Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 miami.ks.uiuc.edu jcomer Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq0.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 201 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 34.1775 19.7324 0 Info: PERIODIC CELL BASIS 2 0 39.4648 0 Info: PERIODIC CELL BASIS 3 0 0 51 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME eq0.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME eq0.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME eq0 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME eq0.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: CONJUGATE GRADIENT MINIMIZATION ACTIVE Info: LINE MINIMIZATION GOAL = 0.0001 Info: BABY STEP SIZE = 0.01 Info: TINY STEP SIZE = 1e-06 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 48 48 96 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163402303 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB pore_all.pdb Info: STRUCTURE FILE pore_all.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS cornell.prm Info: PARAMETERS par_silicon_ions_NEW5.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 96 BONDS Info: 229 ANGLES Info: 81 DIHEDRAL Info: 31 IMPROPER Info: 0 CROSSTERM Info: 62 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 5545 ATOMS Info: 5274 BONDS Info: 7833 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1758 CONSTRAINTS Info: 16635 DEGREES OF FREEDOM Info: 3087 HYDROGEN GROUPS Info: TOTAL MASS = 60995.4 amu Info: TOTAL CHARGE = -0.00015521 e Info: ***************************** Info: Entering startup phase 0 with 8488 kB of memory in use. Info: Entering startup phase 1 with 8488 kB of memory in use. Info: Entering startup phase 2 with 8488 kB of memory in use. Info: Entering startup phase 3 with 8488 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 2 (PERIODIC) Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (0) HAS 2801 ATOMS Info: CREATING 638 COMPUTE OBJECTS Info: Entering startup phase 4 with 8616 kB of memory in use. Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 10384 kB of memory in use. Info: Entering startup phase 6 with 10384 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 10384 kB of memory in use. Info: CREATING 638 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 10824 kB of memory in use. Info: Finished startup with 11208 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1532.9367 473.3382 0.0000 0.0000 -214697.5389 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 68789.1793 99999999.9999 99999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 6.07122e+08 ENERGY: 1 3614.5647 1058.7217 0.0000 0.0000 -215595.8806 6546813.5348 0.0000 0.0000 0.0000 6335890.9406 0.0000 6335890.9406 6335890.9406 0.0000 26441647.5739 26391944.7028 68789.1793 26441647.5739 26391944.7028 ENERGY: 2 9832.9974 2684.3484 0.0000 0.0000 -214406.2997 1195959.5200 0.0000 0.0000 0.0000 994070.5662 0.0000 994070.5662 994070.5662 0.0000 4803699.4956 4850979.0472 68789.1793 4803699.4956 4850979.0472 ENERGY: 3 34251.0139 5323.7673 0.0000 0.0000 -211316.4449 99999999.9999 0.0001 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 68789.1793 99999999.9999 99999999.9999 BRACKET: 3e-06 8.33486e+09 -1.68912e+12 4.84886e+11 6.47701e+11 ENERGY: 4 17269.9237 4023.0513 0.0000 0.0000 -213338.3374 19939368.6887 0.0001 0.0000 0.0000 19747323.3263 0.0000 19747323.3263 19747323.3263 0.0000 80552473.5359 80645959.0257 68789.1793 80552473.5359 80645959.0257 BRACKET: 1.76393e-06 1.87533e+07 -1.68912e+12 4.84886e+11 7.45458e+11 ENERGY: 5 6981.8984 1962.6101 0.0000 0.0000 -214910.4915 666008.7564 0.0000 0.0000 0.0000 460042.7734 0.0000 460042.7734 460042.7734 0.0000 2664850.4909 2673874.4035 68789.1793 2664850.4909 2673874.4035 BRACKET: 1e-06 5.87585e+06 -1.68912e+12 1.51427e+11 4.84886e+11 ENERGY: 6 5512.4192 1573.1210 0.0000 0.0000 -215213.8411 960474.4488 0.0000 0.0000 0.0000 752346.1480 0.0000 752346.1480 752346.1480 0.0000 3857614.3210 3844703.0101 68789.1793 3857614.3210 3844703.0101 BRACKET: 6.18034e-07 534028 -2.19548e+11 1.51427e+11 4.84886e+11 ENERGY: 7 8002.1568 2226.8653 0.0000 0.0000 -214716.5590 736935.3488 0.0000 0.0000 0.0000 532447.8118 0.0000 532447.8118 532447.8118 0.0000 2950210.2403 2977087.3209 68789.1793 2950210.2403 2977087.3209 BRACKET: 3.81966e-07 292303 -2.19548e+11 1.51427e+11 3.28799e+11 ENERGY: 8 6394.0710 1807.9306 0.0000 0.0000 -215030.6938 702554.0740 0.0000 0.0000 0.0000 495725.3818 0.0000 495725.3818 495725.3818 0.0000 2813484.0945 2813658.0564 68789.1793 2813484.0945 2813658.0564 BRACKET: 2.36068e-07 72405 3.17022e+10 1.51427e+11 3.28799e+11 ENERGY: 9 7361.5339 2061.6028 0.0000 0.0000 -214835.4970 675684.3384 0.0000 0.0000 0.0000 470271.9781 0.0000 470271.9781 470271.9781 0.0000 2703441.7297 2718749.3016 68789.1793 2703441.7297 2718749.3016 BRACKET: 1.45898e-07 35682.6 3.17022e+10 1.51427e+11 2.19556e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 6753.5070 1902.7057 0.0000 0.0000 -214956.9677 671721.3726 0.0000 0.0000 0.0000 465420.6177 0.0000 465420.6177 465420.6177 0.0000 2688288.1994 2693721.5921 68789.1793 2688288.1994 2693721.5921 BRACKET: 9.01699e-08 10229.2 1.07844e+11 1.51427e+11 2.19556e+11 ENERGY: 11 7125.4351 2000.1258 0.0000 0.0000 -214881.7032 667050.8357 0.0000 0.0000 0.0000 461294.6933 0.0000 461294.6933 461294.6933 0.0000 2668854.8835 2680212.8156 68789.1793 2668854.8835 2680212.8156 BRACKET: 5.57281e-08 5377.84 1.07844e+11 1.51427e+11 1.7768e+11 ENERGY: 12 6894.0979 1939.6112 0.0000 0.0000 -214928.3205 667080.4541 0.0000 0.0000 0.0000 460985.8427 0.0000 460985.8427 460985.8427 0.0000 2669306.2689 2676937.1260 68789.1793 2669306.2689 2676937.1260 BRACKET: 3.44419e-08 1251.92 1.34964e+11 1.51427e+11 1.7768e+11 ENERGY: 13 7036.5098 1976.8959 0.0000 0.0000 -214899.4749 666008.1965 0.0000 0.0000 0.0000 460122.1273 0.0000 460122.1273 460122.1273 0.0000 2664771.3369 2674678.1707 68789.1793 2664771.3369 2674678.1707 BRACKET: 2.12862e-08 943.069 1.34964e+11 1.51427e+11 1.61502e+11 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 7.94201e+07 ENERGY: 14 7149.8303 1950.3252 0.0000 0.0000 -214685.9657 183696.9574 0.0001 0.0000 0.0000 -21888.8527 0.0000 -21888.8527 -21888.8527 0.0000 712772.3450 716804.2465 68789.1793 712772.3450 716804.2465 ENERGY: 15 7801.5821 2052.5056 0.0000 0.0000 -214474.3629 182035.1313 0.0001 0.0000 0.0000 -22585.1438 0.0000 -22585.1438 -22585.1438 0.0000 704892.6070 711172.2934 68789.1793 704892.6070 711172.2934 ENERGY: 16 10996.6228 2488.5454 0.0000 0.0000 -213963.0748 592525.9894 0.0002 0.0000 0.0000 392048.0830 0.0000 392048.0830 392048.0830 0.0000 2361596.5974 2389610.1671 68789.1793 2361596.5974 2389610.1671 BRACKET: 3e-06 414633 -4.95718e+10 3.52958e+10 2.23914e+11 ENERGY: 17 7411.5113 1988.2123 0.0000 0.0000 -214581.8904 173345.3405 0.0001 0.0000 0.0000 -31836.8262 0.0000 -31836.8262 -31836.8262 0.0000 670312.7167 675059.6082 68789.1793 670312.7167 675059.6082 BRACKET: 1e-06 9947.97 -4.95718e+10 2.63741e+09 3.52958e+10 ENERGY: 18 7378.8915 1983.0528 0.0000 0.0000 -214592.5955 173350.6391 0.0001 0.0000 0.0000 -31880.0119 0.0000 -31880.0119 -31880.0119 0.0000 670391.5869 675042.9736 68789.1793 670391.5869 675042.9736 BRACKET: 5.09673e-07 9991.16 -4.95718e+10 -9.67407e+08 2.63741e+09 ENERGY: 19 7387.4434 1984.3990 0.0000 0.0000 -214589.7505 173331.3936 0.0001 0.0000 0.0000 -31886.5144 0.0000 -31886.5144 -31886.5144 0.0000 670298.5183 674974.4728 68789.1793 670298.5183 674974.4728 BRACKET: 5.09673e-08 49.6881 -9.67407e+08 8.20596e+06 2.63741e+09 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 2.28818e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 7535.9483 2028.0310 0.0000 0.0000 -214568.0067 153502.1088 0.0001 0.0000 0.0000 -51501.9185 0.0000 -51501.9185 -51501.9185 0.0000 589695.0900 594212.4756 68789.1793 589695.0900 594212.4756 ENERGY: 21 7699.0743 2075.3590 0.0000 0.0000 -214544.3866 138675.4409 0.0002 0.0000 0.0000 -66094.5122 0.0000 -66094.5122 -66094.5122 0.0000 529334.9289 534089.4233 68789.1793 529334.9289 534089.4233 ENERGY: 22 8068.3346 2180.8420 0.0000 0.0000 -214492.3777 118458.3293 0.0004 0.0000 0.0000 -85784.8713 0.0000 -85784.8713 -85784.8713 0.0000 446800.1010 452525.6324 68789.1793 446800.1010 452525.6324 ENERGY: 23 8973.0063 2432.1681 0.0000 0.0000 -214373.6725 99247.0547 0.0009 0.0000 0.0000 -103721.4425 0.0000 -103721.4425 -103721.4425 0.0000 367574.7907 375906.7435 68789.1793 367574.7907 375906.7435 ENERGY: 24 11405.0748 3052.5624 0.0000 0.0000 -214097.5639 114433.9293 0.0026 0.0000 0.0000 -85205.9949 0.0000 -85205.9949 -85205.9949 0.0000 425641.3731 441952.8080 68789.1793 425641.3731 441952.8080 BRACKET: 1.2e-05 18515.4 -7.52127e+09 -2.00019e+09 7.36104e+09 ENERGY: 25 9464.7206 2564.7295 0.0000 0.0000 -214313.5549 96639.2122 0.0012 0.0000 0.0000 -105644.8914 0.0000 -105644.8914 -105644.8914 0.0000 356298.0559 366045.3111 68789.1793 356298.0559 366045.3111 BRACKET: 8e-06 20438.9 -2.00019e+09 -9.26591e+07 7.36104e+09 ENERGY: 26 9637.4943 2610.5713 0.0000 0.0000 -214293.0425 96534.0845 0.0013 0.0000 0.0000 -105510.8911 0.0000 -105510.8911 -105510.8911 0.0000 355626.1648 365881.1052 68789.1793 355626.1648 365881.1052 BRACKET: 2.4689e-06 1923.45 -2.00019e+09 -9.26591e+07 5.29492e+08 ENERGY: 27 9490.1764 2571.5086 0.0000 0.0000 -214310.5151 96599.6858 0.0012 0.0000 0.0000 -105649.1430 0.0000 -105649.1430 -105649.1430 0.0000 356101.6718 365923.2672 68789.1793 356101.6718 365923.2672 BRACKET: 6.14567e-07 138.252 -9.26591e+07 -108221 5.29492e+08 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 846023 ENERGY: 28 9870.4366 2679.0484 0.0000 0.0000 -214279.5144 79998.7000 0.0020 0.0000 0.0000 -121731.3273 0.0000 -121731.3273 -121731.3273 0.0000 288158.3350 297644.6661 68789.1793 288158.3350 297644.6661 ENERGY: 29 10307.5982 2800.4044 0.0000 0.0000 -214221.8363 70591.2880 0.0031 0.0000 0.0000 -130522.5426 0.0000 -130522.5426 -130522.5426 0.0000 249306.5953 259438.8366 68789.1793 249306.5953 259438.8366 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 11336.5596 3059.0044 0.0000 0.0000 -214053.5702 60177.7748 0.0057 0.0000 0.0000 -139480.2257 0.0000 -139480.2257 -139480.2257 0.0000 205498.3694 217169.6561 68789.1793 205498.3694 217169.6561 ENERGY: 31 13940.2324 3522.3801 0.0000 0.0000 -213733.6372 55720.9469 0.0135 0.0000 0.0000 -140550.0642 0.0000 -140550.0642 -140550.0642 0.0000 183492.0881 197040.4591 68789.1793 183492.0881 197040.4591 ENERGY: 32 21699.1508 4374.9559 0.0000 0.0000 -213235.7775 48000.0414 0.0388 0.0000 0.0000 -139161.5905 0.0000 -139161.5905 -139161.5905 0.0000 141114.2336 168174.1630 68789.1793 141114.2336 168174.1630 BRACKET: 3.30508e-05 1388.47 -9.46727e+08 4.46899e+08 2.43309e+08 ENERGY: 33 12785.3877 3350.0848 0.0000 0.0000 -213855.4454 55785.4310 0.0099 0.0000 0.0000 -141934.5320 0.0000 -141934.5320 -141934.5320 0.0000 185500.1809 198473.4928 68789.1793 185500.1809 198473.4928 BRACKET: 1.10169e-05 2454.31 -9.46727e+08 1.00489e+08 4.46899e+08 ENERGY: 34 12621.8501 3320.4507 0.0000 0.0000 -213874.9099 55957.6551 0.0094 0.0000 0.0000 -141974.9446 0.0000 -141974.9446 -141974.9446 0.0000 186445.5557 199314.2235 68789.1793 186445.5557 199314.2235 BRACKET: 6.49175e-06 2494.72 -9.46727e+08 1.69147e+07 1.00489e+08 ENERGY: 35 12484.5515 3294.7385 0.0000 0.0000 -213891.7583 56149.7463 0.0090 0.0000 0.0000 -141962.7130 0.0000 -141962.7130 -141962.7130 0.0000 187431.4360 200205.3279 68789.1793 187431.4360 200205.3279 BRACKET: 1.2626e-06 40.4126 -5.98467e+07 1.69147e+07 1.00489e+08 ENERGY: 36 12591.0980 3314.7533 0.0000 0.0000 -213878.6430 55996.7234 0.0093 0.0000 0.0000 -141976.0590 0.0000 -141976.0590 -141976.0590 0.0000 186650.6097 199498.6001 68789.1793 186650.6097 199498.6001 BRACKET: 5.81017e-07 13.346 -5.98467e+07 250970 1.69147e+07 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 665338 ENERGY: 37 14584.2116 3575.3887 0.0000 0.0000 -213747.4549 41518.1559 0.0204 0.0000 0.0000 -154069.6784 0.0000 -154069.6784 -154069.6784 0.0000 124694.6406 143442.2333 68789.1793 124694.6406 143442.2333 ENERGY: 38 17463.0045 3826.7500 0.0000 0.0000 -213609.5538 44111.8931 0.0358 0.0000 0.0000 -148207.8704 0.0000 -148207.8704 -148207.8704 0.0000 131080.9564 157194.5203 68789.1793 131080.9564 157194.5203 BRACKET: 1.67493e-05 12093.6 -6.65338e+09 -1.6987e+08 1.90882e+09 ENERGY: 39 14829.0869 3598.9294 0.0000 0.0000 -213733.6791 41147.3501 0.0217 0.0000 0.0000 -154158.2910 0.0000 -154158.2910 -154158.2910 0.0000 122820.9009 142076.2145 68789.1793 122820.9009 142076.2145 BRACKET: 8.37466e-06 5950.42 -1.6987e+08 -4.0288e+07 1.90882e+09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 15057.2632 3620.2387 0.0000 0.0000 -213721.2693 40901.7692 0.0230 0.0000 0.0000 -154141.9752 0.0000 -154141.9752 -154141.9752 0.0000 121484.6180 141225.5388 68789.1793 121484.6180 141225.5388 BRACKET: 1.59118e-06 88.6127 -1.6987e+08 -4.0288e+07 8.51955e+07 ENERGY: 41 14902.4831 3605.8427 0.0000 0.0000 -213729.6430 41057.9835 0.0221 0.0000 0.0000 -154163.3117 0.0000 -154163.3117 -154163.3117 0.0000 122348.5062 141758.5697 68789.1793 122348.5062 141758.5697 BRACKET: 7.53719e-07 21.3365 -4.0288e+07 -522174 8.51955e+07 NEW SEARCH DIRECTION INITIAL STEP: 8e-06 GRADIENT TOLERANCE: 61560.2 ENERGY: 42 14714.5008 3568.7499 0.0000 0.0000 -213776.1877 37858.5597 0.0289 0.0000 0.0000 -157634.3483 0.0000 -157634.3483 -157634.3483 0.0000 109360.0181 128281.2226 68789.1793 109360.0181 128281.2226 ENERGY: 43 14546.4401 3535.8133 0.0000 0.0000 -213820.1426 35535.3247 0.0366 0.0000 0.0000 -160202.5279 0.0000 -160202.5279 -160202.5279 0.0000 99904.1085 118599.7455 68789.1793 99904.1085 118599.7455 ENERGY: 44 14269.7327 3482.5744 0.0000 0.0000 -213901.5105 32099.0193 0.0547 0.0000 0.0000 -164050.1293 0.0000 -164050.1293 -164050.1293 0.0000 85842.6753 104370.8351 68789.1793 85842.6753 104370.8351 ENERGY: 45 13950.2401 3426.9045 0.0000 0.0000 -214043.3908 27538.9351 0.1017 0.0000 0.0000 -169127.2094 0.0000 -169127.2094 -169127.2094 0.0000 66856.8630 85532.4984 68789.1793 66856.8630 85532.4984 ENERGY: 46 14222.0729 3522.0567 0.0000 0.0000 -214258.4785 23125.7634 0.2393 0.0000 0.0000 -173388.3461 0.0000 -173388.3461 -173388.3461 0.0000 46949.1047 67283.8776 68789.1793 46949.1047 67283.8776 ENERGY: 47 18750.3341 4474.9641 0.0000 0.0000 -214354.1566 29717.2892 0.6883 0.0000 0.0000 -161410.8808 0.0000 -161410.8808 -161410.8808 0.0000 65239.4750 93995.7691 68789.1793 65239.4750 93995.7691 BRACKET: 0.000163606 11977.5 -1.41444e+08 -2.23359e+07 2.35931e+08 ENERGY: 48 14423.2382 3574.1830 0.0000 0.0000 -214289.8476 22776.8215 0.2738 0.0000 0.0000 -173515.3311 0.0000 -173515.3311 -173515.3311 0.0000 44963.0191 65839.1377 68789.1793 44963.0191 65839.1377 BRACKET: 0.000109071 12104.5 -2.23359e+07 -810131 2.35931e+08 ENERGY: 49 14647.9935 3630.2401 0.0000 0.0000 -214314.1985 22611.6040 0.3068 0.0000 0.0000 -173424.0541 0.0000 -173424.0541 -173424.0541 0.0000 43729.7321 65152.4165 68789.1793 43729.7321 65152.4165 BRACKET: 2.07235e-05 126.985 -2.23359e+07 -810131 1.96364e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 14443.8311 3579.4025 0.0000 0.0000 -214292.4539 22753.7900 0.2770 0.0000 0.0000 -173515.1533 0.0000 -173515.1533 -173515.1533 0.0000 44815.3568 65743.6099 68789.1793 44815.3568 65743.6099 BRACKET: 1.18887e-05 126.985 -2.23359e+07 -810131 1.17676e+06 ENERGY: 51 14431.6036 3576.3056 0.0000 0.0000 -214290.9178 22767.2389 0.2751 0.0000 0.0000 -173515.4946 0.0000 -173515.4946 -173515.4946 0.0000 44902.0493 65799.4051 68789.1793 44902.0493 65799.4051 BRACKET: 9.81639e-07 0.341276 -810131 635.754 1.17676e+06 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 13232.9 ENERGY: 52 13379.3850 3459.1495 0.0000 0.0000 -214375.3944 21112.2753 0.3604 0.0000 0.0000 -176424.2242 0.0000 -176424.2242 -176424.2242 0.0000 39172.7971 58766.9241 68789.1793 39172.7971 58766.9241 ENERGY: 53 12423.9938 3355.9508 0.0000 0.0000 -214449.9177 19896.9440 0.4573 0.0000 0.0000 -178772.5717 0.0000 -178772.5717 -178772.5717 0.0000 35142.0607 53565.9013 68789.1793 35142.0607 53565.9013 ENERGY: 54 10806.0391 3190.5231 0.0000 0.0000 -214564.5141 18268.4253 0.6857 0.0000 0.0000 -182298.8409 0.0000 -182298.8409 -182298.8409 0.0000 30078.0407 46560.7000 68789.1793 30078.0407 46560.7000 ENERGY: 55 8747.1173 3019.7904 0.0000 0.0000 -214669.3678 16825.5638 1.2809 0.0000 0.0000 -186075.6153 0.0000 -186075.6153 -186075.6153 0.0000 26258.3904 40533.9846 68789.1793 26258.3904 40533.9846 ENERGY: 56 9253.0026 2978.5433 0.0000 0.0000 -214724.8368 20785.0015 3.0252 0.0000 0.0000 -181705.2642 0.0000 -181705.2642 -181705.2642 0.0000 42002.2287 56758.3689 68789.1793 42002.2287 56758.3689 BRACKET: 0.000295711 4370.35 -5.86945e+07 -1.95483e+07 8.25914e+07 ENERGY: 57 8320.2078 2988.9222 0.0000 0.0000 -214687.8751 16769.4689 1.6234 0.0000 0.0000 -186607.6529 0.0000 -186607.6529 -186607.6529 0.0000 26486.5241 40363.6287 68789.1793 26486.5241 40363.6287 BRACKET: 0.00019714 4902.39 -1.95483e+07 -4.22324e+06 8.25914e+07 ENERGY: 58 8254.3347 2965.5410 0.0000 0.0000 -214692.4076 16841.9467 1.7441 0.0000 0.0000 -186628.8410 0.0000 -186628.8410 -186628.8410 0.0000 26859.4324 40677.5599 68789.1793 26859.4324 40677.5599 BRACKET: 0.000150951 4923.58 -4.22324e+06 1.52493e+06 8.25914e+07 ENERGY: 59 8268.0118 2971.3986 0.0000 0.0000 -214691.2723 16818.3765 1.7122 0.0000 0.0000 -186631.7731 0.0000 -186631.7731 -186631.7731 0.0000 26746.5936 40576.8400 68789.1793 26746.5936 40576.8400 BRACKET: 1.50951e-05 24.1202 -4.22324e+06 -28144.3 1.52493e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 8266.5342 2970.8022 0.0000 0.0000 -214691.3884 16820.5813 1.7154 0.0000 0.0000 -186631.7552 0.0000 -186631.7552 -186631.7552 0.0000 26757.3629 40586.2954 68789.1793 26757.3629 40586.2954 BRACKET: 1.1558e-05 24.1202 -4.22324e+06 -28144.3 125838 ENERGY: 61 8267.7282 2971.2847 0.0000 0.0000 -214691.2946 16818.7944 1.7128 0.0000 0.0000 -186631.7746 0.0000 -186631.7746 -186631.7746 0.0000 26748.6386 40578.6327 68789.1793 26748.6386 40578.6327 BRACKET: 3.93007e-07 0.0193704 -28144.3 1198.76 125838 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 7447.24 ENERGY: 62 6699.9410 2681.7157 0.0000 0.0000 -214758.8371 14723.8654 2.5549 0.0000 0.0000 -190650.7601 0.0000 -190650.7601 -190650.7601 0.0000 20387.5200 32004.6040 68789.1793 20387.5200 32004.6040 ENERGY: 63 5709.9570 2509.7155 0.0000 0.0000 -214836.9574 13621.0397 3.5656 0.0000 0.0000 -192992.6796 0.0000 -192992.6796 -192992.6796 0.0000 17466.2494 27426.3800 68789.1793 17466.2494 27426.3800 ENERGY: 64 5492.2260 2447.9868 0.0000 0.0000 -215043.2243 13132.1386 6.0933 0.0000 0.0000 -193964.7796 0.0000 -193964.7796 -193964.7796 0.0000 16842.1665 25355.7307 68789.1793 16842.1665 25355.7307 ENERGY: 65 12095.8507 2855.4649 0.0000 0.0000 -215316.8511 169241.3256 13.1732 0.0000 0.0000 -31111.0369 0.0000 -31111.0369 -31111.0369 0.0000 643888.8636 660807.9022 68789.1793 643888.8636 660807.9022 BRACKET: 0.000456319 162854 -2.28156e+07 1.28082e+07 8.47366e+08 ENERGY: 66 5302.7409 2444.1294 0.0000 0.0000 -214970.5996 12975.2862 5.1751 0.0000 0.0000 -194243.2681 0.0000 -194243.2681 -194243.2681 0.0000 15990.9303 24582.7829 68789.1793 15990.9303 24582.7829 BRACKET: 0.000152106 1250.59 -2.28156e+07 -1.1977e+06 1.28082e+07 ENERGY: 67 5309.9164 2444.6343 0.0000 0.0000 -214978.0941 12972.1146 5.2636 0.0000 0.0000 -194246.1651 0.0000 -194246.1651 -194246.1651 0.0000 16011.7975 24584.7043 68789.1793 16011.7975 24584.7043 BRACKET: 5.0737e-05 281.386 -1.1977e+06 58688.8 1.28082e+07 ENERGY: 68 5309.0808 2444.5760 0.0000 0.0000 -214977.3473 12972.2724 5.2547 0.0000 0.0000 -194246.1634 0.0000 -194246.1634 -194246.1634 0.0000 16009.1824 24583.8730 68789.1793 16009.1824 24583.8730 BRACKET: 4.61707e-05 281.386 -67991.3 58688.8 1.28082e+07 ENERGY: 69 5309.5184 2444.6066 0.0000 0.0000 -214977.7416 12972.1847 5.2594 0.0000 0.0000 -194246.1726 0.0000 -194246.1726 -194246.1726 0.0000 16010.5451 24584.2914 68789.1793 16010.5451 24584.2914 BRACKET: 5.0737e-07 0.0092448 -67991.3 -1189.24 58688.8 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 4057.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 4079.4200 2047.0152 0.0000 0.0000 -215168.7262 10988.3596 8.1734 0.0000 0.0000 -198045.7581 0.0000 -198045.7581 -198045.7581 0.0000 10402.2544 17437.5615 68789.1793 10402.2544 17437.5615 ENERGY: 71 3977.2222 1812.3557 0.0000 0.0000 -214995.0643 10110.5285 11.7346 0.0000 0.0000 -199083.2232 0.0000 -199083.2232 -199083.2232 0.0000 8056.4382 14336.2776 68789.1793 8056.4382 14336.2776 ENERGY: 72 7077.0619 1845.9348 0.0000 0.0000 -215219.4490 11651.8997 20.7988 0.0000 0.0000 -194623.7538 0.0000 -194623.7538 -194623.7538 0.0000 13307.1549 21047.7494 68789.1793 13307.1549 21047.7494 BRACKET: 0.00044194 4459.47 -1.40697e+07 -1.45009e+06 4.24038e+07 ENERGY: 73 4091.6534 1784.6144 0.0000 0.0000 -214999.9323 10021.1816 12.5246 0.0000 0.0000 -199089.9584 0.0000 -199089.9584 -199089.9584 0.0000 7806.1589 13995.3821 68789.1793 7806.1589 13995.3821 BRACKET: 0.000294627 4466.2 -1.45009e+06 1.01819e+06 4.24038e+07 ENERGY: 74 4039.5349 1795.1611 0.0000 0.0000 -214996.9867 10054.0823 12.1989 0.0000 0.0000 -199096.0095 0.0000 -199096.0095 -199096.0095 0.0000 7899.7112 14120.4689 68789.1793 7899.7112 14120.4689 BRACKET: 2.94627e-05 12.7862 -1.45009e+06 -7901.19 1.01819e+06 ENERGY: 75 4044.4121 1794.0578 0.0000 0.0000 -214997.2259 10050.5664 12.2313 0.0000 0.0000 -199095.9583 0.0000 -199095.9583 -199095.9583 0.0000 7889.7968 14107.0573 68789.1793 7889.7968 14107.0573 BRACKET: 1.86354e-05 12.7862 -1.45009e+06 -7901.19 93555.8 ENERGY: 76 4040.0193 1795.0503 0.0000 0.0000 -214997.0098 10053.7285 12.2021 0.0000 0.0000 -199096.0096 0.0000 -199096.0096 -199096.0096 0.0000 7898.7172 14119.1218 68789.1793 7898.7172 14119.1218 BRACKET: 1.20303e-06 0.0512946 -7901.19 2233.03 93555.8 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 2593.36 ENERGY: 77 2932.1893 1505.0049 0.0000 0.0000 -215169.8954 8904.2410 16.2389 0.0000 0.0000 -201812.2213 0.0000 -201812.2213 -201812.2213 0.0000 5366.1521 9442.6844 68789.1793 5366.1521 9442.6844 ENERGY: 78 2443.2638 1290.7266 0.0000 0.0000 -215330.0163 8308.7666 20.8633 0.0000 0.0000 -203266.3961 0.0000 -203266.3961 -203266.3961 0.0000 4403.7019 7024.4330 68789.1793 4403.7019 7024.4330 ENERGY: 79 3244.3838 1137.1776 0.0000 0.0000 -215678.9771 8444.9606 31.8755 0.0000 0.0000 -202820.5796 0.0000 -202820.5796 -202820.5796 0.0000 5818.4287 7408.2506 68789.1793 5818.4287 7408.2506 BRACKET: 0.000409824 1454.17 -1.47849e+07 -6.68075e+06 1.11245e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2488.5113 1181.8108 0.0000 0.0000 -215466.7124 8117.9513 25.0060 0.0000 0.0000 -203653.4330 0.0000 -203653.4330 -203653.4330 0.0000 4301.4420 6221.0684 68789.1793 4301.4420 6221.0684 BRACKET: 0.000273216 832.853 -6.68075e+06 -302162 1.11245e+07 ENERGY: 81 2527.8543 1170.7986 0.0000 0.0000 -215487.6100 8113.0683 25.6551 0.0000 0.0000 -203650.2337 0.0000 -203650.2337 -203650.2337 0.0000 4344.0253 6193.0277 68789.1793 4344.0253 6193.0277 BRACKET: 0.000126134 387.037 -6.68075e+06 -302162 696975 ENERGY: 82 2499.5686 1178.3228 0.0000 0.0000 -215473.0412 8115.7622 25.2021 0.0000 0.0000 -203654.1855 0.0000 -203654.1855 -203654.1855 0.0000 4312.5140 6209.8043 68789.1793 4312.5140 6209.8043 BRACKET: 1.63424e-05 3.95174 -302162 -1066.63 696975 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 2350.11 ENERGY: 83 2080.2135 1035.3304 0.0000 0.0000 -215643.0546 7168.8922 31.0560 0.0000 0.0000 -205327.5624 0.0000 -205327.5624 -205327.5624 0.0000 1170.7788 2393.9159 68789.1793 1170.7788 2393.9159 ENERGY: 84 2135.7656 970.7173 0.0000 0.0000 -215834.8790 6709.1346 37.5374 0.0000 0.0000 -205981.7241 0.0000 -205981.7241 -205981.7241 0.0000 -554.3985 584.0342 68789.1793 -554.3985 584.0342 ENERGY: 85 3528.6801 1093.9045 0.0000 0.0000 -216321.2875 6281.2663 52.3823 0.0000 0.0000 -205365.0543 0.0000 -205365.0543 -205365.0543 0.0000 -3681.7942 -1169.2056 68789.1793 -3681.7942 -1169.2056 BRACKET: 0.000349231 654.162 -8.90371e+06 -2.65076e+06 7.82509e+06 ENERGY: 86 2331.3628 971.5081 0.0000 0.0000 -215947.6959 6546.8220 41.0147 0.0000 0.0000 -206056.9883 0.0000 -206056.9883 -206056.9883 0.0000 -1355.2152 -22.7237 68789.1793 -1355.2152 -22.7237 BRACKET: 0.000232821 691.934 -2.65076e+06 48424.6 7.82509e+06 ENERGY: 87 2306.9934 970.4011 0.0000 0.0000 -215935.8906 6561.3415 40.6599 0.0000 0.0000 -206056.4946 0.0000 -206056.4946 -206056.4946 0.0000 -1275.7434 32.3199 68789.1793 -1275.7434 32.3199 BRACKET: 0.000180416 691.934 -217532 48424.6 7.82509e+06 ENERGY: 88 2326.8556 971.2901 0.0000 0.0000 -215945.5426 6549.4333 40.9501 0.0000 0.0000 -206057.0136 0.0000 -206057.0136 -206057.0136 0.0000 -1340.7788 -12.7986 68789.1793 -1340.7788 -12.7986 BRACKET: 5.8228e-06 0.518989 -217532 127.683 48424.6 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 1271.63 ENERGY: 89 1690.7130 883.1085 0.0000 0.0000 -216231.3840 6110.2080 47.1581 0.0000 0.0000 -207500.1966 0.0000 -207500.1966 -207500.1966 0.0000 -2733.1075 -1918.8701 68789.1793 -2733.1075 -1918.8701 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 1380.0395 827.6021 0.0000 0.0000 -216495.6634 5792.2175 53.8260 0.0000 0.0000 -208441.9783 0.0000 -208441.9783 -208441.9783 0.0000 -3986.9179 -3386.6233 68789.1793 -3986.9179 -3386.6233 ENERGY: 91 1663.0882 863.8045 0.0000 0.0000 -216976.6275 5691.4254 68.5421 0.0000 0.0000 -208689.7674 0.0000 -208689.7674 -208689.7674 0.0000 -5364.0546 -4088.3533 68789.1793 -5364.0546 -4088.3533 ENERGY: 92 4734.3689 1335.9900 0.0000 0.0000 -217817.3577 80623.4567 103.4946 0.0000 0.0000 -131020.0475 0.0000 -131020.0475 -131020.0475 0.0000 292047.4506 309548.9641 68789.1793 292047.4506 309548.9641 BRACKET: 0.000796537 77669.7 -5.19114e+06 4.22899e+06 2.98725e+08 ENERGY: 93 1420.6820 809.9854 0.0000 0.0000 -216785.6214 5606.6056 62.2918 0.0000 0.0000 -208886.0567 0.0000 -208886.0567 -208886.0567 0.0000 -5149.9345 -4327.7681 68789.1793 -5149.9345 -4327.7681 BRACKET: 0.000265512 444.078 -5.19114e+06 -325919 4.22899e+06 ENERGY: 94 1438.4398 811.6456 0.0000 0.0000 -216805.0555 5604.5532 62.9029 0.0000 0.0000 -208887.5141 0.0000 -208887.5141 -208887.5141 0.0000 -5204.4439 -4347.8645 68789.1793 -5204.4439 -4347.8645 BRACKET: 0.000108756 197.747 -325919 59455.1 4.22899e+06 ENERGY: 95 1435.5999 811.3537 0.0000 0.0000 -216802.0734 5604.7485 62.8088 0.0000 0.0000 -208887.5626 0.0000 -208887.5626 -208887.5626 0.0000 -5196.4006 -4345.2681 68789.1793 -5196.4006 -4345.2681 BRACKET: 1.08756e-05 1.50594 -325919 -470.914 59455.1 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1048.15 ENERGY: 96 1083.6869 721.3145 0.0000 0.0000 -217292.6688 4962.0531 77.0886 0.0000 0.0000 -210448.5257 0.0000 -210448.5257 -210448.5257 0.0000 -8263.0950 -7300.0821 68789.1793 -8263.0950 -7300.0821 ENERGY: 97 1558.4409 769.9921 0.0000 0.0000 -217765.8995 4643.9756 92.9341 0.0000 0.0000 -210700.5569 0.0000 -210700.5569 -210700.5569 0.0000 -11019.6447 -8906.0772 68789.1793 -11019.6447 -8906.0772 ENERGY: 98 4509.8176 1167.0285 0.0000 0.0000 -218661.8031 4594.4687 129.3223 0.0000 0.0000 -208261.1660 0.0000 -208261.1660 -208261.1660 0.0000 -17031.2145 -9586.8244 68789.1793 -17031.2145 -9586.8244 BRACKET: 0.000699529 2439.39 -3.65124e+06 1.43344e+06 7.17751e+06 ENERGY: 99 1341.5759 739.2577 0.0000 0.0000 -217632.7829 4715.0742 88.2576 0.0000 0.0000 -210748.6176 0.0000 -210748.6176 -210748.6176 0.0000 -10211.1537 -8531.6612 68789.1793 -10211.1537 -8531.6612 BRACKET: 0.000233176 300.092 -3.65124e+06 11723.3 1.43344e+06 Info: Initial time: 1 CPUs 0.903677 s/step 10.4592 days/ns 24856 kB memory TIMING: 100 CPU: 90.1793, 0.892784/step Wall: 91.5448, 0.905293/step, 0.0253985 hours remaining, 24856 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 1297.1813 733.8607 0.0000 0.0000 -217599.1741 4735.1977 87.1047 0.0000 0.0000 -210745.8296 0.0000 -210745.8296 -210745.8296 0.0000 -10011.7852 -8427.9227 68789.1793 -10011.7852 -8427.9227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 BRACKET: 8.31393e-05 48.0607 -346217 11723.3 1.43344e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES ENERGY: 101 1336.9540 738.6784 0.0000 0.0000 -217629.4267 4717.0445 88.1420 0.0000 0.0000 -210748.6078 0.0000 -210748.6078 -210748.6078 0.0000 -10191.1605 -8521.4701 68789.1793 -10191.1605 -8521.4701 BRACKET: 6.81356e-05 48.0607 -24033 11723.3 1.43344e+06 ENERGY: 102 1340.0280 739.0633 0.0000 0.0000 -217631.6621 4715.7311 88.2190 0.0000 0.0000 -210748.6207 0.0000 -210748.6207 -210748.6207 0.0000 -10204.4720 -8528.2585 68789.1793 -10204.4720 -8528.2585 BRACKET: 1.66708e-06 0.0128627 -24033 -215.398 11723.3 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 527.876 ENERGY: 103 983.0133 652.8944 0.0000 0.0000 -218025.1457 4413.8138 100.8986 0.0000 0.0000 -211874.5256 0.0000 -211874.5256 -211874.5256 0.0000 -11339.3224 -10039.5393 68789.1793 -11339.3224 -10039.5393 ENERGY: 104 1021.5989 654.0661 0.0000 0.0000 -218407.9337 4204.1612 114.5483 0.0000 0.0000 -212413.5592 0.0000 -212413.5592 -212413.5592 0.0000 -12653.4218 -11153.6140 68789.1793 -12653.4218 -11153.6140 ENERGY: 105 2296.9581 910.2381 0.0000 0.0000 -219139.9345 4031.2726 144.7583 0.0000 0.0000 -211756.7073 0.0000 -211756.7073 -211756.7073 0.0000 -15947.9225 -12311.3194 68789.1793 -15947.9225 -12311.3194 BRACKET: 0.000808949 656.852 -3.08074e+06 -921777 3.35499e+06 ENERGY: 106 1161.1075 680.8805 0.0000 0.0000 -218569.4202 4139.7305 120.7275 0.0000 0.0000 -212466.9742 0.0000 -212466.9742 -212466.9742 0.0000 -13285.4762 -11521.3390 68789.1793 -13285.4762 -11521.3390 BRACKET: 0.000539299 710.267 -921777 1621.72 3.35499e+06 ENERGY: 107 1143.8190 677.4911 0.0000 0.0000 -218553.3614 4145.4959 120.1014 0.0000 0.0000 -212466.4540 0.0000 -212466.4540 -212466.4540 0.0000 -13220.3592 -11487.4887 68789.1793 -13220.3592 -11487.4887 BRACKET: 0.000434754 710.267 -90602.9 1621.72 3.35499e+06 ENERGY: 108 1159.3453 680.5345 0.0000 0.0000 -218567.8152 4140.3003 120.6648 0.0000 0.0000 -212466.9703 0.0000 -212466.9703 -212466.9703 0.0000 -13278.9425 -11517.9804 68789.1793 -13278.9425 -11517.9804 BRACKET: 0.000424299 710.267 -7599.73 1621.72 3.35499e+06 ENERGY: 109 1160.8198 680.8241 0.0000 0.0000 -218569.1588 4139.8232 120.7172 0.0000 0.0000 -212466.9745 0.0000 -212466.9745 -212466.9745 0.0000 -13284.4113 -11520.7923 68789.1793 -13284.4113 -11520.7923 BRACKET: 1.16162e-06 0.00415083 -7599.73 119.109 1621.72 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 406.453 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 944.1344 567.6911 0.0000 0.0000 -218863.7076 3938.1418 133.1535 0.0000 0.0000 -213280.5868 0.0000 -213280.5868 -213280.5868 0.0000 -14001.2985 -12548.9524 68789.1793 -14001.2985 -12548.9524 ENERGY: 111 927.4580 507.5106 0.0000 0.0000 -219151.5327 3790.5513 146.3321 0.0000 0.0000 -213779.6807 0.0000 -213779.6807 -213779.6807 0.0000 -14849.6608 -13341.6416 68789.1793 -14849.6608 -13341.6416 ENERGY: 112 1478.8810 554.8639 0.0000 0.0000 -219708.0617 3635.7844 174.9161 0.0000 0.0000 -213863.6163 0.0000 -213863.6163 -213863.6163 0.0000 -17026.1821 -14310.4010 68789.1793 -17026.1821 -14310.4010 ENERGY: 113 4913.5959 1390.6154 0.0000 0.0000 -220752.8585 4025.4954 240.9914 0.0000 0.0000 -210182.1603 0.0000 -210182.1603 -210182.1603 0.0000 -22741.1561 -13172.9785 68789.1793 -22741.1561 -13172.9785 BRACKET: 0.00144168 3681.46 -1.43887e+06 1.09673e+06 5.94363e+06 ENERGY: 114 1146.5393 505.5515 0.0000 0.0000 -219471.0578 3680.1057 162.2234 0.0000 0.0000 -213976.6378 0.0000 -213976.6378 -213976.6378 0.0000 -16007.1003 -13991.3455 68789.1793 -16007.1003 -13991.3455 BRACKET: 0.00048056 196.957 -1.43887e+06 -2781.22 1.09673e+06 ENERGY: 115 1173.3491 508.4486 0.0000 0.0000 -219494.9601 3674.1306 163.4678 0.0000 0.0000 -213975.5640 0.0000 -213975.5640 -213975.5640 0.0000 -16103.5757 -14030.0464 68789.1793 -16103.5757 -14030.0464 BRACKET: 0.000294016 196.957 -1.43887e+06 -2781.22 106386 ENERGY: 116 1149.1560 505.8213 0.0000 0.0000 -219473.4503 3679.4930 162.3476 0.0000 0.0000 -213976.6325 0.0000 -213976.6325 -213976.6325 0.0000 -16016.6943 -13995.2842 68789.1793 -16016.6943 -13995.2842 BRACKET: 0.000275362 196.957 -1.43887e+06 -2781.22 8130.35 ENERGY: 117 1147.2188 505.6213 0.0000 0.0000 -219471.6800 3679.9460 162.2557 0.0000 0.0000 -213976.6383 0.0000 -213976.6383 -213976.6383 0.0000 -16009.5939 -13992.3704 68789.1793 -16009.5939 -13992.3704 BRACKET: 2.07271e-06 0.00582575 -2781.22 57.6602 8130.35 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 391.183 ENERGY: 118 874.9068 412.8994 0.0000 0.0000 -220033.4775 3415.5316 191.0498 0.0000 0.0000 -215139.0900 0.0000 -215139.0900 -215139.0900 0.0000 -17523.7406 -15427.9381 68789.1793 -17523.7406 -15427.9381 ENERGY: 119 1322.2019 459.1007 0.0000 0.0000 -220577.8605 3293.9989 222.8021 0.0000 0.0000 -215279.7569 0.0000 -215279.7569 -215279.7569 0.0000 -19784.4547 -16236.6423 68789.1793 -19784.4547 -16236.6423 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 4512.1976 991.9441 0.0000 0.0000 -221616.6212 3495.4859 295.1818 0.0000 0.0000 -212321.8118 0.0000 -212321.8118 -212321.8118 0.0000 -26530.0780 -15899.5929 68789.1793 -26530.0780 -15899.5929 BRACKET: 0.0012742 2957.95 -1.54873e+06 902785 6.1101e+06 ENERGY: 121 1071.8175 426.3435 0.0000 0.0000 -220380.7002 3322.4263 210.8438 0.0000 0.0000 -215349.2689 0.0000 -215349.2689 -215349.2689 0.0000 -18867.4530 -16011.2496 68789.1793 -18867.4530 -16011.2496 BRACKET: 0.000424733 210.179 -1.54873e+06 -5509.43 902785 ENERGY: 122 1092.3046 428.7843 0.0000 0.0000 -220400.5204 3318.7526 212.0219 0.0000 0.0000 -215348.6570 0.0000 -215348.6570 -215348.6570 0.0000 -18954.4757 -16037.4592 68789.1793 -18954.4757 -16037.4592 BRACKET: 0.000284901 210.179 -1.54873e+06 -5509.43 84686.3 ENERGY: 123 1073.8209 426.5793 0.0000 0.0000 -220382.6818 3322.0507 210.9615 0.0000 0.0000 -215349.2694 0.0000 -215349.2694 -215349.2694 0.0000 -18876.0987 -16013.8975 68789.1793 -18876.0987 -16013.8975 BRACKET: 1.55369e-05 0.612418 -5509.43 3503.88 84686.3 ENERGY: 124 1072.8946 426.4702 0.0000 0.0000 -220381.7663 3322.2239 210.9071 0.0000 0.0000 -215349.2705 0.0000 -215349.2705 -215349.2705 0.0000 -18872.1035 -16012.6742 68789.1793 -18872.1035 -16012.6742 BRACKET: 1.55369e-06 0.00154939 -5509.43 -658.547 3503.88 ENERGY: 125 1073.0337 426.4866 0.0000 0.0000 -220381.9045 3322.1978 210.9153 0.0000 0.0000 -215349.2710 0.0000 -215349.2710 -215349.2710 0.0000 -18872.7055 -16012.8598 68789.1793 -18872.7055 -16012.8598 BRACKET: 7.17464e-07 0.00162968 -658.547 -32.7492 3503.88 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 318.121 ENERGY: 126 900.4815 348.3218 0.0000 0.0000 -220898.2349 3133.5208 240.1828 0.0000 0.0000 -216275.7281 0.0000 -216275.7281 -216275.7281 0.0000 -19424.2478 -17089.8549 68789.1793 -19424.2478 -17089.8549 ENERGY: 127 1297.7474 420.5621 0.0000 0.0000 -221394.4826 3047.8832 271.9760 0.0000 0.0000 -216356.3138 0.0000 -216356.3138 -216356.3138 0.0000 -20702.9900 -17705.2448 68789.1793 -20702.9900 -17705.2448 ENERGY: 128 3729.4823 1066.5322 0.0000 0.0000 -222326.4844 3167.5034 343.1393 0.0000 0.0000 -214019.8271 0.0000 -214019.8271 -214019.8271 0.0000 -25493.6855 -17626.6011 68789.1793 -25493.6855 -17626.6011 BRACKET: 0.00127691 2336.49 -1.18044e+06 805022 4.15819e+06 ENERGY: 129 1068.7052 372.2234 0.0000 0.0000 -221196.0265 3070.8372 258.8020 0.0000 0.0000 -216425.4588 0.0000 -216425.4588 -216425.4588 0.0000 -20094.9956 -17508.7932 68789.1793 -20094.9956 -17508.7932 BRACKET: 0.000425636 149.731 -1.18044e+06 -1298.68 805022 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 1087.4463 375.8503 0.0000 0.0000 -221216.0181 3067.8343 260.1007 0.0000 0.0000 -216424.7864 0.0000 -216424.7864 -216424.7864 0.0000 -20150.2123 -17531.6058 68789.1793 -20150.2123 -17531.6058 BRACKET: 0.000270569 149.731 -1.18044e+06 -1298.68 79064 ENERGY: 131 1070.5376 372.5743 0.0000 0.0000 -221198.0267 3070.5298 258.9316 0.0000 0.0000 -216425.4534 0.0000 -216425.4534 -216425.4534 0.0000 -20100.4577 -17511.1022 68789.1793 -20100.4577 -17511.1022 BRACKET: 0.000255063 149.731 -1.18044e+06 -1298.68 6735.49 ENERGY: 132 1068.9736 372.2747 0.0000 0.0000 -221196.3206 3070.7920 258.8210 0.0000 0.0000 -216425.4593 0.0000 -216425.4593 -216425.4593 0.0000 -20095.7993 -17509.1352 68789.1793 -20095.7993 -17509.1352 BRACKET: 1.72296e-06 0.0058777 -1298.68 -119.18 6735.49 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 248.453 ENERGY: 133 850.8679 339.7462 0.0000 0.0000 -221591.4363 2958.4666 285.5574 0.0000 0.0000 -217156.7982 0.0000 -217156.7982 -217156.7982 0.0000 -19489.1610 -18185.6989 68789.1793 -19489.1610 -18185.6989 ENERGY: 134 1103.6103 383.8479 0.0000 0.0000 -221969.9502 2925.1220 314.2007 0.0000 0.0000 -217243.1693 0.0000 -217243.1693 -217243.1693 0.0000 -19456.1702 -18507.3805 68789.1793 -19456.1702 -18507.3805 ENERGY: 135 2989.9072 711.1953 0.0000 0.0000 -222676.6016 3202.5641 377.2080 0.0000 0.0000 -215395.7270 0.0000 -215395.7270 -215395.7270 0.0000 -20662.8560 -17619.3093 68789.1793 -20662.8560 -17619.3093 BRACKET: 0.00127425 1847.44 -962483 559862 3.92282e+06 ENERGY: 136 956.7730 358.6906 0.0000 0.0000 -221833.0405 2927.5387 303.4734 0.0000 0.0000 -217286.5648 0.0000 -217286.5648 -217286.5648 0.0000 -19404.3786 -18433.3110 68789.1793 -19404.3786 -18433.3110 BRACKET: 0.000424751 129.767 -962483 -1584.02 559862 ENERGY: 137 968.6448 360.7348 0.0000 0.0000 -221846.8330 2926.7625 304.5346 0.0000 0.0000 -217286.1563 0.0000 -217286.1563 -217286.1563 0.0000 -19406.3331 -18443.1160 68789.1793 -19406.3331 -18443.1160 BRACKET: 0.000284539 129.767 -962483 -1584.02 54320.3 ENERGY: 138 957.9320 358.8903 0.0000 0.0000 -221834.4200 2927.4559 303.5794 0.0000 0.0000 -217286.5625 0.0000 -217286.5625 -217286.5625 0.0000 -19404.5351 -18434.3087 68789.1793 -19404.5351 -18434.3087 BRACKET: 0.000270518 129.767 -962483 -1584.02 4004.55 ENERGY: 139 957.0688 358.7416 0.0000 0.0000 -221833.3933 2927.5174 303.5005 0.0000 0.0000 -217286.5650 0.0000 -217286.5650 -217286.5650 0.0000 -19404.4177 -18433.5664 68789.1793 -19404.4177 -18433.5664 BRACKET: 1.55791e-06 0.00253706 -1584.02 -154.721 4004.55 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 215.453 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 773.5110 312.4232 0.0000 0.0000 -222162.1904 2831.5765 328.1667 0.0000 0.0000 -217916.5130 0.0000 -217916.5130 -217916.5130 0.0000 -19129.1764 -19015.8515 68789.1793 -19129.1764 -19015.8515 ENERGY: 141 929.1529 335.2687 0.0000 0.0000 -222480.3296 2792.4621 354.3969 0.0000 0.0000 -218069.0490 0.0000 -218069.0490 -218069.0490 0.0000 -19343.9296 -19343.1399 68789.1793 -19343.9296 -19343.1399 ENERGY: 142 2280.2394 572.6784 0.0000 0.0000 -223086.0204 2893.3062 411.5497 0.0000 0.0000 -216928.2468 0.0000 -216928.2468 -216928.2468 0.0000 -21216.3133 -19198.1168 68789.1793 -21216.3133 -19198.1168 BRACKET: 0.00121243 1140.8 -966548 212268 2.63331e+06 ENERGY: 143 875.9096 326.2960 0.0000 0.0000 -222423.8400 2795.3208 349.5606 0.0000 0.0000 -218076.7530 0.0000 -218076.7530 -218076.7530 0.0000 -19268.9885 -19302.9708 68789.1793 -19268.9885 -19302.9708 BRACKET: 0.000404142 160.24 -966548 -334.904 212268 ENERGY: 144 880.7334 327.0988 0.0000 0.0000 -222429.5044 2794.9517 350.0420 0.0000 0.0000 -218076.6787 0.0000 -218076.6787 -218076.6787 0.0000 -19275.7709 -19307.3640 68789.1793 -19275.7709 -19307.3640 BRACKET: 0.000338678 160.24 -966548 -334.904 20907.4 ENERGY: 145 876.3870 326.3753 0.0000 0.0000 -222424.4071 2795.2831 349.6087 0.0000 0.0000 -218076.7530 0.0000 -218076.7530 -218076.7530 0.0000 -19269.6630 -19303.4173 68789.1793 -19269.6630 -19303.4173 BRACKET: 7.27372e-06 0.0743317 -334.904 1789.2 20907.4 ENERGY: 146 876.1564 326.3370 0.0000 0.0000 -222424.1337 2795.3013 349.5855 0.0000 0.0000 -218076.7535 0.0000 -218076.7535 -218076.7535 0.0000 -19269.3383 -19303.2030 68789.1793 -19269.3383 -19303.2030 BRACKET: 7.27372e-07 0.000544948 -334.904 763.833 1789.2 ENERGY: 147 876.1138 326.3299 0.0000 0.0000 -222424.0828 2795.3046 349.5812 0.0000 0.0000 -218076.7533 0.0000 -218076.7533 -218076.7533 0.0000 -19269.2783 -19303.1634 68789.1793 -19269.2783 -19303.1634 BRACKET: 4.16073e-07 0.000498351 574.15 763.833 1789.2 ENERGY: 148 876.1522 326.3363 0.0000 0.0000 -222424.1285 2795.3016 349.5851 0.0000 0.0000 -218076.7534 0.0000 -218076.7534 -218076.7534 0.0000 -19269.3323 -19303.1990 68789.1793 -19269.3323 -19303.1990 BRACKET: 3.57611e-07 0.000498351 744.866 763.833 1789.2 ENERGY: 149 876.1560 326.3369 0.0000 0.0000 -222424.1330 2795.3013 349.5855 0.0000 0.0000 -218076.7533 0.0000 -218076.7533 -218076.7533 0.0000 -19269.3377 -19303.2025 68789.1793 -19269.3377 -19303.2025 BRACKET: 3.51764e-07 0.000498351 761.942 763.833 1789.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 876.1564 326.3370 0.0000 0.0000 -222424.1337 2795.3013 349.5855 0.0000 0.0000 -218076.7536 0.0000 -218076.7536 -218076.7536 0.0000 -19269.3383 -19303.2029 68789.1793 -19269.3383 -19303.2029 BRACKET: 6.49584e-10 0.000250513 761.942 763.659 763.833 ENERGY: 151 876.1563 326.3370 0.0000 0.0000 -222424.1336 2795.3013 349.5855 0.0000 0.0000 -218076.7534 0.0000 -218076.7534 -218076.7534 0.0000 -19269.3382 -19303.2029 68789.1793 -19269.3382 -19303.2029 BRACKET: 1.23421e-10 0.000116661 763.477 763.659 763.833 ENERGY: 152 876.1564 326.3370 0.0000 0.0000 -222424.1337 2795.3013 349.5855 0.0000 0.0000 -218076.7535 0.0000 -218076.7535 -218076.7535 0.0000 -19269.3383 -19303.2029 68789.1793 -19269.3383 -19303.2029 BRACKET: 7.08046e-11 6.93559e-05 763.645 763.659 763.833 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 184.149 ENERGY: 153 732.1317 325.6839 0.0000 0.0000 -222733.7921 2698.0721 372.0507 0.0000 0.0000 -218605.8537 0.0000 -218605.8537 -218605.8537 0.0000 -19912.5469 -19902.7435 68789.1793 -19912.5469 -19902.7435 ENERGY: 154 885.0939 366.5994 0.0000 0.0000 -223037.4569 2646.6650 395.8093 0.0000 0.0000 -218743.2894 0.0000 -218743.2894 -218743.2894 0.0000 -20985.6426 -20300.1815 68789.1793 -20985.6426 -20300.1815 ENERGY: 155 2042.1572 606.0875 0.0000 0.0000 -223626.9845 2676.7552 447.2066 0.0000 0.0000 -217854.7780 0.0000 -217854.7780 -217854.7780 0.0000 -24426.7812 -20507.6336 68789.1793 -24426.7812 -20507.6336 BRACKET: 0.0011854 888.511 -840569 143107 2.11199e+06 ENERGY: 156 844.6520 357.8391 0.0000 0.0000 -222993.5669 2651.3918 392.2659 0.0000 0.0000 -218747.4182 0.0000 -218747.4182 -218747.4182 0.0000 -20802.2185 -20254.4573 68789.1793 -20802.2185 -20254.4573 BRACKET: 0.000395132 141.564 -840569 319.662 143107 ENERGY: 157 823.8001 353.1697 0.0000 0.0000 -222967.7856 2654.5978 390.2019 0.0000 0.0000 -218746.0160 0.0000 -218746.0160 -218746.0160 0.0000 -20699.0104 -20225.7436 68789.1793 -20699.0104 -20225.7436 BRACKET: 9.13451e-05 4.12876 -83427.1 319.662 143107 ENERGY: 158 842.4718 357.3568 0.0000 0.0000 -222990.9896 2651.6979 392.0591 0.0000 0.0000 -218747.4040 0.0000 -218747.4040 -218747.4040 0.0000 -20791.7459 -20251.6409 68789.1793 -20791.7459 -20251.6409 BRACKET: 6.09664e-05 4.12876 -8052.82 319.662 143107 ENERGY: 159 844.4330 357.7907 0.0000 0.0000 -222993.3096 2651.4223 392.2452 0.0000 0.0000 -218747.4184 0.0000 -218747.4184 -218747.4184 0.0000 -20801.1707 -20254.1772 68789.1793 -20801.1707 -20254.1772 BRACKET: 3.37541e-06 0.014447 -8052.82 -517.547 319.662 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 844.4802 357.8011 0.0000 0.0000 -222993.3649 2651.4157 392.2497 0.0000 0.0000 -218747.4182 0.0000 -218747.4182 -218747.4182 0.0000 -20801.3967 -20254.2376 68789.1793 -20801.3967 -20254.2376 BRACKET: 3.11071e-06 0.014447 -8052.82 -517.547 -336.908 ENERGY: 161 844.4377 357.7917 0.0000 0.0000 -222993.3152 2651.4216 392.2457 0.0000 0.0000 -218747.4184 0.0000 -218747.4184 -218747.4184 0.0000 -20801.1933 -20254.1833 68789.1793 -20801.1933 -20254.1833 BRACKET: 7.2836e-08 0.00027633 -517.547 -499.496 -336.908 ENERGY: 162 844.4420 357.7927 0.0000 0.0000 -222993.3200 2651.4210 392.2461 0.0000 0.0000 -218747.4182 0.0000 -218747.4182 -218747.4182 0.0000 -20801.2137 -20254.1888 68789.1793 -20801.2137 -20254.1888 BRACKET: 1.38388e-08 0.000205651 -517.547 -499.496 -483.24 ENERGY: 163 844.4381 357.7918 0.0000 0.0000 -222993.3154 2651.4216 392.2457 0.0000 0.0000 -218747.4182 0.0000 -218747.4182 -218747.4182 0.0000 -20801.1953 -20254.1838 68789.1793 -20801.1953 -20254.1838 BRACKET: 7.93912e-09 0.000251602 -517.547 -499.496 -497.877 ENERGY: 164 844.4378 357.7917 0.0000 0.0000 -222993.3151 2651.4216 392.2457 0.0000 0.0000 -218747.4183 0.0000 -218747.4183 -218747.4183 0.0000 -20801.1935 -20254.1833 68789.1793 -20801.1935 -20254.1833 BRACKET: 7.34915e-09 0.000129717 -517.547 -499.496 -499.334 ENERGY: 165 844.4377 357.7917 0.0000 0.0000 -222993.3152 2651.4216 392.2457 0.0000 0.0000 -218747.4184 0.0000 -218747.4184 -218747.4184 0.0000 -20801.1934 -20254.1833 68789.1793 -20801.1934 -20254.1833 BRACKET: 7.29015e-09 3.14535e-05 -517.547 -499.496 -499.476 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 155.827 ENERGY: 166 738.1452 347.8487 0.0000 0.0000 -223254.5824 2560.7308 412.0616 0.0000 0.0000 -219195.7962 0.0000 -219195.7962 -219195.7962 0.0000 -21373.6448 -20809.7376 68789.1793 -21373.6448 -20809.7376 ENERGY: 167 869.1212 372.9391 0.0000 0.0000 -223510.4660 2507.4091 432.9341 0.0000 0.0000 -219328.0625 0.0000 -219328.0625 -219328.0625 0.0000 -22305.9098 -21198.2784 68789.1793 -22305.9098 -21198.2784 ENERGY: 168 1866.9695 525.9857 0.0000 0.0000 -224005.9276 2511.8957 477.8494 0.0000 0.0000 -218623.2273 0.0000 -218623.2273 -218623.2273 0.0000 -25261.2586 -21477.3363 68789.1793 -25261.2586 -21477.3363 BRACKET: 0.00116737 704.835 -746759 68636.3 1.76248e+06 ENERGY: 169 845.1970 368.9011 0.0000 0.0000 -223485.1244 2511.0879 430.7993 0.0000 0.0000 -219329.1391 0.0000 -219329.1391 -219329.1391 0.0000 -22196.3573 -21166.8553 68789.1793 -22196.3573 -21166.8553 BRACKET: 0.000389124 133.343 -746759 -13437.5 68636.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 848.9417 369.5379 0.0000 0.0000 -223489.2701 2510.4616 431.1476 0.0000 0.0000 -219329.1813 0.0000 -219329.1813 -219329.1813 0.0000 -22214.0138 -21172.1029 68789.1793 -22214.0138 -21172.1029 BRACKET: 3.89124e-05 1.11887 -13437.5 -33.361 68636.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 139.162 ENERGY: 171 734.5640 334.0766 0.0000 0.0000 -223681.5192 2441.8791 448.9118 0.0000 0.0000 -219722.0876 0.0000 -219722.0876 -219722.0876 0.0000 -22229.3528 -21593.7418 68789.1793 -22229.3528 -21593.7418 ENERGY: 172 807.5616 331.6673 0.0000 0.0000 -223869.8389 2404.2452 467.5898 0.0000 0.0000 -219858.7750 0.0000 -219858.7750 -219858.7750 0.0000 -22558.6366 -21877.3600 68789.1793 -22558.6366 -21877.3600 ENERGY: 173 1517.9344 431.7798 0.0000 0.0000 -224234.4052 2421.4406 507.6868 0.0000 0.0000 -219355.5636 0.0000 -219355.5636 -219355.5636 0.0000 -24161.5680 -22031.3516 68789.1793 -24161.5680 -22031.3516 BRACKET: 0.0011246 503.211 -705984 -22963.8 1.37761e+06 ENERGY: 174 844.6166 335.2418 0.0000 0.0000 -223907.0319 2400.3817 471.4350 0.0000 0.0000 -219855.3568 0.0000 -219855.3568 -219855.3568 0.0000 -22662.4116 -21917.7580 68789.1793 -22662.4116 -21917.7580 BRACKET: 0.000449839 136.687 -705984 -22963.8 114261 ENERGY: 175 813.2451 332.1702 0.0000 0.0000 -223876.0802 2403.5130 468.2312 0.0000 0.0000 -219858.9205 0.0000 -219858.9205 -219858.9205 0.0000 -22575.1449 -21884.5146 68789.1793 -22575.1449 -21884.5146 BRACKET: 7.49732e-05 3.56378 -22963.8 -5.84673 114261 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 122.978 ENERGY: 176 706.4609 288.6375 0.0000 0.0000 -224031.3026 2351.7919 484.1118 0.0000 0.0000 -220200.3006 0.0000 -220200.3006 -220200.3006 0.0000 -22615.0676 -22215.4935 68789.1793 -22615.0676 -22215.4935 ENERGY: 177 753.7023 282.2237 0.0000 0.0000 -224183.7479 2325.3209 500.7835 0.0000 0.0000 -220321.7174 0.0000 -220321.7174 -220321.7174 0.0000 -22933.9075 -22433.7763 68789.1793 -22933.9075 -22433.7763 ENERGY: 178 1326.6541 374.5105 0.0000 0.0000 -224480.5350 2350.6885 536.5002 0.0000 0.0000 -219892.1817 0.0000 -219892.1817 -219892.1817 0.0000 -24403.1892 -22521.2549 68789.1793 -24403.1892 -22521.2549 BRACKET: 0.00110117 429.536 -630771 -29776.4 1.21264e+06 ENERGY: 179 781.9181 285.2430 0.0000 0.0000 -224213.9038 2323.0793 504.2128 0.0000 0.0000 -220319.4507 0.0000 -220319.4507 -220319.4507 0.0000 -23031.1103 -22463.7749 68789.1793 -23031.1103 -22463.7749 BRACKET: 0.000440467 121.417 -630771 -29776.4 91432.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 760.0433 282.8340 0.0000 0.0000 -224191.1586 2324.6756 501.6223 0.0000 0.0000 -220321.9833 0.0000 -220321.9833 -220321.9833 0.0000 -22956.7268 -22441.5552 68789.1793 -22956.7268 -22441.5552 BRACKET: 7.34112e-05 2.53268 -29776.4 -67.0382 91432.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 103.267 ENERGY: 181 684.2900 261.3711 0.0000 0.0000 -224347.6475 2282.6969 515.2304 0.0000 0.0000 -220604.0590 0.0000 -220604.0590 -220604.0590 0.0000 -23348.5376 -22736.0927 68789.1793 -23348.5376 -22736.0927 ENERGY: 182 759.3946 263.5079 0.0000 0.0000 -224503.0216 2262.1256 529.4885 0.0000 0.0000 -220688.5051 0.0000 -220688.5051 -220688.5051 0.0000 -23980.3904 -22936.5327 68789.1793 -23980.3904 -22936.5327 ENERGY: 183 1378.9712 335.6156 0.0000 0.0000 -224810.6905 2283.9728 559.9542 0.0000 0.0000 -220252.1767 0.0000 -220252.1767 -220252.1767 0.0000 -25975.3988 -23060.6678 68789.1793 -25975.3988 -23060.6678 BRACKET: 0.00110489 436.328 -498540 41137.4 1.15209e+06 ENERGY: 184 744.9806 262.2630 0.0000 0.0000 -224487.5325 2263.2344 528.0334 0.0000 0.0000 -220689.0211 0.0000 -220689.0211 -220689.0211 0.0000 -23906.2972 -22920.6557 68789.1793 -23906.2972 -22920.6557 BRACKET: 0.000368296 84.962 -498540 -13191.8 41137.4 ENERGY: 185 748.3336 262.5440 0.0000 0.0000 -224491.2878 2262.9463 528.3856 0.0000 0.0000 -220689.0783 0.0000 -220689.0783 -220689.0783 0.0000 -23924.0287 -22924.5796 68789.1793 -23924.0287 -22924.5796 BRACKET: 3.68296e-05 0.573185 -13191.8 -26.643 41137.4 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 85.7924 ENERGY: 186 701.0623 243.4569 0.0000 0.0000 -224642.6264 2228.4474 539.6403 0.0000 0.0000 -220930.0194 0.0000 -220930.0194 -220930.0194 0.0000 -24187.2431 -23185.9372 68789.1793 -24187.2431 -23185.9372 ENERGY: 187 764.2858 247.3480 0.0000 0.0000 -224792.5484 2210.2763 551.4242 0.0000 0.0000 -221019.2140 0.0000 -221019.2140 -221019.2140 0.0000 -24647.4244 -23374.7831 68789.1793 -24647.4244 -23374.7831 ENERGY: 188 1227.2201 325.0288 0.0000 0.0000 -225088.1447 2221.8565 576.5796 0.0000 0.0000 -220737.4598 0.0000 -220737.4598 -220737.4598 0.0000 -26164.9123 -23539.3819 68789.1793 -26164.9123 -23539.3819 BRACKET: 0.00110787 281.754 -447162 -35552.4 803382 ENERGY: 189 790.2691 250.8991 0.0000 0.0000 -224822.3626 2208.5666 553.8445 0.0000 0.0000 -221018.7833 0.0000 -221018.7833 -221018.7833 0.0000 -24763.2698 -23403.9961 68789.1793 -24763.2698 -23403.9961 BRACKET: 0.000443147 89.1946 -447162 -35552.4 47166.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 774.9000 248.7597 0.0000 0.0000 -224805.3594 2209.4638 552.4613 0.0000 0.0000 -221019.7747 0.0000 -221019.7747 -221019.7747 0.0000 -24696.1926 -23387.6603 68789.1793 -24696.1926 -23387.6603 BRACKET: 7.38579e-05 0.991319 -35552.4 -42.3458 47166.1 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 83.8242 ENERGY: 191 707.2819 242.7996 0.0000 0.0000 -224942.4550 2183.9502 562.7331 0.0000 0.0000 -221245.6903 0.0000 -221245.6903 -221245.6903 0.0000 -24582.1086 -23600.7759 68789.1793 -24582.1086 -23600.7759 ENERGY: 192 734.0070 252.3317 0.0000 0.0000 -225079.2756 2172.6946 573.5125 0.0000 0.0000 -221346.7298 0.0000 -221346.7298 -221346.7298 0.0000 -24651.9938 -23752.0038 68789.1793 -24651.9938 -23752.0038 ENERGY: 193 1070.2203 319.4263 0.0000 0.0000 -225351.8343 2192.5765 596.5940 0.0000 0.0000 -221173.0171 0.0000 -221173.0171 -221173.0171 0.0000 -25344.3039 -23869.2260 68789.1793 -25344.3039 -23869.2260 BRACKET: 0.00103305 173.713 -474461 -112302 619897 ENERGY: 194 761.1902 258.4389 0.0000 0.0000 -225121.3515 2172.0725 576.9356 0.0000 0.0000 -221352.7143 0.0000 -221352.7143 -221352.7143 0.0000 -24710.5936 -23786.1346 68789.1793 -24710.5936 -23786.1346 BRACKET: 0.000688697 179.697 -112302 -564.985 619897 ENERGY: 195 779.9181 262.4369 0.0000 0.0000 -225144.4431 2172.2999 578.8361 0.0000 0.0000 -221350.9522 0.0000 -221350.9522 -221350.9522 0.0000 -24750.2051 -23802.3819 68789.1793 -24750.2051 -23802.3819 BRACKET: 0.000164344 5.98449 -112302 -564.985 60898.6 ENERGY: 196 762.9418 258.8181 0.0000 0.0000 -225123.6612 2172.0771 577.1250 0.0000 0.0000 -221352.6993 0.0000 -221352.6993 -221352.6993 0.0000 -24714.3183 -23787.8397 68789.1793 -24714.3183 -23787.8397 BRACKET: 0.000111909 5.98449 -112302 -564.985 5577.83 ENERGY: 197 761.3642 258.4766 0.0000 0.0000 -225121.5821 2172.0728 576.9545 0.0000 0.0000 -221352.7141 0.0000 -221352.7141 -221352.7141 0.0000 -24710.9617 -23786.3038 68789.1793 -24710.9617 -23786.3038 BRACKET: 0.000106666 5.98449 -112302 -564.985 49.2609 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 84.2018 ENERGY: 198 689.3969 253.2792 0.0000 0.0000 -225253.7792 2156.6246 586.9228 0.0000 0.0000 -221567.5556 0.0000 -221567.5556 -221567.5556 0.0000 -24476.6781 -23950.8471 68789.1793 -24476.6781 -23950.8471 ENERGY: 199 706.9043 261.4900 0.0000 0.0000 -225386.0755 2154.9213 597.4024 0.0000 0.0000 -221665.3574 0.0000 -221665.3574 -221665.3574 0.0000 -24425.2850 -24055.7336 68789.1793 -24425.2850 -24055.7336 Info: Initial time: 1 CPUs 0.906722 s/step 10.4945 days/ns 25620 kB memory TIMING: 200 CPU: 178.846, 0.886665/step Wall: 182.381, 0.908365/step, 0.000252324 hours remaining, 25620 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 1012.1096 317.2751 0.0000 0.0000 -225650.8442 2193.0305 619.8956 0.0000 0.0000 -221508.5334 0.0000 -221508.5334 -221508.5334 0.0000 -24870.6088 -24085.1771 68789.1793 -24870.6088 -24085.1771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 BRACKET: 0.000974874 156.824 -480798 -121138 607248 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES ENERGY: 201 706.9043 261.4900 0.0000 0.0000 -225386.0755 2154.9213 597.4024 0.0000 0.0000 -221665.3574 0.0000 -221665.3574 -221665.3574 0.0000 -24425.2850 -24055.7336 68789.1793 -24425.2850 -24055.7336 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 201 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 201 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 201 ========================================== WallClock: 209.946671 CPUTime: 204.970840 Memory: 25620 kB