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 90 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 1163411917 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB pore+dna.pdb Info: STRUCTURE FILE pore+dna.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: 2015 ATOMS Info: 3093 BONDS Info: 7106 ANGLES Info: 732 DIHEDRALS Info: 45 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1771 CONSTRAINTS Info: 6045 DEGREES OF FREEDOM Info: 1922 HYDROGEN GROUPS Info: TOTAL MASS = 37568.5 amu Info: TOTAL CHARGE = -7.00015 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 4 (PERIODIC) Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (2) HAS 1041 ATOMS Info: CREATING 476 COMPUTE OBJECTS Info: Entering startup phase 4 with 8488 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 9372 kB of memory in use. Info: Entering startup phase 6 with 9372 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 9372 kB of memory in use. Info: CREATING 476 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 9372 kB of memory in use. Info: Finished startup with 9848 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: 0 353.9107 122.8668 139.2591 0.0002 -201270.2865 743.6507 0.0000 0.0000 0.0000 -199910.5989 0.0000 -199910.5989 -199910.5989 0.0000 -10079.0277 -10805.6553 121392.6694 -10079.0277 -10805.6553 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 202.566 ENERGY: 1 353.2993 122.7506 139.2553 0.0002 -201270.6196 742.6900 0.0000 0.0000 0.0000 -199912.6242 0.0000 -199912.6242 -199912.6242 0.0000 -10081.4391 -10807.2282 121392.6694 -10081.4391 -10807.2282 ENERGY: 2 352.6889 122.6345 139.2515 0.0002 -201270.9520 741.7298 0.0000 0.0000 0.0000 -199914.6470 0.0000 -199914.6470 -199914.6470 0.0000 -10083.8493 -10808.7996 121392.6694 -10083.8493 -10808.7996 ENERGY: 3 351.4712 122.4031 139.2438 0.0002 -201271.6174 739.8107 0.0001 0.0000 0.0000 -199918.6882 0.0000 -199918.6882 -199918.6882 0.0000 -10088.6682 -10811.9397 121392.6694 -10088.6682 -10811.9397 ENERGY: 4 349.0475 121.9433 139.2286 0.0003 -201272.9476 735.9781 0.0004 0.0000 0.0000 -199926.7495 0.0000 -199926.7495 -199926.7495 0.0000 -10098.2993 -10818.2087 121392.6694 -10098.2993 -10818.2087 ENERGY: 5 344.2479 121.0352 139.1982 0.0003 -201275.6073 728.3350 0.0014 0.0000 0.0000 -199942.7893 0.0000 -199942.7893 -199942.7893 0.0000 -10117.5330 -10830.7005 121392.6694 -10117.5330 -10830.7005 ENERGY: 6 334.8393 119.2652 139.1375 0.0003 -201280.9242 713.1370 0.0058 0.0000 0.0000 -199974.5392 0.0000 -199974.5392 -199974.5392 0.0000 -10155.8903 -10855.5032 121392.6694 -10155.8903 -10855.5032 ENERGY: 7 316.7858 115.9098 139.0163 0.0005 -201291.5451 683.0890 0.0232 0.0000 0.0000 -200036.7205 0.0000 -200036.7205 -200036.7205 0.0000 -10232.1813 -10904.4015 121392.6694 -10232.1813 -10904.4015 ENERGY: 8 283.7418 109.9323 138.7755 0.0012 -201312.7419 624.3549 0.0927 0.0000 0.0000 -200155.8436 0.0000 -200155.8436 -200155.8436 0.0000 -10383.1515 -10999.4500 121392.6694 -10383.1515 -10999.4500 ENERGY: 9 229.9667 100.8754 138.2991 0.0040 -201354.9510 512.1000 0.3706 0.0000 0.0000 -200373.3352 0.0000 -200373.3352 -200373.3352 0.0000 -10679.2170 -11179.1122 121392.6694 -10679.2170 -11179.1122 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 172.1328 94.0921 137.3661 0.0150 -201438.5842 306.7960 1.4824 0.0000 0.0000 -200726.6999 0.0000 -200726.6999 -200726.6999 0.0000 -11251.3684 -11500.0916 121392.6694 -11251.3684 -11500.0916 ENERGY: 11 258.6480 124.1109 135.5715 0.0598 -201602.9287 -37.3616 5.9296 0.0000 0.0000 -201115.9705 0.0000 -201115.9705 -201115.9705 0.0000 -12341.3934 -12013.2969 121392.6694 -12341.3934 -12013.2969 ENERGY: 12 1261.3260 349.1441 132.3367 0.2513 -201920.2966 -513.0913 23.7185 0.0000 0.0000 -200666.6113 0.0000 -200666.6113 -200666.6113 0.0000 -14433.8784 -12645.9372 121392.6694 -14433.8784 -12645.9372 BRACKET: 0.001536 449.359 -1.17083e+06 -354568 1.22494e+06 ENERGY: 13 385.8519 155.6560 134.8010 0.0903 -201675.1421 -166.2869 8.8756 0.0000 0.0000 -201156.1542 0.0000 -201156.1542 -201156.1542 0.0000 -12814.2864 -12195.8142 121392.6694 -12814.2864 -12195.8142 BRACKET: 0.001024 489.543 -354568 2711.44 1.22494e+06 ENERGY: 14 370.6459 152.0081 134.8770 0.0869 -201667.9562 -154.0269 8.5544 0.0000 0.0000 -201155.8107 0.0000 -201155.8107 -201155.8107 0.0000 -12767.2515 -12178.7329 121392.6694 -12767.2515 -12178.7329 BRACKET: 0.000818069 489.543 -32862.7 2711.44 1.22494e+06 ENERGY: 15 384.3064 155.2863 134.8086 0.0899 -201674.4237 -165.0671 8.8432 0.0000 0.0000 -201156.1563 0.0000 -201156.1563 -201156.1563 0.0000 -12809.5840 -12194.1164 121392.6694 -12809.5840 -12194.1164 BRACKET: 2.28812e-05 0.345651 -32862.7 -844.531 2711.44 ENERGY: 16 384.6752 155.3746 134.8067 0.0900 -201674.5955 -165.3587 8.8510 0.0000 0.0000 -201156.1567 0.0000 -201156.1567 -201156.1567 0.0000 -12810.7076 -12194.5222 121392.6694 -12810.7076 -12194.5222 BRACKET: 2.28812e-06 0.00243465 -844.531 5.27974 2711.44 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 196.97 ENERGY: 17 380.2844 154.1214 134.8345 0.0900 -201675.4248 -166.7961 8.8813 0.0000 0.0000 -201164.0094 0.0000 -201164.0094 -201164.0094 0.0000 -12812.5650 -12201.8786 121392.6694 -12812.5650 -12201.8786 ENERGY: 18 375.9332 152.8779 134.8622 0.0900 -201676.2539 -168.2316 8.9117 0.0000 0.0000 -201171.8105 0.0000 -201171.8105 -201171.8105 0.0000 -12814.4384 -12209.2417 121392.6694 -12814.4384 -12209.2417 ENERGY: 19 367.3499 150.4205 134.9175 0.0901 -201677.9130 -171.0967 8.9727 0.0000 0.0000 -201187.2589 0.0000 -201187.2589 -201187.2589 0.0000 -12818.2372 -12223.9921 121392.6694 -12818.2372 -12223.9921 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 350.6599 145.6235 135.0280 0.0901 -201681.2286 -176.8034 9.0956 0.0000 0.0000 -201217.5348 0.0000 -201217.5348 -201217.5348 0.0000 -12826.0230 -12253.5693 121392.6694 -12826.0230 -12253.5693 ENERGY: 21 319.1858 136.5005 135.2481 0.0903 -201687.8546 -188.1233 9.3451 0.0000 0.0000 -201275.6081 0.0000 -201275.6081 -201275.6081 0.0000 -12842.3672 -12313.0504 121392.6694 -12842.3672 -12313.0504 ENERGY: 22 263.8646 120.1394 135.6843 0.0908 -201701.0876 -210.3920 9.8584 0.0000 0.0000 -201381.8423 0.0000 -201381.8423 -201381.8423 0.0000 -12878.1637 -12433.3428 121392.6694 -12878.1637 -12433.3428 ENERGY: 23 183.7481 94.9624 136.5397 0.0922 -201727.4766 -253.4633 10.9424 0.0000 0.0000 -201554.6551 0.0000 -201554.6551 -201554.6551 0.0000 -12962.2235 -12679.3172 121392.6694 -12962.2235 -12679.3172 ENERGY: 24 145.7051 74.8711 138.1752 0.0969 -201779.9401 -333.8767 13.3403 0.0000 0.0000 -201741.6281 0.0000 -201741.6281 -201741.6281 0.0000 -13180.5241 -13193.4093 121392.6694 -13180.5241 -13193.4093 ENERGY: 25 558.2145 156.9158 141.1019 0.1161 -201883.5939 -472.6688 19.0555 0.0000 0.0000 -201480.8589 0.0000 -201480.8589 -201480.8589 0.0000 -13819.9554 -14314.1260 121392.6694 -13819.9554 -14314.1260 BRACKET: 0.000768 260.769 -1.1435e+06 -317091 1.33577e+06 ENERGY: 26 174.3664 77.9194 138.7736 0.0994 -201799.9576 -362.7493 14.3418 0.0000 0.0000 -201757.2063 0.0000 -201757.2063 -201757.2063 0.0000 -13282.1629 -13398.7125 121392.6694 -13282.1629 -13398.7125 BRACKET: 0.000512 276.347 -317091 28.7998 1.33577e+06 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 85.5365 ENERGY: 27 170.4609 76.6097 138.7328 0.0997 -201803.5470 -367.5769 14.4800 0.0000 0.0000 -201770.7410 0.0000 -201770.7410 -201770.7410 0.0000 -13293.7541 -13409.3896 121392.6694 -13293.7541 -13409.3896 ENERGY: 28 166.7688 75.3662 138.6921 0.0999 -201807.1336 -372.3821 14.6191 0.0000 0.0000 -201783.9697 0.0000 -201783.9697 -201783.9697 0.0000 -13305.3969 -13420.0962 121392.6694 -13305.3969 -13420.0962 ENERGY: 29 160.0259 73.0776 138.6108 0.1003 -201814.3048 -381.9256 14.9000 0.0000 0.0000 -201809.5159 0.0000 -201809.5159 -201809.5159 0.0000 -13328.8680 -13441.6279 121392.6694 -13328.8680 -13441.6279 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 149.1076 69.2920 138.4491 0.1014 -201828.6289 -400.7478 15.4727 0.0000 0.0000 -201856.9540 0.0000 -201856.9540 -201856.9540 0.0000 -13376.5130 -13485.1285 121392.6694 -13376.5130 -13485.1285 ENERGY: 31 137.5686 64.8717 138.1302 0.1038 -201857.2031 -437.3533 16.6615 0.0000 0.0000 -201937.2206 0.0000 -201937.2206 -201937.2206 0.0000 -13474.6600 -13573.9297 121392.6694 -13474.6600 -13573.9297 ENERGY: 32 155.8902 68.5069 137.5129 0.1102 -201914.0516 -506.5577 19.2128 0.0000 0.0000 -202039.3763 0.0000 -202039.3763 -202039.3763 0.0000 -13682.7649 -13759.1595 121392.6694 -13682.7649 -13759.1595 ENERGY: 33 359.7188 124.6373 136.3877 0.1292 -202026.5751 -629.9642 25.0099 0.0000 0.0000 -202010.6564 0.0000 -202010.6564 -202010.6564 0.0000 -14148.9971 -14163.1830 121392.6694 -14148.9971 -14163.1830 BRACKET: 0.000768 102.156 -550970 -247134 359102 ENERGY: 34 211.9131 83.6041 137.0346 0.1169 -201960.0983 -559.1839 21.4633 0.0000 0.0000 -202065.1501 0.0000 -202065.1501 -202065.1501 0.0000 -13864.5162 -13918.1903 121392.6694 -13864.5162 -13918.1903 BRACKET: 0.000512 54.4937 -247134 133.256 359102 ENERGY: 35 204.6425 81.6091 137.0813 0.1162 -201955.5039 -554.0690 21.2313 0.0000 0.0000 -202064.8924 0.0000 -202064.8924 -202064.8924 0.0000 -13845.8325 -13901.9422 121392.6694 -13845.8325 -13901.9422 BRACKET: 0.000324221 54.4937 -24579.4 133.256 359102 ENERGY: 36 211.1693 83.3997 137.0393 0.1169 -201959.6393 -558.6738 21.4400 0.0000 0.0000 -202065.1479 0.0000 -202065.1479 -202065.1479 0.0000 -13862.6435 -13916.5627 121392.6694 -13862.6435 -13916.5627 BRACKET: 0.000305443 54.4937 -2337.88 133.256 359102 ENERGY: 37 211.8385 83.5836 137.0351 0.1169 -201960.0525 -559.1329 21.4610 0.0000 0.0000 -202065.1502 0.0000 -202065.1502 -202065.1502 0.0000 -13864.3289 -13918.0275 121392.6694 -13864.3289 -13918.0275 BRACKET: 2.08643e-06 0.00234561 -2337.88 -113.86 133.256 ENERGY: 38 211.8460 83.5856 137.0351 0.1169 -201960.0570 -559.1380 21.4612 0.0000 0.0000 -202065.1501 0.0000 -202065.1501 -202065.1501 0.0000 -13864.3476 -13918.0438 121392.6694 -13864.3476 -13918.0438 BRACKET: 1.89865e-06 0.00234561 -2337.88 -113.86 -89.1513 ENERGY: 39 211.8393 83.5838 137.0351 0.1169 -201960.0529 -559.1334 21.4610 0.0000 0.0000 -202065.1502 0.0000 -202065.1502 -202065.1502 0.0000 -13864.3308 -13918.0292 121392.6694 -13864.3308 -13918.0292 BRACKET: 1.87987e-06 0.00234561 -2337.88 -113.86 -111.394 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 211.8386 83.5836 137.0351 0.1169 -201960.0525 -559.1329 21.4610 0.0000 0.0000 -202065.1501 0.0000 -202065.1501 -202065.1501 0.0000 -13864.3291 -13918.0277 121392.6694 -13864.3291 -13918.0277 BRACKET: 1.878e-06 0.00234561 -2337.88 -113.86 -113.616 ENERGY: 41 211.8385 83.5836 137.0351 0.1169 -201960.0525 -559.1329 21.4610 0.0000 0.0000 -202065.1502 0.0000 -202065.1502 -202065.1502 0.0000 -13864.3289 -13918.0276 121392.6694 -13864.3289 -13918.0276 BRACKET: 2.08643e-10 9.78402e-05 -113.86 -113.842 -113.616 ENERGY: 42 211.8386 83.5836 137.0351 0.1169 -201960.0525 -559.1329 21.4610 0.0000 0.0000 -202065.1502 0.0000 -202065.1502 -202065.1502 0.0000 -13864.3290 -13918.0276 121392.6694 -13864.3290 -13918.0276 BRACKET: 3.96422e-11 2.69778e-05 -113.86 -113.842 -113.814 ENERGY: 43 211.8385 83.5836 137.0351 0.1169 -201960.0525 -559.1329 21.4610 0.0000 0.0000 -202065.1503 0.0000 -202065.1503 -202065.1503 0.0000 -13864.3289 -13918.0276 121392.6694 -13864.3289 -13918.0276 BRACKET: 1.87779e-11 1.7865e-05 -113.842 -113.835 -113.814 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 90.7895 ENERGY: 44 210.2306 82.8852 137.0296 0.1193 -201972.6874 -573.0975 22.1404 0.0000 0.0000 -202093.3799 0.0000 -202093.3799 -202093.3799 0.0000 -13906.3923 -13955.4831 121392.6694 -13906.3923 -13955.4831 ENERGY: 45 208.7119 82.2198 137.0244 0.1217 -201985.3016 -586.8579 22.8315 0.0000 0.0000 -202121.2502 0.0000 -202121.2502 -202121.2502 0.0000 -13948.0019 -13992.4687 121392.6694 -13948.0019 -13992.4687 ENERGY: 46 205.9426 80.9875 137.0152 0.1268 -202010.4725 -613.7707 24.2494 0.0000 0.0000 -202175.9217 0.0000 -202175.9217 -202175.9217 0.0000 -14029.8963 -14065.0667 121392.6694 -14029.8963 -14065.0667 ENERGY: 47 201.4805 78.9152 137.0014 0.1378 -202060.5681 -665.1948 27.2270 0.0000 0.0000 -202281.0009 0.0000 -202281.0009 -202281.0009 0.0000 -14188.3999 -14204.7844 121392.6694 -14188.3999 -14204.7844 ENERGY: 48 196.8908 76.3252 136.9924 0.1636 -202159.7947 -758.6716 33.7497 0.0000 0.0000 -202474.3446 0.0000 -202474.3446 -202474.3446 0.0000 -14484.9447 -14462.9884 121392.6694 -14484.9447 -14462.9884 ENERGY: 49 205.2783 77.2460 137.0480 0.2299 -202354.4034 -909.8404 49.0652 0.0000 0.0000 -202795.3765 0.0000 -202795.3765 -202795.3765 0.0000 -15000.3034 -14898.6090 121392.6694 -15000.3034 -14898.6090 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 294.1292 102.5818 137.4538 0.4204 -202728.0109 -1080.1603 88.7766 0.0000 0.0000 -203184.8094 0.0000 -203184.8094 -203184.8094 0.0000 -15747.1412 -15473.8785 121392.6694 -15747.1412 -15473.8785 ENERGY: 51 774.0872 240.4820 139.4676 1.0304 -203410.5640 -948.1353 204.5211 0.0000 0.0000 -202999.1110 0.0000 -202999.1110 -202999.1110 0.0000 -16241.0940 -15576.9668 121392.6694 -16241.0940 -15576.9668 BRACKET: 0.00300366 389.433 -555448 -225150 408474 ENERGY: 52 416.9971 138.5941 137.9806 0.6016 -202979.7355 -1102.6853 124.2275 0.0000 0.0000 -203264.0200 0.0000 -203264.0200 -203264.0200 0.0000 -16067.4905 -15663.0544 121392.6694 -16067.4905 -15663.0544 BRACKET: 0.00200244 264.909 -225150 1097.31 408474 ENERGY: 53 402.4250 134.3421 137.9189 0.5817 -202955.0507 -1103.9256 120.4091 0.0000 0.0000 -203263.2995 0.0000 -203263.2995 -203263.2995 0.0000 -16042.8232 -15651.8628 121392.6694 -16042.8232 -15651.8628 BRACKET: 0.00136422 264.909 -21352.1 1097.31 408474 ENERGY: 54 415.5168 138.1625 137.9743 0.5996 -202977.2720 -1102.8437 123.8429 0.0000 0.0000 -203264.0196 0.0000 -203264.0196 -203264.0196 0.0000 -16065.0959 -15662.0109 121392.6694 -16065.0959 -15662.0109 BRACKET: 0.00130039 264.909 -1146.34 1097.31 408474 ENERGY: 55 416.2899 138.3880 137.9776 0.6006 -202978.5595 -1102.7619 124.0438 0.0000 0.0000 -203264.0215 0.0000 -203264.0215 -203264.0215 0.0000 -16066.3487 -15662.5575 121392.6694 -16066.3487 -15662.5575 BRACKET: 7.09136e-06 0.00187528 -1146.34 26.5219 1097.31 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 144.058 ENERGY: 56 353.0899 120.3798 138.0593 0.6294 -203033.1058 -1103.3430 132.5916 0.0000 0.0000 -203391.6988 0.0000 -203391.6988 -203391.6988 0.0000 -16074.4878 -15721.0399 121392.6694 -16074.4878 -15721.0399 ENERGY: 57 306.6318 106.4573 138.1447 0.6596 -203087.1360 -1100.6456 141.4455 0.0000 0.0000 -203494.4427 0.0000 -203494.4427 -203494.4427 0.0000 -16083.2814 -15777.9659 121392.6694 -16083.2814 -15777.9659 ENERGY: 58 263.7848 90.9140 138.3271 0.7245 -203193.6137 -1085.5463 160.0721 0.0000 0.0000 -203625.3375 0.0000 -203625.3375 -203625.3375 0.0000 -16103.0102 -15887.3727 121392.6694 -16103.0102 -15887.3727 ENERGY: 59 377.0712 109.5543 138.7497 0.8733 -203400.2084 -1017.1944 201.0002 0.0000 0.0000 -203590.1540 0.0000 -203590.1540 -203590.1540 0.0000 -16152.6945 -16090.3712 121392.6694 -16152.6945 -16090.3712 BRACKET: 0.000583784 130.895 -927969 -417678 597503 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 278.3537 90.4976 138.4904 0.7824 -203279.5654 -1063.5653 176.3019 0.0000 0.0000 -203658.7047 0.0000 -203658.7047 -203658.7047 0.0000 -16121.6899 -15973.2479 121392.6694 -16121.6899 -15973.2479 BRACKET: 0.00038919 68.5507 -417678 354.185 597503 ENERGY: 61 274.8817 90.0344 138.4735 0.7764 -203271.0350 -1066.1489 174.6417 0.0000 0.0000 -203658.3762 0.0000 -203658.3762 -203658.3762 0.0000 -16119.7144 -15964.8164 121392.6694 -16119.7144 -15964.8164 BRACKET: 0.000245216 68.5507 -41396.4 354.185 597503 ENERGY: 62 277.9863 90.4462 138.4887 0.7818 -203278.7132 -1063.8275 176.1356 0.0000 0.0000 -203658.7021 0.0000 -203658.7021 -203658.7021 0.0000 -16121.4910 -15972.4061 121392.6694 -16121.4910 -15972.4061 BRACKET: 0.000230818 68.5507 -3820.36 354.185 597503 ENERGY: 63 278.3167 90.4924 138.4903 0.7824 -203279.4804 -1063.5916 176.2853 0.0000 0.0000 -203658.7050 0.0000 -203658.7050 -203658.7050 0.0000 -16121.6701 -15973.1638 121392.6694 -16121.6701 -15973.1638 BRACKET: 1.59971e-06 0.00286819 -3820.36 -63.2661 354.185 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 25.5404 ENERGY: 64 259.7715 85.1452 138.7755 0.7797 -203317.5944 -1081.6591 183.0247 0.0000 0.0000 -203731.7568 0.0000 -203731.7568 -203731.7568 0.0000 -16098.1251 -16029.1492 121392.6694 -16098.1251 -16029.1492 ENERGY: 65 267.0471 86.8137 139.0733 0.7808 -203355.4564 -1096.6657 190.0669 0.0000 0.0000 -203768.3404 0.0000 -203768.3404 -203768.3404 0.0000 -16080.9622 -16088.8037 121392.6694 -16080.9622 -16088.8037 ENERGY: 66 359.0089 111.0892 139.7029 0.7931 -203430.4113 -1117.8229 205.0598 0.0000 0.0000 -203732.5803 0.0000 -203732.5803 -203732.5803 0.0000 -16066.4779 -16219.9011 121392.6694 -16066.4779 -16219.9011 BRACKET: 0.00107279 36.5836 -153231 -51428.7 151242 ENERGY: 67 280.5984 90.3299 139.2288 0.7826 -203374.5558 -1103.1329 193.7533 0.0000 0.0000 -203772.9956 0.0000 -203772.9956 -203772.9956 0.0000 -16074.7498 -16120.5114 121392.6694 -16074.7498 -16120.5114 BRACKET: 0.000715192 40.4153 -51428.7 61.9498 151242 ENERGY: 68 278.9448 89.8976 139.2131 0.7824 -203372.6481 -1102.5203 193.3812 0.0000 0.0000 -203772.9494 0.0000 -203772.9494 -203772.9494 0.0000 -16075.2915 -16117.2921 121392.6694 -16075.2915 -16117.2921 BRACKET: 0.000552009 40.4153 -5083.58 61.9498 151242 ENERGY: 69 280.4301 90.2859 139.2272 0.7826 -203374.3650 -1103.0720 193.7161 0.0000 0.0000 -203772.9951 0.0000 -203772.9951 -203772.9951 0.0000 -16074.8034 -16120.1892 121392.6694 -16074.8034 -16120.1892 BRACKET: 0.00053569 40.4153 -452.568 61.9498 151242 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 280.5816 90.3255 139.2287 0.7826 -203374.5366 -1103.1268 193.7496 0.0000 0.0000 -203772.9954 0.0000 -203772.9954 -203772.9954 0.0000 -16074.7551 -16120.4791 121392.6694 -16074.7551 -16120.4791 BRACKET: 0.000534058 40.4153 10.4929 61.9498 151242 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 30.4822 ENERGY: 71 271.7207 85.0854 139.1036 0.7798 -203407.3260 -1124.4421 199.5066 0.0000 0.0000 -203835.5720 0.0000 -203835.5720 -203835.5720 0.0000 -16059.0028 -16121.3086 121392.6694 -16059.0028 -16121.3086 ENERGY: 72 266.6279 81.4810 138.9923 0.7799 -203439.9562 -1142.6760 205.5505 0.0000 0.0000 -203889.2005 0.0000 -203889.2005 -203889.2005 0.0000 -16038.2996 -16116.4900 121392.6694 -16038.2996 -16116.4900 ENERGY: 73 267.6395 79.2244 138.8109 0.7887 -203504.7480 -1170.3275 218.4995 0.0000 0.0000 -203970.1126 0.0000 -203970.1126 -203970.1126 0.0000 -15983.1080 -16090.9940 121392.6694 -15983.1080 -16090.9940 ENERGY: 74 313.7045 94.8181 138.6127 0.8417 -203632.3491 -1192.6538 247.8416 0.0000 0.0000 -204029.1843 0.0000 -204029.1843 -204029.1843 0.0000 -15822.6255 -15981.7154 121392.6694 -15822.6255 -15981.7154 ENERGY: 75 576.0940 208.6074 138.8892 1.0986 -203879.1145 -1115.8501 320.3023 0.0000 0.0000 -203749.9731 0.0000 -203749.9731 -203749.9731 0.0000 -15324.1260 -15553.6138 121392.6694 -15324.1260 -15553.6138 BRACKET: 0.00264131 279.211 -144358 9326.46 306377 ENERGY: 76 306.4912 92.0385 138.6226 0.8342 -203619.7116 -1192.3138 244.7008 0.0000 0.0000 -204029.3381 0.0000 -204029.3381 -204029.3381 0.0000 -15841.4932 -15995.9490 121392.6694 -15841.4932 -15995.9490 BRACKET: 0.000880436 59.2255 -144358 -5821.72 9326.46 ENERGY: 77 309.1974 93.0751 138.6185 0.8370 -203624.5757 -1192.4931 245.9032 0.0000 0.0000 -204029.4375 0.0000 -204029.4375 -204029.4375 0.0000 -15834.3112 -15990.5619 121392.6694 -15834.3112 -15990.5619 BRACKET: 8.80436e-05 0.253258 -5821.72 8.82656 9326.46 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 36.0345 ENERGY: 78 272.2056 94.5107 136.5134 0.9898 -203773.7102 -1179.8831 283.9251 0.0000 0.0000 -204165.4487 0.0000 -204165.4487 -204165.4487 0.0000 -15761.5425 -15808.1142 121392.6694 -15761.5425 -15808.1142 ENERGY: 79 412.4045 152.7297 134.6107 1.2229 -203919.5372 -1122.0122 328.1300 0.0000 0.0000 -204012.4516 0.0000 -204012.4516 -204012.4516 0.0000 -15679.8197 -15589.6083 121392.6694 -15679.8197 -15589.6083 BRACKET: 0.00155498 152.997 -360345 10656.8 383299 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 267.9448 91.8175 136.7163 0.9711 -203758.9440 -1183.1830 279.8446 0.0000 0.0000 -204164.8327 0.0000 -204164.8327 -204164.8327 0.0000 -15769.2287 -15827.9867 121392.6694 -15769.2287 -15827.9867 BRACKET: 0.000855238 152.997 -26492.9 10656.8 383299 ENERGY: 81 270.8024 93.6802 136.5714 0.9844 -203769.4777 -1180.8757 282.7485 0.0000 0.0000 -204165.5665 0.0000 -204165.5665 -204165.5665 0.0000 -15763.7523 -15813.8467 121392.6694 -15763.7523 -15813.8467 BRACKET: 7.7749e-05 0.733744 -26492.9 0.840426 10656.8 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 15.4469 ENERGY: 82 258.5545 82.1890 136.6428 1.0281 -203830.2458 -1172.0198 296.3060 0.0000 0.0000 -204227.5453 0.0000 -204227.5453 -204227.5453 0.0000 -15760.0354 -15790.8217 121392.6694 -15760.0354 -15790.8217 ENERGY: 83 271.2514 78.8706 136.7354 1.0750 -203890.7345 -1159.2999 310.6036 0.0000 0.0000 -204251.4983 0.0000 -204251.4983 -204251.4983 0.0000 -15761.2494 -15768.5942 121392.6694 -15761.2494 -15768.5942 ENERGY: 84 373.0208 95.4838 136.9905 1.1795 -204010.8917 -1121.9992 341.4193 0.0000 0.0000 -204184.7970 0.0000 -204184.7970 -204184.7970 0.0000 -15778.1798 -15726.1798 121392.6694 -15778.1798 -15726.1798 BRACKET: 0.00157216 66.7012 -82035.5 -9357.44 136813 ENERGY: 85 276.8189 79.1589 136.7566 1.0848 -203902.7996 -1156.2866 313.5520 0.0000 0.0000 -204251.7151 0.0000 -204251.7151 -204251.7151 0.0000 -15762.0815 -15764.2406 121392.6694 -15762.0815 -15764.2406 BRACKET: 0.00104811 66.918 -9357.44 5209.24 136813 ENERGY: 86 274.7097 79.0198 136.7489 1.0813 -203898.4835 -1157.3831 312.4934 0.0000 0.0000 -204251.8134 0.0000 -204251.8134 -204251.8134 0.0000 -15761.7640 -15765.7981 121392.6694 -15761.7640 -15765.7981 BRACKET: 0.000104811 0.315141 -9357.44 -5.14568 5209.24 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 19.6132 ENERGY: 87 260.4838 73.1857 137.1804 1.1090 -203968.1945 -1144.6831 327.2941 0.0000 0.0000 -204313.6246 0.0000 -204313.6246 -204313.6246 0.0000 -15797.8912 -15828.3011 121392.6694 -15797.8912 -15828.3011 ENERGY: 88 260.3955 73.3960 137.6301 1.1408 -204037.7069 -1128.1140 342.9121 0.0000 0.0000 -204350.3464 0.0000 -204350.3464 -204350.3464 0.0000 -15833.8117 -15888.4555 121392.6694 -15833.8117 -15888.4555 ENERGY: 89 302.8035 91.7662 138.5840 1.2157 -204176.1437 -1083.0663 376.6001 0.0000 0.0000 -204348.2406 0.0000 -204348.2406 -204348.2406 0.0000 -15904.3390 -16001.0577 121392.6694 -15904.3390 -16001.0577 BRACKET: 0.0011371 36.7218 -130025 -63752.2 69386.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 273.6152 79.2257 138.0781 1.1748 -204104.1289 -1108.5387 358.6448 0.0000 0.0000 -204361.9288 0.0000 -204361.9288 -204361.9288 0.0000 -15867.8751 -15943.7389 121392.6694 -15867.8751 -15943.7389 BRACKET: 0.000758065 13.6882 -63752.2 -69.2236 69386.9 ENERGY: 91 275.8388 80.1897 138.1278 1.1787 -204111.3378 -1106.1894 360.4005 0.0000 0.0000 -204361.7917 0.0000 -204361.7917 -204361.7917 0.0000 -15871.5450 -15949.5980 121392.6694 -15871.5450 -15949.5980 BRACKET: 0.000402692 11.5824 -63752.2 -69.2236 6865.52 ENERGY: 92 273.8306 79.3192 138.0831 1.1752 -204104.8500 -1108.3057 358.8200 0.0000 0.0000 -204361.9275 0.0000 -204361.9275 -204361.9275 0.0000 -15868.2436 -15944.3273 121392.6694 -15868.2436 -15944.3273 BRACKET: 0.000367155 11.5824 -63752.2 -69.2236 624.141 ENERGY: 93 273.6367 79.2350 138.0786 1.1749 -204104.2008 -1108.5154 358.6624 0.0000 0.0000 -204361.9286 0.0000 -204361.9286 -204361.9286 0.0000 -15867.9115 -15943.7973 121392.6694 -15867.9115 -15943.7973 BRACKET: 0.000363601 11.5824 -63752.2 -69.2236 0.116469 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 18.7949 ENERGY: 94 262.1913 71.1074 138.2705 1.2077 -204182.0200 -1086.5375 375.6589 0.0000 0.0000 -204420.1217 0.0000 -204420.1217 -204420.1217 0.0000 -15871.4650 -15911.8325 121392.6694 -15871.4650 -15911.8325 ENERGY: 95 264.9974 68.1818 138.4865 1.2439 -204259.7561 -1060.6228 393.5502 0.0000 0.0000 -204453.9192 0.0000 -204453.9192 -204453.9192 0.0000 -15874.1420 -15877.1057 121392.6694 -15874.1420 -15877.1057 ENERGY: 96 313.1573 78.1538 138.9935 1.3264 -204414.9582 -996.6538 432.0172 0.0000 0.0000 -204447.9638 0.0000 -204447.9638 -204447.9638 0.0000 -15875.9365 -15798.3969 121392.6694 -15875.9365 -15798.3969 BRACKET: 0.00112342 33.7975 -122884 -57619.4 73621.1 ENERGY: 97 279.1870 69.9474 138.6967 1.2784 -204327.9887 -1034.5385 410.0105 0.0000 0.0000 -204463.4072 0.0000 -204463.4072 -204463.4072 0.0000 -15875.5766 -15844.1085 121392.6694 -15875.5766 -15844.1085 BRACKET: 0.000748945 15.4434 -57619.4 -82.2686 73621.1 ENERGY: 98 281.7846 70.4665 138.7249 1.2830 -204336.6900 -1030.9839 412.1605 0.0000 0.0000 -204463.2543 0.0000 -204463.2543 -204463.2543 0.0000 -15875.6893 -15839.7221 121392.6694 -15875.6893 -15839.7221 BRACKET: 0.000371049 9.48805 -57619.4 -82.2686 7273.16 ENERGY: 99 279.4388 69.9963 138.6995 1.2789 -204328.8592 -1034.1853 410.2250 0.0000 0.0000 -204463.4061 0.0000 -204463.4061 -204463.4061 0.0000 -15875.5896 -15843.6727 121392.6694 -15875.5896 -15843.6727 BRACKET: 0.00033326 9.48805 -57619.4 -82.2686 653.136 Info: Initial time: 1 CPUs 0.240972 s/step 2.78903 days/ns 16588 kB memory TIMING: 100 CPU: 24.3223, 0.240783/step Wall: 24.5639, 0.242625/step, 0.00680697 hours remaining, 16588 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: 100 279.2163 69.9530 138.6970 1.2785 -204328.0903 -1034.4973 410.0355 0.0000 0.0000 -204463.4072 0.0000 -204463.4072 -204463.4072 0.0000 -15875.5781 -15844.0576 121392.6694 -15875.5781 -15844.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 BRACKET: 0.000329551 9.48805 -57619.4 -82.2686 3.59545 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 15.1114 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: 101 265.2540 68.1968 138.7065 1.2930 -204404.6202 -1005.5509 426.5819 0.0000 0.0000 -204510.1389 0.0000 -204510.1389 -204510.1389 0.0000 -15844.6119 -15776.2479 121392.6694 -15844.6119 -15776.2479 ENERGY: 102 266.2815 70.6667 138.7386 1.3090 -204481.2073 -973.6143 443.8611 0.0000 0.0000 -204533.9647 0.0000 -204533.9647 -204533.9647 0.0000 -15815.1278 -15707.7245 121392.6694 -15815.1278 -15707.7245 ENERGY: 103 313.6956 88.1302 138.8681 1.3455 -204634.5674 -900.4763 480.6183 0.0000 0.0000 -204512.3860 0.0000 -204512.3860 -204512.3860 0.0000 -15759.9937 -15567.8905 121392.6694 -15759.9937 -15567.8905 BRACKET: 0.0011546 23.8258 -91757.4 -32072.3 88342.5 ENERGY: 104 272.9969 73.7004 138.7648 1.3182 -204522.1014 -955.3253 453.3811 0.0000 0.0000 -204537.2654 0.0000 -204537.2654 -204537.2654 0.0000 -15799.9654 -15670.8297 121392.6694 -15799.9654 -15670.8297 BRACKET: 0.000769731 24.8795 -32072.3 -85.4441 88342.5 ENERGY: 105 275.5968 74.7421 138.7730 1.3208 -204533.3436 -950.1449 456.0339 0.0000 0.0000 -204537.0219 0.0000 -204537.0219 -204537.0219 0.0000 -15795.8639 -15660.6457 121392.6694 -15795.8639 -15660.6457 BRACKET: 0.000261798 3.30078 -32072.3 -85.4441 8722.47 ENERGY: 106 273.2422 73.8005 138.7656 1.3184 -204523.2250 -954.8102 453.6456 0.0000 0.0000 -204537.2629 0.0000 -204537.2629 -204537.2629 0.0000 -15799.5523 -15669.8106 121392.6694 -15799.5523 -15669.8106 BRACKET: 0.000211005 3.30078 -32072.3 -85.4441 795.01 ENERGY: 107 273.0213 73.7103 138.7649 1.3182 -204522.2138 -955.2738 453.4075 0.0000 0.0000 -204537.2654 0.0000 -204537.2654 -204537.2654 0.0000 -15799.9243 -15670.7280 121392.6694 -15799.9243 -15670.7280 BRACKET: 0.000205926 3.30078 -32072.3 -85.4441 2.58909 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 11.3485 ENERGY: 108 264.4065 67.9780 138.5481 1.3122 -204587.6981 -927.7369 467.5943 0.0000 0.0000 -204575.5959 0.0000 -204575.5959 -204575.5959 0.0000 -15716.7453 -15603.5496 121392.6694 -15716.7453 -15603.5496 ENERGY: 109 263.8270 65.0384 138.3618 1.3075 -204653.2783 -897.7232 482.3005 0.0000 0.0000 -204600.1663 0.0000 -204600.1663 -204600.1663 0.0000 -15632.4968 -15533.9849 121392.6694 -15632.4968 -15533.9849 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 286.6626 67.5947 138.0821 1.3023 -204784.7384 -830.0716 513.2712 0.0000 0.0000 -204607.8970 0.0000 -204607.8970 -204607.8970 0.0000 -15460.3911 -15387.3266 121392.6694 -15460.3911 -15387.3266 ENERGY: 111 427.5400 106.8375 137.9086 1.3108 -205048.8431 -662.6033 581.4461 0.0000 0.0000 -204456.4033 0.0000 -204456.4033 -204456.4033 0.0000 -15097.5074 -15059.8479 121392.6694 -15097.5074 -15059.8479 BRACKET: 0.00238962 151.494 -44411.1 25043.4 165539 ENERGY: 112 274.7563 65.3723 138.1684 1.3035 -204737.3195 -855.6399 501.8715 0.0000 0.0000 -204611.4873 0.0000 -204611.4873 -204611.4873 0.0000 -15523.0072 -15441.3726 121392.6694 -15523.0072 -15441.3726 BRACKET: 0.000796539 11.321 -44411.1 -34.7465 25043.4 ENERGY: 113 275.7608 65.5284 138.1591 1.3034 -204742.0595 -853.1440 502.9993 0.0000 0.0000 -204611.4525 0.0000 -204611.4525 -204611.4525 0.0000 -15516.7792 -15436.0320 121392.6694 -15516.7792 -15436.0320 BRACKET: 0.000538209 11.321 -44411.1 -34.7465 2470.34 ENERGY: 114 274.8549 65.3872 138.1675 1.3035 -204737.7934 -855.3909 501.9841 0.0000 0.0000 -204611.4870 0.0000 -204611.4870 -204611.4870 0.0000 -15522.3833 -15440.8378 121392.6694 -15522.3833 -15440.8378 BRACKET: 0.000512376 11.321 -44411.1 -34.7465 215.739 ENERGY: 115 274.7678 65.3740 138.1683 1.3035 -204737.3747 -855.6109 501.8846 0.0000 0.0000 -204611.4873 0.0000 -204611.4873 -204611.4873 0.0000 -15522.9342 -15441.3100 121392.6694 -15522.9342 -15441.3100 BRACKET: 2.87033e-06 0.000343522 -34.7465 -5.58803 215.739 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.9431 ENERGY: 116 261.8565 59.7926 137.7727 1.3612 -204889.2358 -777.7541 533.8063 0.0000 0.0000 -204672.4007 0.0000 -204672.4007 -204672.4007 0.0000 -15279.9887 -15297.7082 121392.6694 -15279.9887 -15297.7082 ENERGY: 117 284.8742 65.9815 137.4899 1.4370 -205041.7603 -687.9392 568.0759 0.0000 0.0000 -204671.8408 0.0000 -204671.8408 -204671.8408 0.0000 -15030.9617 -15141.9968 121392.6694 -15030.9617 -15141.9968 BRACKET: 0.00131288 60.9134 -139431 -46071.5 47855.5 ENERGY: 118 268.6764 61.3642 137.6193 1.3961 -204964.0268 -735.1934 550.3363 0.0000 0.0000 -204679.8280 0.0000 -204679.8280 -204679.8280 0.0000 -15158.5738 -15222.8505 121392.6694 -15158.5738 -15222.8505 BRACKET: 0.00065644 7.98715 -46071.5 -41.9542 47855.5 ENERGY: 119 269.8784 61.6892 137.6049 1.4000 -204971.7917 -730.6121 552.0829 0.0000 0.0000 -204679.7485 0.0000 -204679.7485 -204679.7485 0.0000 -15145.8913 -15214.9135 121392.6694 -15145.8913 -15214.9135 BRACKET: 0.000355673 7.42727 -46071.5 -41.9542 4739.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 268.7924 61.3954 137.6178 1.3965 -204964.8028 -734.7367 550.5107 0.0000 0.0000 -204679.8268 0.0000 -204679.8268 -204679.8268 0.0000 -15157.3050 -15222.0570 121392.6694 -15157.3050 -15222.0570 BRACKET: 0.000325596 7.42727 -46071.5 -41.9542 436.165 ENERGY: 121 268.6880 61.3673 137.6191 1.3962 -204964.1045 -735.1477 550.3537 0.0000 0.0000 -204679.8280 0.0000 -204679.8280 -204679.8280 0.0000 -15158.4471 -15222.7714 121392.6694 -15158.4471 -15222.7714 BRACKET: 3.34185e-06 0.0011782 -41.9542 5.85248 436.165 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.78527 ENERGY: 122 262.3383 60.1175 137.5346 1.4149 -205023.4090 -704.5700 561.5315 0.0000 0.0000 -204705.0422 0.0000 -204705.0422 -204705.0422 0.0000 -15068.0288 -15134.1740 121392.6694 -15068.0288 -15134.1740 ENERGY: 123 264.8426 61.8172 137.4647 1.4354 -205082.8310 -672.2839 573.0340 0.0000 0.0000 -204716.5209 0.0000 -204716.5209 -204716.5209 0.0000 -14978.9987 -15045.8471 121392.6694 -14978.9987 -15045.8471 ENERGY: 124 296.4407 74.0696 137.3704 1.4811 -205202.0145 -602.4572 597.0137 0.0000 0.0000 -204698.0962 0.0000 -204698.0962 -204698.0962 0.0000 -14804.7411 -14869.6475 121392.6694 -14804.7411 -14869.6475 BRACKET: 0.00123574 18.4247 -44555.2 -11158.9 55950.8 ENERGY: 125 267.6416 63.0374 137.4448 1.4425 -205102.6372 -661.1526 576.9349 0.0000 0.0000 -204717.2886 0.0000 -204717.2886 -204717.2886 0.0000 -14949.6599 -15016.4947 121392.6694 -14949.6599 -15016.4947 BRACKET: 0.000823827 19.1923 -11158.9 -19.6962 55950.8 ENERGY: 126 269.4125 63.7714 137.4354 1.4462 -205112.5595 -655.5047 578.9022 0.0000 0.0000 -204717.0964 0.0000 -204717.0964 -204717.0964 0.0000 -14935.0103 -15001.7918 121392.6694 -14935.0103 -15001.7918 BRACKET: 0.000205784 0.767618 -11158.9 -19.6962 5563.73 ENERGY: 127 267.8076 63.1072 137.4438 1.4429 -205103.6295 -660.5900 577.1312 0.0000 0.0000 -204717.2868 0.0000 -204717.2868 -204717.2868 0.0000 -14948.1939 -15015.0248 121392.6694 -14948.1939 -15015.0248 BRACKET: 0.00014398 0.767618 -11158.9 -19.6962 538.521 ENERGY: 128 267.6581 63.0444 137.4447 1.4426 -205102.7365 -661.0964 576.9546 0.0000 0.0000 -204717.2886 0.0000 -204717.2886 -204717.2886 0.0000 -14949.5133 -15016.3477 121392.6694 -14949.5133 -15016.3477 BRACKET: 6.86715e-06 0.00184882 -19.6962 36.1279 538.521 ENERGY: 129 267.6556 63.0433 137.4447 1.4425 -205102.7213 -661.1048 576.9516 0.0000 0.0000 -204717.2884 0.0000 -204717.2884 -204717.2884 0.0000 -14949.5353 -15016.3698 121392.6694 -14949.5353 -15016.3698 BRACKET: 6.28389e-06 0.00184882 27.7178 36.1279 538.521 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 267.6578 63.0443 137.4447 1.4426 -205102.7348 -661.0972 576.9543 0.0000 0.0000 -204717.2884 0.0000 -204717.2884 -204717.2884 0.0000 -14949.5154 -15016.3499 121392.6694 -14949.5154 -15016.3499 BRACKET: 6.19078e-06 0.00184882 35.2873 36.1279 538.521 ENERGY: 131 267.6581 63.0444 137.4447 1.4426 -205102.7363 -661.0964 576.9545 0.0000 0.0000 -204717.2885 0.0000 -204717.2885 -204717.2885 0.0000 -14949.5135 -15016.3479 121392.6694 -14949.5135 -15016.3479 BRACKET: 6.18147e-06 0.00184882 36.0436 36.1279 538.521 ENERGY: 132 267.6581 63.0444 137.4447 1.4426 -205102.7364 -661.0964 576.9546 0.0000 0.0000 -204717.2885 0.0000 -204717.2885 -204717.2885 0.0000 -14949.5133 -15016.3477 121392.6694 -14949.5133 -15016.3477 BRACKET: 6.18054e-06 0.00184882 36.1194 36.1279 538.521 ENERGY: 133 267.6581 63.0444 137.4447 1.4426 -205102.7365 -661.0964 576.9546 0.0000 0.0000 -204717.2886 0.0000 -204717.2886 -204717.2886 0.0000 -14949.5133 -15016.3477 121392.6694 -14949.5133 -15016.3477 BRACKET: 6.18044e-06 0.00184882 36.1288 36.1279 538.521 ENERGY: 134 267.6581 63.0444 137.4447 1.4426 -205102.7365 -661.0964 576.9546 0.0000 0.0000 -204717.2886 0.0000 -204717.2886 -204717.2886 0.0000 -14949.5133 -15016.3477 121392.6694 -14949.5133 -15016.3477 BRACKET: 6.18043e-06 0.00184882 36.128 36.1279 538.521 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 7.30226 ENERGY: 135 264.1644 61.2033 137.3502 1.4314 -205156.8854 -633.2065 585.9550 0.0000 0.0000 -204739.9878 0.0000 -204739.9878 -204739.9878 0.0000 -14888.2137 -14930.4718 121392.6694 -14888.2137 -14930.4718 ENERGY: 136 265.5820 61.1990 137.2736 1.4225 -205211.1145 -603.5072 595.2235 0.0000 0.0000 -204753.9212 0.0000 -204753.9212 -204753.9212 0.0000 -14825.7553 -14842.7517 121392.6694 -14825.7553 -14842.7517 ENERGY: 137 283.1038 66.7504 137.1745 1.4116 -205319.8104 -538.5770 614.5647 0.0000 0.0000 -204755.3824 0.0000 -204755.3824 -204755.3824 0.0000 -14697.1085 -14661.5238 121392.6694 -14697.1085 -14661.5238 ENERGY: 138 376.5570 100.4458 137.1953 1.4174 -205538.1023 -385.7588 656.4642 0.0000 0.0000 -204651.7815 0.0000 -204651.7815 -204651.7815 0.0000 -14422.7242 -14273.7306 121392.6694 -14422.7242 -14273.7306 BRACKET: 0.00222474 103.601 -25734.5 21859.5 118134 ENERGY: 139 272.6403 63.2796 137.2110 1.4155 -205269.9161 -569.2828 605.5606 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.7500 -14745.6229 121392.6694 -14756.7500 -14745.6229 BRACKET: 0.000741579 5.17078 -25734.5 -10.4903 21859.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 273.5018 63.5560 137.2067 1.4150 -205274.9022 -566.2832 606.4508 0.0000 0.0000 -204759.0551 0.0000 -204759.0551 -204759.0551 0.0000 -14750.8340 -14737.2871 121392.6694 -14750.8340 -14737.2871 BRACKET: 0.000435461 5.17078 -25734.5 -10.4903 2173.34 ENERGY: 141 272.7246 63.3066 137.2106 1.4154 -205270.4143 -568.9836 605.6495 0.0000 0.0000 -204759.0913 0.0000 -204759.0913 -204759.0913 0.0000 -14756.1577 -14744.7889 121392.6694 -14756.1577 -14744.7889 BRACKET: 0.000404849 5.17078 -25734.5 -10.4903 207.866 ENERGY: 142 272.6487 63.2823 137.2110 1.4155 -205269.9660 -569.2529 605.5694 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.6909 -14745.5396 121392.6694 -14756.6909 -14745.5396 BRACKET: 0.000401788 5.17078 -25734.5 -10.4903 11.3435 ENERGY: 143 272.6411 63.2799 137.2110 1.4155 -205269.9211 -569.2798 605.5614 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.7441 -14745.6145 121392.6694 -14756.7441 -14745.6145 BRACKET: 0.000401482 5.17078 -25734.5 -10.4903 -8.30576 ENERGY: 144 272.6404 63.2797 137.2110 1.4155 -205269.9166 -569.2825 605.5606 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.7494 -14745.6220 121392.6694 -14756.7494 -14745.6220 BRACKET: 0.000401451 5.17078 -25734.5 -10.4903 -10.2703 ENERGY: 145 272.6403 63.2796 137.2110 1.4155 -205269.9163 -569.2828 605.5606 0.0000 0.0000 -204759.0921 0.0000 -204759.0921 -204759.0921 0.0000 -14756.7500 -14745.6228 121392.6694 -14756.7500 -14745.6228 BRACKET: 3.40131e-09 0.0001187 -10.4903 -10.4665 -10.2703 ENERGY: 146 272.6403 63.2796 137.2110 1.4155 -205269.9163 -569.2828 605.5606 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.7499 -14745.6227 121392.6694 -14756.7499 -14745.6227 BRACKET: 6.46249e-10 7.55168e-05 -10.4903 -10.4665 -10.4469 ENERGY: 147 272.6403 63.2796 137.2110 1.4155 -205269.9163 -569.2828 605.5606 0.0000 0.0000 -204759.0921 0.0000 -204759.0921 -204759.0921 0.0000 -14756.7500 -14745.6228 121392.6694 -14756.7500 -14745.6228 BRACKET: 3.06118e-10 6.45154e-05 -10.4665 -10.466 -10.4469 ENERGY: 148 272.6403 63.2796 137.2110 1.4155 -205269.9162 -569.2828 605.5606 0.0000 0.0000 -204759.0920 0.0000 -204759.0920 -204759.0920 0.0000 -14756.7500 -14745.6228 121392.6694 -14756.7500 -14745.6228 BRACKET: 5.81624e-11 6.43541e-05 -10.4665 -10.466 -10.4628 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 7.08238 ENERGY: 149 269.0714 65.8716 136.9801 1.3955 -205375.4540 -508.5032 621.8576 0.0000 0.0000 -204788.7810 0.0000 -204788.7810 -204788.7810 0.0000 -14653.0629 -14627.8472 121392.6694 -14653.0629 -14627.8472 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 289.6945 75.8077 136.8488 1.3919 -205481.0852 -440.1793 639.2164 0.0000 0.0000 -204778.3052 0.0000 -204778.3052 -204778.3052 0.0000 -14546.3580 -14503.5363 121392.6694 -14546.3580 -14503.5363 BRACKET: 0.00140389 29.689 -70823.8 -13707 43624.3 ENERGY: 151 271.8080 67.5795 136.9396 1.3932 -205400.7297 -492.8409 625.9162 0.0000 0.0000 -204789.9341 0.0000 -204789.9341 -204789.9341 0.0000 -14627.8041 -14598.6944 121392.6694 -14627.8041 -14598.6944 BRACKET: 0.000701945 11.6289 -13707 -4.59831 43624.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 4.09758 ENERGY: 152 272.3285 64.9129 136.7079 1.3796 -205438.3417 -472.0871 630.7600 0.0000 0.0000 -204804.3398 0.0000 -204804.3398 -204804.3398 0.0000 -14599.5699 -14580.7415 121392.6694 -14599.5699 -14580.7415 ENERGY: 153 276.0311 63.4233 136.4918 1.3687 -205475.9102 -450.3474 635.7651 0.0000 0.0000 -204813.1776 0.0000 -204813.1776 -204813.1776 0.0000 -14571.0120 -14561.8780 121392.6694 -14571.0120 -14561.8780 ENERGY: 154 292.9679 63.9675 136.1085 1.3552 -205550.9142 -403.9028 646.2587 0.0000 0.0000 -204814.1591 0.0000 -204814.1591 -204814.1591 0.0000 -14512.9067 -14521.4031 121392.6694 -14512.9067 -14521.4031 ENERGY: 155 364.8682 79.0906 135.5500 1.3639 -205700.3776 -299.0540 669.1804 0.0000 0.0000 -204749.3785 0.0000 -204749.3785 -204749.3785 0.0000 -14392.4566 -14429.1914 121392.6694 -14392.4566 -14429.1914 BRACKET: 0.00251648 64.7806 -14428.4 12098.2 65149.2 ENERGY: 156 283.6713 63.1374 136.2750 1.3600 -205516.7394 -425.5683 641.3946 0.0000 0.0000 -204816.4694 0.0000 -204816.4694 -204816.4694 0.0000 -14539.5537 -14540.3030 121392.6694 -14539.5537 -14540.3030 BRACKET: 0.000838827 3.29179 -14428.4 6.24075 12098.2 ENERGY: 157 282.7381 63.1035 136.2958 1.3607 -205512.6588 -428.0989 640.8231 0.0000 0.0000 -204816.4366 0.0000 -204816.4366 -204816.4366 0.0000 -14542.7157 -14542.5079 121392.6694 -14542.7157 -14542.5079 BRACKET: 0.000428066 2.31026 -1436.99 6.24075 12098.2 ENERGY: 158 283.5763 63.1334 136.2771 1.3600 -205516.3318 -425.8219 641.3374 0.0000 0.0000 -204816.4695 0.0000 -204816.4695 -204816.4695 0.0000 -14539.8723 -14540.5262 121392.6694 -14539.8723 -14540.5262 BRACKET: 4.56401e-05 0.0329373 -1436.99 -138.09 6.24075 ENERGY: 159 283.6164 63.1351 136.2762 1.3600 -205516.5039 -425.7149 641.3616 0.0000 0.0000 -204816.4696 0.0000 -204816.4696 -204816.4696 0.0000 -14539.7379 -14540.4320 121392.6694 -14539.7379 -14540.4320 BRACKET: 4.56401e-06 0.000184765 -138.09 -77.1718 6.24075 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 283.6307 63.1357 136.2759 1.3600 -205516.5657 -425.6765 641.3702 0.0000 0.0000 -204816.4696 0.0000 -204816.4696 -204816.4696 0.0000 -14539.6895 -14540.3981 121392.6694 -14539.6895 -14540.3981 BRACKET: 2.63782e-06 0.000257641 -77.1718 -55.3097 6.24075 ENERGY: 161 283.6367 63.1359 136.2758 1.3600 -205516.5911 -425.6605 641.3738 0.0000 0.0000 -204816.4694 0.0000 -204816.4694 -204816.4694 0.0000 -14539.6689 -14540.3834 121392.6694 -14539.6689 -14540.3834 BRACKET: 9.78198e-07 0.000225043 -77.1718 -55.3097 -46.2372 ENERGY: 162 283.6313 63.1357 136.2759 1.3600 -205516.5681 -425.6749 641.3706 0.0000 0.0000 -204816.4694 0.0000 -204816.4694 -204816.4694 0.0000 -14539.6875 -14540.3967 121392.6694 -14539.6875 -14540.3967 BRACKET: 7.20063e-07 0.000193023 -77.1718 -55.3097 -54.4002 ENERGY: 163 283.6308 63.1357 136.2759 1.3600 -205516.5659 -425.6763 641.3703 0.0000 0.0000 -204816.4696 0.0000 -204816.4696 -204816.4696 0.0000 -14539.6893 -14540.3979 121392.6694 -14539.6893 -14540.3979 BRACKET: 6.94249e-07 8.5327e-05 -77.1718 -55.3097 -55.216 ENERGY: 164 283.6308 63.1357 136.2759 1.3600 -205516.5657 -425.6765 641.3702 0.0000 0.0000 -204816.4696 0.0000 -204816.4696 -204816.4696 0.0000 -14539.6895 -14540.3981 121392.6694 -14539.6895 -14540.3981 BRACKET: 6.91668e-07 7.28756e-05 -77.1718 -55.3097 -55.2989 ENERGY: 165 283.6307 63.1357 136.2759 1.3600 -205516.5657 -425.6765 641.3702 0.0000 0.0000 -204816.4696 0.0000 -204816.4696 -204816.4696 0.0000 -14539.6895 -14540.3981 121392.6694 -14539.6895 -14540.3981 BRACKET: 6.9141e-07 7.28756e-05 -77.1718 -55.3097 -55.3065 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 4.25839 ENERGY: 166 283.7837 63.6301 135.9810 1.3700 -205583.8729 -385.0266 649.3237 0.0000 0.0000 -204834.8112 0.0000 -204834.8112 -204834.8112 0.0000 -14498.6697 -14507.1219 121392.6694 -14498.6697 -14507.1219 ENERGY: 167 300.0686 68.6738 135.7371 1.3884 -205650.8472 -341.2309 657.8867 0.0000 0.0000 -204828.3234 0.0000 -204828.3234 -204828.3234 0.0000 -14459.6435 -14473.6308 121392.6694 -14459.6435 -14473.6308 BRACKET: 0.00144235 18.3415 -42583.9 -8237.69 26276 ENERGY: 168 286.2040 64.4231 135.9181 1.3736 -205599.9092 -374.8465 651.3148 0.0000 0.0000 -204835.5222 0.0000 -204835.5222 -204835.5222 0.0000 -14489.1588 -14499.1350 121392.6694 -14489.1588 -14499.1350 BRACKET: 0.000721174 7.1988 -8237.69 -4.5513 26276 ENERGY: 169 287.1683 64.7301 135.8986 1.3749 -205605.0119 -371.5673 651.9561 0.0000 0.0000 -204835.4513 0.0000 -204835.4513 -204835.4513 0.0000 -14486.1570 -14496.5919 121392.6694 -14486.1570 -14496.5919 BRACKET: 0.000227241 0.711039 -8237.69 -4.5513 2619.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 286.2962 64.4526 135.9161 1.3737 -205600.4194 -374.5194 651.3787 0.0000 0.0000 -204835.5215 0.0000 -204835.5215 -204835.5215 0.0000 -14488.8585 -14498.8811 121392.6694 -14488.8585 -14498.8811 BRACKET: 0.000177847 0.711039 -8237.69 -4.5513 257.761 ENERGY: 171 286.2131 64.4261 135.9179 1.3736 -205599.9601 -374.8138 651.3212 0.0000 0.0000 -204835.5221 0.0000 -204835.5221 -204835.5221 0.0000 -14489.1287 -14499.1096 121392.6694 -14489.1287 -14499.1096 BRACKET: 0.000172908 0.711039 -8237.69 -4.5513 21.6826 ENERGY: 172 286.2049 64.4234 135.9180 1.3736 -205599.9143 -374.8433 651.3154 0.0000 0.0000 -204835.5223 0.0000 -204835.5223 -204835.5223 0.0000 -14489.1558 -14499.1325 121392.6694 -14489.1558 -14499.1325 BRACKET: 5.48815e-07 0.000129663 -4.5513 -1.92775 21.6826 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 2.92975 ENERGY: 173 285.3837 63.3357 135.8601 1.3878 -205625.6868 -359.7469 653.8059 0.0000 0.0000 -204845.6604 0.0000 -204845.6604 -204845.6604 0.0000 -14464.7869 -14472.6198 121392.6694 -14464.7869 -14472.6198 ENERGY: 174 286.4469 62.8574 135.8104 1.4028 -205651.4065 -344.0602 656.4081 0.0000 0.0000 -204852.5411 0.0000 -204852.5411 -204852.5411 0.0000 -14440.1922 -14445.5390 121392.6694 -14440.1922 -14445.5390 ENERGY: 175 294.2314 63.7230 135.7353 1.4349 -205702.6925 -310.9057 661.9473 0.0000 0.0000 -204856.5262 0.0000 -204856.5262 -204856.5262 0.0000 -14390.3247 -14389.6724 121392.6694 -14390.3247 -14389.6724 ENERGY: 176 332.4647 72.7024 135.6834 1.5081 -205804.5992 -237.3824 674.3653 0.0000 0.0000 -204825.2577 0.0000 -204825.2577 -204825.2577 0.0000 -14287.5302 -14270.7704 121392.6694 -14287.5302 -14270.7704 BRACKET: 0.00240925 31.2685 -13072.9 3178.28 35783.3 ENERGY: 177 292.1189 63.3636 135.7474 1.4284 -205692.6961 -317.5653 660.8309 0.0000 0.0000 -204856.7722 0.0000 -204856.7722 -204856.7722 0.0000 -14400.1293 -14400.7557 121392.6694 -14400.1293 -14400.7557 BRACKET: 0.000803085 4.23113 -13072.9 3.51623 3178.28 ENERGY: 178 291.3317 63.2423 135.7527 1.4258 -205688.5727 -320.2842 660.3756 0.0000 0.0000 -204856.7288 0.0000 -204856.7288 -204856.7288 0.0000 -14404.1606 -14405.2990 121392.6694 -14404.1606 -14405.2990 BRACKET: 0.000221404 0.246026 -1304.98 3.51623 3178.28 ENERGY: 179 292.0379 63.3508 135.7479 1.4282 -205692.2838 -317.8378 660.7852 0.0000 0.0000 -204856.7716 0.0000 -204856.7716 -204856.7716 0.0000 -14400.5326 -14401.2107 121392.6694 -14400.5326 -14401.2107 BRACKET: 0.000163236 0.246026 -127.348 3.51623 3178.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 292.1107 63.3623 135.7474 1.4284 -205692.6548 -317.5925 660.8263 0.0000 0.0000 -204856.7721 0.0000 -204856.7721 -204856.7721 0.0000 -14400.1691 -14400.8007 121392.6694 -14400.1691 -14400.8007 BRACKET: 0.00015742 0.246026 -9.56776 3.51623 3178.28 ENERGY: 181 292.1180 63.3635 135.7474 1.4284 -205692.6919 -317.5680 660.8304 0.0000 0.0000 -204856.7721 0.0000 -204856.7721 -204856.7721 0.0000 -14400.1333 -14400.7602 121392.6694 -14400.1333 -14400.7602 BRACKET: 0.000156838 0.246026 2.20952 3.51623 3178.28 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 3.75202 ENERGY: 182 290.1595 67.5255 135.4564 1.4884 -205748.6410 -284.0391 666.0671 0.0000 0.0000 -204871.9832 0.0000 -204871.9832 -204871.9832 0.0000 -14341.5199 -14345.1939 121392.6694 -14341.5199 -14345.1939 ENERGY: 183 298.6357 75.6585 135.1967 1.5551 -205804.4280 -247.7577 671.8430 0.0000 0.0000 -204869.2967 0.0000 -204869.2967 -204869.2967 0.0000 -14282.9770 -14288.3026 121392.6694 -14282.9770 -14288.3026 BRACKET: 0.00128716 15.211 -37520.2 -9730.5 18089.6 ENERGY: 184 291.9372 69.9216 135.3619 1.5110 -205768.1785 -271.6588 668.0268 0.0000 0.0000 -204873.0788 0.0000 -204873.0788 -204873.0788 0.0000 -14321.0273 -14325.4377 121392.6694 -14321.0273 -14325.4377 BRACKET: 0.00064358 3.78213 -9730.5 -0.31264 18089.6 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 3.16421 ENERGY: 185 291.6835 68.4531 135.1917 1.5256 -205794.0684 -255.3861 670.2949 0.0000 0.0000 -204882.3057 0.0000 -204882.3057 -204882.3057 0.0000 -14287.3904 -14286.4605 121392.6694 -14287.3904 -14286.4605 ENERGY: 186 293.1901 67.5842 135.0267 1.5415 -205819.9539 -238.5331 672.6842 0.0000 0.0000 -204888.4602 0.0000 -204888.4602 -204888.4602 0.0000 -14253.5118 -14246.9718 121392.6694 -14253.5118 -14246.9718 ENERGY: 187 301.4737 67.6533 134.7121 1.5769 -205871.7102 -203.0650 677.8260 0.0000 0.0000 -204891.5332 0.0000 -204891.5332 -204891.5332 0.0000 -14184.9689 -14166.3986 121392.6694 -14184.9689 -14166.3986 ENERGY: 188 339.0470 75.0780 134.1434 1.6619 -205975.1548 -124.9209 689.5628 0.0000 0.0000 -204860.5827 0.0000 -204860.5827 -204860.5827 0.0000 -14044.2973 -13998.4220 121392.6694 -14044.2973 -13998.4220 BRACKET: 0.00204057 30.9505 -13569.8 4557.23 41003 ENERGY: 189 298.7339 67.4087 134.7892 1.5676 -205858.7164 -212.1931 676.4894 0.0000 0.0000 -204891.9206 0.0000 -204891.9206 -204891.9206 0.0000 -14202.2814 -14186.8333 121392.6694 -14202.2814 -14186.8333 BRACKET: 0.00068019 3.46037 -13569.8 0.297134 4557.23 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.84875 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 301.1991 66.9005 134.4633 1.6100 -205908.9215 -181.0075 680.9606 0.0000 0.0000 -204904.7956 0.0000 -204904.7956 -204904.7956 0.0000 -14129.4844 -14112.1812 121392.6694 -14129.4844 -14112.1812 ENERGY: 191 311.0361 68.8367 134.1597 1.6591 -205959.1973 -147.7522 685.8478 0.0000 0.0000 -204905.4100 0.0000 -204905.4100 -204905.4100 0.0000 -14056.4292 -14036.2860 121392.6694 -14056.4292 -14036.2860 ENERGY: 192 352.7895 80.0807 133.6213 1.7783 -206059.9890 -74.8643 696.8702 0.0000 0.0000 -204869.7134 0.0000 -204869.7134 -204869.7134 0.0000 -13909.2339 -13880.4657 121392.6694 -13909.2339 -13880.4657 BRACKET: 0.00199926 35.6966 -10126.4 8294.69 45339.3 ENERGY: 193 305.6979 67.6623 134.2935 1.6361 -205936.5648 -162.9752 683.5972 0.0000 0.0000 -204906.6529 0.0000 -204906.6529 -204906.6529 0.0000 -14089.3393 -14070.5959 121392.6694 -14089.3393 -14070.5959 BRACKET: 0.000666419 1.85734 -10126.4 -2.22142 8294.69 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 2.23107 ENERGY: 194 310.4823 65.9586 134.1167 1.6684 -205978.8012 -138.0179 687.4108 0.0000 0.0000 -204917.1824 0.0000 -204917.1824 -204917.1824 0.0000 -14039.0256 -14021.6930 121392.6694 -14039.0256 -14021.6930 ENERGY: 195 321.3290 66.5332 133.9581 1.7034 -206021.1216 -111.4340 691.5381 0.0000 0.0000 -204917.4938 0.0000 -204917.4938 -204917.4938 0.0000 -13988.8385 -13971.8002 121392.6694 -13988.8385 -13971.8002 ENERGY: 196 361.1773 74.5462 133.6985 1.7826 -206106.0265 -53.2705 700.7338 0.0000 0.0000 -204887.3586 0.0000 -204887.3586 -204887.3586 0.0000 -13888.5934 -13868.8041 121392.6694 -13888.5934 -13868.8041 BRACKET: 0.00210095 30.1351 -7739.81 6868.91 36214.8 ENERGY: 197 315.4809 65.9792 134.0303 1.6866 -206001.2392 -124.1221 689.5608 0.0000 0.0000 -204918.6236 0.0000 -204918.6236 -204918.6236 0.0000 -14012.4009 -13995.3633 121392.6694 -14012.4009 -13995.3633 BRACKET: 0.000700317 1.44126 -7739.81 3.69389 6868.91 ENERGY: 198 314.9043 65.9482 134.0387 1.6847 -205998.9929 -125.5324 689.3418 0.0000 0.0000 -204918.6075 0.0000 -204918.6075 -204918.6075 0.0000 -14015.0564 -13998.0035 121392.6694 -14015.0564 -13998.0035 BRACKET: 0.000366014 1.12986 -771.118 3.69389 6868.91 ENERGY: 199 315.4225 65.9758 134.0311 1.6864 -206001.0143 -124.2634 689.5389 0.0000 0.0000 -204918.6230 0.0000 -204918.6230 -204918.6230 0.0000 -14012.6659 -13995.6269 121392.6694 -14012.6659 -13995.6269 BRACKET: 0.000332584 1.12986 -73.7891 3.69389 6868.91 Info: Initial time: 1 CPUs 0.245034 s/step 2.83604 days/ns 16928 kB memory TIMING: 200 CPU: 48.5736, 0.242513/step Wall: 49.2316, 0.246677/step, 6.85214e-05 hours remaining, 16928 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: 200 315.4750 65.9788 134.0304 1.6866 -206001.2166 -124.1363 689.5586 0.0000 0.0000 -204918.6235 0.0000 -204918.6235 -204918.6235 0.0000 -14012.4275 -13995.3897 121392.6694 -14012.4275 -13995.3897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 BRACKET: 0.000329241 1.12986 -4.05478 3.69389 6868.91 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: 201 315.4809 65.9792 134.0303 1.6866 -206001.2392 -124.1221 689.5608 0.0000 0.0000 -204918.6236 0.0000 -204918.6236 -204918.6236 0.0000 -14012.4009 -13995.3633 121392.6694 -14012.4009 -13995.3633 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: 75.398239 CPUTime: 74.257713 Memory: 16928 kB