.6963 6360.2808 0.0000 0.0000 16102.7854 -52478.3105 334.9782 355.8572 362.8812 240990.2116 355.8572 362.8812 ENERGY: 247 385.1864 1192.3188 912.8970 70.0080 -77557.7218 6373.5171 0.0000 0.0000 16144.8282 -52478.9662 335.8528 364.3918 368.7571 240990.2116 364.3918 368.7571 ENERGY: 248 378.3226 1190.9214 910.8861 69.5843 -77620.8910 6387.9315 0.0000 0.0000 16202.8673 -52480.3778 337.0602 363.7073 365.7609 240990.2116 363.7073 365.7609 ENERGY: 249 382.7667 1175.0627 908.4562 69.2487 -77676.4595 6401.0578 0.0000 0.0000 16258.2588 -52481.6085 338.2124 350.9955 353.5886 240990.2116 350.9955 353.5886 Info: Benchmark time: 252 CPUs 0.076586 s/step 0.443206 days/ns 21440 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 392.4083 1153.2634 906.6089 68.8105 -77710.0489 6412.6097 0.0000 0.0000 16294.0556 -52482.2925 338.9571 335.8137 342.3510 240990.2116 335.8137 342.3510 ENERGY: 251 392.8454 1137.8403 906.4051 67.9793 -77712.1853 6423.9654 0.0000 0.0000 16300.3689 -52482.7809 339.0884 332.8597 345.7984 240990.2116 332.8597 345.7984 ENERGY: 252 381.7603 1137.2144 908.1273 66.7341 -77682.6989 6435.2652 0.0000 0.0000 16270.7858 -52482.8117 338.4730 346.4603 365.0317 240990.2116 346.4603 365.0317 ENERGY: 253 373.9127 1149.0625 910.9760 65.4554 -77631.7694 6444.0881 0.0000 0.0000 16207.0103 -52481.2643 337.1463 364.0060 384.1893 240990.2116 364.0060 384.1893 ENERGY: 254 381.3254 1159.0185 913.4873 64.6365 -77576.4036 6447.3912 0.0000 0.0000 16132.2161 -52478.3287 335.5904 367.5186 384.5729 240990.2116 367.5186 384.5729 ENERGY: 255 395.2173 1152.9582 914.3719 64.4821 -77533.8789 6444.1938 0.0000 0.0000 16086.1804 -52476.4752 334.6328 348.5171 360.4185 240990.2116 348.5171 360.4185 ENERGY: 256 396.1368 1134.0154 913.2371 64.8209 -77515.0646 6435.9597 0.0000 0.0000 16093.2654 -52477.6293 334.7802 311.8328 319.7734 240990.2116 311.8328 319.7734 ENERGY: 257 380.2884 1122.0129 910.6422 65.2937 -77521.4586 6425.4299 0.0000 0.0000 16137.2141 -52480.5774 335.6944 265.6799 272.5774 240990.2116 265.6799 272.5774 ENERGY: 258 366.4596 1131.4708 907.6929 65.5310 -77545.9959 6414.7433 0.0000 0.0000 16178.0432 -52482.0551 336.5438 216.6513 223.8163 240990.2116 216.6513 223.8163 ENERGY: 259 373.3055 1153.9637 905.5706 65.2829 -77577.0706 6403.5739 0.0000 0.0000 16194.5560 -52480.8181 336.8873 170.0098 177.1107 240990.2116 170.0098 177.1107 TIMING: 260 CPU: 106.149, 0.0765789/step Wall: 106.149, 0.0765789/step, 0.00510526 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 396.4452 1166.8498 905.0164 64.5096 -77602.9782 6389.3059 0.0000 0.0000 16201.9601 -52478.8912 337.0413 134.6326 141.3084 240990.2116 134.6326 141.3084 ENERGY: 261 414.5927 1157.2689 905.9270 63.4171 -77615.5109 6369.8391 0.0000 0.0000 16225.5449 -52478.9212 337.5319 121.2902 128.6489 240990.2116 121.2902 128.6489 ENERGY: 262 415.2961 1134.4709 907.4546 62.5179 -77612.1767 6346.5434 0.0000 0.0000 16264.8710 -52481.0229 338.3500 135.4796 145.1966 240990.2116 135.4796 145.1966 ENERGY: 263 406.5931 1120.2278 908.6806 62.4609 -77595.9230 6323.0519 0.0000 0.0000 16292.1947 -52482.7140 338.9184 170.8757 183.6170 240990.2116 170.8757 183.6170 ENERGY: 264 402.1952 1129.0234 909.1113 63.5055 -77573.1204 6302.2050 0.0000 0.0000 16285.1527 -52481.9273 338.7719 212.8808 227.2996 240990.2116 212.8808 227.2996 ENERGY: 265 403.0050 1155.3105 908.6461 65.2797 -77550.8595 6284.9613 0.0000 0.0000 16254.1369 -52479.5199 338.1267 248.4272 261.7552 240990.2116 248.4272 261.7552 ENERGY: 266 399.3748 1179.5923 907.5324 67.1706 -77534.5892 6271.1298 0.0000 0.0000 16231.6377 -52478.1517 337.6587 269.9929 280.5455 240990.2116 269.9929 280.5455 ENERGY: 267 387.6899 1188.0672 906.2441 68.7370 -77526.9468 6260.6481 0.0000 0.0000 16236.5696 -52478.9910 337.7612 274.3412 282.5678 240990.2116 274.3412 282.5678 ENERGY: 268 375.8786 1183.2627 905.0461 69.7291 -77527.0076 6254.0729 0.0000 0.0000 16258.5071 -52480.5111 338.2176 262.3687 270.1525 240990.2116 262.3687 270.1525 ENERGY: 269 370.9479 1175.4305 903.6978 69.9793 -77530.4732 6252.2127 0.0000 0.0000 16277.2609 -52480.9440 338.6077 242.3646 250.9141 240990.2116 242.3646 250.9141 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 369.0703 1170.0440 901.7097 69.3817 -77531.1703 6255.0290 0.0000 0.0000 16285.1834 -52480.7522 338.7725 226.4756 235.9737 240990.2116 226.4756 235.9737 ENERGY: 271 363.9571 1166.8591 898.8982 67.9991 -77523.1967 6260.6802 0.0000 0.0000 16283.8189 -52480.9841 338.7442 221.8281 232.7278 240990.2116 221.8281 232.7278 ENERGY: 272 359.6800 1164.1840 895.6763 66.2522 -77504.1182 6265.8752 0.0000 0.0000 16271.2047 -52481.2458 338.4817 226.0784 237.8310 240990.2116 226.0784 237.8310 ENERGY: 273 366.2857 1159.0095 892.8996 64.9446 -77476.7770 6267.6857 0.0000 0.0000 16245.3214 -52480.6305 337.9433 229.2991 240.9036 240990.2116 229.2991 240.9036 ENERGY: 274 383.4290 1148.8281 891.5666 64.9569 -77448.2537 6265.5796 0.0000 0.0000 16214.3505 -52479.5430 337.2990 223.9372 234.6784 240990.2116 223.9372 234.6784 ENERGY: 275 396.7254 1137.1910 892.3780 66.7207 -77426.2801 6261.3489 0.0000 0.0000 16192.8788 -52479.0373 336.8524 210.4772 220.5773 240990.2116 210.4772 220.5773 ENERGY: 276 394.1927 1131.8310 895.2600 69.8566 -77415.8972 6257.5317 0.0000 0.0000 16187.6804 -52479.5449 336.7442 193.5609 203.5032 240990.2116 193.5609 203.5032 ENERGY: 277 381.4537 1135.2271 899.4092 73.3747 -77417.3286 6256.3352 0.0000 0.0000 16190.9899 -52480.5388 336.8131 176.2756 185.7509 240990.2116 176.2756 185.7509 ENERGY: 278 374.6606 1142.6286 903.8416 76.2357 -77425.8584 6259.1843 0.0000 0.0000 16188.3033 -52481.0044 336.7572 159.7723 168.9637 240990.2116 159.7723 168.9637 ENERGY: 279 380.0428 1147.8127 907.9303 77.7139 -77433.5493 6266.0985 0.0000 0.0000 16173.5425 -52480.4087 336.4501 150.5292 160.0532 240990.2116 150.5292 160.0532 TIMING: 280 CPU: 107.834, 0.0842294/step Wall: 107.834, 0.0842294/step, 0.00514735 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 387.9083 1145.7763 911.5336 77.4887 -77433.0002 6275.7934 0.0000 0.0000 16154.8586 -52479.6412 336.0615 160.1402 170.5064 240990.2116 160.1402 170.5064 ENERGY: 281 388.4042 1135.0074 914.6249 75.6566 -77421.6133 6286.2573 0.0000 0.0000 16141.8444 -52479.8185 335.7907 194.9591 206.1268 240990.2116 194.9591 206.1268 ENERGY: 282 385.0201 1121.7319 916.9239 72.6240 -77403.5019 6295.1658 0.0000 0.0000 16131.5432 -52480.4933 335.5764 247.5593 258.7052 240990.2116 247.5593 258.7052 ENERGY: 283 386.8727 1116.7668 918.0516 68.9350 -77386.9509 6300.7186 0.0000 0.0000 16115.3989 -52480.2073 335.2406 301.0522 311.2861 240990.2116 301.0522 311.2861 ENERGY: 284 393.0048 1124.0510 917.9776 65.1936 -77379.7033 6302.8302 0.0000 0.0000 16097.8371 -52478.8090 334.8753 342.1366 350.7762 240990.2116 342.1366 350.7762 ENERGY: 285 392.5177 1136.4132 917.1486 62.0417 -77385.4445 6302.6317 0.0000 0.0000 16096.5253 -52478.1662 334.8480 365.3659 372.4150 240990.2116 365.3659 372.4150 ENERGY: 286 380.6788 1146.6327 916.0410 60.0717 -77402.7160 6301.2213 0.0000 0.0000 16118.5552 -52479.5154 335.3063 367.8037 374.5020 240990.2116 367.8037 374.5020 ENERGY: 287 368.0522 1156.6774 914.8186 59.6070 -77425.3990 6298.8396 0.0000 0.0000 16146.1289 -52481.2753 335.8799 347.0509 354.5968 240990.2116 347.0509 354.5968 ENERGY: 288 368.6678 1170.4812 913.4720 60.4961 -77444.8919 6294.6782 0.0000 0.0000 16155.7175 -52481.3790 336.0793 303.7691 312.8234 240990.2116 303.7691 312.8234 ENERGY: 289 382.3207 1183.7296 912.0144 62.1651 -77452.9001 6287.5062 0.0000 0.0000 16145.0441 -52480.1200 335.8573 248.0637 258.1564 240990.2116 248.0637 258.1564 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 395.0413 1188.8308 910.5083 63.8917 -77445.1772 6277.2846 0.0000 0.0000 16130.1725 -52479.4480 335.5479 196.0640 207.0674 240990.2116 196.0640 207.0674 ENERGY: 291 396.9262 1186.0749 909.0536 65.1448 -77424.0941 6265.7989 0.0000 0.0000 16121.1866 -52479.9091 335.3610 161.1928 173.4519 240990.2116 161.1928 173.4519 ENERGY: 292 393.1262 1182.1639 907.7913 65.8526 -77398.0043 6254.7137 0.0000 0.0000 16114.1838 -52480.1727 335.2153 145.3927 158.4035 240990.2116 145.3927 158.4035 ENERGY: 293 394.7254 1179.9780 906.7949 66.3630 -77378.0339 6244.0299 0.0000 0.0000 16106.6515 -52479.4914 335.0586 138.7062 150.7205 240990.2116 138.7062 150.7205 ENERGY: 294 404.1683 1177.0382 905.8795 67.0980 -77373.5866 6233.0416 0.0000 0.0000 16107.6069 -52478.7541 335.0785 127.8544 137.5030 240990.2116 127.8544 137.5030 ENERGY: 295 414.6682 1173.0477 904.6223 68.2683 -77388.3115 6221.7229 0.0000 0.0000 16126.9887 -52478.9935 335.4817 103.5003 110.9543 240990.2116 103.5003 110.9543 ENERGY: 296 420.6543 1171.2183 902.8575 69.8430 -77417.7848 6210.6191 0.0000 0.0000 16162.6154 -52479.9772 336.2228 62.6302 69.0149 240990.2116 62.6302 69.0149 ENERGY: 297 422.3545 1173.5614 901.1182 71.6348 -77451.3660 6200.4587 0.0000 0.0000 16201.1981 -52481.0403 337.0254 8.0550 14.8815 240990.2116 8.0550 14.8815 ENERGY: 298 420.3015 1181.0322 900.3075 73.3761 -77476.7073 6192.6081 0.0000 0.0000 16227.3376 -52481.7443 337.5692 -49.8021 -41.0653 240990.2116 -49.8021 -41.0653 ENERGY: 299 412.0144 1194.7429 900.8798 74.7642 -77484.3289 6188.8786 0.0000 0.0000 16231.2263 -52481.8228 337.6501 -94.5947 -83.2363 240990.2116 -94.5947 -83.2363 TIMING: 300 CPU: 109.306, 0.0736044/step Wall: 109.306, 0.0736044/step, 0.00408913 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 397.8872 1211.5375 902.3559 75.4538 -77471.0735 6190.5300 0.0000 0.0000 16211.9227 -52481.3864 337.2485 -112.5652 -98.7802 240990.2116 -112.5652 -98.7802 ENERGY: 301 385.9461 1222.5947 903.6833 75.1177 -77440.9471 6197.8638 0.0000 0.0000 16174.9362 -52480.8052 336.4791 -98.6943 -83.9929 240990.2116 -98.6943 -83.9929 ENERGY: 302 384.8869 1221.1213 904.1495 73.6880 -77402.6909 6210.1384 0.0000 0.0000 16128.7350 -52479.9719 335.5180 -57.7190 -43.6517 240990.2116 -57.7190 -43.6517 ENERGY: 303 392.8255 1208.0049 903.9188 71.5569 -77366.3405 6225.0127 0.0000 0.0000 16086.1718 -52478.8499 334.6326 0.4349 12.7487 240990.2116 0.4349 12.7487 ENERGY: 304 397.9148 1189.7899 903.7636 69.4385 -77341.0558 6239.2123 0.0000 0.0000 16062.5280 -52478.4086 334.1407 63.2683 73.4733 240990.2116 63.2683 73.4733 ENERGY: 305 392.4045 1175.5301 904.3039 67.9731 -77333.4307 6250.5829 0.0000 0.0000 16063.5031 -52479.1331 334.1610 117.3127 125.9270 240990.2116 117.3127 125.9270 ENERGY: 306 382.4573 1172.5574 905.4357 67.4189 -77346.0034 6258.3195 0.0000 0.0000 16079.8578 -52479.9569 334.5013 149.2882 157.1493 240990.2116 149.2882 157.1493 ENERGY: 307 379.8025 1179.2697 906.5446 67.5875 -77375.9415 6261.6939 0.0000 0.0000 16101.2890 -52479.7544 334.9471 151.2721 158.6321 240990.2116 151.2721 158.6321 ENERGY: 308 385.8419 1183.9129 907.0833 67.9316 -77414.8745 6260.7232 0.0000 0.0000 16130.1526 -52479.2290 335.5475 127.3150 134.2032 240990.2116 127.3150 134.2032 ENERGY: 309 390.2397 1176.0707 906.8585 67.7784 -77451.0015 6257.1890 0.0000 0.0000 16173.1434 -52479.7218 336.4418 93.0620 100.3160 240990.2116 93.0620 100.3160 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 385.9764 1158.5752 906.0047 66.7762 -77474.3919 6252.8025 0.0000 0.0000 16222.8424 -52481.4145 337.4757 63.7809 72.5845 240990.2116 63.7809 72.5845 ENERGY: 311 379.3362 1144.4954 904.8227 65.2963 -77480.9293 6248.3245 0.0000 0.0000 16255.8249 -52482.8292 338.1618 46.3167 56.8060 240990.2116 46.3167 56.8060 ENERGY: 312 381.0156 1143.7191 903.7959 64.2784 -77472.6157 6244.9059 0.0000 0.0000 16252.3882 -52482.5127 338.0903 40.3002 52.3571 240990.2116 40.3002 52.3571 ENERGY: 313 391.6963 1153.2248 903.4312 64.4825 -77454.9292 6244.1470 0.0000 0.0000 16217.3905 -52480.5569 337.3623 46.8849 59.3744 240990.2116 46.8849 59.3744 ENERGY: 314 402.2328 1159.2101 903.8336 65.9005 -77434.8611 6246.7002 0.0000 0.0000 16178.2687 -52478.7151 336.5484 66.2970 78.0517 240990.2116 66.2970 78.0517 ENERGY: 315 406.5287 1149.5043 904.5544 67.9925 -77419.5251 6251.8701 0.0000 0.0000 16160.4864 -52478.5888 336.1785 92.8305 103.2278 240990.2116 92.8305 103.2278 ENERGY: 316 407.8020 1126.9572 904.8538 70.4026 -77414.3714 6258.2897 0.0000 0.0000 16166.1687 -52479.8974 336.2967 114.5520 124.0736 240990.2116 114.5520 124.0736 ENERGY: 317 410.4783 1109.6280 904.2207 73.2848 -77421.7682 6265.2242 0.0000 0.0000 16178.0657 -52480.8665 336.5442 121.8799 131.7062 240990.2116 121.8799 131.7062 ENERGY: 318 411.4297 1112.6405 902.7241 76.9688 -77440.3316 6273.2329 0.0000 0.0000 16182.8030 -52480.5325 336.6428 116.1116 126.6219 240990.2116 116.1116 126.6219 ENERGY: 319 404.7883 1131.7711 900.7326 81.4072 -77465.4629 6283.2301 0.0000 0.0000 16183.6491 -52479.8844 336.6604 105.9987 116.1929 240990.2116 105.9987 116.1929 TIMING: 320 CPU: 110.803, 0.0748446/step Wall: 110.803, 0.0748446/step, 0.00374223 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 393.8657 1149.7489 898.6789 85.8531 -77491.2593 6294.8049 0.0000 0.0000 16188.1407 -52480.1670 336.7538 96.6664 105.3051 240990.2116 96.6664 105.3051 ENERGY: 321 391.3016 1155.3649 897.2632 89.0152 -77512.2104 6305.6650 0.0000 0.0000 16192.6408 -52480.9596 336.8474 86.0520 93.1274 240990.2116 86.0520 93.1274 ENERGY: 322 403.8246 1151.2741 897.3243 89.7118 -77524.3317 6313.8572 0.0000 0.0000 16187.3147 -52481.0250 336.7366 73.3553 80.0461 240990.2116 73.3553 80.0461 ENERGY: 323 421.5172 1145.9339 899.2213 87.4970 -77525.7524 6319.6290 0.0000 0.0000 16171.5907 -52480.3634 336.4095 65.0378 72.9514 240990.2116 65.0378 72.9514 ENERGY: 324 428.1542 1144.7079 902.3267 82.6931 -77516.9928 6324.4578 0.0000 0.0000 16154.6478 -52480.0053 336.0571 69.3605 79.1769 240990.2116 69.3605 79.1769 ENERGY: 325 419.9298 1148.2554 905.1850 76.1340 -77500.7941 6328.5226 0.0000 0.0000 16142.6410 -52480.1263 335.8073 84.3143 95.5241 240990.2116 84.3143 95.5241 ENERGY: 326 407.3243 1153.1158 906.3832 69.1217 -77481.4232 6330.1000 0.0000 0.0000 16135.3488 -52480.0294 335.6556 96.3393 108.1442 240990.2116 96.3393 108.1442 ENERGY: 327 399.5042 1152.8400 905.5749 63.2543 -77463.2689 6327.9833 0.0000 0.0000 16134.4567 -52479.6554 335.6370 93.6625 105.3552 240990.2116 93.6625 105.3552 ENERGY: 328 394.9941 1143.6020 903.6513 59.7791 -77449.2800 6323.1913 0.0000 0.0000 16144.1657 -52479.8965 335.8390 74.8987 86.3638 240990.2116 74.8987 86.3638 ENERGY: 329 390.1862 1130.2344 901.7450 59.0111 -77440.0141 6317.6701 0.0000 0.0000 16160.1164 -52481.0508 336.1708 44.6847 56.1569 240990.2116 44.6847 56.1569 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 389.6716 1123.1679 900.2809 60.3769 -77434.0730 6312.4292 0.0000 0.0000 16166.0866 -52482.0599 336.2950 6.4348 17.9265 240990.2116 6.4348 17.9265 ENERGY: 331 400.8070 1128.2495 899.0190 62.8531 -77429.1229 6307.7912 0.0000 0.0000 16148.8073 -52481.5960 335.9356 -35.9316 -25.1373 240990.2116 -35.9316 -25.1373 ENERGY: 332 419.7663 1141.8584 897.4657 65.2994 -77422.5900 6303.2501 0.0000 0.0000 16115.0551 -52479.8950 335.2334 -75.1002 -65.7270 240990.2116 -75.1002 -65.7270 ENERGY: 333 431.1013 1155.4318 895.0827 66.6333 -77412.3303 6297.2853 0.0000 0.0000 16088.0661 -52478.7298 334.6720 -101.7998 -93.5111 240990.2116 -101.7998 -93.5111 ENERGY: 334 425.4733 1162.3218 891.4577 66.1651 -77397.7656 6289.2141 0.0000 0.0000 16083.8659 -52479.2676 334.5846 -108.4800 -100.6426 240990.2116 -108.4800 -100.6426 ENERGY: 335 412.6438 1161.8066 886.5662 64.1174 -77380.9020 6280.2213 0.0000 0.0000 16094.8825 -52480.6641 334.8138 -95.9337 -87.5206 240990.2116 -95.9337 -87.5206 ENERGY: 336 410.0252 1158.4608 880.8421 61.7453 -77365.2283 6271.2303 0.0000 0.0000 16101.8867 -52481.0379 334.9595 -71.5771 -61.9006 240990.2116 -71.5771 -61.9006 ENERGY: 337 420.8497 1156.7290 875.0728 60.6755 -77353.8198 6261.3386 0.0000 0.0000 16099.1057 -52480.0485 334.9017 -42.5765 -31.5478 240990.2116 -42.5765 -31.5478 ENERGY: 338 431.4307 1156.6223 870.2702 61.9333 -77348.0690 6249.0361 0.0000 0.0000 16099.6221 -52479.1544 334.9124 -11.1207 0.4146 240990.2116 -11.1207 0.4146 ENERGY: 339 430.3213 1156.4418 867.2304 65.4204 -77347.9281 6233.5860 0.0000 0.0000 16115.1925 -52479.7358 335.2363 19.5031 30.8408 240990.2116 19.5031 30.8408 TIMING: 340 CPU: 112.295, 0.0746185/step Wall: 112.295, 0.0746185/step, 0.00331638 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 422.2830 1158.8187 866.0595 70.1380 -77351.6239 6214.5369 0.0000 0.0000 16138.7012 -52481.0866 335.7253 41.1216 51.8465 240990.2116 41.1216 51.8465 ENERGY: 341 419.1615 1169.5553 866.0773 74.7373 -77355.4297 6191.4664 0.0000 0.0000 16152.9737 -52481.4583 336.0222 44.5754 54.9950 240990.2116 44.5754 54.9950 ENERGY: 342 422.5205 1187.9066 866.1572 77.7930 -77354.2008 6165.2652 0.0000 0.0000 16154.3079 -52480.2504 336.0500 30.2789 40.7778 240990.2116 30.2789 40.7778 ENERGY: 343 422.5548 1202.0811 865.3838 78.0897 -77343.7271 6137.4124 0.0000 0.0000 16159.1559 -52479.0494 336.1509 6.4450 16.4194 240990.2116 6.4450 16.4194 ENERGY: 344 413.7694 1200.4119 863.5583 75.4992 -77323.3794 6108.3321 0.0000 0.0000 16182.0978 -52479.7108 336.6281 -24.4510 -15.5649 240990.2116 -24.4510 -15.5649 ENERGY: 345 404.6626 1185.8684 861.2900 71.5214 -77297.0425 6079.2061 0.0000 0.0000 16213.0101 -52481.4839 337.2712 -67.9900 -59.7828 240990.2116 -67.9900 -59.7828 ENERGY: 346 407.1580 1174.1046 859.5972 68.3331 -77271.4682 6052.7011 0.0000 0.0000 16227.5654 -52482.0089 337.5739 -128.8298 -120.2778 240990.2116 -128.8298 -120.2778 ENERGY: 347 420.3064 1177.8158 859.1964 67.2354 -77252.9409 6030.2089 0.0000 0.0000 16217.3712 -52480.8067 337.3619 -204.2947 -194.4868 240990.2116 -204.2947 -194.4868 ENERGY: 348 431.1114 1195.5805 860.1468 68.0297 -77244.6894 6012.1289 0.0000 0.0000 16198.3463 -52479.3458 336.9661 -282.4328 -271.4463 240990.2116 -282.4328 -271.4463 ENERGY: 349 430.9998 1213.5149 862.0506 69.5363 -77246.6897 5999.5311 0.0000 0.0000 16192.2225 -52478.8344 336.8387 -347.6910 -337.2735 240990.2116 -347.6910 -337.2735 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 425.0578 1217.4720 864.3438 70.4850 -77256.3918 5992.4262 0.0000 0.0000 16207.0501 -52479.5569 337.1472 -393.6999 -384.8839 240990.2116 -393.6999 -384.8839 ENERGY: 351 422.4319 1206.3408 866.4910 70.0542 -77268.3152 5989.0042 0.0000 0.0000 16233.2882 -52480.7049 337.6930 -421.2074 -413.3248 240990.2116 -421.2074 -413.3248 ENERGY: 352 422.8604 1192.3505 867.9777 68.0716 -77274.9885 5987.8505 0.0000 0.0000 16254.4952 -52481.3828 338.1341 -429.4019 -420.1662 240990.2116 -429.4019 -420.1662 ENERGY: 353 418.6959 1186.9165 868.3271 65.1849 -77269.8197 5989.2895 0.0000 0.0000 16260.0044 -52481.4013 338.2488 -412.8871 -401.1495 240990.2116 -412.8871 -401.1495 ENERGY: 354 408.6078 1188.4667 867.5904 62.7145 -77250.3758 5993.7042 0.0000 0.0000 16248.1212 -52481.1710 338.0016 -372.0432 -358.5205 240990.2116 -372.0432 -358.5205 ENERGY: 355 401.8953 1186.3396 866.6631 61.8446 -77219.6521 6000.3505 0.0000 0.0000 16221.8555 -52480.7034 337.4552 -316.7238 -303.3744 240990.2116 -316.7238 -303.3744 ENERGY: 356 406.1150 1173.8300 866.6463 62.7978 -77184.7617 6007.5172 0.0000 0.0000 16188.0670 -52479.7885 336.7523 -260.5074 -248.7326 240990.2116 -260.5074 -248.7326 ENERGY: 357 415.8286 1154.8361 867.9471 64.8235 -77154.3414 6012.7276 0.0000 0.0000 16159.3117 -52478.8667 336.1541 -212.5712 -202.4843 240990.2116 -212.5712 -202.4843 ENERGY: 358 419.4195 1139.2681 870.0252 66.8403 -77136.2845 6013.7353 0.0000 0.0000 16148.4035 -52478.5926 335.9272 -175.7114 -166.8513 240990.2116 -175.7114 -166.8513 ENERGY: 359 414.5145 1132.5949 871.9040 68.0090 -77135.7451 6010.3210 0.0000 0.0000 16159.3747 -52479.0269 336.1554 -150.2912 -142.1884 240990.2116 -150.2912 -142.1884 TIMING: 360 CPU: 113.787, 0.0745831/step Wall: 113.787, 0.0745831/step, 0.00290045 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 410.0050 1130.9062 873.0138 67.9563 -77152.7532 6004.5663 0.0000 0.0000 16186.6875 -52479.6181 336.7236 -136.1159 -128.6423 240990.2116 -136.1159 -128.6423 ENERGY: 361 412.3074 1127.1939 873.5904 66.8662 -77181.3387 5999.1359 0.0000 0.0000 16222.1764 -52480.0686 337.4618 -132.0012 -124.6756 240990.2116 -132.0012 -124.6756 ENERGY: 362 415.7224 1120.4245 874.3045 65.3796 -77211.6258 5995.9669 0.0000 0.0000 16259.2095 -52480.6184 338.2322 -133.8985 -125.4173 240990.2116 -133.8985 -125.4173 ENERGY: 363 410.4749 1115.6785 875.6844 64.2060 -77234.4334 5996.7942 0.0000 0.0000 16290.2181 -52481.3773 338.8773 -135.5147 -125.0614 240990.2116 -135.5147 -125.0614 ENERGY: 364 397.0833 1115.4996 877.8658 63.7853 -77245.0009 6003.3261 0.0000 0.0000 16305.6072 -52481.8336 339.1974 -133.5824 -121.4966 240990.2116 -133.5824 -121.4966 ENERGY: 365 387.0021 1115.8481 880.7730 64.1943 -77244.2033 6015.7695 0.0000 0.0000 16298.9475 -52481.6688 339.0589 -130.7611 -118.1497 240990.2116 -130.7611 -118.1497 ENERGY: 366 388.5729 1113.6159 884.3851 65.1772 -77237.1973 6032.4500 0.0000 0.0000 16272.0674 -52480.9289 338.4997 -130.3935 -118.2619 240990.2116 -130.3935 -118.2619 ENERGY: 367 397.0724 1113.4010 888.5441 66.2882 -77231.4632 6050.7960 0.0000 0.0000 16235.5309 -52479.8305 337.7396 -131.7451 -120.1320 240990.2116 -131.7451 -120.1320 ENERGY: 368 401.4123 1121.2807 892.5549 67.1779 -77234.8294 6068.3157 0.0000 0.0000 16205.1999 -52478.8881 337.1087 -130.1392 -119.7251 240990.2116 -130.1392 -119.7251 ENERGY: 369 398.0079 1134.9568 895.2496 67.7665 -77253.1250 6084.1523 0.0000 0.0000 16194.2064 -52478.7856 336.8800 -122.4215 -114.2265 240990.2116 -122.4215 -114.2265 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 394.0091 1146.4534 895.6263 68.0984 -77287.7073 6099.8239 0.0000 0.0000 16204.2375 -52479.4586 337.0887 -107.2769 -101.7218 240990.2116 -107.2769 -101.7218 ENERGY: 371 396.6003 1151.4224 893.5427 68.1811 -77334.3362 6117.5146 0.0000 0.0000 16226.9973 -52480.0778 337.5621 -83.3171 -79.1668 240990.2116 -83.3171 -79.1668 ENERGY: 372 402.7578 1151.1273 890.0295 68.1320 -77384.4765 6138.0141 0.0000 0.0000 16253.9700 -52480.4456 338.1232 -46.9812 -42.2507 240990.2116 -46.9812 -42.2507 ENERGY: 373 402.6843 1150.1027 886.8985 68.2961 -77428.3460 6160.4016 0.0000 0.0000 16278.7515 -52481.2113 338.6387 4.1886 11.6734 240990.2116 4.1886 11.6734 ENERGY: 374 392.3527 1153.2536 885.8069 68.9264 -77457.4017 6183.7451 0.0000 0.0000 16291.1500 -52482.1672 338.8967 70.3782 81.8791 240990.2116 70.3782 81.8791 ENERGY: 375 379.1171 1161.7745 887.3882 69.8000 -77466.5228 6207.3266 0.0000 0.0000 16278.6135 -52482.5028 338.6359 146.9436 162.0321 240990.2116 146.9436 162.0321 ENERGY: 376 373.3367 1171.5470 890.7558 70.2826 -77454.9136 6229.8360 0.0000 0.0000 16237.5147 -52481.6408 337.7809 226.3501 243.2123 240990.2116 226.3501 243.2123 ENERGY: 377 376.5196 1176.9111 893.9501 69.7739 -77427.3104 6249.7724 0.0000 0.0000 16180.3297 -52480.0536 336.5913 302.1951 318.5134 240990.2116 302.1951 318.5134 ENERGY: 378 380.3901 1176.4545 895.2431 68.1343 -77394.0193 6266.1014 0.0000 0.0000 16128.7743 -52478.9216 335.5188 369.7787 383.7495 240990.2116 369.7787 383.7495 ENERGY: 379 377.4745 1174.7288 894.1710 65.7844 -77367.5968 6278.1787 0.0000 0.0000 16098.3560 -52478.9033 334.8861 423.1881 433.8051 240990.2116 423.1881 433.8051 TIMING: 380 CPU: 115.269, 0.0741113/step Wall: 115.269, 0.0741113/step, 0.00247038 hours remaining, 21440 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 370.0591 1178.2629 891.5428 63.4720 -77357.6917 6285.8653 0.0000 0.0000 16088.7755 -52479.7141 334.6868 453.3118 460.9719 240990.2116 453.3118 460.9719 ENERGY: 381 366.9729 1189.7441 888.7933 61.9070 -77366.9726 6290.1087 0.0000 0.0000 16089.2234 -52480.2232 334.6961 454.1170 460.2935 240990.2116 454.1170 460.2935 ENERGY: 382 372.6836 1204.5045 887.1873 61.4403 -77391.5521 6292.7342