Charm++: scheduler running in netpoll mode. Info: NAMD 2.6 for Linux-i686-Clustermatic4-TCP 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-clustermatic-tcp-iccstatic Info: Built Wed Aug 30 12:58:29 CDT 2006 by jim on portia.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686-Clustermatic4-TCP 48 portia.ks.uiuc.edu jcomer Info: Running on 48 processors. Info: 7392 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 75 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 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.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 1163411058 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 Warning: VDW TYPE NAME NS MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NB MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME N2 MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NC MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NA MATCHES PARAMETER TYPE NAME N* Info: **************************** Info: STRUCTURE SUMMARY: Info: 7832 ATOMS Info: 6869 BONDS Info: 8994 ANGLES Info: 732 DIHEDRALS Info: 45 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1771 CONSTRAINTS Info: 23496 DEGREES OF FREEDOM Info: 3963 HYDROGEN GROUPS Info: TOTAL MASS = 77297.6 amu Info: TOTAL CHARGE = -0.000154442 e Info: ***************************** Info: Entering startup phase 0 with 7392 kB of memory in use. Info: Entering startup phase 1 with 7392 kB of memory in use. Info: Entering startup phase 2 with 7392 kB of memory in use. Info: Entering startup phase 3 with 7392 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (0) HAS 2948 ATOMS Info: CREATING 966 COMPUTE OBJECTS Info: Entering startup phase 4 with 7392 kB of memory in use. Info: PME using 48 and 48 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME TRANS LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7392 kB of memory in use. Info: Entering startup phase 6 with 7392 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7392 kB of memory in use. Info: CREATING 966 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 7392 kB of memory in use. Info: Finished startup with 7392 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 2504.8439 831.6688 139.2591 0.0002 -220917.6620 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 101160.5579 99999999.9999 99999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 5.61145e+08 ENERGY: 1 4585.8898 1201.0625 139.2554 0.0002 -221236.0797 9056733.5739 0.0000 0.0000 0.0000 8841423.7021 0.0000 8841423.7021 8841423.7021 0.0000 24874804.1377 24865051.7522 101160.5579 24874804.1377 24865051.7522 ENERGY: 2 10701.8266 2243.9175 139.2516 0.0002 -220620.5508 368494.6577 0.0000 0.0000 0.0000 160959.1029 0.0000 160959.1029 160959.1029 0.0000 987029.8541 1003777.3164 101160.5579 987029.8541 1003777.3164 ENERGY: 3 35490.2248 5699.7474 139.2442 0.0002 -219139.9704 28730281.6233 0.0001 0.0000 0.0000 28552470.8696 0.0000 28552470.8696 28552470.8696 0.0000 78916133.8592 78993717.6116 101160.5579 78916133.8592 78993717.6116 BRACKET: 3e-06 2.83915e+07 -1.15408e+12 6.45034e+10 4.07952e+11 ENERGY: 4 18119.8659 3336.2509 139.2488 0.0002 -220013.7648 990645.4077 0.0001 0.0000 0.0000 792227.0088 0.0000 792227.0088 792227.0088 0.0000 2690972.5602 2731026.0026 101160.5579 2690972.5602 2731026.0026 BRACKET: 1.76393e-06 8.68046e+06 -1.15408e+12 6.45034e+10 3.30094e+11 ENERGY: 5 7888.6293 1778.9253 139.2531 0.0002 -220889.9431 555869.3958 0.0000 0.0000 0.0000 344786.2606 0.0000 344786.2606 344786.2606 0.0000 1505088.6691 1512883.9129 101160.5579 1505088.6691 1512883.9129 BRACKET: 1.1459e-06 631268 -1.88644e+11 6.45034e+10 3.30094e+11 ENERGY: 6 13251.0178 2642.1852 139.2506 0.0002 -220395.7726 456503.2468 0.0000 0.0000 0.0000 252139.9280 0.0000 252139.9280 252139.9280 0.0000 1226654.4668 1253737.4450 101160.5579 1226654.4668 1253737.4450 BRACKET: 6.73762e-07 183827 -1.88644e+11 6.45034e+10 2.43305e+11 ENERGY: 7 9557.4360 2057.8500 139.2522 0.0002 -220727.2687 381804.1695 0.0000 0.0000 0.0000 172831.4393 0.0000 172831.4393 172831.4393 0.0000 1024758.0668 1036913.6614 101160.5579 1024758.0668 1036913.6614 BRACKET: 4.37694e-07 91180.8 -5.1932e+10 6.45034e+10 2.43305e+11 ENERGY: 8 11634.4428 2392.2971 139.2512 0.0002 -220536.2907 385942.4297 0.0000 0.0000 0.0000 179572.1304 0.0000 179572.1304 179572.1304 0.0000 1034119.3999 1054136.8392 101160.5579 1034119.3999 1054136.8392 BRACKET: 2.57354e-07 18613 -5.1932e+10 6.45034e+10 1.31638e+11 ENERGY: 9 10254.4956 2171.7004 139.2518 0.0002 -220661.8179 368095.8936 0.0000 0.0000 0.0000 159999.5239 0.0000 159999.5239 159999.5239 0.0000 986371.8252 1001479.7651 101160.5579 986371.8252 1001479.7651 BRACKET: 1.45898e-07 12831.9 -5.1932e+10 2.32859e+10 6.45034e+10 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 9984.3444 2127.7657 139.2520 0.0002 -220687.0169 371050.8357 0.0000 0.0000 0.0000 162615.1811 0.0000 162615.1811 162615.1811 0.0000 994761.2154 1008793.8734 101160.5579 994761.2154 1008793.8734 BRACKET: 9.01699e-08 2615.66 -3.82736e+09 2.32859e+10 6.45034e+10 ENERGY: 11 10423.8695 2199.1226 139.2518 0.0002 -220646.1277 367528.6043 0.0000 0.0000 0.0000 159644.7208 0.0000 159644.7208 159644.7208 0.0000 984648.4046 1000395.2902 101160.5579 984648.4046 1000395.2902 BRACKET: 5.57281e-08 1314.38 2.32859e+10 3.93376e+10 6.45034e+10 ENERGY: 12 10529.4699 2216.1714 139.2517 0.0002 -220636.3847 367630.2537 0.0000 0.0000 0.0000 159878.7623 0.0000 159878.7623 159878.7623 0.0000 984819.6787 1000953.2176 101160.5579 984819.6787 1000953.2176 BRACKET: 3.44419e-08 354.803 2.32859e+10 3.93376e+10 4.90495e+10 ENERGY: 13 10358.9569 2188.6243 139.2518 0.0002 -220652.1315 367636.6269 0.0000 0.0000 0.0000 159671.3287 0.0000 159671.3287 159671.3287 0.0000 985005.7602 1000510.6480 101160.5579 985005.7602 1000510.6480 BRACKET: 2.12862e-08 234.041 3.32594e+10 3.93376e+10 4.90495e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 5.66172e+07 ENERGY: 14 10396.1357 2273.3337 139.2481 0.0002 -220808.5747 139708.2793 0.0001 0.0000 0.0000 -68291.5775 0.0000 -68291.5775 -68291.5775 0.0000 357448.1062 367546.1347 101160.5579 357448.1062 367546.1347 ENERGY: 15 10691.2336 2363.4340 139.2444 0.0002 -220921.8729 124015.9672 0.0001 0.0000 0.0000 -83711.9934 0.0000 -83711.9934 -83711.9934 0.0000 313785.0225 323924.1357 101160.5579 313785.0225 323924.1357 ENERGY: 16 12147.7611 2581.9043 139.2370 0.0002 -220964.0684 222294.8187 0.0003 0.0000 0.0000 16199.6534 0.0000 16199.6534 16199.6534 0.0000 582875.5240 601152.2040 101160.5579 582875.5240 601152.2040 BRACKET: 3e-06 99911.6 -4.03274e+10 -2.88919e+08 8.57174e+10 ENERGY: 17 10781.9855 2380.8491 139.2437 0.0002 -220951.5374 124345.8158 0.0001 0.0000 0.0000 -83303.6429 0.0000 -83303.6429 -83303.6429 0.0000 314586.2473 324822.2512 101160.5579 314586.2473 324822.2512 BRACKET: 1.2e-06 15420.4 -4.03274e+10 -2.88919e+08 4.41744e+09 ENERGY: 18 10699.8154 2365.1635 139.2443 0.0002 -220924.6521 124007.2685 0.0001 0.0000 0.0000 -83713.1600 0.0000 -83713.1600 -83713.1600 0.0000 313750.5036 323897.1061 101160.5579 313750.5036 323897.1061 BRACKET: 2e-07 409.517 -2.88919e+08 1.72383e+08 4.41744e+09 ENERGY: 19 10696.5967 2364.5172 139.2444 0.0002 -220923.6092 124009.4470 0.0001 0.0000 0.0000 -83713.8036 0.0000 -83713.8036 -83713.8036 0.0000 313760.4561 323904.2100 101160.5579 313760.4561 323904.2100 BRACKET: 2e-08 1.81028 -2.88919e+08 -34589.7 1.72383e+08 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 973887 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 10694.5133 2376.1812 139.2407 0.0002 -220935.4321 115036.6114 0.0002 0.0000 0.0000 -92688.8851 0.0000 -92688.8851 -92688.8851 0.0000 288985.8089 298872.2965 101160.5579 288985.8089 298872.2965 ENERGY: 21 10698.3259 2389.1418 139.2370 0.0002 -220945.8649 107368.8264 0.0003 0.0000 0.0000 -100350.3334 0.0000 -100350.3334 -100350.3334 0.0000 267802.2166 277507.4149 101160.5579 267802.2166 277507.4149 ENERGY: 22 10723.6869 2418.4067 139.2297 0.0003 -220962.7150 94985.3756 0.0005 0.0000 0.0000 -112696.0153 0.0000 -112696.0153 -112696.0153 0.0000 233556.9349 243050.4821 101160.5579 233556.9349 243050.4821 ENERGY: 23 10845.7094 2484.8321 139.2150 0.0003 -220981.6540 78012.0923 0.0011 0.0000 0.0000 -129499.8038 0.0000 -129499.8038 -129499.8038 0.0000 186502.2710 195898.3812 101160.5579 186502.2710 195898.3812 ENERGY: 24 11377.5386 2617.0853 139.1858 0.0003 -220973.5797 60728.3058 0.0030 0.0000 0.0000 -146111.4608 0.0000 -146111.4608 -146111.4608 0.0000 138153.6386 147808.8244 101160.5579 138153.6386 147808.8244 ENERGY: 25 13587.4999 3012.2395 139.1278 0.0006 -220863.5747 66417.0571 0.0098 0.0000 0.0000 -137707.6401 0.0000 -137707.6401 -137707.6401 0.0000 151604.8415 160635.5313 101160.5579 151604.8415 160635.5313 BRACKET: 2.4e-05 16611.7 -3.25559e+09 -1.14662e+09 2.91274e+09 ENERGY: 26 11965.3070 2725.8147 139.1658 0.0004 -220945.0507 56493.7284 0.0049 0.0000 0.0000 -149621.0294 0.0000 -149621.0294 -149621.0294 0.0000 125854.4561 135697.8764 101160.5579 125854.4561 135697.8764 BRACKET: 1.6e-05 11913.4 -1.14662e+09 -1.37704e+08 2.91274e+09 ENERGY: 27 12098.5648 2749.8634 139.1620 0.0004 -220938.2091 56289.8100 0.0053 0.0000 0.0000 -149660.8032 0.0000 -149660.8032 -149660.8032 0.0000 125157.3711 135016.2196 101160.5579 125157.3711 135016.2196 BRACKET: 1.05133e-05 11953.2 -1.37704e+08 6.34743e+07 2.91274e+09 ENERGY: 28 12056.1084 2742.2154 139.1632 0.0004 -220940.3945 56331.7530 0.0052 0.0000 0.0000 -149671.1489 0.0000 -149671.1489 -149671.1489 0.0000 125315.7903 135170.9371 101160.5579 125315.7903 135170.9371 BRACKET: 1.05133e-06 50.1195 -1.37704e+08 -487572 6.34743e+07 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 344624 ENERGY: 29 12263.8236 2819.8934 139.1500 0.0005 -220979.4801 50503.1527 0.0068 0.0000 0.0000 -155253.4531 0.0000 -155253.4531 -155253.4531 0.0000 109023.3563 119745.5957 101160.5579 109023.3563 119745.5957 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 12497.1234 2909.5025 139.1368 0.0005 -221012.1713 47873.5565 0.0086 0.0000 0.0000 -157592.8431 0.0000 -157592.8431 -157592.8431 0.0000 101528.6409 112591.1107 101160.5579 101528.6409 112591.1107 ENERGY: 31 13038.2149 2993.5365 139.1106 0.0007 -221067.7331 44889.3350 0.0128 0.0000 0.0000 -160007.5226 0.0000 -160007.5226 -160007.5226 0.0000 92765.1146 104338.0755 101160.5579 92765.1146 104338.0755 ENERGY: 32 14436.4774 3097.6345 139.0585 0.0010 -221182.7116 44954.6662 0.0238 0.0000 0.0000 -158554.8502 0.0000 -158554.8502 -158554.8502 0.0000 91640.2042 104641.6776 101160.5579 91640.2042 104641.6776 BRACKET: 1.67152e-05 2414.68 -6.23697e+08 -2.76209e+08 6.36388e+08 ENERGY: 33 13462.8475 3007.3068 139.0929 0.0008 -221104.7670 43890.3567 0.0162 0.0000 0.0000 -160605.1462 0.0000 -160605.1462 -160605.1462 0.0000 89605.8869 101592.1278 101160.5579 89605.8869 101592.1278 BRACKET: 1.11435e-05 2050.3 -2.76209e+08 -3.14394e+07 6.36388e+08 ENERGY: 34 13551.0189 3012.6597 139.0894 0.0008 -221112.1542 43800.8536 0.0169 0.0000 0.0000 -160608.5150 0.0000 -160608.5150 -160608.5150 0.0000 89276.1106 101352.3038 101160.5579 89276.1106 101352.3038 BRACKET: 7.35823e-06 2053.66 -3.14394e+07 2.27007e+07 6.36388e+08 ENERGY: 35 13514.1018 3010.3236 139.0908 0.0008 -221109.0719 43833.5795 0.0166 0.0000 0.0000 -160611.9588 0.0000 -160611.9588 -160611.9588 0.0000 89401.0410 101439.4204 101160.5579 89401.0410 101439.4204 BRACKET: 7.35823e-07 6.81263 -3.14394e+07 -135629 2.27007e+07 NEW SEARCH DIRECTION INITIAL STEP: 8e-06 GRADIENT TOLERANCE: 83408.6 ENERGY: 36 13448.2477 3016.4397 139.0648 0.0010 -221139.8291 40283.9162 0.0225 0.0000 0.0000 -164252.1372 0.0000 -164252.1372 -164252.1372 0.0000 79544.2691 91422.3256 101160.5579 79544.2691 91422.3256 ENERGY: 37 13410.8508 3030.2673 139.0389 0.0012 -221172.8532 38006.8994 0.0293 0.0000 0.0000 -166585.7662 0.0000 -166585.7662 -166585.7662 0.0000 73194.4283 85152.4745 101160.5579 73194.4283 85152.4745 ENERGY: 38 13426.2004 3078.0483 138.9875 0.0018 -221234.7024 34678.0498 0.0456 0.0000 0.0000 -169913.3690 0.0000 -169913.3690 -169913.3690 0.0000 63813.6628 76069.4148 101160.5579 63813.6628 76069.4148 ENERGY: 39 13859.3635 3231.9867 138.8865 0.0032 -221341.0139 30098.2047 0.0891 0.0000 0.0000 -174012.4800 0.0000 -174012.4800 -174012.4800 0.0000 50501.5367 63653.5363 101160.5579 50501.5367 63653.5363 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 16620.0402 3680.6868 138.6914 0.0077 -221470.0341 28483.7247 0.2194 0.0000 0.0000 -172546.6640 0.0000 -172546.6640 -172546.6640 0.0000 43457.9277 60435.3724 101160.5579 43457.9277 60435.3724 BRACKET: 7.13213e-05 4099.11 -2.34899e+08 -1.16412e+08 3.62879e+08 ENERGY: 41 14629.8441 3390.7621 138.8082 0.0048 -221406.7577 27834.6569 0.1337 0.0000 0.0000 -175412.5479 0.0000 -175412.5479 -175412.5479 0.0000 43436.1177 57607.0194 101160.5579 43436.1177 57607.0194 BRACKET: 4.75475e-05 2865.88 -1.16412e+08 -3.03985e+07 3.62879e+08 ENERGY: 42 14810.4536 3421.8633 138.7944 0.0051 -221416.5925 27560.7832 0.1427 0.0000 0.0000 -175484.5502 0.0000 -175484.5502 -175484.5502 0.0000 42506.5657 56895.7395 101160.5579 42506.5657 56895.7395 BRACKET: 2.87514e-05 2937.89 -3.03985e+07 -1.21563e+07 3.62879e+08 ENERGY: 43 14955.8652 3445.8783 138.7840 0.0053 -221423.6139 27386.5627 0.1496 0.0000 0.0000 -175496.3688 0.0000 -175496.3688 -175496.3688 0.0000 41888.8996 56452.5433 101160.5579 41888.8996 56452.5433 BRACKET: 2.53918e-05 2949.7 -1.21563e+07 3.09803e+06 3.62879e+08 ENERGY: 44 14926.1941 3441.0454 138.7861 0.0052 -221422.2391 27418.9274 0.1482 0.0000 0.0000 -175497.1327 0.0000 -175497.1327 -175497.1327 0.0000 42005.9596 56534.0282 101160.5579 42005.9596 56534.0282 BRACKET: 2.53918e-06 12.5825 -1.21563e+07 -74098.8 3.09803e+06 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 13671 ENERGY: 45 13994.6380 3350.0003 138.7079 0.0076 -221506.8435 25450.2011 0.2164 0.0000 0.0000 -178573.0722 0.0000 -178573.0722 -178573.0722 0.0000 37210.5997 50888.8937 101160.5579 37210.5997 50888.8937 ENERGY: 46 13152.0808 3271.1919 138.6319 0.0103 -221554.2912 24023.8021 0.2975 0.0000 0.0000 -180968.2767 0.0000 -180968.2767 -180968.2767 0.0000 33836.7261 46737.8381 101160.5579 33836.7261 46737.8381 ENERGY: 47 11737.3500 3150.2679 138.4863 0.0172 -221560.1954 22142.1842 0.4983 0.0000 0.0000 -184391.3915 0.0000 -184391.3915 -184391.3915 0.0000 29599.3120 41408.6202 101160.5579 29599.3120 41408.6202 ENERGY: 48 10013.3088 3053.2507 138.2201 0.0363 -221731.5488 20888.3755 1.0548 0.0000 0.0000 -187637.3026 0.0000 -187637.3026 -187637.3026 0.0000 27413.9187 38102.8788 101160.5579 27413.9187 38102.8788 ENERGY: 49 11115.3213 3406.4680 137.7889 0.0961 -222171.0947 37475.4852 2.7864 0.0000 0.0000 -170033.1488 0.0000 -170033.1488 -170033.1488 0.0000 72477.7670 83214.4928 101160.5579 72477.7670 83214.4928 BRACKET: 0.000308891 17604.2 -5.3435e+07 -8.54385e+06 2.93882e+08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 9848.6102 3056.4499 138.1710 0.0410 -221777.5238 21027.1120 1.1908 0.0000 0.0000 -187705.9488 0.0000 -187705.9488 -187705.9488 0.0000 27923.2007 38473.8432 101160.5579 27923.2007 38473.8432 BRACKET: 0.000205927 17672.8 -8.54385e+06 2.05085e+06 2.93882e+08 ENERGY: 51 9875.3027 3055.2736 138.1802 0.0401 -221768.6961 20988.8776 1.1643 0.0000 0.0000 -187709.8576 0.0000 -187709.8576 -187709.8576 0.0000 27796.9090 38371.0974 101160.5579 27796.9090 38371.0974 BRACKET: 2.05927e-05 72.555 -8.54385e+06 -50064.4 2.05085e+06 ENERGY: 52 9872.5344 3055.3793 138.1793 0.0402 -221769.5782 20992.4412 1.1669 0.0000 0.0000 -187709.8369 0.0000 -187709.8369 -187709.8369 0.0000 27808.8834 38380.6579 101160.5579 27808.8834 38380.6579 BRACKET: 1.70631e-05 72.555 -8.54385e+06 -50064.4 158074 ENERGY: 53 9874.6265 3055.2991 138.1800 0.0401 -221768.9108 20989.7403 1.1649 0.0000 0.0000 -187709.8600 0.0000 -187709.8600 -187709.8600 0.0000 27799.8128 38373.4121 101160.5579 27799.8128 38373.4121 BRACKET: 3.92179e-07 0.0230676 -50064.4 590.406 158074 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 20549.9 ENERGY: 54 8580.0016 2960.9993 137.9895 0.0716 -222014.7194 17556.2037 2.0859 0.0000 0.0000 -192777.3679 0.0000 -192777.3679 -192777.3679 0.0000 19434.6825 29008.4033 101160.5579 19434.6825 29008.4033 ENERGY: 55 8681.4546 3010.7036 137.8418 0.1121 -222246.1398 18564.4893 3.2738 0.0000 0.0000 -191848.2646 0.0000 -191848.2646 -191848.2646 0.0000 22400.7279 31775.4908 101160.5579 22400.7279 31775.4908 BRACKET: 0.000106091 5067.51 -2.05499e+08 -3.85437e+07 1.0219e+08 ENERGY: 56 8458.1423 2961.5436 137.9339 0.0845 -222095.0441 17334.3908 2.4641 0.0000 0.0000 -193200.4849 0.0000 -193200.4849 -193200.4849 0.0000 18992.0622 28402.1255 101160.5579 18992.0622 28402.1255 BRACKET: 5.30457e-05 1352.22 -3.85437e+07 -6.80098e+06 1.0219e+08 ENERGY: 57 8453.6283 2963.5834 137.9238 0.0871 -222110.2457 17340.4561 2.5399 0.0000 0.0000 -193212.0270 0.0000 -193212.0270 -193212.0270 0.0000 19028.6152 28418.9628 101160.5579 19028.6152 28418.9628 BRACKET: 3.48097e-05 1363.76 -6.80098e+06 246156 1.0219e+08 ENERGY: 58 8453.8099 2963.3512 137.9248 0.0868 -222108.7271 17339.0358 2.5323 0.0000 0.0000 -193211.9863 0.0000 -193211.9863 -193211.9863 0.0000 19022.8854 28415.0399 101160.5579 19022.8854 28415.0399 BRACKET: 3.16768e-05 1363.76 -479922 246156 1.0219e+08 ENERGY: 59 8453.6831 2963.5040 137.9242 0.0870 -222109.7308 17339.9539 2.5374 0.0000 0.0000 -193212.0413 0.0000 -193212.0413 -193212.0413 0.0000 19026.6205 28417.5764 101160.5579 19026.6205 28417.5764 BRACKET: 3.48097e-07 0.0550062 -479922 -461.8 246156 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 8920.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 7578.0978 2842.2163 137.9083 0.1073 -222224.5351 15904.4393 3.1490 0.0000 0.0000 -195758.6171 0.0000 -195758.6171 -195758.6171 0.0000 15915.9550 24502.2085 101160.5579 15915.9550 24502.2085 ENERGY: 61 6880.1219 2742.8085 137.9023 0.1297 -222336.3957 15039.7231 3.8271 0.0000 0.0000 -197531.8830 0.0000 -197531.8830 -197531.8830 0.0000 14255.7925 22131.4931 101160.5579 14255.7925 22131.4931 ENERGY: 62 6027.9343 2613.9326 137.9197 0.1811 -222554.2267 13933.2871 5.3830 0.0000 0.0000 -199835.5889 0.0000 -199835.5889 -199835.5889 0.0000 12272.7840 19107.0135 101160.5579 12272.7840 19107.0135 ENERGY: 63 6499.6536 2658.3738 138.0722 0.3096 -222970.6166 13359.2940 9.2933 0.0000 0.0000 -200305.6201 0.0000 -200305.6201 -200305.6201 0.0000 11282.1131 17615.4629 101160.5579 11282.1131 17615.4629 ENERGY: 64 15114.7110 3863.1581 138.8418 0.6689 -223731.5194 58375.5110 20.3076 0.0000 0.0000 -146218.3209 0.0000 -146218.3209 -146218.3209 0.0000 130447.9135 144051.8760 101160.5579 130447.9135 144051.8760 BRACKET: 0.000436651 54087.3 -2.20552e+07 1.72536e+07 7.41407e+08 ENERGY: 65 5954.0508 2587.7884 137.9889 0.2513 -222798.5149 13312.3674 7.5166 0.0000 0.0000 -200798.5513 0.0000 -200798.5513 -200798.5513 0.0000 11153.3953 17440.1225 101160.5579 11153.3953 17440.1225 BRACKET: 0.00014555 962.962 -2.20552e+07 -598048 1.72536e+07 ENERGY: 66 5986.4414 2591.3710 137.9960 0.2569 -222815.9561 13295.0249 7.6858 0.0000 0.0000 -200797.1801 0.0000 -200797.1801 -200797.1801 0.0000 11121.7517 17396.2867 101160.5579 11121.7517 17396.2867 BRACKET: 9.03791e-05 962.962 -2.20552e+07 -598048 1.05022e+06 ENERGY: 67 5965.2545 2589.0028 137.9915 0.2533 -222804.8643 13305.5661 7.5780 0.0000 0.0000 -200799.2181 0.0000 -200799.2181 -200799.2181 0.0000 11140.9618 17422.8191 101160.5579 11140.9618 17422.8191 BRACKET: 6.13015e-06 2.03804 -598048 -773.131 1.05022e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 3565.67 ENERGY: 68 3741.7745 2117.8192 138.3981 0.3556 -223107.7511 11979.2870 11.0512 0.0000 0.0000 -205119.0656 0.0000 -205119.0656 -205119.0656 0.0000 10031.4762 13756.5916 101160.5579 10031.4762 13756.5916 ENERGY: 69 2796.6808 1760.1712 138.8704 0.4754 -223432.4355 11468.1075 15.1912 0.0000 0.0000 -207252.9389 0.0000 -207252.9389 -207252.9389 0.0000 10326.7647 12364.3738 101160.5579 10326.7647 12364.3738 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 4209.7468 1599.5049 140.0071 0.7677 -224121.4250 18140.0720 25.4714 0.0000 0.0000 -200005.8551 0.0000 -200005.8551 -200005.8551 0.0000 29708.5558 31698.0817 101160.5579 29708.5558 31698.0817 BRACKET: 0.000468356 7247.08 -2.04153e+07 -6.7281e+06 9.84461e+07 ENERGY: 71 2750.4500 1697.9400 138.9855 0.5048 -223508.2737 11475.4379 16.2133 0.0000 0.0000 -207428.7422 0.0000 -207428.7422 -207428.7422 0.0000 10616.1213 12390.6182 101160.5579 10616.1213 12390.6182 BRACKET: 0.000312238 7422.89 -6.7281e+06 -3.23681e+06 9.84461e+07 ENERGY: 72 2754.8591 1654.2383 139.0787 0.5286 -223568.7529 11526.1286 17.0446 0.0000 0.0000 -207476.8751 0.0000 -207476.8751 -207476.8751 0.0000 10939.5108 12536.7378 101160.5579 10939.5108 12536.7378 BRACKET: 0.000277153 7471.02 -3.23681e+06 -182960 9.84461e+07 ENERGY: 73 2788.8841 1619.3803 139.1643 0.5505 -223623.5516 11613.9425 17.8107 0.0000 0.0000 -207443.8192 0.0000 -207443.8192 -207443.8192 0.0000 11325.1510 12786.7298 101160.5579 11325.1510 12786.7298 BRACKET: 5.2659e-05 48.1329 -3.23681e+06 -182960 2.89534e+06 ENERGY: 74 2756.9933 1650.5558 139.0872 0.5308 -223574.2179 11532.9627 17.1204 0.0000 0.0000 -207476.9678 0.0000 -207476.9678 -207476.9678 0.0000 10973.6415 12556.2680 101160.5579 10973.6415 12556.2680 BRACKET: 2.49437e-05 33.1486 -182960 108929 2.89534e+06 ENERGY: 75 2756.1644 1651.9237 139.0840 0.5300 -223572.1800 11530.3675 17.0921 0.0000 0.0000 -207477.0184 0.0000 -207477.0184 -207477.0184 0.0000 10960.8092 12548.8524 101160.5579 10960.8092 12548.8524 BRACKET: 2.49437e-06 0.143234 -182960 -270.038 108929 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 3328.09 ENERGY: 76 2122.4046 1400.2137 139.6293 0.6562 -223937.5074 10405.8904 22.1275 0.0000 0.0000 -209846.5858 0.0000 -209846.5858 -209846.5858 0.0000 8658.7569 9289.6768 101160.5579 8658.7569 9289.6768 ENERGY: 77 2182.8325 1284.2619 140.2140 0.7965 -224301.5372 9913.9807 27.8288 0.0000 0.0000 -210751.6227 0.0000 -210751.6227 -210751.6227 0.0000 7546.2708 7768.1332 101160.5579 7546.2708 7768.1332 ENERGY: 78 3643.6262 1406.4737 141.4980 1.1187 -225018.8148 9734.7275 41.2292 0.0000 0.0000 -210050.1414 0.0000 -210050.1414 -210050.1414 0.0000 6021.5986 6928.0652 101160.5579 6021.5986 6928.0652 BRACKET: 0.000356907 905.037 -1.23067e+07 -3.33664e+06 8.23609e+06 ENERGY: 79 2430.1798 1292.5893 140.5402 0.8767 -224493.4680 9761.0547 31.1263 0.0000 0.0000 -210837.1010 0.0000 -210837.1010 -210837.1010 0.0000 7041.0107 7254.3132 101160.5579 7041.0107 7254.3132 BRACKET: 0.000237938 786.96 -3.33664e+06 544332 8.23609e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2387.4146 1288.2811 140.4928 0.8649 -224466.0031 9778.6576 30.6419 0.0000 0.0000 -210839.6502 0.0000 -210839.6502 -210839.6502 0.0000 7110.2129 7316.1730 101160.5579 7110.2129 7316.1730 BRACKET: 6.31613e-05 88.0276 -3.33664e+06 18022.5 544332 ENERGY: 81 2362.9598 1286.2023 140.4646 0.8580 -224449.5916 9789.8654 30.3544 0.0000 0.0000 -210838.8871 0.0000 -210838.8871 -210838.8871 0.0000 7152.0894 7355.0194 101160.5579 7152.0894 7355.0194 BRACKET: 1.44689e-05 2.54924 -300581 18022.5 544332 ENERGY: 82 2384.9320 1288.0566 140.4900 0.8642 -224464.3632 9779.7550 30.6131 0.0000 0.0000 -210839.6523 0.0000 -210839.6523 -210839.6523 0.0000 7114.3775 7319.9889 101160.5579 7114.3775 7319.9889 BRACKET: 5.41026e-06 0.76513 -300581 -13689.5 18022.5 ENERGY: 83 2385.9047 1288.1442 140.4911 0.8645 -224465.0065 9779.3240 30.6244 0.0000 0.0000 -210839.6537 0.0000 -210839.6537 -210839.6537 0.0000 7112.7430 7318.4900 101160.5579 7112.7430 7318.4900 BRACKET: 5.41026e-07 0.00347781 -13689.5 -1248.86 18022.5 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 1884.82 ENERGY: 84 1994.4156 1189.2486 140.8753 0.9777 -224801.1676 8791.8814 36.5183 0.0000 0.0000 -212647.2507 0.0000 -212647.2507 -212647.2507 0.0000 4056.9204 4421.9524 101160.5579 4056.9204 4421.9524 ENERGY: 85 1917.8860 1149.5456 141.2786 1.0989 -225141.9074 8266.7588 42.9535 0.0000 0.0000 -213622.3859 0.0000 -213622.3859 -213622.3859 0.0000 1971.7086 2766.2311 101160.5579 1971.7086 2766.2311 ENERGY: 86 2858.5482 1243.5740 142.1408 1.3643 -225824.7640 7776.5482 57.4479 0.0000 0.0000 -213745.1405 0.0000 -213745.1405 -213745.1405 0.0000 -1615.5589 997.9385 101160.5579 -1615.5589 997.9385 ENERGY: 87 9873.0230 2016.4768 144.0757 1.9814 -227157.9374 8625.8485 92.9325 0.0000 0.0000 -206403.5994 0.0000 -206403.5994 -206403.5994 0.0000 -7790.0937 2632.5690 101160.5579 -7790.0937 2632.5690 BRACKET: 0.000798769 7341.54 -4.95645e+06 4.06468e+06 2.43071e+07 ENERGY: 88 2242.7676 1174.7674 141.7446 1.2414 -225518.5817 7921.0047 50.6711 0.0000 0.0000 -213986.3849 0.0000 -213986.3849 -213986.3849 0.0000 -51.1595 1581.0321 101160.5579 -51.1595 1581.0321 BRACKET: 0.000266256 363.999 -4.95645e+06 -13309.3 4.06468e+06 ENERGY: 89 2289.6857 1179.7906 141.7836 1.2534 -225549.2558 7901.2820 51.3292 0.0000 0.0000 -213984.1314 0.0000 -213984.1314 -213984.1314 0.0000 -210.1296 1507.9420 101160.5579 -210.1296 1507.9420 BRACKET: 0.000158647 363.999 -4.95645e+06 -13309.3 390519 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2247.3160 1175.2506 141.7485 1.2426 -225521.6500 7918.9784 50.7367 0.0000 0.0000 -213986.3772 0.0000 -213986.3772 -213986.3772 0.0000 -67.0889 1573.5694 101160.5579 -67.0889 1573.5694 BRACKET: 0.000147886 363.999 -4.95645e+06 -13309.3 27042.7 ENERGY: 91 2244.2984 1174.9299 141.7459 1.2418 -225519.6170 7920.3198 50.6933 0.0000 0.0000 -213986.3879 0.0000 -213986.3879 -213986.3879 0.0000 -56.5345 1578.5102 101160.5579 -56.5345 1578.5102 BRACKET: 1.19566e-06 0.0106859 -13309.3 302.102 27042.7 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1216.56 ENERGY: 92 1503.2943 1021.0772 141.9779 1.4087 -226222.8729 7180.6925 63.7434 0.0000 0.0000 -216310.6790 0.0000 -216310.6790 -216310.6790 0.0000 -2460.1741 -889.2780 101160.5579 -2460.1741 -889.2780 ENERGY: 93 1758.4300 998.6322 142.2729 1.5905 -226924.4467 6779.7607 78.3924 0.0000 0.0000 -217165.3680 0.0000 -217165.3680 -217165.3680 0.0000 -4792.0779 -2373.0372 101160.5579 -4792.0779 -2373.0372 ENERGY: 94 5309.9903 1393.1125 143.0471 1.9949 -228265.5981 6848.3520 112.4870 0.0000 0.0000 -214456.6142 0.0000 -214456.6142 -214456.6142 0.0000 -9650.4543 -2924.5249 101160.5579 -9650.4543 -2924.5249 BRACKET: 0.000773166 2708.75 -6.08645e+06 -546734 1.13657e+07 ENERGY: 95 1931.3329 1010.0040 142.3394 1.6285 -227063.8456 6732.3226 81.5140 0.0000 0.0000 -217164.7042 0.0000 -217164.7042 -217164.7042 0.0000 -5272.3157 -2581.3987 101160.5579 -5272.3157 -2581.3987 BRACKET: 0.000309266 854.689 -6.08645e+06 -546734 574352 ENERGY: 96 1837.7972 1003.4975 142.3051 1.6090 -226992.6366 6755.2553 79.9093 0.0000 0.0000 -217172.2633 0.0000 -217172.2633 -217172.2633 0.0000 -5026.0116 -2478.4103 101160.5579 -5026.0116 -2478.4103 BRACKET: 5.15444e-05 7.5591 -546734 -281.96 574352 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 836.198 ENERGY: 97 1430.2083 862.2522 142.1564 1.7051 -227624.9845 6331.7862 93.6862 0.0000 0.0000 -218763.1902 0.0000 -218763.1902 -218763.1902 0.0000 -5704.9005 -3961.1738 101160.5579 -5704.9005 -3961.1738 ENERGY: 98 1609.0780 834.9731 142.0592 1.8088 -228223.7815 6228.2258 108.6808 0.0000 0.0000 -219298.9557 0.0000 -219298.9557 -219298.9557 0.0000 -6092.4681 -4526.8622 101160.5579 -6092.4681 -4526.8622 ENERGY: 99 3234.1697 1104.2532 142.0191 2.0383 -229321.7739 17017.3424 142.3237 0.0000 0.0000 -207679.6276 0.0000 -207679.6276 -207679.6276 0.0000 21757.5932 27113.7378 101160.5579 21757.5932 27113.7378 BRACKET: 0.000749491 11619.3 -4.36793e+06 408078 1.0159e+08 Info: Initial time: 48 CPUs 0.402577 s/step 4.65946 days/ns 7488 kB memory TIMING: 100 CPU: 0.95, 0.0094/step Wall: 41.3445, 0.407484/step, 0.0114322 hours remaining, 7488 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 1566.3495 832.5006 142.0666 1.7981 -228165.4312 6213.9692 107.1266 0.0000 0.0000 -219301.6207 0.0000 -219301.6207 -219301.6207 0.0000 -6095.4170 -4541.1892 101160.5579 -6095.4170 -4541.1892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 BRACKET: 0.00024983 538.431 -4.36793e+06 -187279 408078 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 1579.3880 833.1637 142.0642 1.8015 -228184.0547 6217.6394 107.6204 0.0000 0.0000 -219302.3775 0.0000 -219302.3775 -219302.3775 0.0000 -6096.2549 -4539.1351 101160.5579 -6096.2549 -4539.1351 BRACKET: 2.4983e-05 3.42177 -187279 -2595.84 408078 ENERGY: 102 1582.2470 833.3207 142.0637 1.8022 -228188.0344 6218.5269 107.7262 0.0000 0.0000 -219302.3477 0.0000 -219302.3477 -219302.3477 0.0000 -6096.2288 -4538.4019 101160.5579 -6096.2288 -4538.4019 BRACKET: 9.66094e-06 0.756801 -187279 -2595.84 37488.4 ENERGY: 103 1579.6728 833.1791 142.0641 1.8016 -228184.4525 6217.7265 107.6309 0.0000 0.0000 -219302.3774 0.0000 -219302.3774 -219302.3774 0.0000 -6096.2556 -4539.0664 101160.5579 -6096.2556 -4539.0664 BRACKET: 8.12873e-06 0.756801 -187279 -2595.84 1403.44 ENERGY: 104 1579.5111 833.1703 142.0642 1.8015 -228184.2266 6217.6770 107.6249 0.0000 0.0000 -219302.3775 0.0000 -219302.3775 -219302.3775 0.0000 -6096.2553 -4539.1055 101160.5579 -6096.2553 -4539.1055 BRACKET: 1.70245e-07 6.94323e-05 -2595.84 -867.705 1403.44 ENERGY: 105 1579.5553 833.1727 142.0642 1.8016 -228184.2884 6217.6905 107.6266 0.0000 0.0000 -219302.3775 0.0000 -219302.3775 -219302.3775 0.0000 -6096.2554 -4539.0948 101160.5579 -6096.2554 -4539.0948 BRACKET: 9.66689e-08 0.000100886 -867.705 -246.436 1403.44 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1084.89 ENERGY: 106 1454.6171 796.9576 141.7897 1.8768 -228805.7951 5746.5732 125.5768 0.0000 0.0000 -220538.4039 0.0000 -220538.4039 -220538.4039 0.0000 -7219.5007 -6097.5420 101160.5579 -7219.5007 -6097.5420 ENERGY: 107 1829.0334 882.4358 141.5754 1.9605 -229405.7134 5593.2080 145.0938 0.0000 0.0000 -220812.4067 0.0000 -220812.4067 -220812.4067 0.0000 -8101.9955 -6746.1635 101160.5579 -8101.9955 -6746.1635 ENERGY: 108 3801.6762 1442.6962 141.3288 2.1523 -230542.7608 5672.6274 188.8279 0.0000 0.0000 -219293.4520 0.0000 -219293.4520 -219293.4520 0.0000 -10663.1508 -6891.2821 101160.5579 -10663.1508 -6891.2821 BRACKET: 0.000570042 1518.95 -3.54008e+06 515175 7.20294e+06 ENERGY: 109 1753.7342 863.9394 141.6001 1.9490 -229327.9784 5605.1691 142.4356 0.0000 0.0000 -220819.1510 0.0000 -220819.1510 -220819.1510 0.0000 -7972.5479 -6685.1684 101160.5579 -7972.5479 -6685.1684 BRACKET: 0.000190014 280.747 -3.54008e+06 22901.8 515175 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 1708.1901 852.9475 141.6170 1.9415 -229276.4824 5614.2811 140.6966 0.0000 0.0000 -220816.8087 0.0000 -220816.8087 -220816.8087 0.0000 -7889.6898 -6641.2604 101160.5579 -7889.6898 -6641.2604 BRACKET: 4.15086e-05 6.74435 -306879 22901.8 515175 ENERGY: 111 1749.0305 862.7969 141.6018 1.9482 -229322.8352 5606.0362 142.2612 0.0000 0.0000 -220819.1604 0.0000 -220819.1604 -220819.1604 0.0000 -7964.1671 -6680.9053 101160.5579 -7964.1671 -6680.9053 BRACKET: 1.65006e-05 2.35173 -306879 -9890.08 22901.8 ENERGY: 112 1750.5182 863.1581 141.6013 1.9484 -229324.4666 5605.7603 142.3165 0.0000 0.0000 -220819.1639 0.0000 -220819.1639 -220819.1639 0.0000 -7966.8244 -6682.2624 101160.5579 -7966.8244 -6682.2624 BRACKET: 1.65006e-06 0.0128712 -9890.08 510.618 22901.8 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 550.024 ENERGY: 113 1288.5408 770.9202 141.3230 1.9589 -229721.8851 5439.2949 157.8122 0.0000 0.0000 -221922.0351 0.0000 -221922.0351 -221922.0351 0.0000 -8238.9245 -7282.4933 101160.5579 -8238.9245 -7282.4933 ENERGY: 114 1165.7863 745.3245 141.0788 1.9748 -230111.1704 5342.3593 174.2796 0.0000 0.0000 -222540.3671 0.0000 -222540.3671 -222540.3671 0.0000 -8720.0231 -7677.3060 101160.5579 -8720.0231 -7677.3060 ENERGY: 115 1979.2448 892.6648 140.6933 2.0228 -230864.5183 5348.6664 210.1289 0.0000 0.0000 -222291.0973 0.0000 -222291.0973 -222291.0973 0.0000 -10342.5335 -7872.4714 101160.5579 -10342.5335 -7872.4714 BRACKET: 0.00073396 618.332 -3.5187e+06 -1.53107e+06 2.58792e+06 ENERGY: 116 1302.6207 769.4163 140.9180 1.9903 -230397.7973 5313.0714 187.2736 0.0000 0.0000 -222682.5069 0.0000 -222682.5069 -222682.5069 0.0000 -9225.8971 -7844.6360 101160.5579 -9225.8971 -7844.6360 BRACKET: 0.000489306 391.41 -1.53107e+06 -12426.2 2.58792e+06 ENERGY: 117 1344.8423 777.0610 140.8931 1.9932 -230445.0675 5311.8122 189.4909 0.0000 0.0000 -222678.9748 0.0000 -222678.9748 -222678.9748 0.0000 -9322.2780 -7861.7241 101160.5579 -9322.2780 -7861.7241 BRACKET: 0.000214146 142.14 -1.53107e+06 -12426.2 243509 ENERGY: 118 1306.5913 770.1340 140.9155 1.9906 -230402.5305 5312.8986 187.4947 0.0000 0.0000 -222682.5058 0.0000 -222682.5058 -222682.5058 0.0000 -9235.3804 -7846.4848 101160.5579 -9235.3804 -7846.4848 BRACKET: 0.00018663 142.14 -1.53107e+06 -12426.2 13126.4 ENERGY: 119 1304.5464 769.7643 140.9168 1.9904 -230400.1014 5312.9860 187.3812 0.0000 0.0000 -222682.5162 0.0000 -222682.5162 -222682.5162 0.0000 -9230.5085 -7845.5395 101160.5579 -9230.5085 -7845.5395 BRACKET: 3.05734e-06 0.0103946 -12426.2 10.3518 13126.4 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 369.452 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 1082.8825 661.5454 140.7506 1.9726 -230691.9000 5167.7941 200.5472 0.0000 0.0000 -223436.4076 0.0000 -223436.4076 -223436.4076 0.0000 -9551.2609 -8370.4581 101160.5579 -9551.2609 -8370.4581 ENERGY: 121 1030.8794 599.3189 140.6095 1.9595 -230979.6377 5057.5765 214.3152 0.0000 0.0000 -223934.9787 0.0000 -223934.9787 -223934.9787 0.0000 -10007.4810 -8792.0243 101160.5579 -10007.4810 -8792.0243 ENERGY: 122 1461.9112 607.9788 140.4025 1.9472 -231543.0102 4928.6278 243.6567 0.0000 0.0000 -224158.4861 0.0000 -224158.4861 -224158.4861 0.0000 -11370.1858 -9363.7410 101160.5579 -11370.1858 -9363.7410 ENERGY: 123 4618.0109 1147.4360 140.2907 1.9786 -232621.2122 5000.2069 309.5623 0.0000 0.0000 -221403.7268 0.0000 -221403.7268 -221403.7268 0.0000 -16034.0397 -9523.8106 101160.5579 -16034.0397 -9523.8106 BRACKET: 0.00143172 2754.76 -1.55294e+06 626322 5.19098e+06 ENERGY: 124 1263.6580 587.6981 140.4514 1.9488 -231383.4905 4953.7771 235.0168 0.0000 0.0000 -224200.9403 0.0000 -224200.9403 -224200.9403 0.0000 -10916.5680 -9235.1294 101160.5579 -10916.5680 -9235.1294 BRACKET: 0.000477241 265.962 -1.55294e+06 -3474.84 626322 ENERGY: 125 1280.7360 589.0897 140.4462 1.9486 -231399.5038 4950.8500 235.8719 0.0000 0.0000 -224200.5615 0.0000 -224200.5615 -224200.5615 0.0000 -10959.5954 -9249.2261 101160.5579 -10959.5954 -9249.2261 BRACKET: 0.000354364 265.962 -1.55294e+06 -3474.84 59253.3 ENERGY: 126 1265.3385 587.8309 140.4509 1.9488 -231385.0918 4953.4802 235.1022 0.0000 0.0000 -224200.9403 0.0000 -224200.9403 -224200.9403 0.0000 -10920.8444 -9236.5484 101160.5579 -10920.8444 -9236.5484 BRACKET: 1.3653e-05 0.37888 -3474.84 2795.43 59253.3 ENERGY: 127 1264.4995 587.7645 140.4512 1.9488 -231384.2934 4953.6281 235.0596 0.0000 0.0000 -224200.9416 0.0000 -224200.9416 -224200.9416 0.0000 -10918.7115 -9235.8416 101160.5579 -10918.7115 -9235.8416 BRACKET: 1.3653e-06 0.00132582 -3474.84 -331.892 2795.43 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 336.383 ENERGY: 128 1062.7312 539.4881 140.1510 1.9274 -231967.7295 4706.6876 261.7071 0.0000 0.0000 -225255.0371 0.0000 -225255.0371 -225255.0371 0.0000 -11309.8260 -10156.4987 101160.5579 -11309.8260 -10156.4987 ENERGY: 129 1337.4858 613.8096 139.9581 1.9246 -232526.8011 4573.4062 290.4365 0.0000 0.0000 -225569.7804 0.0000 -225569.7804 -225569.7804 0.0000 -12145.2698 -10731.4005 101160.5579 -12145.2698 -10731.4005 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 3322.8911 1149.5822 139.8960 1.9741 -233573.8324 4615.3052 354.1404 0.0000 0.0000 -223990.0435 0.0000 -223990.0435 -223990.0435 0.0000 -15242.5209 -10937.9546 101160.5579 -15242.5209 -10937.9546 BRACKET: 0.00127675 1579.74 -1.60171e+06 120894 3.59179e+06 ENERGY: 131 1288.5900 600.7686 139.9726 1.9240 -232471.9773 4581.9891 287.4698 0.0000 0.0000 -225571.2632 0.0000 -225571.2632 -225571.2632 0.0000 -12040.7065 -10688.4137 101160.5579 -12040.7065 -10688.4137 BRACKET: 0.000425582 316.226 -1.60171e+06 -51199.3 120894 ENERGY: 132 1302.6397 604.5163 139.9682 1.9242 -232488.3136 4579.3279 288.3503 0.0000 0.0000 -225571.5871 0.0000 -225571.5871 -225571.5871 0.0000 -12071.3202 -10701.5313 101160.5579 -12071.3202 -10701.5313 BRACKET: 4.25582e-05 1.80677 -51199.3 -7.81108 120894 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 295.244 ENERGY: 133 1047.5502 571.3109 139.5773 1.9358 -232970.0254 4444.3557 314.7646 0.0000 0.0000 -226450.5311 0.0000 -226450.5311 -226450.5311 0.0000 -11867.1675 -11210.7246 101160.5579 -11867.1675 -11210.7246 ENERGY: 134 1268.8871 608.6092 139.2844 1.9621 -233434.6404 4397.9885 343.0088 0.0000 0.0000 -226674.9003 0.0000 -226674.9003 -226674.9003 0.0000 -12116.3587 -11451.7586 101160.5579 -12116.3587 -11451.7586 ENERGY: 135 3091.8166 922.2573 138.9949 2.0591 -234314.4725 4609.3619 404.9871 0.0000 0.0000 -225144.9957 0.0000 -225144.9957 -225144.9957 0.0000 -13858.0566 -11021.1074 101160.5579 -13858.0566 -11021.1074 BRACKET: 0.00122987 1529.9 -1.34146e+06 245635 3.54044e+06 ENERGY: 136 1203.9927 598.0818 139.3233 1.9571 -233363.7760 4399.2125 338.5142 0.0000 0.0000 -226682.6943 0.0000 -226682.6943 -226682.6943 0.0000 -12048.6525 -11432.4118 101160.5579 -12048.6525 -11432.4118 BRACKET: 0.000409957 232.163 -1.34146e+06 -34.738 245635 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 223.777 ENERGY: 137 983.2124 544.3432 139.0610 1.9786 -233683.1221 4280.2081 361.4125 0.0000 0.0000 -227372.9062 0.0000 -227372.9062 -227372.9062 0.0000 -11995.4058 -11842.9474 101160.5579 -11995.4058 -11842.9474 ENERGY: 138 1129.5852 555.9779 138.8507 2.0067 -233995.8808 4221.3497 385.6609 0.0000 0.0000 -227562.4496 0.0000 -227562.4496 -227562.4496 0.0000 -12315.5206 -12074.7358 101160.5579 -12315.5206 -12074.7358 ENERGY: 139 2548.1504 779.2166 138.5880 2.0826 -234601.8296 4284.4566 438.2081 0.0000 0.0000 -226411.1275 0.0000 -226411.1275 -226411.1275 0.0000 -14080.2785 -12000.8577 101160.5579 -14080.2785 -12000.8577 BRACKET: 0.00126321 1151.32 -1.04389e+06 145336 2.62425e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 1091.9500 551.0335 138.8735 2.0029 -233958.0663 4225.4087 382.6295 0.0000 0.0000 -227566.1680 0.0000 -227566.1680 -227566.1680 0.0000 -12256.1648 -12055.7513 101160.5579 -12256.1648 -12055.7513 BRACKET: 0.000421071 193.262 -1.04389e+06 -508.517 145336 ENERGY: 141 1095.4650 551.4836 138.8712 2.0033 -233961.8519 4224.9638 382.9318 0.0000 0.0000 -227566.1331 0.0000 -227566.1331 -227566.1331 0.0000 -12261.8441 -12057.7638 101160.5579 -12261.8441 -12057.7638 BRACKET: 0.000374826 193.262 -1.04389e+06 -508.517 14061.5 ENERGY: 142 1092.2990 551.0781 138.8733 2.0030 -233958.4452 4225.3638 382.6597 0.0000 0.0000 -227566.1682 0.0000 -227566.1682 -227566.1682 0.0000 -12256.7317 -12055.9554 101160.5579 -12256.7317 -12055.9554 BRACKET: 5.13842e-06 0.0350993 -508.517 948.361 14061.5 ENERGY: 143 1092.1732 551.0620 138.8734 2.0030 -233958.3087 4225.3800 382.6489 0.0000 0.0000 -227566.1682 0.0000 -227566.1682 -227566.1682 0.0000 -12256.5271 -12055.8816 101160.5579 -12256.5271 -12055.8816 BRACKET: 5.13842e-07 0.000217752 -508.517 423.469 948.361 ENERGY: 144 1092.1297 551.0565 138.8734 2.0030 -233958.2614 4225.3856 382.6451 0.0000 0.0000 -227566.1682 0.0000 -227566.1682 -227566.1682 0.0000 -12256.4568 -12055.8566 101160.5579 -12256.4568 -12055.8566 BRACKET: 3.28704e-07 0.000225083 -508.517 241.738 423.469 ENERGY: 145 1092.1098 551.0539 138.8734 2.0030 -233958.2396 4225.3881 382.6434 0.0000 0.0000 -227566.1680 0.0000 -227566.1680 -227566.1680 0.0000 -12256.4237 -12055.8442 101160.5579 -12256.4237 -12055.8442 BRACKET: 9.33703e-08 0.000225133 158.711 241.738 423.469 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 194.257 ENERGY: 146 923.1490 514.3260 138.9170 2.0123 -234247.9023 4095.9028 402.9368 0.0000 0.0000 -228170.6583 0.0000 -228170.6583 -228170.6583 0.0000 -12675.7021 -12545.8937 101160.5579 -12675.7021 -12545.8937 ENERGY: 147 1006.4387 517.3778 138.9990 2.0251 -234533.6752 4012.1857 424.3323 0.0000 0.0000 -228432.3165 0.0000 -228432.3165 -228432.3165 0.0000 -13389.3126 -12899.9111 101160.5579 -13389.3126 -12899.9111 ENERGY: 148 1944.0148 643.4309 139.2779 2.0605 -235093.7595 3973.3556 470.4298 0.0000 0.0000 -227921.1900 0.0000 -227921.1900 -227921.1900 0.0000 -15727.1231 -13224.7062 101160.5579 -15727.1231 -13224.7062 BRACKET: 0.00119991 511.127 -1.08199e+06 -226181 1.51391e+06 ENERGY: 149 1070.1805 524.6669 139.0268 2.0289 -234607.7519 3997.5062 430.1077 0.0000 0.0000 -228444.2348 0.0000 -228444.2348 -228444.2348 0.0000 -13625.4404 -12970.9993 101160.5579 -13625.4404 -12970.9993 BRACKET: 0.000799942 523.045 -226181 -1726.61 1.51391e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 1122.2725 531.0103 139.0467 2.0317 -234656.8673 3989.3636 433.9900 0.0000 0.0000 -228439.1525 0.0000 -228439.1525 -228439.1525 0.0000 -13793.9489 -13013.4424 101160.5579 -13793.9489 -13013.4424 BRACKET: 0.000174106 11.9183 -226181 -1726.61 147887 ENERGY: 151 1075.0403 525.2474 139.0287 2.0292 -234612.6687 3996.6339 430.4944 0.0000 0.0000 -228444.1947 0.0000 -228444.1947 -228444.1947 0.0000 -13641.8782 -12975.4172 101160.5579 -13641.8782 -12975.4172 BRACKET: 0.000111522 11.9183 -226181 -1726.61 13221 ENERGY: 152 1070.7370 524.7333 139.0270 2.0290 -234608.3184 3997.4049 430.1523 0.0000 0.0000 -228444.2350 0.0000 -228444.2350 -228444.2350 0.0000 -13627.3291 -12971.5086 101160.5579 -13627.3291 -12971.5086 BRACKET: 6.95374e-06 0.0402251 -1726.61 -3.0129 13221 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 189.416 ENERGY: 153 945.5402 487.7287 139.2304 2.0344 -234906.1908 3894.8715 449.8271 0.0000 0.0000 -228986.9586 0.0000 -228986.9586 -228986.9586 0.0000 -14044.9999 -13420.6511 101160.5579 -14044.9999 -13420.6511 ENERGY: 154 1049.5858 493.0201 139.4759 2.0433 -235199.1594 3831.9055 470.5389 0.0000 0.0000 -229212.5899 0.0000 -229212.5899 -229212.5899 0.0000 -14758.9929 -13750.3001 101160.5579 -14758.9929 -13750.3001 ENERGY: 155 1945.4764 646.2895 140.0922 2.0712 -235770.7523 3824.5676 515.0740 0.0000 0.0000 -228697.1815 0.0000 -228697.1815 -228697.1815 0.0000 -17076.6439 -14051.5683 101160.5579 -17076.6439 -14051.5683 BRACKET: 0.00111084 515.408 -1.03796e+06 -179492 1.5852e+06 ENERGY: 156 1099.1803 499.6383 139.5314 2.0455 -235258.6299 3823.8364 474.9135 0.0000 0.0000 -229219.4844 0.0000 -229219.4844 -229219.4844 0.0000 -14942.1151 -13803.2682 101160.5579 -14942.1151 -13803.2682 BRACKET: 0.000740561 522.303 -179492 -2134.66 1.5852e+06 ENERGY: 157 1150.5014 507.0460 139.5814 2.0476 -235310.5297 3818.1261 478.7792 0.0000 0.0000 -229214.4480 0.0000 -229214.4480 -229214.4480 0.0000 -15112.7004 -13845.5558 101160.5579 -15112.7004 -13845.5558 BRACKET: 0.000142381 6.89455 -179492 -2134.66 153679 ENERGY: 158 1103.9804 500.3108 139.5363 2.0457 -235263.8262 3823.2084 475.2986 0.0000 0.0000 -229219.4460 0.0000 -229219.4460 -229219.4460 0.0000 -14958.7393 -13807.6655 101160.5579 -14958.7393 -13807.6655 BRACKET: 8.25635e-05 6.89455 -179492 -2134.66 13423 ENERGY: 159 1099.8232 499.7281 139.5320 2.0456 -235259.3308 3823.7510 474.9654 0.0000 0.0000 -229219.4854 0.0000 -229219.4854 -229219.4854 0.0000 -14944.3517 -13803.8639 101160.5579 -14944.3517 -13803.8639 BRACKET: 6.64644e-06 0.0393742 -2134.66 -37.2305 13423 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 146.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 949.2340 474.5607 139.6514 2.0555 -235462.3991 3752.4186 491.6078 0.0000 0.0000 -229652.8710 0.0000 -229652.8710 -229652.8710 0.0000 -14793.9866 -14109.0171 101160.5579 -14793.9866 -14109.0171 ENERGY: 161 992.8039 490.6346 139.8089 2.0690 -235662.8607 3711.7053 509.0446 0.0000 0.0000 -229816.7944 0.0000 -229816.7944 -229816.7944 0.0000 -14887.5926 -14322.8817 101160.5579 -14887.5926 -14322.8817 ENERGY: 162 1641.8651 654.8275 140.2383 2.1062 -236056.0766 3726.0865 546.3015 0.0000 0.0000 -229344.6515 0.0000 -229344.6515 -229344.6515 0.0000 -15790.7677 -14465.0925 101160.5579 -15790.7677 -14465.0925 BRACKET: 0.00116348 472.143 -768149 -78473.9 1.29924e+06 ENERGY: 163 1024.2888 498.9699 139.8450 2.0721 -235702.6452 3707.2829 512.6273 0.0000 0.0000 -229817.5592 0.0000 -229817.5592 -229817.5592 0.0000 -14935.3495 -14354.5745 101160.5579 -14935.3495 -14354.5745 BRACKET: 0.00077565 472.908 -78473.9 58783.3 1.29924e+06 ENERGY: 164 1009.8879 495.1880 139.8294 2.0707 -235685.6248 3709.0228 511.0894 0.0000 0.0000 -229818.5366 0.0000 -229818.5366 -229818.5366 0.0000 -14913.7333 -14341.4712 101160.5579 -14913.7333 -14341.4712 BRACKET: 7.7565e-05 1.74224 -78473.9 25.9673 58783.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 124.869 ENERGY: 165 885.8504 455.4070 139.8834 2.0778 -235849.1649 3643.9068 525.0460 0.0000 0.0000 -230196.9936 0.0000 -230196.9936 -230196.9936 0.0000 -14866.2554 -14605.1899 101160.5579 -14866.2554 -14605.1899 ENERGY: 166 903.1639 438.1478 139.9692 2.0877 -236012.8792 3602.7945 539.6444 0.0000 0.0000 -230387.0716 0.0000 -230387.0716 -230387.0716 0.0000 -15008.3063 -14798.8919 101160.5579 -15008.3063 -14798.8919 ENERGY: 167 1362.0053 472.7821 140.2364 2.1164 -236340.6268 3593.1152 570.7666 0.0000 0.0000 -230199.6048 0.0000 -230199.6048 -230199.6048 0.0000 -15859.6272 -14974.5937 101160.5579 -15859.6272 -14974.5937 BRACKET: 0.00113655 190.078 -750030 -253443 753569 ENERGY: 168 965.6698 438.0744 140.0248 2.0939 -236095.7747 3591.1267 547.2760 0.0000 0.0000 -230411.5091 0.0000 -230411.5091 -230411.5091 0.0000 -15152.4440 -14870.2800 101160.5579 -15152.4440 -14870.2800 BRACKET: 0.000757701 211.904 -253443 -1378.87 753569 ENERGY: 169 991.0388 439.1798 140.0428 2.0958 -236120.2532 3588.8626 549.5606 0.0000 0.0000 -230409.4728 0.0000 -230409.4728 -230409.4728 0.0000 -15204.2573 -14887.9052 101160.5579 -15204.2573 -14887.9052 BRACKET: 0.000248304 24.4376 -253443 -1378.87 73279.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 968.0647 438.1617 140.0266 2.0941 -236098.2239 3590.8760 547.5038 0.0000 0.0000 -230411.4971 0.0000 -230411.4971 -230411.4971 0.0000 -15157.4430 -14872.1210 101160.5579 -15157.4430 -14872.1210 BRACKET: 0.000197365 24.4376 -253443 -1378.87 6081.13 ENERGY: 171 966.1378 438.0911 140.0251 2.0939 -236096.2557 3591.0771 547.3208 0.0000 0.0000 -230411.5099 0.0000 -230411.5099 -230411.5099 0.0000 -15153.4223 -14870.6425 101160.5579 -15153.4223 -14870.6425 BRACKET: 5.65996e-06 0.0128641 -1378.87 86.6766 6081.13 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 133.695 ENERGY: 172 892.7260 407.5227 140.1321 2.0895 -236316.7340 3535.0494 561.0920 0.0000 0.0000 -230778.1224 0.0000 -230778.1224 -230778.1224 0.0000 -15591.1145 -15150.6112 101160.5579 -15591.1145 -15150.6112 ENERGY: 173 938.5693 408.8537 140.2732 2.0882 -236537.8203 3502.1774 575.5275 0.0000 0.0000 -230970.3309 0.0000 -230970.3309 -230970.3309 0.0000 -16226.6165 -15363.3030 101160.5579 -16226.6165 -15363.3030 ENERGY: 174 1414.1107 505.5254 140.6582 2.0952 -236981.7999 3504.9911 606.3911 0.0000 0.0000 -230808.0282 0.0000 -230808.0282 -230808.0282 0.0000 -18099.3463 -15589.1737 101160.5579 -18099.3463 -15589.1737 BRACKET: 0.00101591 192.209 -827098 -305536 802318 ENERGY: 175 1018.6931 423.2977 140.3673 2.0889 -236661.9810 3493.7022 583.9080 0.0000 0.0000 -230999.9238 0.0000 -230999.9238 -230999.9238 0.0000 -16670.2273 -15453.5242 101160.5579 -16670.2273 -15453.5242 BRACKET: 0.000677271 191.896 -305536 -5293.36 802318 ENERGY: 176 1045.7839 428.5908 140.3932 2.0893 -236693.9046 3492.6782 586.0944 0.0000 0.0000 -230998.2748 0.0000 -230998.2748 -230998.2748 0.0000 -16794.3671 -15473.3432 101160.5579 -16794.3671 -15473.3432 BRACKET: 0.000238532 29.5929 -305536 -5293.36 72958.3 ENERGY: 177 1021.2811 423.7979 140.3699 2.0890 -236665.1734 3493.5785 584.1261 0.0000 0.0000 -230999.9310 0.0000 -230999.9310 -230999.9310 0.0000 -16682.4564 -15455.5710 101160.5579 -16682.4564 -15455.5710 BRACKET: 4.87488e-05 1.65616 -5293.36 2509.76 72958.3 ENERGY: 178 1020.4639 423.6398 140.3691 2.0890 -236664.1694 3493.6169 584.0574 0.0000 0.0000 -230999.9333 0.0000 -230999.9333 -230999.9333 0.0000 -16678.6060 -15454.9307 101160.5579 -16678.6060 -15454.9307 BRACKET: 4.87488e-06 0.00951723 -5293.36 53.872 2509.76 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 114.93 ENERGY: 179 930.6495 420.6660 140.5382 2.0767 -236866.4527 3465.2253 596.4214 0.0000 0.0000 -231310.8756 0.0000 -231310.8756 -231310.8756 0.0000 -16715.3034 -15651.8358 101160.5579 -16715.3034 -15651.8358 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 970.6045 439.4984 140.7408 2.0683 -237068.1652 3458.3589 609.3575 0.0000 0.0000 -231447.5368 0.0000 -231447.5368 -231447.5368 0.0000 -16932.8496 -15785.4644 101160.5579 -16932.8496 -15785.4644 ENERGY: 181 1444.1780 540.8504 141.2462 2.0629 -237470.1027 3513.0550 636.9464 0.0000 0.0000 -231191.7637 0.0000 -231191.7637 -231191.7637 0.0000 -17900.8290 -15852.2463 101160.5579 -17900.8290 -15852.2463 BRACKET: 0.0010392 255.773 -646219 -142280 887960 ENERGY: 182 1004.9023 448.5322 140.8031 2.0667 -237124.1829 3460.3631 613.0578 0.0000 0.0000 -231454.4577 0.0000 -231454.4577 -231454.4577 0.0000 -17025.2964 -15811.1422 101160.5579 -17025.2964 -15811.1422 BRACKET: 0.000692799 262.694 -142280 -1292.48 887960 ENERGY: 183 1031.2099 454.9449 140.8429 2.0658 -237158.8359 3462.4770 615.3703 0.0000 0.0000 -231451.9251 0.0000 -231451.9251 -231451.9251 0.0000 -17089.4343 -15824.4771 101160.5579 -17089.4343 -15824.4771 BRACKET: 0.000156005 6.92091 -142280 -1292.48 86240.4 ENERGY: 184 1007.3581 449.1453 140.8070 2.0666 -237127.6481 3460.5443 613.2883 0.0000 0.0000 -231454.4385 0.0000 -231454.4385 -231454.4385 0.0000 -17031.4691 -15812.5607 101160.5579 -17031.4691 -15812.5607 BRACKET: 0.000102326 6.92091 -142280 -1292.48 7450.98 ENERGY: 185 1005.2522 448.6198 140.8036 2.0666 -237124.6800 3460.3887 613.0909 0.0000 0.0000 -231454.4581 0.0000 -231454.4581 -231454.4581 0.0000 -17026.1789 -15811.3471 101160.5579 -17026.1789 -15811.3471 BRACKET: 5.96438e-06 0.0196113 -1292.48 -38.2329 7450.98 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 94.0248 ENERGY: 186 905.7622 425.1561 140.9412 2.0540 -237260.6388 3444.6890 623.1907 0.0000 0.0000 -231718.8456 0.0000 -231718.8456 -231718.8456 0.0000 -16527.9570 -15930.6276 101160.5579 -16527.9570 -15930.6276 ENERGY: 187 907.9825 417.8790 141.1057 2.0446 -237396.8593 3445.1275 633.7388 0.0000 0.0000 -231848.9812 0.0000 -231848.9812 -231848.9812 0.0000 -16177.1943 -16003.1349 101160.5579 -16177.1943 -16003.1349 ENERGY: 188 1207.8917 452.0306 141.5150 2.0348 -237669.9666 3494.8625 656.1796 0.0000 0.0000 -231715.4524 0.0000 -231715.4524 -231715.4524 0.0000 -15914.6100 -16006.5015 101160.5579 -15914.6100 -16006.5015 BRACKET: 0.00106131 133.529 -556125 -180775 556786 ENERGY: 189 945.3017 420.2047 141.1959 2.0411 -237463.5937 3451.2332 639.0627 0.0000 0.0000 -231864.5545 0.0000 -231864.5545 -231864.5545 0.0000 -16059.0951 -16021.5400 101160.5579 -16059.0951 -16021.5400 BRACKET: 0.000707541 149.102 -180775 651.52 556786 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 940.5101 419.7977 141.1866 2.0414 -237456.9181 3450.4476 638.5255 0.0000 0.0000 -231864.4092 0.0000 -231864.4092 -231864.4092 0.0000 -16069.3285 -16020.2073 101160.5579 -16069.3285 -16020.2073 BRACKET: 0.000551768 149.102 -17442.9 651.52 556786 ENERGY: 191 944.8120 420.1622 141.1950 2.0411 -237462.9256 3451.1528 639.0089 0.0000 0.0000 -231864.5535 0.0000 -231864.5535 -231864.5535 0.0000 -16060.0999 -16021.4092 101160.5579 -16060.0999 -16021.4092 BRACKET: 0.000536191 149.102 -1157.53 651.52 556786 ENERGY: 192 945.1703 420.1933 141.1957 2.0411 -237463.4148 3451.2116 639.0483 0.0000 0.0000 -231864.5545 0.0000 -231864.5545 -231864.5545 0.0000 -16059.3638 -16021.5050 101160.5579 -16059.3638 -16021.5050 BRACKET: 1.73081e-06 0.00105829 -1157.53 166.952 651.52 ENERGY: 193 945.1344 420.1902 141.1956 2.0411 -237463.3658 3451.2057 639.0443 0.0000 0.0000 -231864.5545 0.0000 -231864.5545 -231864.5545 0.0000 -16059.4372 -16021.4953 101160.5579 -16059.4372 -16021.4953 BRACKET: 5.90348e-07 8.94575e-05 34.5084 166.952 651.52 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 93.4883 ENERGY: 194 869.4649 407.2124 141.2513 2.0229 -237616.4440 3430.0892 648.1947 0.0000 0.0000 -232118.2085 0.0000 -232118.2085 -232118.2085 0.0000 -16013.0021 -16161.4753 101160.5579 -16013.0021 -16161.4753 ENERGY: 195 872.5246 409.7794 141.3334 2.0075 -237770.4054 3422.9119 657.7706 0.0000 0.0000 -232264.0779 0.0000 -232264.0779 -232264.0779 0.0000 -16105.4528 -16261.4557 101160.5579 -16105.4528 -16261.4557 ENERGY: 196 1119.9908 461.3520 141.5762 1.9849 -238080.7984 3449.8828 678.1986 0.0000 0.0000 -232227.8132 0.0000 -232227.8132 -232227.8132 0.0000 -16709.2497 -16342.4049 101160.5579 -16709.2497 -16342.4049 BRACKET: 0.000986722 145.869 -607571 -278914 393882 ENERGY: 197 936.1831 423.7667 141.4220 1.9967 -237899.5908 3427.4817 666.0920 0.0000 0.0000 -232302.6486 0.0000 -232302.6486 -232302.6486 0.0000 -16289.4311 -16314.4915 101160.5579 -16289.4311 -16314.4915 BRACKET: 0.000657814 74.8354 -278914 -1378.35 393882 ENERGY: 198 949.5437 426.5757 141.4359 1.9954 -237917.6647 3428.8811 667.2767 0.0000 0.0000 -232301.9563 0.0000 -232301.9563 -232301.9563 0.0000 -16322.8670 -16319.7146 101160.5579 -16322.8670 -16319.7146 BRACKET: 0.000312945 38.5706 -278914 -1378.35 37674.2 ENERGY: 199 937.4694 424.0381 141.4234 1.9966 -237901.3970 3427.6132 666.2102 0.0000 0.0000 -232302.6460 0.0000 -232302.6460 -232302.6460 0.0000 -16292.6861 -16315.0349 101160.5579 -16292.6861 -16315.0349 LDB: LOAD: AVG 4.02667 MAX 39.2032 MSGS: TOTAL 51 MAXC 3 MAXP 17 None Info: Adjusted background load on 42 nodes. Info: 945 of 945 computes have background load > 2.48134 Info: 945 of 945 computes have background load > 2.97761 Info: 945 of 945 computes have background load > 3.47388 Info: 810 of 945 computes have background load > 3.97014 Info: 810 of 945 computes have background load > 4.46641 Info: 810 of 945 computes have background load > 4.96268 Info: 810 of 945 computes have background load > 5.45895 Info: 810 of 945 computes have background load > 5.95521 Info: 810 of 945 computes have background load > 6.45148 Info: 810 of 945 computes have background load > 6.94775 Info: 810 of 945 computes have background load > 7.44402 Info: 810 of 945 computes have background load > 7.94029 Info: 810 of 945 computes have background load > 8.43655 Info: 810 of 945 computes have background load > 8.93282 Info: 810 of 945 computes have background load > 9.42909 Info: 810 of 945 computes have background load > 9.92536 Info: 810 of 945 computes have background load > 10.4216 Info: 810 of 945 computes have background load > 10.9179 Info: 810 of 945 computes have background load > 11.4142 Info: 810 of 945 computes have background load > 11.9104 Info: 810 of 945 computes have background load > 12.4067 Info: 810 of 945 computes have background load > 12.903 Info: 810 of 945 computes have background load > 13.3992 Info: 810 of 945 computes have background load > 13.8955 Info: 810 of 945 computes have background load > 14.3918 Info: 810 of 945 computes have background load > 14.888 Info: 810 of 945 computes have background load > 15.3843 Info: 810 of 945 computes have background load > 15.8806 Info: 810 of 945 computes have background load > 16.3768 Info: 810 of 945 computes have background load > 16.8731 Info: 810 of 945 computes have background load > 17.3694 Info: 810 of 945 computes have background load > 17.8656 Info: 810 of 945 computes have background load > 18.3619 Info: 810 of 945 computes have background load > 18.8582 Info: 810 of 945 computes have background load > 19.3544 Info: 810 of 945 computes have background load > 19.8507 Info: 810 of 945 computes have background load > 20.347 Info: 810 of 945 computes have background load > 20.8433 Info: 810 of 945 computes have background load > 21.3395 Info: 810 of 945 computes have background load > 21.8358 Info: 810 of 945 computes have background load > 22.3321 Info: 810 of 945 computes have background load > 22.8283 LDB: LOAD: AVG 4.96268 MAX 22.9575 MSGS: TOTAL 62 MAXC 3 MAXP 23 Alg7 Warning: 2 processors are overloaded due to high background load. LDB: LOAD: AVG 4.96268 MAX 22.9575 MSGS: TOTAL 62 MAXC 3 MAXP 23 Alg7 BRACKET: 0.000278458 38.5706 -278914 -1378.35 2522.74 Info: Initial time: 48 CPUs 0.399358 s/step 4.6222 days/ns 8352 kB memory TIMING: 200 CPU: 2.09, 0.0114/step Wall: 81.9471, 0.406026/step, 0.000112785 hours remaining, 8352 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: 200 936.6139 423.8576 141.4225 1.9967 -237900.1976 3427.5257 666.1317 0.0000 0.0000 -232302.6495 0.0000 -232302.6495 -232302.6495 0.0000 -16290.5232 -16314.6755 101160.5579 -16290.5232 -16314.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 BRACKET: 3.83189e-06 0.00356362 -1378.35 -68.118 2522.74 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 92.6933 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: 201 936.6139 423.8576 141.4225 1.9967 -237900.1976 3427.5257 666.1317 0.0000 0.0000 -232302.6495 0.0000 -232302.6495 -232302.6495 0.0000 -16290.5232 -16314.6755 101160.5579 -16290.5232 -16314.6755 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: 84.658634 CPUTime: 3.670000 Memory: 8352 kB