Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.1-0-gcc60a79-namd-charm-6.10.1-build-2020-Mar-05-18422 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD Git-2020-04-21 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. 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 61001 for multicore-linux-x86_64-iccstatic Info: Built Tue Apr 21 02:26:01 CDT 2020 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2020-04-21 Linux-x86_64-multicore 1 exp-1-55 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00272507 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5547 MB of memory in use based on /proc/self/stat Info: Configuration file is /scratch/xiaogenz/job_7094303/domain-step1_new.namd Info: Changed directory to /scratch/xiaogenz/job_7094303 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME domain-step1.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME domain-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME domain-step1.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 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 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /scratch/xiaogenz/job_7094303/domain_seg-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_7094303/domain_seg_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: TMD ACTIVE BETWEEN STEPS 2001 and 200000 Info: TMD K 500 Info: TMD FILE /scratch/xiaogenz/job_7094303/domain.pdb Info: TMD OUTPUT FREQUENCY 1000 Info: TMD TARGET RMSD AT FIRST STEP -1 Info: TMD TARGET RMSD AT FINAL STEP 0 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637030166 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094303/domain_seg_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094303/domain_seg_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.0740377 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/domain_seg-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/domain_seg-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/domain_seg-extrabonds-chaira.txt Info: READ 125 EXTRA BONDS Info: READ 125 EXTRA ANGLES Warning: EXTRA ANGLES ARE COSINE-BASED BY DEFAULT TO MATCH PREVIOUS VERSIONS Warning: FOR NORMAL HARMONIC EXTRA ANGLES SET extraBondsCosAngles off Info: READ 792 EXTRA DIHEDRALS Info: READ 700 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094303/domain_seg_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00584642 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 5492 ATOMS Info: 5666 BONDS Info: 10154 ANGLES Info: 15414 DIHEDRALS Info: 1722 IMPROPERS Info: 345 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 16476 DEGREES OF FREEDOM Info: 2731 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2731 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 38765.7 amu Info: TOTAL CHARGE = -0.999996 e Info: ***************************** Info: Info: Entering startup at 0.106716 s, 64.3359 MB of memory in use Info: Startup phase 0 took 3.1259e-05 s, 64.3359 MB of memory in use Info: ADDED 29994 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00354743 s, 66.1445 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Startup phase 2 took 0.00026598 s, 66.4727 MB of memory in use Info: Startup phase 3 took 1.582e-05 s, 66.4727 MB of memory in use Info: Startup phase 4 took 1.3405e-05 s, 66.4727 MB of memory in use Info: Startup phase 5 took 1.1131e-05 s, 66.4727 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 436.573 392.744 257.666 523.333 452.246 319.47 Info: ADJUSTED ATOMS MINMAX IS 453.701 404.93 265.977 516.943 446.233 308.897 Info: PATCH GRID IS 5 BY 4 BY 4 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0731961 0.0505972 -0.0456846 Info: LARGEST PATCH (65) HAS 307 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00271467 s, 67.7305 MB of memory in use Info: Startup phase 7 took 1.8465e-05 s, 67.7305 MB of memory in use Info: Startup phase 8 took 1.1522e-05 s, 67.7305 MB of memory in use Info: Startup phase 9 took 1.1541e-05 s, 67.7305 MB of memory in use Info: Startup phase 10 took 1.1101e-05 s, 67.7305 MB of memory in use Info: Startup phase 11 took 1.1272e-05 s, 67.7305 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 3.251e-05 s, 67.7305 MB of memory in use Info: CREATING 1176 COMPUTE OBJECTS Info: TMD domain 1 has 107 atoms 107 fitted 107 biased Info: TMD domain 2 has 94 atoms 94 fitted 94 biased Info: TMD domain 3 has 146 atoms 146 fitted 146 biased Info: 347 TMD ATOMS Info: Startup phase 13 took 0.0080586 s, 71.1719 MB of memory in use Info: Startup phase 14 took 2.9015e-05 s, 71.1719 MB of memory in use Info: Startup phase 15 took 0.00012252 s, 81.3242 MB of memory in use Info: Finished startup at 0.121622 s, 81.3242 MB of memory in use TCL: Minimizing for 2000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 14501.0771 18801.1027 4096.0224 111.5786 -35.9533 99999999999.9999 0.0000 29362.9136 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 484 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 15052.1339 18921.6958 4195.7928 133.3337 -35.2934 2453805937.3604 0.0000 29359.0773 0.0000 2453873564.1005 0.0000 2453873564.1005 2453873564.1005 0.0000 MINIMIZER SLOWLY MOVING 289 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 15882.1348 19191.6830 4300.6089 157.3783 -35.2039 499826899.2467 0.0000 29354.3492 0.0000 499895750.1970 0.0000 499895750.1970 499895750.1970 0.0000 MINIMIZER SLOWLY MOVING 183 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 16770.2039 19483.5127 4388.7514 179.1958 -34.8798 22807647.7337 0.0000 29352.5451 0.0000 22877787.0629 0.0000 22877787.0629 22877787.0629 0.0000 MINIMIZER SLOWLY MOVING 110 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 17621.8733 19724.0101 4419.9342 189.3445 -34.7753 1095148.5732 0.0000 29350.5740 0.0000 1166419.5340 0.0000 1166419.5340 1166419.5340 0.0000 MINIMIZER SLOWLY MOVING 58 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 18335.1287 19892.4281 4435.6324 197.4283 -34.6452 161628.2650 0.0000 29349.4224 0.0000 233803.6596 0.0000 233803.6596 233803.6596 0.0000 MINIMIZER SLOWLY MOVING 33 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 19081.3379 20036.6760 4438.1075 205.8240 -34.5247 89247.2147 0.0000 29348.7276 0.0000 162323.3629 0.0000 162323.3629 162323.3629 0.0000 MINIMIZER SLOWLY MOVING 19 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 19824.4688 20156.1576 4440.3182 213.6903 -34.4201 78318.0769 0.0000 29348.0950 0.0000 152266.3866 0.0000 152266.3866 152266.3866 0.0000 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 20318.1753 20224.4197 4441.6355 211.9977 -34.3210 76355.7351 0.0000 29347.6256 0.0000 150865.2679 0.0000 150865.2679 150865.2679 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.05404e+09 TO 1.05404e+06 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 19593.2067 19903.3472 4438.3244 194.6184 -34.6975 47213.1360 0.0000 29346.4957 0.0000 120654.4308 0.0000 120654.4308 120654.4308 0.0000 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 19301.9438 19757.2007 4564.0827 205.8107 -35.0529 32844.5663 0.0000 29345.3129 0.0000 105983.8642 0.0000 105983.8642 105983.8642 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 19420.0333 19793.4521 4815.0277 238.9953 -35.3905 24808.5909 0.0000 29344.0813 0.0000 98384.7900 0.0000 98384.7900 98384.7900 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.68187e+07 TO 96818.7 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 16909.8848 19164.3151 4688.0723 232.6287 -35.5192 22205.7541 0.0000 29343.7864 0.0000 92508.9222 0.0000 92508.9222 92508.9222 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 14726.2802 18628.3767 4678.6305 240.8642 -35.6585 20403.4442 0.0000 29343.4790 0.0000 87985.4162 0.0000 87985.4162 87985.4162 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.26607e+07 TO 52660.7 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 13836.4095 18348.0278 4657.1869 249.5280 -35.6415 19058.7832 0.0000 29342.8110 0.0000 85457.1048 0.0000 85457.1048 85457.1048 0.0000 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 13032.9743 18093.9429 4652.9162 262.1017 -35.6335 17932.2374 0.0000 29342.1269 0.0000 83280.6659 0.0000 83280.6659 83280.6659 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.77647e+07 TO 37764.7 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 11614.2701 17729.1309 4641.9433 281.2066 -35.7699 16848.7645 0.0000 29341.7311 0.0000 80421.2765 0.0000 80421.2765 80421.2765 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 10355.4918 17411.1982 4640.7164 305.6371 -35.9030 15903.5622 0.0000 29341.3254 0.0000 77922.0281 0.0000 77922.0281 77922.0281 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.64528e+07 TO 26452.8 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 9580.4421 17164.4494 4623.3932 326.7819 -35.9363 14993.4060 0.0000 29340.6881 0.0000 75993.2244 0.0000 75993.2244 75993.2244 0.0000 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 8873.5503 16942.1559 4630.2851 352.2089 -35.9685 14185.6492 0.0000 29340.0341 0.0000 74287.9150 0.0000 74287.9150 74287.9150 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.54249 LDB: ============== END OF LOAD BALANCING =============== 0.542527 LDB: =============== DONE WITH MIGRATION ================ 0.542575 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.12272e+07 TO 21227.2 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 7891.8660 16654.2295 4780.4218 364.8408 -36.0633 13572.7294 0.0000 29339.7762 0.0000 72567.8003 0.0000 72567.8003 72567.8003 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 7016.3737 16392.1247 4978.7481 387.2263 -36.1532 12997.4415 0.0000 29339.4967 0.0000 71075.2579 0.0000 71075.2579 71075.2579 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.86499e+07 TO 18649.9 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 6681.4933 16251.8381 4725.0997 402.2447 -36.1818 12590.5623 0.0000 29339.1033 0.0000 69954.1597 0.0000 69954.1597 69954.1597 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 6370.6540 16127.8032 4642.2863 423.1529 -36.2089 12210.4481 0.0000 29338.6702 0.0000 69076.8058 0.0000 69076.8058 69076.8058 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.19701e+07 TO 11970.1 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 5698.6251 15896.0127 4642.6155 453.3890 -36.2927 11651.4630 0.0000 29338.3207 0.0000 67644.1333 0.0000 67644.1333 67644.1333 0.0000 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 5104.7611 15690.3238 4674.2864 489.0513 -36.3735 11129.2188 0.0000 29337.9572 0.0000 66389.2250 0.0000 66389.2250 66389.2250 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.7871e+06 TO 8787.1 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 4627.8202 15449.2805 4672.9393 522.9091 -36.4396 10579.5397 0.0000 29337.5525 0.0000 65153.6017 0.0000 65153.6017 65153.6017 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 4202.3421 15232.4426 4826.5004 571.6584 -36.5046 10074.1993 0.0000 29337.1395 0.0000 64207.7776 0.0000 64207.7776 64207.7776 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.97896e+06 TO 8978.96 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 4042.2239 15110.2247 4661.7123 569.0263 -36.5417 9843.7202 0.0000 29337.0035 0.0000 63527.3692 0.0000 63527.3692 63527.3692 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 3890.9666 14996.3694 4711.0262 583.6066 -36.5794 9629.6552 0.0000 29336.8712 0.0000 63111.9157 0.0000 63111.9157 63111.9157 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 3750.1602 14892.6295 4931.5350 609.0805 -36.6178 9434.3743 0.0000 29336.7424 0.0000 62917.9041 0.0000 62917.9041 62917.9041 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 3623.4403 14801.4791 5250.5355 639.9361 -36.6571 9262.3817 0.0000 29336.6174 0.0000 62877.7331 0.0000 62877.7331 62877.7331 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 3515.8344 14724.4332 5618.4336 673.3491 -36.6974 9121.6095 0.0000 29336.4940 0.0000 62953.4564 0.0000 62953.4564 62953.4564 0.0000 LINE MINIMIZER BRACKET: DX 8.9953e-05 8.9953e-05 DU -40.1709 75.7233 DUDX -1.20347e+06 238878 1.43476e+06 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 3644.3005 14816.3716 5190.3509 634.3257 -36.6502 9290.3859 0.0000 29336.6389 0.0000 62875.7234 0.0000 62875.7234 62875.7234 0.0000 LINE MINIMIZER BRACKET: DX 7.42789e-05 1.56741e-05 DU -42.1807 2.00977 DUDX -1.20347e+06 16117 238878 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 3654.3797 14823.5785 5162.3824 631.6953 -36.6469 9303.9684 0.0000 29336.6492 0.0000 62876.0066 0.0000 62876.0066 62876.0066 0.0000 LINE MINIMIZER BRACKET: DX 7.42789e-06 1.56741e-05 DU -0.28329 2.00977 DUDX -92773.3 16117 238878 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 3645.7898 14817.4359 5186.1732 633.9338 -36.6497 9292.3909 0.0000 29336.6405 0.0000 62875.7145 0.0000 62875.7145 62875.7145 0.0000 LINE MINIMIZER BRACKET: DX 6.32464e-06 1.10325e-06 DU -0.292183 0.00889303 DUDX -92773.3 89.957 16117 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.3244e+07 TO 13244 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 3557.1844 14721.9073 4786.4189 624.5581 -36.6681 9126.3917 0.0000 29336.5010 0.0000 62116.2934 0.0000 62116.2934 62116.2934 0.0000 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 3472.9007 14636.7510 4688.2836 631.0073 -36.6886 8982.4118 0.0000 29336.3728 0.0000 61711.0387 0.0000 61711.0387 61711.0387 0.0000 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 3394.3620 14562.1286 4865.9125 654.4317 -36.7113 8859.4852 0.0000 29336.2568 0.0000 61635.8655 0.0000 61635.8655 61635.8655 0.0000 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 3326.3443 14500.0313 5237.2575 693.9408 -36.7364 8760.8607 0.0000 29336.1521 0.0000 61817.8505 0.0000 61817.8505 61817.8505 0.0000 LINE MINIMIZER BRACKET: DX 7.00289e-05 7.00289e-05 DU -75.1732 181.985 DUDX -3.27912e+06 947767 4.0638e+06 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 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CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.42355e+06 TO 6423.55 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 3286.9249 14431.5635 4666.9969 646.2241 -36.7178 8643.1596 0.0000 29336.1514 0.0000 60974.3026 0.0000 60974.3026 60974.3026 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 3170.5024 14295.9743 4836.5718 667.5544 -36.7323 8417.5589 0.0000 29336.0398 0.0000 60687.4693 0.0000 60687.4693 60687.4693 0.0000 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 3064.2657 14173.2151 5285.1103 709.2789 -36.7485 8206.9581 0.0000 29335.9490 0.0000 60738.0286 0.0000 60738.0286 60738.0286 0.0000 LINE MINIMIZER BRACKET: DX 0.000128128 0.000128128 DU -286.833 50.5593 DUDX -3.69783e+06 -837695 1.52429e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 3133.1391 14252.7047 4961.0078 679.6624 -36.7376 8344.4365 0.0000 29336.0065 0.0000 60670.2195 0.0000 60670.2195 60670.2195 0.0000 LINE MINIMIZER BRACKET: DX 4.35498e-05 8.45784e-05 DU -17.2498 67.8091 DUDX -837695 34459.4 1.52429e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 3136.8211 14256.9635 4947.1713 678.3491 -36.7371 8351.6746 0.0000 29336.0097 0.0000 60670.2523 0.0000 60670.2523 60670.2523 0.0000 LINE MINIMIZER BRACKET: DX 4.35498e-06 8.45784e-05 DU -0.0328226 67.8091 DUDX -49653.1 34459.4 1.52429e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 3134.6482 14254.4500 4955.2949 679.1209 -36.7374 8347.4041 0.0000 29336.0079 0.0000 60670.1887 0.0000 60670.1887 60670.1887 0.0000 LINE MINIMIZER BRACKET: DX 2.56827e-06 1.78671e-06 DU -0.0636177 0.030795 DUDX -49653.1 40.8349 34459.4 LINE MINIMIZER REDUCING GRADIENT FROM 8.42474e+06 TO 8424.74 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 2954.1737 14034.6151 4905.3239 702.0614 -36.7612 8004.3754 0.0000 29335.7390 0.0000 59899.5272 0.0000 59899.5272 59899.5272 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.75574e+06 TO 6755.74 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 2871.1348 13916.5613 4676.8987 704.7159 -36.7808 7853.3907 0.0000 29335.5404 0.0000 59321.4610 0.0000 59321.4610 59321.4610 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 2794.5300 13808.7321 4872.2210 737.5833 -36.8017 7715.5075 0.0000 29335.3668 0.0000 59227.1390 0.0000 59227.1390 59227.1390 0.0000 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 2729.1590 13714.5443 5390.9356 796.2573 -36.8241 7593.8002 0.0000 29335.2173 0.0000 59523.0895 0.0000 59523.0895 59523.0895 0.0000 LINE MINIMIZER BRACKET: DX 0.000121287 0.000121287 DU -94.322 295.951 DUDX -2.71494e+06 997617 3.69613e+06 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 2815.2034 13837.8631 4779.2185 725.4322 -36.7957 7752.7819 0.0000 29335.4130 0.0000 59209.1164 0.0000 59209.1164 59209.1164 0.0000 LINE MINIMIZER BRACKET: DX 8.72084e-05 3.40781e-05 DU -112.345 18.0226 DUDX -2.71494e+06 48445 997617 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 2820.6151 13845.4757 4759.8866 722.6739 -36.7942 7762.5135 0.0000 29335.4252 0.0000 59209.7958 0.0000 59209.7958 59209.7958 0.0000 LINE MINIMIZER BRACKET: DX 8.72084e-06 3.40781e-05 DU -0.679448 18.0226 DUDX -204953 48445 997617 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 2816.2373 13839.3176 4775.3673 724.8921 -36.7954 7754.6415 0.0000 29335.4154 0.0000 59209.0757 0.0000 59209.0757 59209.0757 0.0000 LINE MINIMIZER BRACKET: DX 7.04905e-06 1.67179e-06 DU -0.720091 0.0406432 DUDX -204953 182.121 48445 LINE MINIMIZER REDUCING GRADIENT FROM 4.87096e+06 TO 4870.96 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 2643.1904 13573.1219 4755.3155 758.0486 -36.8530 7423.3907 0.0000 29335.0786 0.0000 58451.2927 0.0000 58451.2927 58451.2927 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 2492.3951 13325.2101 4792.6189 800.2668 -36.9130 7114.4400 0.0000 29334.7511 0.0000 57822.7691 0.0000 57822.7691 57822.7691 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.05902e+06 TO 4059.02 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 2435.3744 13212.0404 4674.8140 795.1069 -36.8995 6983.2027 0.0000 29334.6356 0.0000 57398.2744 0.0000 57398.2744 57398.2744 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 2386.3132 13107.4552 4752.7463 806.3579 -36.8877 6860.0467 0.0000 29334.5345 0.0000 57210.5662 0.0000 57210.5662 57210.5662 0.0000 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 2345.5632 13011.6922 4997.8259 831.0386 -36.8777 6743.6230 0.0000 29334.4479 0.0000 57227.3130 0.0000 57227.3130 57227.3130 0.0000 LINE MINIMIZER BRACKET: DX 0.000130063 0.000130063 DU -187.708 16.7468 DUDX -2.36898e+06 -579390 765971 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 2368.5353 13067.1269 4836.0316 815.0902 -36.8834 6811.6628 0.0000 29334.4974 0.0000 57196.0607 0.0000 57196.0607 57196.0607 0.0000 LINE MINIMIZER BRACKET: DX 5.32072e-05 7.6856e-05 DU -14.5054 31.2523 DUDX -579390 21831.4 765971 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 2370.2482 13071.0913 4826.5625 814.1241 -36.8838 6816.4527 0.0000 29334.5010 0.0000 57196.0959 0.0000 57196.0959 57196.0959 0.0000 LINE MINIMIZER BRACKET: DX 5.32072e-06 7.6856e-05 DU -0.0351928 31.2523 DUDX -35140.1 21831.4 765971 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 2369.1909 13068.6463 4832.3693 814.7171 -36.8835 6813.4996 0.0000 29334.4988 0.0000 57196.0384 0.0000 57196.0384 57196.0384 0.0000 LINE MINIMIZER BRACKET: DX 3.27896e-06 2.04176e-06 DU -0.0574881 0.0222952 DUDX -35140.1 45.911 21831.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.17588e+06 TO 4175.88 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 2259.4859 12854.2109 4813.7093 841.3824 -36.8858 6586.4733 0.0000 29334.2249 0.0000 56652.6008 0.0000 56652.6008 56652.6008 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 2166.0914 12650.9025 4827.8088 872.7557 -36.8882 6369.8384 0.0000 29333.9565 0.0000 56184.4650 0.0000 56184.4650 56184.4650 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.20125e+06 TO 3201.25 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 2113.4315 12537.7699 4688.5177 882.3701 -36.9156 6279.0332 0.0000 29333.7638 0.0000 55797.9707 0.0000 55797.9707 55797.9707 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 2072.8115 12435.1375 4745.1045 910.4466 -36.9455 6195.2917 0.0000 29333.5875 0.0000 55655.4339 0.0000 55655.4339 55655.4339 0.0000 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 2046.4149 12344.8583 4970.0234 955.7761 -36.9777 6120.0087 0.0000 29333.4273 0.0000 55733.5310 0.0000 55733.5310 55733.5310 0.0000 LINE MINIMIZER BRACKET: DX 0.000157696 0.000157696 DU -142.537 78.0971 DUDX -1.67959e+06 -160848 1.10707e+06 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 2068.7414 12423.3565 4764.5619 915.1209 -36.9493 6185.5731 0.0000 29333.5670 0.0000 55653.9716 0.0000 55653.9716 55653.9716 0.0000 LINE MINIMIZER BRACKET: DX 1.93306e-05 0.000138365 DU -1.46231 79.5594 DUDX -160848 8867.52 1.10707e+06 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 2069.1387 12424.5262 4762.5046 914.6418 -36.9489 6186.5392 0.0000 29333.5689 0.0000 55653.9706 0.0000 55653.9706 55653.9706 0.0000 LINE MINIMIZER BRACKET: DX 1.73975e-05 1.93306e-06 DU -1.46332 0.00100907 DUDX -160848 -7919.49 8867.52 LINE MINIMIZER REDUCING GRADIENT FROM 3.09347e+06 TO 3093.47 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1958.6257 12161.9810 4762.4089 951.1006 -36.9615 5942.0130 0.0000 29333.0785 0.0000 55072.2462 0.0000 55072.2462 55072.2462 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1868.2945 11918.6907 4849.1927 998.5615 -36.9728 5711.1479 0.0000 29332.6025 0.0000 54641.5170 0.0000 54641.5170 54641.5170 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.09121e+06 TO 4091.21 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1827.2679 11828.6278 4688.7714 983.8439 -36.9738 5639.5901 0.0000 29332.4048 0.0000 54263.5319 0.0000 54263.5319 54263.5319 0.0000 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1807.4833 11754.3419 4812.1896 995.6772 -36.9761 5573.2168 0.0000 29332.2373 0.0000 54238.1699 0.0000 54238.1699 54238.1699 0.0000 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1809.9907 11696.1727 5149.2602 1026.7466 -36.9799 5511.5981 0.0000 29332.0997 0.0000 54488.8880 0.0000 54488.8880 54488.8880 0.0000 LINE MINIMIZER BRACKET: DX 0.00013668 0.00013668 DU -25.362 250.718 DUDX -1.4361e+06 952534 2.60286e+06 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1813.1830 11783.5287 4728.8227 987.9054 -36.9750 5600.3948 0.0000 29332.3037 0.0000 54209.1633 0.0000 54209.1633 54209.1633 0.0000 LINE MINIMIZER BRACKET: DX 7.94824e-05 5.71977e-05 DU -54.3686 29.0066 DUDX -1.4361e+06 37946.4 952534 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1814.2718 11787.8019 4720.6309 987.1272 -36.9748 5604.2385 0.0000 29332.3133 0.0000 54209.4088 0.0000 54209.4088 54209.4088 0.0000 LINE MINIMIZER BRACKET: DX 7.94824e-06 5.71977e-05 DU -0.245514 29.0066 DUDX -100147 37946.4 952534 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1813.4760 11784.7013 4726.4772 987.6832 -36.9749 5601.4526 0.0000 29332.3063 0.0000 54209.1215 0.0000 54209.1215 54209.1215 0.0000 LINE MINIMIZER BRACKET: DX 5.75746e-06 2.19078e-06 DU -0.28729 0.0417759 DUDX -100147 137.257 37946.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.90414e+06 TO 1904.14 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1739.8554 11559.2838 4733.8321 1020.9500 -36.9421 5405.1484 0.0000 29331.6871 0.0000 53753.8146 0.0000 53753.8146 53753.8146 0.0000 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 1700.2684 11360.0061 4950.4758 1075.9663 -36.9096 5222.3786 0.0000 29331.0891 0.0000 53603.2748 0.0000 53603.2748 53603.2748 0.0000 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1694.9060 11185.4035 5415.2440 1161.2868 -36.8776 5051.9557 0.0000 29330.5110 0.0000 53802.4294 0.0000 53802.4294 53802.4294 0.0000 LINE MINIMIZER BRACKET: DX 0.000310709 0.000310709 DU -150.54 199.155 DUDX -1.00113e+06 54202.3 1.25425e+06 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1702.6965 11378.7849 4918.2392 1069.2790 -36.9128 5240.0876 0.0000 29331.1480 0.0000 53603.3223 0.0000 53603.3223 53603.3223 0.0000 LINE MINIMIZER BRACKET: DX 3.10709e-05 0.000310709 DU -0.0475657 199.155 DUDX -57036 54202.3 1.25425e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.00966e+06 TO 6009.66 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1609.2147 11109.2460 4718.9099 1090.1331 -36.9258 5040.1427 0.0000 29330.3841 0.0000 52861.1048 0.0000 52861.1048 52861.1048 0.0000 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1531.0845 10861.8028 4894.8023 1142.1610 -36.9422 4853.9105 0.0000 29329.6435 0.0000 52576.4624 0.0000 52576.4624 52576.4624 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1475.1328 10642.9114 5279.6344 1213.3353 -36.9619 4682.2034 0.0000 29328.9257 0.0000 52585.1811 0.0000 52585.1811 52585.1811 0.0000 LINE MINIMIZER BRACKET: DX 0.000168407 0.000168407 DU -284.642 8.71877 DUDX -2.89693e+06 -667082 665264 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1501.8180 10756.3319 5056.3870 1173.4261 -36.9509 4772.3532 0.0000 29329.3076 0.0000 52552.6729 0.0000 52552.6729 52552.6729 0.0000 LINE MINIMIZER BRACKET: DX 7.81393e-05 9.02681e-05 DU -23.7894 32.5082 DUDX -667082 30321.9 665264 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1504.5060 10766.5837 5038.6866 1170.1472 -36.9500 4780.3651 0.0000 29329.3411 0.0000 52552.6796 0.0000 52552.6796 52552.6796 0.0000 LINE MINIMIZER BRACKET: DX 7.81393e-06 9.02681e-05 DU -0.00666432 32.5082 DUDX -32251.9 30321.9 665264 LINE MINIMIZER REDUCING GRADIENT FROM 6.84088e+06 TO 6840.88 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1445.0234 10543.8327 4832.1709 1195.4490 -36.9275 4612.2568 0.0000 29328.5731 0.0000 51920.3784 0.0000 51920.3784 51920.3784 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1413.0686 10343.5766 4799.3771 1237.8057 -36.9041 4453.5384 0.0000 29327.8244 0.0000 51538.2867 0.0000 51538.2867 51538.2867 0.0000 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 1412.5026 10166.0169 4896.0164 1293.5688 -36.8798 4303.8716 0.0000 29327.0923 0.0000 51362.1889 0.0000 51362.1889 51362.1889 0.0000 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1447.4947 10010.7277 5084.7959 1360.1922 -36.8547 4163.0216 0.0000 29326.3758 0.0000 51355.7531 0.0000 51355.7531 51355.7531 0.0000 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1522.2481 9877.0480 5337.2927 1436.1499 -36.8289 4030.8408 0.0000 29325.6693 0.0000 51492.4198 0.0000 51492.4198 51492.4198 0.0000 LINE MINIMIZER BRACKET: DX 0.000112767 0.000112767 DU -6.43573 136.667 DUDX -761012 607382 1.7901e+06 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1426.8201 10078.9798 4989.1855 1328.5117 -36.8663 4226.3150 0.0000 29326.7015 0.0000 51339.6475 0.0000 51339.6475 51339.6475 0.0000 LINE MINIMIZER BRACKET: DX 6.12264e-05 5.15407e-05 DU -22.5414 16.1057 DUDX -761012 11032.5 607382 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1424.8974 10087.3908 4978.8069 1324.8826 -36.8677 4233.9546 0.0000 29326.7403 0.0000 51339.8050 0.0000 51339.8050 51339.8050 0.0000 LINE MINIMIZER BRACKET: DX 6.12264e-06 5.15407e-05 DU -0.157535 16.1057 DUDX -62635.8 11032.5 607382 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1426.5245 10080.2378 4987.6142 1327.9653 -36.8665 4227.4597 0.0000 29326.7073 0.0000 51339.6423 0.0000 51339.6423 51339.6423 0.0000 LINE MINIMIZER BRACKET: DX 5.20393e-06 9.18713e-07 DU -0.162731 0.00519602 DUDX -62635.8 22.1413 11032.5 LINE MINIMIZER REDUCING GRADIENT FROM 5.63665e+06 TO 5636.65 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1362.3987 9857.7737 4813.8381 1347.2074 -36.8379 4064.4033 0.0000 29325.7295 0.0000 50734.5128 0.0000 50734.5128 50734.5128 0.0000 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1329.7158 9658.2251 4804.6823 1386.6130 -36.8115 3911.3264 0.0000 29324.7704 0.0000 50378.5216 0.0000 50378.5216 50378.5216 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1331.9329 9481.4144 4937.9460 1442.3964 -36.7875 3768.3603 0.0000 29323.8315 0.0000 50249.0940 0.0000 50249.0940 50249.0940 0.0000 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1373.6296 9328.1978 5174.9969 1510.1290 -36.7658 3635.8604 0.0000 29322.9142 0.0000 50308.9620 0.0000 50308.9620 50308.9620 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.20174 LDB: ============== END OF LOAD BALANCING =============== 2.20177 LDB: =============== DONE WITH MIGRATION ================ 2.20192 LINE MINIMIZER BRACKET: DX 0.000131552 0.000131552 DU -129.428 59.868 DUDX -1.80115e+06 -215382 1.08174e+06 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0207765 s/step 0.240468 days/ns 89.3398 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1335.8379 9455.1846 4970.1024 1452.5701 -36.7838 3746.3598 0.0000 29323.6826 0.0000 50246.9536 0.0000 50246.9536 50246.9536 0.0000 LINE MINIMIZER BRACKET: DX 2.11297e-05 0.000110422 DU -2.14043 62.0085 DUDX -215382 11496.6 1.08174e+06 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1335.4010 9457.7801 4966.7714 1451.5395 -36.7842 3748.5477 0.0000 29323.6974 0.0000 50246.9528 0.0000 50246.9528 50246.9528 0.0000 LINE MINIMIZER BRACKET: DX 1.90167e-05 2.11297e-06 DU -2.14115 0.000720732 DUDX -215382 -10843.8 11496.6 LINE MINIMIZER REDUCING GRADIENT FROM 4.1689e+06 TO 4168.9 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1299.8765 9220.2509 4806.1798 1492.6841 -36.7636 3586.2094 0.0000 29322.3960 0.0000 49690.8329 0.0000 49690.8329 49690.8329 0.0000 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1323.4319 9013.9879 4835.1679 1549.4009 -36.7441 3437.0147 0.0000 29321.1092 0.0000 49443.3684 0.0000 49443.3684 49443.3684 0.0000 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1407.9686 8840.5812 5026.4795 1621.8709 -36.7257 3301.1853 0.0000 29319.8376 0.0000 49481.1973 0.0000 49481.1973 49481.1973 0.0000 LINE MINIMIZER BRACKET: DX 0.000179144 0.000179144 DU -247.465 37.829 DUDX -2.23334e+06 -554188 949718 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1346.8804 8947.3337 4887.6409 1573.7943 -36.7373 3386.2761 0.0000 29320.6471 0.0000 49425.8352 0.0000 49425.8352 49425.8352 0.0000 LINE MINIMIZER BRACKET: DX 6.48585e-05 0.000114285 DU -17.5332 55.3622 DUDX -554188 9262.87 949718 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1344.1732 8953.8031 4881.4902 1571.2617 -36.7380 3391.2707 0.0000 29320.6932 0.0000 49425.9540 0.0000 49425.9540 49425.9540 0.0000 LINE MINIMIZER BRACKET: DX 6.48585e-06 0.000114285 DU -0.118864 55.3622 DUDX -45975 9262.87 949718 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1346.4203 8948.4167 4886.5948 1573.3677 -36.7374 3387.1133 0.0000 29320.6548 0.0000 49425.8301 0.0000 49425.8301 49425.8301 0.0000 LINE MINIMIZER BRACKET: DX 5.39707e-06 1.08877e-06 DU -0.123959 0.00509467 DUDX -45975 5.7239 9262.87 LINE MINIMIZER REDUCING GRADIENT FROM 3.37792e+06 TO 3377.92 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1274.3531 8703.1259 4775.9511 1617.6781 -36.6576 3209.9376 0.0000 29318.8048 0.0000 48863.1930 0.0000 48863.1930 48863.1930 0.0000 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1252.0704 8499.0735 4953.5290 1696.6888 -36.5807 3051.9929 0.0000 29316.9854 0.0000 48733.7593 0.0000 48733.7593 48733.7593 0.0000 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 1285.9481 8339.0080 5363.6222 1804.0940 -36.5072 2915.2428 0.0000 29315.1953 0.0000 48986.6032 0.0000 48986.6032 48986.6032 0.0000 LINE MINIMIZER BRACKET: DX 0.000234093 0.000234093 DU -129.434 252.844 DUDX -1.47032e+06 323104 1.77626e+06 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1252.1899 8533.5015 4900.6459 1679.7463 -36.5947 3079.6270 0.0000 29317.3185 0.0000 48726.4344 0.0000 48726.4344 48726.4344 0.0000 LINE MINIMIZER BRACKET: DX 0.000190922 4.31704e-05 DU -136.759 7.32494 DUDX -1.47032e+06 14132.3 323104 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1252.8365 8549.1981 4879.9576 1672.5760 -36.6009 3092.0695 0.0000 29317.4663 0.0000 48727.5031 0.0000 48727.5031 48727.5031 0.0000 LINE MINIMIZER BRACKET: DX 1.90922e-05 4.31704e-05 DU -1.06867 7.32494 DUDX -126458 14132.3 323104 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1252.2387 8535.0706 4898.4839 1679.0145 -36.5953 3080.8750 0.0000 29317.3333 0.0000 48726.4207 0.0000 48726.4207 48726.4207 0.0000 LINE MINIMIZER BRACKET: DX 1.71679e-05 1.92433e-06 DU -1.08236 0.0136857 DUDX -126458 68.6458 14132.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.08077e+06 TO 3080.77 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1140.4240 8322.8514 4793.6778 1711.4611 -36.5193 2920.3299 0.0000 29315.2616 0.0000 48167.4865 0.0000 48167.4865 48167.4865 0.0000 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1096.2583 8141.7240 4812.8178 1758.0950 -36.4444 2775.8114 0.0000 29313.2021 0.0000 47861.4642 0.0000 47861.4642 47861.4642 0.0000 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1117.0396 7992.8233 4929.1235 1816.2560 -36.3709 2647.1726 0.0000 29311.1565 0.0000 47777.2005 0.0000 47777.2005 47777.2005 0.0000 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1202.3256 7878.1381 5115.9208 1884.0587 -36.2992 2535.1601 0.0000 29309.1267 0.0000 47888.4308 0.0000 47888.4308 47888.4308 0.0000 LINE MINIMIZER BRACKET: DX 0.000225912 0.000225912 DU -84.2637 111.23 DUDX -840735 74632.3 899816 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1112.0704 8006.2102 4913.9377 1809.9814 -36.3782 2659.3076 0.0000 29311.3603 0.0000 47776.4894 0.0000 47776.4894 47776.4894 0.0000 LINE MINIMIZER BRACKET: DX 0.000203321 2.25912e-05 DU -84.9748 0.711127 DUDX -840735 -11834.4 74632.3 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1112.7114 8004.3612 4915.9704 1810.8329 -36.3772 2657.6400 0.0000 29311.3325 0.0000 47776.4713 0.0000 47776.4713 47776.4713 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.60896 LDB: ============== END OF LOAD BALANCING =============== 2.60897 LDB: =============== DONE WITH MIGRATION ================ 2.60902 LINE MINIMIZER BRACKET: DX 3.08635e-06 1.95049e-05 DU -0.0181321 0.729259 DUDX -11834.4 33.5612 74632.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.76197e+06 TO 3761.97 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 1050.3688 7799.6789 4783.4911 1823.6821 -36.3110 2517.7472 0.0000 29309.0646 0.0000 47247.7217 0.0000 47247.7217 47247.7217 0.0000 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1041.5182 7630.7000 4887.7135 1859.6967 -36.2402 2397.0148 0.0000 29306.8291 0.0000 47087.2320 0.0000 47087.2320 47087.2320 0.0000 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1087.6713 7500.1576 5198.8986 1918.2122 -36.1647 2297.4726 0.0000 29304.6273 0.0000 47270.8748 0.0000 47270.8748 47270.8748 0.0000 LINE MINIMIZER BRACKET: DX 0.000196004 0.000196004 DU -160.49 183.643 DUDX -1.75471e+06 90862 1.75297e+06 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1039.9749 7645.9273 4867.2326 1855.0550 -36.2475 2408.1805 0.0000 29307.0511 0.0000 47087.1739 0.0000 47087.1739 47087.1739 0.0000 LINE MINIMIZER BRACKET: DX 0.000176403 1.96004e-05 DU -160.548 0.0580341 DUDX -1.75471e+06 -85280.5 90862 LINE MINIMIZER REDUCING GRADIENT FROM 2.54262e+06 TO 2542.62 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 962.5272 7487.6270 4772.5176 1878.7142 -36.1528 2301.2825 0.0000 29305.3896 0.0000 46671.9053 0.0000 46671.9053 46671.9053 0.0000 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 952.9035 7371.6552 4813.5471 1914.6613 -36.0580 2210.2116 0.0000 29303.7531 0.0000 46530.6738 0.0000 46530.6738 46530.6738 0.0000 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1007.7875 7299.1430 4999.9465 1964.8874 -35.9632 2135.5332 0.0000 29302.1434 0.0000 46673.4777 0.0000 46673.4777 46673.4777 0.0000 LINE MINIMIZER BRACKET: DX 0.000223546 0.000223546 DU -141.231 142.804 DUDX -1.25314e+06 -3168.88 1.28941e+06 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 955.5424 7362.4414 4825.5285 1918.9897 -36.0485 2201.9805 0.0000 29303.5909 0.0000 46532.0250 0.0000 46532.0250 46532.0250 0.0000 LINE MINIMIZER BRACKET: DX 0.000223546 2.23546e-05 DU -141.231 1.35121 DUDX -1.25314e+06 -3168.88 124114 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 953.1385 7370.7142 4814.6795 1915.0878 -36.0570 2209.3811 0.0000 29303.7369 0.0000 46530.6810 0.0000 46530.6810 46530.6810 0.0000 LINE MINIMIZER BRACKET: DX 0.000223546 2.23546e-06 DU -141.231 0.00714225 DUDX -1.25314e+06 -3168.88 9544.11 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 952.9614 7371.4205 4813.8277 1914.7673 -36.0577 2210.0046 0.0000 29303.7491 0.0000 46530.6729 0.0000 46530.6729 46530.6729 0.0000 LINE MINIMIZER BRACKET: DX 5.56573e-07 1.67889e-06 DU -0.000900925 0.00804317 DUDX -3168.88 -4.02678 9544.11 LINE MINIMIZER REDUCING GRADIENT FROM 2.27524e+06 TO 2275.24 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 916.5940 7234.4355 4713.4524 1936.1071 -35.9504 2106.3778 0.0000 29302.3758 0.0000 46173.3921 0.0000 46173.3921 46173.3921 0.0000 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 918.3732 7138.6417 4857.2765 1991.1751 -35.8405 2014.8365 0.0000 29301.0456 0.0000 46185.5081 0.0000 46185.5081 46185.5081 0.0000 LINE MINIMIZER BRACKET: DX 0.000242757 0.000242757 DU -357.281 12.1161 DUDX -2.27524e+06 -728323 839675 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 912.7740 7184.5253 4749.0450 1957.4834 -35.8993 2062.0464 0.0000 29301.7481 0.0000 46131.7228 0.0000 46131.7228 46131.7228 0.0000 LINE MINIMIZER BRACKET: DX 0.000113594 0.000129163 DU -41.6692 53.7853 DUDX -728323 -3037.2 839675 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 912.8592 7179.4182 4756.5918 1960.3959 -35.8935 2057.1723 0.0000 29301.6773 0.0000 46132.2212 0.0000 46132.2212 46132.2212 0.0000 LINE MINIMIZER BRACKET: DX 0.000113594 1.29163e-05 DU -41.6692 0.498346 DUDX -728323 -3037.2 80233.2 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 912.7777 7184.0094 4749.7673 1957.7701 -35.8988 2061.5575 0.0000 29301.7410 0.0000 46131.7243 0.0000 46131.7243 46131.7243 0.0000 LINE MINIMIZER BRACKET: DX 0.000113594 1.29163e-06 DU -41.6692 0.00143166 DUDX -728323 -3037.2 5281.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.38683e+06 TO 2386.83 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 869.7737 7057.4357 4718.4966 1935.7802 -35.8166 1968.4646 0.0000 29300.9214 0.0000 45815.0555 0.0000 45815.0555 45815.0555 0.0000 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 860.7836 6954.4004 4758.9831 1936.0805 -35.7341 1884.0802 0.0000 29300.1287 0.0000 45658.7225 0.0000 45658.7225 45658.7225 0.0000 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 882.8441 6876.9030 4856.4915 1950.2332 -35.6509 1807.4584 0.0000 29299.3620 0.0000 45637.6413 0.0000 45637.6413 45637.6413 0.0000 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 933.3312 6825.9791 5003.9080 1974.1774 -35.5668 1738.0545 0.0000 29298.6212 0.0000 45738.5046 0.0000 45738.5046 45738.5046 0.0000 LINE MINIMIZER BRACKET: DX 0.000176727 0.000176727 DU -21.0812 100.863 DUDX -483698 233202 904653 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 872.2801 6899.6296 4818.5078 1944.3537 -35.6785 1831.9861 0.0000 29299.6129 0.0000 45630.6917 0.0000 45630.6917 45630.6917 0.0000 LINE MINIMIZER BRACKET: DX 0.000118267 5.846e-05 DU -28.0308 6.94964 DUDX -483698 3601.82 233202 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 870.5287 6904.5796 4811.4961 1943.2986 -35.6841 1837.0451 0.0000 29299.6639 0.0000 45630.9279 0.0000 45630.9279 45630.9279 0.0000 LINE MINIMIZER BRACKET: DX 1.18267e-05 5.846e-05 DU -0.236232 6.94964 DUDX -43600 3601.82 233202 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 872.0990 6900.1193 4817.7964 1944.2461 -35.6790 1832.4905 0.0000 29299.6179 0.0000 45630.6901 0.0000 45630.6901 45630.6901 0.0000 LINE MINIMIZER BRACKET: DX 1.0644e-05 1.18267e-06 DU -0.237777 0.0015451 DUDX -43600 -1105.71 3601.82 LINE MINIMIZER REDUCING GRADIENT FROM 2.7214e+06 TO 2721.4 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 877.1335 6771.2260 4709.5001 1918.3188 -35.6097 1733.4456 0.0000 29298.8469 0.0000 45272.8612 0.0000 45272.8612 45272.8612 0.0000 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 920.6520 6680.8199 4787.9851 1914.3569 -35.5421 1646.2262 0.0000 29298.1236 0.0000 45212.6216 0.0000 45212.6216 45212.6216 0.0000 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1004.5734 6628.3707 5050.9704 1935.0336 -35.4772 1571.3825 0.0000 29297.4481 0.0000 45452.3016 0.0000 45452.3016 45452.3016 0.0000 LINE MINIMIZER BRACKET: DX 0.000192868 0.000192868 DU -60.2396 239.68 DUDX -1.08201e+06 461724 2.02159e+06 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 903.5679 6703.7841 4745.2100 1913.0957 -35.5621 1670.9805 0.0000 29298.3343 0.0000 45199.4103 0.0000 45199.4103 45199.4103 0.0000 LINE MINIMIZER BRACKET: DX 0.000135345 5.75225e-05 DU -73.4508 13.2112 DUDX -1.08201e+06 -1864.81 461724 LINE MINIMIZER REDUCING GRADIENT FROM 2.38242e+06 TO 2382.42 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 874.7356 6598.8064 4656.8594 1913.4016 -35.4904 1586.2721 0.0000 29297.8939 0.0000 44892.4785 0.0000 44892.4785 44892.4785 0.0000 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 879.6998 6523.7785 4718.1831 1938.0355 -35.4204 1513.9947 0.0000 29297.4967 0.0000 44835.7678 0.0000 44835.7678 44835.7678 0.0000 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 919.5600 6480.6242 4919.6528 1980.5458 -35.3522 1455.4861 0.0000 29297.1421 0.0000 45017.6590 0.0000 45017.6590 45017.6590 0.0000 LINE MINIMIZER BRACKET: DX 0.000186234 0.000186234 DU -56.7107 181.891 DUDX -982073 358935 1.5757e+06 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 874.9885 6541.0265 4686.7934 1929.2565 -35.4391 1532.2830 0.0000 29297.5999 0.0000 44826.5087 0.0000 44826.5087 44826.5087 0.0000 LINE MINIMIZER BRACKET: DX 0.000135856 5.03776e-05 DU -65.9699 9.25914 DUDX -982073 6735.18 358935 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 874.1491 6546.0708 4680.1551 1927.1363 -35.4442 1537.3794 0.0000 29297.6282 0.0000 44827.0746 0.0000 44827.0746 44827.0746 0.0000 LINE MINIMIZER BRACKET: DX 1.35856e-05 5.03776e-05 DU -0.565886 9.25914 DUDX -90183.6 6735.18 358935 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 874.8963 6541.5234 4686.0941 1929.0396 -35.4397 1532.7896 0.0000 29297.6027 0.0000 44826.5060 0.0000 44826.5060 44826.5060 0.0000 LINE MINIMIZER BRACKET: DX 1.22271e-05 1.35856e-06 DU -0.568529 0.00264324 DUDX -90183.6 -2920.74 6735.18 LINE MINIMIZER REDUCING GRADIENT FROM 2.05169e+06 TO 2051.69 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 836.6138 6456.5170 4618.4181 1919.6909 -35.3869 1464.4235 0.0000 29297.4473 0.0000 44557.7237 0.0000 44557.7237 44557.7237 0.0000 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 850.5468 6397.2302 4652.1346 1919.9397 -35.3339 1404.6586 0.0000 29297.3288 0.0000 44486.5047 0.0000 44486.5047 44486.5047 0.0000 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 917.1340 6363.8235 4785.0779 1929.4692 -35.2810 1354.3376 0.0000 29297.2462 0.0000 44611.8073 0.0000 44611.8073 44611.8073 0.0000 LINE MINIMIZER BRACKET: DX 0.000183362 0.000183362 DU -71.2191 125.303 DUDX -928332 148953 1.21669e+06 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 845.4815 6403.9094 4641.4667 1919.3436 -35.3412 1412.4018 0.0000 29297.3432 0.0000 44484.6049 0.0000 44484.6049 44484.6049 0.0000 LINE MINIMIZER BRACKET: DX 0.000157949 2.54134e-05 DU -73.1188 1.89974 DUDX -928332 530.306 148953 LINE MINIMIZER REDUCING GRADIENT FROM 1.91242e+06 TO 1912.42 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 825.9188 6315.4931 4577.7900 1904.9063 -35.3253 1345.9252 0.0000 29297.3547 0.0000 44232.0627 0.0000 44232.0627 44232.0627 0.0000 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 840.4106 6249.0492 4624.5568 1904.6365 -35.3097 1286.7264 0.0000 29297.3976 0.0000 44167.4675 0.0000 44167.4675 44167.4675 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 889.3897 6204.5591 4778.6414 1917.6445 -35.2948 1234.9283 0.0000 29297.4716 0.0000 44287.3397 0.0000 44287.3397 44287.3397 0.0000 LINE MINIMIZER BRACKET: DX 0.000192083 0.000192083 DU -64.5953 119.872 DUDX -825146 149518 1.091e+06 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 835.9587 6257.8523 4610.2137 1903.7801 -35.3121 1295.3602 0.0000 29297.3891 0.0000 44165.2419 0.0000 44165.2419 44165.2419 0.0000 LINE MINIMIZER BRACKET: DX 0.000162524 2.9559e-05 DU -66.8208 2.22551 DUDX -825146 945.118 149518 LINE MINIMIZER REDUCING GRADIENT FROM 1.63977e+06 TO 1639.77 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 775.2122 6156.6131 4582.2328 1901.1246 -35.2986 1225.3216 0.0000 29297.5847 0.0000 43902.7904 0.0000 43902.7904 43902.7904 0.0000 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 763.9135 6082.9963 4651.3022 1913.2448 -35.2849 1162.8651 0.0000 29297.8197 0.0000 43836.8566 0.0000 43836.8566 43836.8566 0.0000 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 803.7479 6037.3507 4808.9630 1938.5935 -35.2714 1108.0019 0.0000 29298.0927 0.0000 43959.4784 0.0000 43959.4784 43959.4784 0.0000 LINE MINIMIZER BRACKET: DX 0.00022608 0.00022608 DU -65.9338 122.622 DUDX -720547 130408 950618 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 762.3643 6092.5522 4634.6534 1910.4646 -35.2870 1172.0214 0.0000 29297.7808 0.0000 43834.5497 0.0000 43834.5497 43834.5497 0.0000 LINE MINIMIZER BRACKET: DX 0.000191152 3.4928e-05 DU -68.2407 2.3069 DUDX -720547 1545.79 130408 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.01482e+06 TO 2014.82 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 726.0890 6060.8718 4550.6447 1894.6986 -35.3113 1163.0103 0.0000 29297.8641 0.0000 43657.8673 0.0000 43657.8673 43657.8673 0.0000 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 728.1975 6051.7273 4878.1005 1919.5704 -35.3371 1157.9531 0.0000 29297.9646 0.0000 43998.1761 0.0000 43998.1761 43998.1761 0.0000 LINE MINIMIZER BRACKET: DX 0.000224617 0.000224617 DU -176.682 340.309 DUDX -2.01482e+06 410432 2.5635e+06 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 729.5646 6064.7703 4534.2702 1894.3599 -35.3070 1164.2676 0.0000 29297.8488 0.0000 43649.7744 0.0000 43649.7744 43649.7744 0.0000 LINE MINIMIZER BRACKET: DX 0.000186109 3.8508e-05 DU -184.775 8.09293 DUDX -2.01482e+06 8090.08 410432 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 731.6465 6066.8856 4530.8420 1894.6382 -35.3050 1164.9170 0.0000 29297.8414 0.0000 43651.4659 0.0000 43651.4659 43651.4659 0.0000 LINE MINIMIZER BRACKET: DX 1.86109e-05 3.8508e-05 DU -1.69154 8.09293 DUDX -190276 8090.08 410432 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 729.7610 6064.9751 4533.7944 1894.3747 -35.3068 1164.3313 0.0000 29297.8480 0.0000 43649.7776 0.0000 43649.7776 43649.7776 0.0000 LINE MINIMIZER BRACKET: DX 1.86109e-06 3.8508e-05 DU -0.00323989 8.09293 DUDX -11635.8 8090.08 410432 LINE MINIMIZER REDUCING GRADIENT FROM 603823 TO 603.823 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 677.0528 6000.3892 4529.6392 1903.4167 -35.3399 1136.3627 0.0000 29297.9881 0.0000 43509.5088 0.0000 43509.5088 43509.5088 0.0000 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 683.4348 5954.8227 4667.9148 1929.3210 -35.3734 1112.4644 0.0000 29298.1359 0.0000 43610.7201 0.0000 43610.7201 43610.7201 0.0000 LINE MINIMIZER BRACKET: DX 0.000435853 0.000435853 DU -140.269 101.211 DUDX -603823 -40776 499505 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 675.0248 5994.9639 4537.2613 1905.2358 -35.3432 1133.7972 0.0000 29298.0025 0.0000 43508.9423 0.0000 43508.9423 43508.9423 0.0000 LINE MINIMIZER BRACKET: DX 4.35853e-05 0.000392268 DU -0.566498 101.778 DUDX -40776 14732 499505 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 675.5059 5996.3865 4535.0975 1904.7359 -35.3423 1134.4747 0.0000 29297.9988 0.0000 43508.8570 0.0000 43508.8570 43508.8570 0.0000 LINE MINIMIZER BRACKET: DX 3.20074e-05 1.15779e-05 DU -0.651816 0.0853176 DUDX -40776 15.4056 14732 LINE MINIMIZER REDUCING GRADIENT FROM 983803 TO 983.803 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 649.4007 5935.5248 4505.6940 1894.0819 -35.4157 1107.6567 0.0000 29298.0561 0.0000 43354.9986 0.0000 43354.9986 43354.9986 0.0000 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 656.4426 5885.7289 4519.1604 1887.8592 -35.4876 1084.8938 0.0000 29298.1226 0.0000 43296.7199 0.0000 43296.7199 43296.7199 0.0000 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 695.7227 5847.3456 4574.2245 1886.1618 -35.5579 1065.6497 0.0000 29298.1985 0.0000 43331.7449 0.0000 43331.7449 43331.7449 0.0000 LINE MINIMIZER BRACKET: DX 0.000209911 0.000209911 DU -58.2786 35.025 DUDX -503666 -53501.4 385350 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 659.5122 5880.4523 4523.6566 1887.4097 -35.4962 1082.3775 0.0000 29298.1313 0.0000 43296.0434 0.0000 43296.0434 43296.0434 0.0000 LINE MINIMIZER BRACKET: DX 2.54826e-05 0.000184429 DU -0.676578 35.7016 DUDX -53501.4 371.387 385350 LINE MINIMIZER REDUCING GRADIENT FROM 1.02635e+06 TO 1026.35 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 647.9739 5832.0323 4467.3012 1879.8693 -35.5478 1055.9199 0.0000 29298.1578 0.0000 43145.7066 0.0000 43145.7066 43145.7066 0.0000 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 654.2514 5797.0557 4471.3156 1879.6580 -35.5985 1032.8562 0.0000 29298.1902 0.0000 43097.7287 0.0000 43097.7287 43097.7287 0.0000 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 676.7522 5775.6310 4539.8273 1886.6732 -35.6483 1012.8890 0.0000 29298.2289 0.0000 43154.3533 0.0000 43154.3533 43154.3533 0.0000 LINE MINIMIZER BRACKET: DX 0.000194426 0.000194426 DU -47.978 56.6246 DUDX -513459 21326.7 561695 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 652.8680 5799.9455 4468.0606 1879.3500 -35.5935 1035.0198 0.0000 29298.1867 0.0000 43097.8371 0.0000 43097.8371 43097.8371 0.0000 LINE MINIMIZER BRACKET: DX 1.94426e-05 0.000194426 DU -0.108388 56.6246 DUDX -32468.5 21326.7 561695 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 653.6836 5798.1850 4469.9483 1879.5272 -35.5965 1033.7101 0.0000 29298.1888 0.0000 43097.6465 0.0000 43097.6465 43097.6465 0.0000 LINE MINIMIZER BRACKET: DX 1.17359e-05 7.70676e-06 DU -0.190573 0.0821851 DUDX -32468.5 -3.85632 21326.7 LINE MINIMIZER REDUCING GRADIENT FROM 875309 TO 875.309 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 612.9403 5742.4136 4439.1077 1869.1834 -35.6763 1004.3874 0.0000 29298.1029 0.0000 42930.4590 0.0000 42930.4590 42930.4590 0.0000 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 601.3637 5709.9957 4491.8325 1867.2126 -35.7549 979.4189 0.0000 29298.0304 0.0000 42912.0989 0.0000 42912.0989 42912.0989 0.0000 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 617.2083 5700.7856 4628.9891 1873.8440 -35.8321 958.7892 0.0000 29297.9713 0.0000 43041.7554 0.0000 43041.7554 43041.7554 0.0000 LINE MINIMIZER BRACKET: DX 0.000275641 0.000275641 DU -18.3601 129.656 DUDX -337912 203392 736800 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 602.4181 5719.4684 4462.0105 1866.9540 -35.7254 988.3156 0.0000 29298.0560 0.0000 42901.4973 0.0000 42901.4973 42901.4973 0.0000 LINE MINIMIZER BRACKET: DX 0.00017182 0.00010382 DU -28.9617 10.6016 DUDX -337912 547.136 203392 LINE MINIMIZER REDUCING GRADIENT FROM 1.10262e+06 TO 1102.62 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 579.4259 5668.6208 4436.2194 1866.5623 -35.7905 955.7289 0.0000 29297.8362 0.0000 42768.6029 0.0000 42768.6029 42768.6029 0.0000 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 592.2779 5647.2337 4563.4298 1885.5840 -35.8545 928.7653 0.0000 29297.6322 0.0000 42879.0685 0.0000 42879.0685 42879.0685 0.0000 LINE MINIMIZER BRACKET: DX 0.00023797 0.00023797 DU -132.894 110.466 DUDX -1.10262e+06 -28099.9 936758 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 579.0854 5665.1556 4442.5116 1867.5990 -35.7969 952.7811 0.0000 29297.8150 0.0000 42769.1509 0.0000 42769.1509 42769.1509 0.0000 LINE MINIMIZER BRACKET: DX 0.00023797 2.3797e-05 DU -132.894 0.547903 DUDX -1.10262e+06 -28099.9 73935.4 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 579.2967 5667.6391 4437.7964 1866.8278 -35.7922 954.9132 0.0000 29297.8304 0.0000 42768.5114 0.0000 42768.5114 42768.5114 0.0000 LINE MINIMIZER BRACKET: DX 6.53992e-06 1.72571e-05 DU -0.0915933 0.639496 DUDX -28099.9 73.2759 73935.4 LINE MINIMIZER REDUCING GRADIENT FROM 690218 TO 690.218 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 570.2424 5603.7233 4402.5957 1861.9383 -35.8294 913.4342 0.0000 29297.4014 0.0000 42613.5059 0.0000 42613.5059 42613.5059 0.0000 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 638.3153 5581.8798 4495.5524 1870.5587 -35.8681 879.1090 0.0000 29296.9970 0.0000 42726.5442 0.0000 42726.5442 42726.5442 0.0000 LINE MINIMIZER BRACKET: DX 0.000413275 0.000413275 DU -155.005 113.038 DUDX -690218 -54722 604777 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 573.5640 5599.6759 4405.9573 1862.1825 -35.8332 909.6820 0.0000 29297.3599 0.0000 42612.5886 0.0000 42612.5886 42612.5886 0.0000 LINE MINIMIZER BRACKET: DX 4.13275e-05 0.000371947 DU -0.917304 113.956 DUDX -54722 10364.8 604777 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 572.9837 5600.2920 4405.3358 1862.1346 -35.8326 910.2744 0.0000 29297.3665 0.0000 42612.5545 0.0000 42612.5545 42612.5545 0.0000 LINE MINIMIZER BRACKET: DX 3.47497e-05 6.57773e-06 DU -0.951393 0.0340889 DUDX -54722 -9.05757 10364.8 LINE MINIMIZER REDUCING GRADIENT FROM 768256 TO 768.256 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 572.7122 5536.2693 4372.1573 1845.6065 -35.8321 867.0220 0.0000 29296.8564 0.0000 42454.7916 0.0000 42454.7916 42454.7916 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 616.7794 5507.3917 4474.6974 1844.9762 -35.8331 831.2764 0.0000 29296.3875 0.0000 42535.6756 0.0000 42535.6756 42535.6756 0.0000 LINE MINIMIZER BRACKET: DX 0.00036141 0.00036141 DU -157.763 80.884 DUDX -768256 -102859 546012 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 576.5893 5529.3976 4379.5990 1844.4652 -35.8322 860.9029 0.0000 29296.7798 0.0000 42451.9017 0.0000 42451.9017 42451.9017 0.0000 LINE MINIMIZER BRACKET: DX 5.69006e-05 0.00030451 DU -2.88996 83.774 DUDX -102859 1157.78 546012 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 576.1518 5530.0456 4378.7038 1844.5616 -35.8322 861.5065 0.0000 29296.7874 0.0000 42451.9246 0.0000 42451.9246 42451.9246 0.0000 LINE MINIMIZER BRACKET: DX 5.69006e-06 0.00030451 DU -0.0229027 83.774 DUDX -9210.55 1157.78 546012 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 576.5399 5529.4696 4379.4973 1844.4758 -35.8322 860.9702 0.0000 29296.7806 0.0000 42451.9013 0.0000 42451.9013 42451.9013 0.0000 LINE MINIMIZER BRACKET: DX 5.05452e-06 6.35544e-07 DU -0.023281 0.000378291 DUDX -9210.55 0.0697314 1157.78 LINE MINIMIZER REDUCING GRADIENT FROM 888764 TO 888.764 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 547.6835 5477.8412 4348.4928 1840.7503 -35.8085 822.8178 0.0000 29296.2673 0.0000 42298.0445 0.0000 42298.0445 42298.0445 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.25662 LDB: ============== END OF LOAD BALANCING =============== 4.25665 LDB: =============== DONE WITH MIGRATION ================ 4.25678 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0205465 s/step 0.237806 days/ns 89.6406 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 565.0034 5452.3474 4418.4669 1848.0637 -35.7853 791.2672 0.0000 29295.7814 0.0000 42335.1447 0.0000 42335.1447 42335.1447 0.0000 LINE MINIMIZER BRACKET: DX 0.000282016 0.000282016 DU -153.857 37.1002 DUDX -888764 -203216 461306 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 547.8416 5467.3079 4359.5926 1841.8360 -35.8014 812.5419 0.0000 29296.1168 0.0000 42289.4354 0.0000 42289.4354 42289.4354 0.0000 LINE MINIMIZER BRACKET: DX 8.55967e-05 0.00019642 DU -8.6091 45.7093 DUDX -203216 1629.66 461306 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 547.6309 5468.2524 4358.0714 1841.6822 -35.8021 813.5422 0.0000 29296.1318 0.0000 42289.5086 0.0000 42289.5086 42289.5086 0.0000 LINE MINIMIZER BRACKET: DX 8.55967e-06 0.00019642 DU -0.0731971 45.7093 DUDX -18736.4 1629.66 461306 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 547.8186 5467.4012 4359.4364 1841.8201 -35.8015 812.6417 0.0000 29296.1183 0.0000 42289.4349 0.0000 42289.4349 42289.4349 0.0000 LINE MINIMIZER BRACKET: DX 7.7037e-06 8.55967e-07 DU -0.0737097 0.000512571 DUDX -18736.4 -405.73 1629.66 LINE MINIMIZER REDUCING GRADIENT FROM 974988 TO 974.988 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 537.2458 5428.4830 4310.9355 1828.4047 -35.7719 783.1293 0.0000 29295.5694 0.0000 42147.9958 0.0000 42147.9958 42147.9958 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 572.6579 5410.6066 4361.2222 1823.6143 -35.7436 759.8822 0.0000 29295.0474 0.0000 42187.2869 0.0000 42187.2869 42187.2869 0.0000 LINE MINIMIZER BRACKET: DX 0.000238749 0.000238749 DU -141.439 39.2911 DUDX -974988 -211544 534933 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 542.4634 5421.3287 4315.3667 1826.2046 -35.7638 775.9420 0.0000 29295.4199 0.0000 42140.9615 0.0000 42140.9615 42140.9615 0.0000 LINE MINIMIZER BRACKET: DX 6.71416e-05 0.000171607 DU -7.03436 46.3255 DUDX -211544 1688.82 534933 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 541.7767 5421.9693 4314.5729 1826.3942 -35.7646 776.6383 0.0000 29295.4347 0.0000 42141.0214 0.0000 42141.0214 42141.0214 0.0000 LINE MINIMIZER BRACKET: DX 6.71416e-06 0.000171607 DU -0.0599295 46.3255 DUDX -19544.7 1688.82 534933 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 542.3930 5421.3920 4315.2839 1826.2233 -35.7639 776.0114 0.0000 29295.4213 0.0000 42140.9611 0.0000 42140.9611 42140.9611 0.0000 LINE MINIMIZER BRACKET: DX 6.04274e-06 6.71416e-07 DU -0.0603603 0.000430781 DUDX -19544.7 -433.533 1688.82 LINE MINIMIZER REDUCING GRADIENT FROM 688617 TO 688.617 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 520.4120 5368.0426 4313.3091 1806.6797 -35.7205 746.3752 0.0000 29294.8467 0.0000 42013.9450 0.0000 42013.9450 42013.9450 0.0000 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 537.4623 5336.1761 4403.5660 1797.1610 -35.6760 721.6934 0.0000 29294.2981 0.0000 42054.6808 0.0000 42054.6808 42054.6808 0.0000 LINE MINIMIZER BRACKET: DX 0.000311899 0.000311899 DU -127.016 40.7358 DUDX -688617 -131136 385409 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 520.9692 5358.0428 4327.8066 1803.3952 -35.7094 739.7207 0.0000 29294.7068 0.0000 42008.9318 0.0000 42008.9318 42008.9318 0.0000 LINE MINIMIZER BRACKET: DX 7.81326e-05 0.000233766 DU -5.01311 45.7489 DUDX -131136 2315.35 385409 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 520.8027 5358.9820 4326.1025 1803.6959 -35.7106 740.3721 0.0000 29294.7208 0.0000 42008.9654 0.0000 42008.9654 42008.9654 0.0000 LINE MINIMIZER BRACKET: DX 7.81326e-06 0.000233766 DU -0.0335904 45.7489 DUDX -10895.9 2315.35 385409 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 520.9383 5358.2062 4327.5043 1803.4474 -35.7096 739.8344 0.0000 29294.7093 0.0000 42008.9303 0.0000 42008.9303 42008.9303 0.0000 LINE MINIMIZER BRACKET: DX 6.44577e-06 1.36748e-06 DU -0.035106 0.00151555 DUDX -10895.9 5.20842 2315.35 LINE MINIMIZER REDUCING GRADIENT FROM 760648 TO 760.648 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 507.2610 5314.6647 4281.1218 1789.9893 -35.6912 712.4060 0.0000 29294.0543 0.0000 41863.8060 0.0000 41863.8060 41863.8060 0.0000 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 527.8069 5288.8563 4281.5599 1781.8632 -35.6711 689.1188 0.0000 29293.4178 0.0000 41826.9518 0.0000 41826.9518 41826.9518 0.0000 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 582.1128 5280.6683 4328.6786 1779.0370 -35.6494 670.1432 0.0000 29292.7996 0.0000 41897.7901 0.0000 41897.7901 41897.7901 0.0000 LINE MINIMIZER BRACKET: DX 0.000262284 0.000262284 DU -36.8542 70.8383 DUDX -346454 65063.4 474916 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 522.3008 5291.7645 4278.3739 1782.7958 -35.6744 692.5220 0.0000 29293.5172 0.0000 41825.5998 0.0000 41825.5998 41825.5998 0.0000 LINE MINIMIZER BRACKET: DX 0.000220778 4.15055e-05 DU -38.2063 1.35205 DUDX -346454 77.2073 65063.4 LINE MINIMIZER REDUCING GRADIENT FROM 806798 TO 806.798 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 513.5773 5255.9116 4235.8547 1769.3798 -35.6440 667.3072 0.0000 29292.7168 0.0000 41699.1034 0.0000 41699.1034 41699.1034 0.0000 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 523.8156 5235.7173 4275.3622 1762.8254 -35.6123 645.4839 0.0000 29291.9374 0.0000 41699.5296 0.0000 41699.5296 41699.5296 0.0000 LINE MINIMIZER BRACKET: DX 0.0002338 0.0002338 DU -126.496 0.426217 DUDX -806798 -271909 276837 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 516.2669 5243.9313 4245.0798 1765.2584 -35.6285 656.0418 0.0000 29292.3270 0.0000 41683.2769 0.0000 41683.2769 41683.2769 0.0000 LINE MINIMIZER BRACKET: DX 0.000116121 0.000117678 DU -15.8265 16.2527 DUDX -271909 -298.996 276837 LINE MINIMIZER REDUCING GRADIENT FROM 975197 TO 975.197 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 493.3913 5201.5251 4207.8401 1754.9181 -35.5769 627.5403 0.0000 29291.3809 0.0000 41541.0190 0.0000 41541.0190 41541.0190 0.0000 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 490.0886 5173.4928 4204.1201 1749.1313 -35.5227 602.3520 0.0000 29290.4529 0.0000 41474.1149 0.0000 41474.1149 41474.1149 0.0000 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 506.8635 5160.1171 4233.9037 1748.0706 -35.4660 580.5692 0.0000 29289.5421 0.0000 41483.6002 0.0000 41483.6002 41483.6002 0.0000 LINE MINIMIZER BRACKET: DX 0.000185313 0.000185313 DU -66.9041 9.48532 DUDX -565125 -156075 259869 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 493.9957 5166.7238 4211.4121 1748.1661 -35.5016 593.7440 0.0000 29290.1079 0.0000 41468.6481 0.0000 41468.6481 41468.6481 0.0000 LINE MINIMIZER BRACKET: DX 6.97737e-05 0.000115539 DU -5.46684 14.9522 DUDX -156075 -449.321 259869 LINE MINIMIZER REDUCING GRADIENT FROM 878748 TO 878.748 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 476.2712 5134.7502 4180.2062 1737.2976 -35.4584 568.9223 0.0000 29288.9231 0.0000 41350.9123 0.0000 41350.9123 41350.9123 0.0000 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 480.0248 5117.0628 4226.2084 1733.3976 -35.4138 547.5455 0.0000 29287.7600 0.0000 41356.5853 0.0000 41356.5853 41356.5853 0.0000 LINE MINIMIZER BRACKET: DX 0.000202777 0.000202777 DU -117.736 5.67293 DUDX -878748 -278432 335019 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 475.2185 5124.9405 4191.5239 1734.6482 -35.4383 558.7825 0.0000 29288.3920 0.0000 41338.0673 0.0000 41338.0673 41338.0673 0.0000 LINE MINIMIZER BRACKET: DX 9.21311e-05 0.000110645 DU -12.8451 18.518 DUDX -278432 -185.845 335019 LINE MINIMIZER REDUCING GRADIENT FROM 725410 TO 725.41 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 457.0056 5078.2228 4167.2799 1734.0584 -35.4000 530.8554 0.0000 29286.9313 0.0000 41218.9535 0.0000 41218.9535 41218.9535 0.0000 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 473.2277 5049.3633 4202.4220 1740.5269 -35.3605 506.4777 0.0000 29285.5002 0.0000 41222.1574 0.0000 41222.1574 41222.1574 0.0000 LINE MINIMIZER BRACKET: DX 0.000247221 0.000247221 DU -119.114 3.20394 DUDX -725410 -236548 264944 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 460.3896 5062.2798 4176.4490 1736.1823 -35.3814 518.8541 0.0000 29286.2491 0.0000 41205.0226 0.0000 41205.0226 41205.0226 0.0000 LINE MINIMIZER BRACKET: DX 0.00011719 0.000130031 DU -13.9309 17.1349 DUDX -236548 -659.429 264944 LINE MINIMIZER REDUCING GRADIENT FROM 715312 TO 715.312 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 461.4706 5001.2360 4147.9510 1748.0074 -35.3421 486.0495 0.0000 29284.4568 0.0000 41093.8293 0.0000 41093.8293 41093.8293 0.0000 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 495.2622 4959.2621 4199.1797 1767.3711 -35.3003 457.4436 0.0000 29282.7038 0.0000 41125.9223 0.0000 41125.9223 41125.9223 0.0000 LINE MINIMIZER BRACKET: DX 0.00025753 0.00025753 DU -111.193 32.093 DUDX -715312 -150551 395928 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 467.4609 4987.8475 4154.2217 1752.5902 -35.3309 477.8147 0.0000 29283.9733 0.0000 41088.5773 0.0000 41088.5773 41088.5773 0.0000 LINE MINIMIZER BRACKET: DX 7.045e-05 0.00018708 DU -5.25201 37.345 DUDX -150551 1202.6 395928 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 466.7519 4989.1220 4153.3275 1752.1070 -35.3320 478.6241 0.0000 29284.0216 0.0000 41088.6221 0.0000 41088.6221 41088.6221 0.0000 LINE MINIMIZER BRACKET: DX 7.045e-06 0.00018708 DU -0.0447468 37.345 DUDX -13904 1202.6 395928 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 467.3889 4987.9743 4154.1296 1752.5416 -35.3310 477.8955 0.0000 29283.9782 0.0000 41088.5770 0.0000 41088.5770 41088.5770 0.0000 LINE MINIMIZER BRACKET: DX 6.3405e-06 7.045e-07 DU -0.0450502 0.000303414 DUDX -13904 -307.309 1202.6 LINE MINIMIZER REDUCING GRADIENT FROM 574712 TO 574.712 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 451.9084 4917.1627 4149.6044 1760.2536 -35.2753 439.6016 0.0000 29281.6924 0.0000 40964.9479 0.0000 40964.9479 40964.9479 0.0000 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 472.0004 4866.9108 4219.1221 1775.6863 -35.2169 406.3365 0.0000 29279.4504 0.0000 40984.2896 0.0000 40984.2896 40984.2896 0.0000 LINE MINIMIZER BRACKET: DX 0.000342503 0.000342503 DU -123.629 19.3417 DUDX -574712 -149632 259825 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 455.0900 4896.5271 4166.5439 1764.9870 -35.2544 426.9581 0.0000 29280.8734 0.0000 40955.7251 0.0000 40955.7251 40955.7251 0.0000 LINE MINIMIZER BRACKET: DX 0.000124329 0.000218174 DU -9.22277 28.5644 DUDX -149632 913.504 259825 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 454.5612 4898.4683 4164.4172 1764.4685 -35.2565 428.1930 0.0000 29280.9551 0.0000 40955.8068 0.0000 40955.8068 40955.8068 0.0000 LINE MINIMIZER BRACKET: DX 1.24329e-05 0.000218174 DU -0.0816494 28.5644 DUDX -14044.1 913.504 259825 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 455.0350 4896.7200 4166.3270 1764.9347 -35.2546 427.0813 0.0000 29280.8817 0.0000 40955.7250 0.0000 40955.7250 40955.7250 0.0000 LINE MINIMIZER BRACKET: DX 1.11896e-05 1.24329e-06 DU -0.0817731 0.000123704 DUDX -14044.1 -581.287 913.504 LINE MINIMIZER REDUCING GRADIENT FROM 927768 TO 927.768 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 447.6907 4825.9954 4130.1055 1783.3810 -35.2014 386.9631 0.0000 29278.3924 0.0000 40817.3267 0.0000 40817.3267 40817.3267 0.0000 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 478.2336 4778.2032 4178.0953 1808.9520 -35.1452 352.0096 0.0000 29275.9524 0.0000 40836.3010 0.0000 40836.3010 40836.3010 0.0000 LINE MINIMIZER BRACKET: DX 0.000236006 0.000236006 DU -138.398 18.9743 DUDX -927768 -247988 403284 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 454.7282 4805.2455 4138.7639 1792.2066 -35.1805 373.1623 0.0000 29277.4653 0.0000 40806.3912 0.0000 40806.3912 40806.3912 0.0000 LINE MINIMIZER BRACKET: DX 8.91128e-05 0.000146893 DU -10.9355 29.9098 DUDX -247988 1798.87 403284 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 453.7804 4807.1731 4137.3691 1791.2785 -35.1826 374.5094 0.0000 29277.5577 0.0000 40806.4855 0.0000 40806.4855 40806.4855 0.0000 LINE MINIMIZER BRACKET: DX 8.91128e-06 0.000146893 DU -0.0943601 29.9098 DUDX -22972.7 1798.87 403284 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 454.6310 4805.4368 4138.6192 1792.1133 -35.1807 373.2967 0.0000 29277.4745 0.0000 40806.3906 0.0000 40806.3906 40806.3906 0.0000 LINE MINIMIZER BRACKET: DX 8.02015e-06 8.91128e-07 DU -0.0948817 0.000521605 DUDX -22972.7 -676.181 1798.87 LINE MINIMIZER REDUCING GRADIENT FROM 705648 TO 705.648 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 430.0648 4734.6612 4128.0768 1815.2348 -35.1277 333.7848 0.0000 29274.8670 0.0000 40681.5616 0.0000 40681.5616 40681.5616 0.0000 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 440.5290 4685.1418 4212.1824 1846.2872 -35.0726 299.1208 0.0000 29272.3037 0.0000 40720.4923 0.0000 40720.4923 40720.4923 0.0000 LINE MINIMIZER BRACKET: DX 0.000293708 0.000293708 DU -124.829 38.9307 DUDX -705648 -143738 404818 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 429.3796 4719.7483 4141.0604 1822.5568 -35.1135 324.3001 0.0000 29274.1959 0.0000 40676.1275 0.0000 40676.1275 40676.1275 0.0000 LINE MINIMIZER BRACKET: DX 7.64004e-05 0.000217307 DU -5.43405 44.3648 DUDX -143738 1248.49 404818 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 429.3411 4721.1751 4139.4747 1821.8005 -35.1150 325.2338 0.0000 29274.2629 0.0000 40676.1731 0.0000 40676.1731 40676.1731 0.0000 LINE MINIMIZER BRACKET: DX 7.64004e-06 0.000217307 DU -0.0455776 44.3648 DUDX -13183.8 1248.49 404818 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 429.3747 4719.8903 4140.8990 1822.4809 -35.1137 324.3933 0.0000 29274.2026 0.0000 40676.1271 0.0000 40676.1271 40676.1271 0.0000 LINE MINIMIZER BRACKET: DX 6.87604e-06 7.64004e-07 DU -0.045953 0.000375346 DUDX -13183.8 -194.028 1248.49 LINE MINIMIZER REDUCING GRADIENT FROM 767265 TO 767.265 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 414.8001 4654.2125 4117.4295 1843.4080 -35.0381 284.2912 0.0000 29271.4225 0.0000 40550.5257 0.0000 40550.5257 40550.5257 0.0000 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 438.1262 4611.6871 4163.2569 1870.9007 -34.9610 248.5077 0.0000 29268.6846 0.0000 40566.2022 0.0000 40566.2022 40566.2022 0.0000 LINE MINIMIZER BRACKET: DX 0.000256721 0.000256721 DU -125.601 15.6764 DUDX -767265 -212315 332561 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 419.4129 4634.9433 4127.0956 1853.3111 -35.0083 269.8802 0.0000 29270.3544 0.0000 40539.9892 0.0000 40539.9892 40539.9892 0.0000 LINE MINIMIZER BRACKET: DX 9.9689e-05 0.000157032 DU -10.5366 26.213 DUDX -212315 632.378 332561 LINE MINIMIZER REDUCING GRADIENT FROM 609097 TO 609.097 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 411.4376 4563.1675 4109.9029 1877.9007 -34.9688 227.6088 0.0000 29267.3996 0.0000 40422.4484 0.0000 40422.4484 40422.4484 0.0000 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 430.6480 4512.0404 4171.9770 1910.2455 -34.9273 189.5720 0.0000 29264.4858 0.0000 40444.0412 0.0000 40444.0412 40444.0412 0.0000 LINE MINIMIZER BRACKET: DX 0.00030903 0.00030903 DU -117.541 21.5928 DUDX -609097 -153012 289938 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 414.9469 4543.2929 4122.4986 1888.1475 -34.9548 214.0719 0.0000 29266.3949 0.0000 40414.3979 0.0000 40414.3979 40414.3979 0.0000 LINE MINIMIZER BRACKET: DX 0.000106076 0.000202955 DU -8.05055 29.6433 DUDX -153012 922.373 289938 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 414.4515 4545.1709 4120.8227 1887.0821 -34.9562 215.4031 0.0000 29266.4951 0.0000 40414.4692 0.0000 40414.4692 40414.4692 0.0000 LINE MINIMIZER BRACKET: DX 1.06076e-05 0.000202955 DU -0.0713434 29.6433 DUDX -14387.5 922.373 289938 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 414.8959 4543.4796 4122.3269 1888.0405 -34.9549 214.2048 0.0000 29266.4049 0.0000 40414.3977 0.0000 40414.3977 40414.3977 0.0000 LINE MINIMIZER BRACKET: DX 9.54682e-06 1.06076e-06 DU -0.0714948 0.000151313 DUDX -14387.5 -607.738 922.373 LINE MINIMIZER REDUCING GRADIENT FROM 687808 TO 687.808 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 413.9751 4468.7423 4105.2850 1910.4504 -34.8940 169.3739 0.0000 29263.2996 0.0000 40296.2324 0.0000 40296.2324 40296.2324 0.0000 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 443.4646 4416.9436 4154.8497 1938.9373 -34.8316 129.2304 0.0000 29260.2431 0.0000 40308.8371 0.0000 40308.8371 40308.8371 0.0000 LINE MINIMIZER BRACKET: DX 0.000268402 0.000268402 DU -118.165 12.6047 DUDX -687808 -194760 287346 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 422.1853 4445.1170 4117.3894 1921.2223 -34.8690 152.6327 0.0000 29262.0624 0.0000 40285.7400 0.0000 40285.7400 40285.7400 0.0000 LINE MINIMIZER BRACKET: DX 0.000108128 0.000160274 DU -10.4925 23.0971 DUDX -194760 443.307 287346 LINE MINIMIZER REDUCING GRADIENT FROM 566491 TO 566.491 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 417.2030 4384.1706 4107.8839 1946.8712 -34.7876 106.1612 0.0000 29258.8651 0.0000 40186.3673 0.0000 40186.3673 40186.3673 0.0000 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 439.9444 4345.3142 4198.5486 1982.2505 -34.7048 65.0066 0.0000 29255.7218 0.0000 40252.0812 0.0000 40252.0812 40252.0812 0.0000 LINE MINIMIZER BRACKET: DX 0.000323689 0.000323689 DU -99.3726 65.7139 DUDX -566491 -48849.7 450731 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 418.2026 4379.2882 4112.5747 1949.9710 -34.7794 101.8068 0.0000 29258.5482 0.0000 40185.6121 0.0000 40185.6121 40185.6121 0.0000 LINE MINIMIZER BRACKET: DX 3.23689e-05 0.00029132 DU -0.755257 66.4692 DUDX -48849.7 2158.57 450731 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 418.0902 4379.7665 4112.0606 1949.6566 -34.7802 102.2398 0.0000 29258.5800 0.0000 40185.6134 0.0000 40185.6134 40185.6134 0.0000 LINE MINIMIZER BRACKET: DX 3.23689e-06 0.00029132 DU -0.00133651 66.4692 DUDX -2933.38 2158.57 450731 LINE MINIMIZER REDUCING GRADIENT FROM 615627 TO 615.627 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 409.9455 4327.8989 4094.5960 1968.6317 -34.7219 55.5674 0.0000 29255.3009 0.0000 40077.2185 0.0000 40077.2185 40077.2185 0.0000 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 436.9467 4300.4333 4155.7589 1995.5331 -34.6616 14.4654 0.0000 29252.0826 0.0000 40120.5583 0.0000 40120.5583 40120.5583 0.0000 LINE MINIMIZER BRACKET: DX 0.00029834 0.00029834 DU -108.395 43.3398 DUDX -615627 -108799 397003 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 412.7394 4319.9718 4101.1354 1973.7243 -34.7091 46.2957 0.0000 29254.6066 0.0000 40073.7640 0.0000 40073.7640 40073.7640 0.0000 LINE MINIMIZER BRACKET: DX 6.38786e-05 0.000234462 DU -3.45445 46.7942 DUDX -108799 581.996 397003 LINE MINIMIZER REDUCING GRADIENT FROM 596232 TO 596.232 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 407.9180 4275.9348 4091.5436 1986.8452 -34.6385 0.1732 0.0000 29251.3402 0.0000 39979.1166 0.0000 39979.1166 39979.1166 0.0000 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 432.9505 4253.7972 4179.1953 2009.0566 -34.5652 -40.0352 0.0000 29248.1294 0.0000 40048.5285 0.0000 40048.5285 40048.5285 0.0000 LINE MINIMIZER BRACKET: DX 0.000298351 0.000298351 DU -94.6474 69.4119 DUDX -596232 -41520.6 505724 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 409.0793 4272.7390 4095.9523 1988.6578 -34.6313 -4.1146 0.0000 29251.0167 0.0000 39978.6991 0.0000 39978.6991 39978.6991 0.0000 LINE MINIMIZER BRACKET: DX 2.98351e-05 0.000268516 DU -0.417534 69.8294 DUDX -41520.6 13516.4 505724 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 408.7664 4273.5038 4094.7790 1988.2041 -34.6331 -3.0668 0.0000 29251.0961 0.0000 39978.6495 0.0000 39978.6495 39978.6495 0.0000 LINE MINIMIZER BRACKET: DX 2.2506e-05 7.32909e-06 DU -0.467046 0.049512 DUDX -41520.6 3.03914 13516.4 LINE MINIMIZER REDUCING GRADIENT FROM 438897 TO 438.897 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 398.5900 4237.7683 4081.5264 2009.3849 -34.5760 -48.7172 0.0000 29247.7894 0.0000 39891.7659 0.0000 39891.7659 39891.7659 0.0000 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 430.6978 4224.1927 4163.6958 2038.5251 -34.5165 -89.0414 0.0000 29244.5351 0.0000 39978.0886 0.0000 39978.0886 39978.0886 0.0000 LINE MINIMIZER BRACKET: DX 0.000394789 0.000394789 DU -86.8837 86.3228 DUDX -438897 -628.103 436536 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 399.8966 4235.4149 4085.4539 2011.9422 -34.5701 -52.9895 0.0000 29247.4616 0.0000 39892.6096 0.0000 39892.6096 39892.6096 0.0000 LINE MINIMIZER BRACKET: DX 0.000394789 3.94789e-05 DU -86.8837 0.843709 DUDX -438897 -628.103 43373.6 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 398.7017 4237.5230 4081.8759 2009.6370 -34.5754 -49.1468 0.0000 29247.7565 0.0000 39891.7720 0.0000 39891.7720 39891.7720 0.0000 LINE MINIMIZER BRACKET: DX 0.000394789 3.94789e-06 DU -86.8837 0.00618647 DUDX -438897 -628.103 3771.44 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 398.6057 4237.7331 4081.5758 2009.4209 -34.5759 -48.7787 0.0000 29247.7847 0.0000 39891.7657 0.0000 39891.7657 39891.7657 0.0000 LINE MINIMIZER BRACKET: DX 5.64813e-07 3.38308e-06 DU -0.000172484 0.00635895 DUDX -628.103 1.31582 3771.44 LINE MINIMIZER REDUCING GRADIENT FROM 497700 TO 497.7 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 401.6943 4198.0428 4076.1128 2017.5699 -34.5536 -94.7980 0.0000 29244.3108 0.0000 39808.3790 0.0000 39808.3790 39808.3790 0.0000 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 446.5324 4181.1655 4168.9272 2034.4778 -34.5304 -135.3954 0.0000 29240.8898 0.0000 39902.0669 0.0000 39902.0669 39902.0669 0.0000 LINE MINIMIZER BRACKET: DX 0.000342275 0.000342275 DU -83.3867 93.6879 DUDX -497700 13832.1 533776 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 399.5106 4200.9817 4072.2761 2016.3661 -34.5559 -90.4414 0.0000 29244.6558 0.0000 39808.7930 0.0000 39808.7930 39808.7930 0.0000 LINE MINIMIZER BRACKET: DX 3.42275e-05 0.000342275 DU -0.413974 93.6879 DUDX -38014.3 13832.1 533776 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 401.0710 4198.8045 4074.9928 2017.2402 -34.5542 -93.6412 0.0000 29244.4027 0.0000 39808.3159 0.0000 39808.3159 39808.3159 0.0000 LINE MINIMIZER BRACKET: DX 2.50973e-05 9.13027e-06 DU -0.477143 0.0631693 DUDX -38014.3 -4.42351 13832.1 LINE MINIMIZER REDUCING GRADIENT FROM 452047 TO 452.047 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 399.3460 4153.8140 4096.7025 2018.3531 -34.5196 -139.6224 0.0000 29240.7844 0.0000 39734.8581 0.0000 39734.8581 39734.8581 0.0000 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 433.2787 4131.5122 4230.0570 2029.4779 -34.4849 -179.8375 0.0000 29237.2160 0.0000 39847.2194 0.0000 39847.2194 39847.2194 0.0000 LINE MINIMIZER BRACKET: DX 0.000373041 0.000373041 DU -73.4577 112.361 DUDX -452047 55987.6 542592 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 397.7682 4157.6796 4088.6587 2017.7402 -34.5235 -134.8181 0.0000 29241.1825 0.0000 39733.6876 0.0000 39733.6876 39733.6876 0.0000 LINE MINIMIZER BRACKET: DX 0.000331749 4.12918e-05 DU -74.6282 1.17048 DUDX -452047 655.406 55987.6 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 396.8174 4160.9866 4083.1966 2017.3365 -34.5265 -130.9070 0.0000 29241.5028 0.0000 39734.4064 0.0000 39734.4064 39734.4064 0.0000 LINE MINIMIZER BRACKET: DX 3.31749e-05 4.12918e-05 DU -0.718779 1.17048 DUDX -44020 655.406 55987.6 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 397.6604 4158.0023 4088.0722 2017.6963 -34.5238 -134.4290 0.0000 29241.2145 0.0000 39733.6928 0.0000 39733.6928 39733.6928 0.0000 LINE MINIMIZER BRACKET: DX 3.31749e-06 4.12918e-05 DU -0.00516969 1.17048 DUDX -3803.36 655.406 55987.6 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 397.7520 4157.7273 4088.5713 2017.7336 -34.5235 -134.7605 0.0000 29241.1873 0.0000 39733.6875 0.0000 39733.6875 39733.6875 0.0000 LINE MINIMIZER BRACKET: DX 2.8264e-06 4.91098e-07 DU -0.00532035 0.000150656 DUDX -3803.36 -4.51323 655.406 LINE MINIMIZER REDUCING GRADIENT FROM 468611 TO 468.611 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 397.4997 4126.2469 4066.6873 2024.1709 -34.4949 -177.3974 0.0000 29237.4434 0.0000 39640.1560 0.0000 39640.1560 39640.1560 0.0000 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 441.3625 4119.9817 4113.4494 2038.3807 -34.4653 -214.0524 0.0000 29233.7591 0.0000 39698.4156 0.0000 39698.4156 39698.4156 0.0000 LINE MINIMIZER BRACKET: DX 0.000358952 0.000358952 DU -93.5315 58.2596 DUDX -468611 -50869.5 377131 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 400.4086 4124.1679 4068.6106 2025.4441 -34.4914 -182.0817 0.0000 29237.0007 0.0000 39639.0589 0.0000 39639.0589 39639.0589 0.0000 LINE MINIMIZER BRACKET: DX 4.28281e-05 0.000316124 DU -1.09708 59.3567 DUDX -50869.5 -336.915 377131 LINE MINIMIZER REDUCING GRADIENT FROM 403978 TO 403.978 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 394.2958 4091.5540 4070.4760 2036.3482 -34.4619 -223.1320 0.0000 29233.0534 0.0000 39568.1337 0.0000 39568.1337 39568.1337 0.0000 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 420.5994 4083.5168 4197.0232 2057.9101 -34.4313 -258.1038 0.0000 29229.1730 0.0000 39695.6874 0.0000 39695.6874 39695.6874 0.0000 LINE MINIMIZER BRACKET: DX 0.000420075 0.000420075 DU -70.9252 127.554 DUDX -403978 67298.9 538839 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 393.1951 4094.7029 4062.5925 2034.1469 -34.4661 -217.6591 0.0000 29233.6118 0.0000 39566.1240 0.0000 39566.1240 39566.1240 0.0000 LINE MINIMIZER BRACKET: DX 0.000360215 5.98602e-05 DU -72.9349 2.00974 DUDX -403978 -145.677 67298.9 LINE MINIMIZER REDUCING GRADIENT FROM 465843 TO 465.843 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 389.1771 4058.2541 4060.1999 2034.7131 -34.4300 -257.4545 0.0000 29229.3951 0.0000 39479.8548 0.0000 39479.8548 39479.8548 0.0000 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 431.4176 4051.1279 4137.8448 2044.5426 -34.3945 -291.1830 0.0000 29225.2478 0.0000 39564.6034 0.0000 39564.6034 39564.6034 0.0000 LINE MINIMIZER BRACKET: DX 0.000369062 0.000369062 DU -86.2692 84.7486 DUDX -465843 -2090.07 461795 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 391.3289 4056.2201 4064.3535 2035.2758 -34.4264 -261.0972 0.0000 29228.9772 0.0000 39480.6318 0.0000 39480.6318 39480.6318 0.0000 LINE MINIMIZER BRACKET: DX 0.000369062 3.69062e-05 DU -86.2692 0.777083 DUDX -465843 -2090.07 44204.5 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 389.3715 4058.0375 4060.5792 2034.7652 -34.4296 -257.8214 0.0000 29229.3533 0.0000 39479.8556 0.0000 39479.8556 39479.8556 0.0000 LINE MINIMIZER BRACKET: DX 0.000369062 3.69062e-06 DU -86.2692 0.000848382 DUDX -465843 -2090.07 2539.08 LINE MINIMIZER REDUCING GRADIENT FROM 415638 TO 415.638 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 391.2542 4031.6126 4072.2116 2040.7248 -34.4299 -295.2853 0.0000 29224.8009 0.0000 39430.8889 0.0000 39430.8889 39430.8889 0.0000 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 426.2281 4035.5836 4248.3077 2059.5639 -34.4269 -326.3784 0.0000 29220.3232 0.0000 39629.2011 0.0000 39629.2011 39629.2011 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.30397 LDB: ============== END OF LOAD BALANCING =============== 6.304 LDB: =============== DONE WITH MIGRATION ================ 6.30413 LINE MINIMIZER BRACKET: DX 0.000417763 0.000417763 DU -48.9667 198.312 DUDX -415638 181614 762608 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0204696 s/step 0.236917 days/ns 89.7695 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 387.1458 4036.4253 4051.0669 2037.5308 -34.4302 -284.5797 0.0000 29226.1764 0.0000 39419.3353 0.0000 39419.3353 39419.3353 0.0000 LINE MINIMIZER BRACKET: DX 0.000290813 0.00012695 DU -60.5203 11.5536 DUDX -415638 221.217 181614 LINE MINIMIZER REDUCING GRADIENT FROM 400320 TO 400.32 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 385.7736 4008.6321 4043.7277 2042.1430 -34.4542 -322.6134 0.0000 29221.4421 0.0000 39344.6509 0.0000 39344.6509 39344.6509 0.0000 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 435.1166 4017.5831 4129.0343 2055.5965 -34.4728 -354.0752 0.0000 29216.7775 0.0000 39465.5600 0.0000 39465.5600 39465.5600 0.0000 LINE MINIMIZER BRACKET: DX 0.000431211 0.000431211 DU -74.6844 120.909 DUDX -400320 53841.4 506626 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 383.2636 4009.9907 4039.7850 2041.1356 -34.4516 -318.4497 0.0000 29221.9998 0.0000 39343.2734 0.0000 39343.2734 39343.2734 0.0000 LINE MINIMIZER BRACKET: DX 0.000380081 5.11301e-05 DU -76.0619 1.37748 DUDX -400320 34.37 53841.4 LINE MINIMIZER REDUCING GRADIENT FROM 316086 TO 316.086 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 386.9167 3987.7791 4072.1601 2034.8348 -34.4760 -353.8115 0.0000 29216.9863 0.0000 39310.3893 0.0000 39310.3893 39310.3893 0.0000 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 437.7431 3996.1991 4277.5824 2045.3976 -34.4951 -382.8006 0.0000 29212.0541 0.0000 39551.6806 0.0000 39551.6806 39551.6806 0.0000 LINE MINIMIZER BRACKET: DX 0.000538588 0.000538588 DU -32.8841 241.291 DUDX -316086 194413 700486 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 380.0251 3992.5815 4039.2731 2035.2670 -34.4673 -341.1125 0.0000 29218.8844 0.0000 39290.4512 0.0000 39290.4512 39290.4512 0.0000 LINE MINIMIZER BRACKET: DX 0.000333654 0.000204934 DU -52.8222 19.9381 DUDX -316086 25.0729 194413 LINE MINIMIZER REDUCING GRADIENT FROM 336809 TO 336.809 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 382.8175 3961.1974 4045.4015 2041.9162 -34.4622 -377.8828 0.0000 29213.7701 0.0000 39232.7577 0.0000 39232.7577 39232.7577 0.0000 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 436.1426 3957.5960 4165.3605 2059.2845 -34.4536 -408.8848 0.0000 29208.7319 0.0000 39383.7772 0.0000 39383.7772 39383.7772 0.0000 LINE MINIMIZER BRACKET: DX 0.000485009 0.000485009 DU -57.6936 151.02 DUDX -336809 98183.7 522329 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 377.8073 3965.8568 4033.8303 2039.4698 -34.4637 -370.0754 0.0000 29214.9198 0.0000 39227.3448 0.0000 39227.3448 39227.3448 0.0000 LINE MINIMIZER BRACKET: DX 0.000375355 0.000109654 DU -63.1064 5.41284 DUDX -336809 433.526 98183.7 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 376.6826 3967.7783 4031.2247 2038.7586 -34.4642 -367.3352 0.0000 29215.3141 0.0000 39227.9590 0.0000 39227.9590 39227.9590 0.0000 LINE MINIMIZER BRACKET: DX 3.75355e-05 0.000109654 DU -0.614131 5.41284 DUDX -33171.5 433.526 98183.7 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 377.6813 3966.0414 4033.5385 2039.3957 -34.4637 -369.8029 0.0000 29214.9592 0.0000 39227.3495 0.0000 39227.3495 39227.3495 0.0000 LINE MINIMIZER BRACKET: DX 3.75355e-06 0.000109654 DU -0.00464543 5.41284 DUDX -2923.83 433.526 98183.7 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 377.7907 3965.8807 4033.7921 2039.4601 -34.4637 -370.0401 0.0000 29214.9248 0.0000 39227.3446 0.0000 39227.3446 39227.3446 0.0000 LINE MINIMIZER BRACKET: DX 3.26668e-06 4.86873e-07 DU -0.00482942 0.000183995 DUDX -2923.83 -1.91472 433.526 LINE MINIMIZER REDUCING GRADIENT FROM 343283 TO 343.283 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 384.8902 3934.7730 4027.5721 2043.3090 -34.4591 -403.3725 0.0000 29210.0927 0.0000 39162.8054 0.0000 39162.8054 39162.8054 0.0000 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 430.2065 3930.0391 4117.1776 2055.8804 -34.4517 -431.1554 0.0000 29205.3288 0.0000 39273.0254 0.0000 39273.0254 39273.0254 0.0000 LINE MINIMIZER BRACKET: DX 0.000444813 0.000444813 DU -64.5393 110.22 DUDX -343283 52424.6 441765 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 381.7850 3937.3824 4022.7880 2042.2924 -34.4599 -399.2658 0.0000 29210.7301 0.0000 39161.2521 0.0000 39161.2521 39161.2521 0.0000 LINE MINIMIZER BRACKET: DX 0.000385782 5.90306e-05 DU -66.0925 1.55325 DUDX -343283 183.646 52424.6 LINE MINIMIZER REDUCING GRADIENT FROM 325193 TO 325.193 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 382.8733 3915.8184 4032.2951 2042.1670 -34.4822 -428.6603 0.0000 29205.9897 0.0000 39116.0011 0.0000 39116.0011 39116.0011 0.0000 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 413.0131 3918.0422 4165.0336 2052.5512 -34.5011 -453.0409 0.0000 29201.3102 0.0000 39262.4083 0.0000 39262.4083 39262.4083 0.0000 LINE MINIMIZER BRACKET: DX 0.000437704 0.000437704 DU -45.251 146.407 DUDX -325193 117665 548616 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 379.7773 3919.2342 4017.4957 2041.1632 -34.4766 -421.3265 0.0000 29207.2456 0.0000 39109.1128 0.0000 39109.1128 39109.1128 0.0000 LINE MINIMIZER BRACKET: DX 0.000321208 0.000116496 DU -52.1393 6.88831 DUDX -325193 444.244 117665 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 379.2829 3920.4724 4014.9709 2041.0181 -34.4750 -419.2421 0.0000 29207.5926 0.0000 39109.6199 0.0000 39109.6199 39109.6199 0.0000 LINE MINIMIZER BRACKET: DX 3.21208e-05 0.000116496 DU -0.507063 6.88831 DUDX -32023.3 444.244 117665 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 379.7208 3919.3523 4017.2128 2041.1462 -34.4764 -421.1193 0.0000 29207.2802 0.0000 39109.1166 0.0000 39109.1166 39109.1166 0.0000 LINE MINIMIZER BRACKET: DX 3.21208e-06 0.000116496 DU -0.00377309 6.88831 DUDX -2799.95 444.244 117665 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 379.7694 3919.2504 4017.4565 2041.1609 -34.4766 -421.2981 0.0000 29207.2504 0.0000 39109.1127 0.0000 39109.1127 39109.1127 0.0000 LINE MINIMIZER BRACKET: DX 2.77137e-06 4.40715e-07 DU -0.00383195 5.88541e-05 DUDX -2799.95 -0.841793 444.244 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 338188 TO 338.188 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 375.0650 3905.2641 4348.1798 2076.7173 -34.4645 -430.2194 0.0000 29206.7173 0.0000 39447.2597 0.0000 39447.2597 39447.2597 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000802162 DU 0 338.147 DUDX -338188 -338188 1.1322e+06 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 369.5843 3912.0960 4006.7506 2042.9514 -34.4740 -423.7904 0.0000 29207.1273 0.0000 39080.2451 0.0000 39080.2451 39080.2451 0.0000 LINE MINIMIZER BRACKET: DX 0.000178538 0.000623625 DU -28.8676 367.015 DUDX -338188 13549.9 1.1322e+06 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 370.3671 3912.7097 4005.5148 2042.6106 -34.4743 -423.5543 0.0000 29207.1396 0.0000 39080.3132 0.0000 39080.3132 39080.3132 0.0000 LINE MINIMIZER BRACKET: DX 1.78538e-05 0.000623625 DU -0.0681053 367.015 DUDX -21194.4 13549.9 1.1322e+06 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 369.8835 3912.3327 4006.2082 2042.8142 -34.4741 -423.6986 0.0000 29207.1321 0.0000 39080.1979 0.0000 39080.1979 39080.1979 0.0000 LINE MINIMIZER BRACKET: DX 1.08879e-05 6.96583e-06 DU -0.115328 0.0472225 DUDX -21194.4 9.38729 13549.9 LINE MINIMIZER REDUCING GRADIENT FROM 135851 TO 135.851 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 382.4050 3895.8793 4045.8269 2034.8999 -34.5113 -431.3096 0.0000 29206.2424 0.0000 39099.4326 0.0000 39099.4326 39099.4326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106021 DU 0 19.2348 DUDX -135851 -135851 174098 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 358.6767 3900.1909 4006.6746 2037.8335 -34.4908 -427.4484 0.0000 29206.7370 0.0000 39048.1735 0.0000 39048.1735 39048.1735 0.0000 LINE MINIMIZER BRACKET: DX 0.000467654 0.00059256 DU -32.0244 51.2592 DUDX -135851 -612.553 174098 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 359.1470 3899.2036 4008.6171 2037.3674 -34.4929 -427.8790 0.0000 29206.6873 0.0000 39048.6506 0.0000 39048.6506 39048.6506 0.0000 LINE MINIMIZER BRACKET: DX 0.000467654 5.9256e-05 DU -32.0244 0.477103 DUDX -135851 -612.553 16721.6 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 358.7046 3900.0866 4006.8494 2037.7852 -34.4910 -427.4920 0.0000 29206.7320 0.0000 39048.1749 0.0000 39048.1749 39048.1749 0.0000 LINE MINIMIZER BRACKET: DX 0.000467654 5.9256e-06 DU -32.0244 0.00140078 DUDX -135851 -612.553 1119.29 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 358.6863 3900.1531 4006.7372 2037.8160 -34.4909 -427.4642 0.0000 29206.7352 0.0000 39048.1727 0.0000 39048.1727 39048.1727 0.0000 LINE MINIMIZER BRACKET: DX 2.13779e-06 3.78781e-06 DU -0.000722034 0.00212282 DUDX -612.553 12.2062 1119.29 LINE MINIMIZER REDUCING GRADIENT FROM 144361 TO 144.361 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 400.9914 3875.8610 4077.2502 2044.0328 -34.5226 -440.3576 0.0000 29204.9998 0.0000 39128.2549 0.0000 39128.2549 39128.2549 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119706 DU 0 80.0821 DUDX -144361 -144361 277722 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 359.4865 3884.6875 3998.6929 2036.7626 -34.5017 -432.6292 0.0000 29206.1368 0.0000 39018.6354 0.0000 39018.6354 39018.6354 0.0000 LINE MINIMIZER BRACKET: DX 0.000408996 0.000788066 DU -29.5374 109.62 DUDX -144361 0.00831061 277722 LINE MINIMIZER REDUCING GRADIENT FROM 166555 TO 166.555 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 367.0525 3858.3048 4022.0952 2036.0215 -34.5170 -443.6915 0.0000 29204.1887 0.0000 39009.4542 0.0000 39009.4542 39009.4542 0.0000 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 428.9498 3882.9213 4176.4083 2048.4741 -34.5305 -448.5799 0.0000 29202.2686 0.0000 39255.9117 0.0000 39255.9117 39255.9117 0.0000 LINE MINIMIZER BRACKET: DX 0.000810235 0.000810235 DU -9.18112 246.457 DUDX -166555 145194 464931 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 356.6823 3864.3111 3995.2503 2034.7709 -34.5101 -439.3171 0.0000 29205.0888 0.0000 38982.2762 0.0000 38982.2762 38982.2762 0.0000 LINE MINIMIZER BRACKET: DX 0.000434446 0.00037579 DU -36.3591 27.178 DUDX -166555 -337.744 145194 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 357.1890 3863.2218 3996.6802 2034.7708 -34.5108 -439.8136 0.0000 29204.9986 0.0000 38982.5359 0.0000 38982.5359 38982.5359 0.0000 LINE MINIMIZER BRACKET: DX 0.000434446 3.7579e-05 DU -36.3591 0.259714 DUDX -166555 -337.744 14159 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 356.7277 3864.1973 3995.3808 2034.7696 -34.5102 -439.3674 0.0000 29205.0798 0.0000 38982.2777 0.0000 38982.2777 38982.2777 0.0000 LINE MINIMIZER BRACKET: DX 0.000434446 3.7579e-06 DU -36.3591 0.00143219 DUDX -166555 -337.744 1111.37 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 356.6929 3864.2843 3995.2807 2034.7706 -34.5101 -439.3289 0.0000 29205.0867 0.0000 38982.2761 0.0000 38982.2761 38982.2761 0.0000 LINE MINIMIZER BRACKET: DX 8.82795e-07 2.8751e-06 DU -0.00012509 0.00155728 DUDX -337.744 2.66618 1111.37 LINE MINIMIZER REDUCING GRADIENT FROM 208041 TO 208.041 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 365.5752 3849.2001 4009.0842 2032.0418 -34.5300 -451.2017 0.0000 29202.4867 0.0000 38972.6563 0.0000 38972.6563 38972.6563 0.0000 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 427.3780 3893.4844 4149.2793 2042.4640 -34.5460 -455.7163 0.0000 29199.9173 0.0000 39222.2606 0.0000 39222.2606 39222.2606 0.0000 LINE MINIMIZER BRACKET: DX 0.000672603 0.000672603 DU -9.61985 249.604 DUDX -208041 178729 563528 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 354.8508 3848.8842 3986.8189 2031.6753 -34.5213 -446.6145 0.0000 29203.6867 0.0000 38944.7800 0.0000 38944.7800 38944.7800 0.0000 LINE MINIMIZER BRACKET: DX 0.000361219 0.000311383 DU -37.4961 27.8763 DUDX -208041 207.522 178729 LINE MINIMIZER REDUCING GRADIENT FROM 153663 TO 153.663 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 351.4533 3834.6251 3997.7960 2032.5862 -34.5601 -456.7594 0.0000 29200.8038 0.0000 38925.9449 0.0000 38925.9449 38925.9449 0.0000 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 404.8148 3855.6203 4100.6011 2042.8480 -34.5988 -461.4094 0.0000 29197.9464 0.0000 39105.8222 0.0000 39105.8222 39105.8222 0.0000 LINE MINIMIZER BRACKET: DX 0.000777703 0.000777703 DU -18.8351 179.877 DUDX -153663 104468 356945 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 346.0234 3836.1650 3982.0090 2031.0715 -34.5443 -453.3007 0.0000 29201.9709 0.0000 38909.3948 0.0000 38909.3948 38909.3948 0.0000 LINE MINIMIZER BRACKET: DX 0.000462033 0.00031567 DU -35.3851 16.5501 DUDX -153663 248.564 104468 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 346.0102 3836.8775 3980.9880 2030.9804 -34.5420 -452.7189 0.0000 29202.1420 0.0000 38909.7372 0.0000 38909.7372 38909.7372 0.0000 LINE MINIMIZER BRACKET: DX 4.62033e-05 0.00031567 DU -0.342392 16.5501 DUDX -15073.5 248.564 104468 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 346.0131 3836.2307 3981.8920 2031.0609 -34.5441 -453.2433 0.0000 29201.9880 0.0000 38909.3972 0.0000 38909.3972 38909.3972 0.0000 LINE MINIMIZER BRACKET: DX 4.62033e-06 0.00031567 DU -0.00233303 16.5501 DUDX -1282.91 248.564 104468 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 346.0215 3836.1758 3981.9895 2031.0698 -34.5443 -453.2912 0.0000 29201.9737 0.0000 38909.3947 0.0000 38909.3947 38909.3947 0.0000 LINE MINIMIZER BRACKET: DX 3.85827e-06 7.62062e-07 DU -0.00243216 9.91244e-05 DUDX -1282.91 -4.01992 248.564 LINE MINIMIZER REDUCING GRADIENT FROM 186421 TO 186.421 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 359.2256 3821.0003 3987.8300 2028.0839 -34.5590 -460.4443 0.0000 29198.9540 0.0000 38900.0903 0.0000 38900.0903 38900.0903 0.0000 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 422.5644 3835.8958 4094.1400 2034.4025 -34.5715 -463.1089 0.0000 29195.9551 0.0000 39085.2774 0.0000 39085.2774 39085.2774 0.0000 LINE MINIMIZER BRACKET: DX 0.000584562 0.000584562 DU -9.30439 185.187 DUDX -186421 152586 478918 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 347.0981 3824.1369 3972.2462 2028.2713 -34.5526 -457.7586 0.0000 29200.3187 0.0000 38879.7599 0.0000 38879.7599 38879.7599 0.0000 LINE MINIMIZER BRACKET: DX 0.00031989 0.000264672 DU -29.6348 20.3304 DUDX -186421 590.988 152586 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 346.3236 3824.9343 3971.7956 2028.4240 -34.5518 -457.3720 0.0000 29200.4840 0.0000 38880.0377 0.0000 38880.0377 38880.0377 0.0000 LINE MINIMIZER BRACKET: DX 3.1989e-05 0.000264672 DU -0.277743 20.3304 DUDX -17958.2 590.988 152586 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 347.0140 3824.2126 3972.1870 2028.2853 -34.5525 -457.7206 0.0000 29200.3353 0.0000 38879.7611 0.0000 38879.7611 38879.7611 0.0000 LINE MINIMIZER BRACKET: DX 3.1989e-06 0.000264672 DU -0.00119712 20.3304 DUDX -1262.32 590.988 152586 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 347.0722 3824.1600 3972.2277 2028.2756 -34.5526 -457.7470 0.0000 29200.3237 0.0000 38879.7596 0.0000 38879.7596 38879.7596 0.0000 LINE MINIMIZER BRACKET: DX 2.21958e-06 9.79319e-07 DU -0.00151307 0.000315949 DUDX -1262.32 23.6518 590.988 LINE MINIMIZER REDUCING GRADIENT FROM 130041 TO 130.041 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 341.7278 3803.9582 3971.2072 2026.2396 -34.5488 -464.4970 0.0000 29197.3069 0.0000 38841.3939 0.0000 38841.3939 38841.3939 0.0000 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 364.5054 3805.3260 4022.3860 2030.0064 -34.5433 -467.6233 0.0000 29194.3079 0.0000 38914.3650 0.0000 38914.3650 38914.3650 0.0000 LINE MINIMIZER BRACKET: DX 0.000723227 0.000723227 DU -38.3658 72.9712 DUDX -130041 23985.1 177631 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 340.7328 3805.6804 3967.9174 2026.1705 -34.5495 -463.6835 0.0000 29197.7754 0.0000 38840.0436 0.0000 38840.0436 38840.0436 0.0000 LINE MINIMIZER BRACKET: DX 0.000610635 0.000112592 DU -39.7161 1.3503 DUDX -130041 0.0488055 23985.1 LINE MINIMIZER REDUCING GRADIENT FROM 193863 TO 193.863 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 337.0345 3796.2542 3954.7095 2023.8152 -34.5505 -467.8168 0.0000 29194.8597 0.0000 38804.3057 0.0000 38804.3057 38804.3057 0.0000 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 359.7295 3803.8492 3992.5162 2026.8670 -34.5510 -469.0214 0.0000 29191.9624 0.0000 38871.3520 0.0000 38871.3520 38871.3520 0.0000 LINE MINIMIZER BRACKET: DX 0.00044894 0.00044894 DU -35.7378 67.0462 DUDX -193863 34813.3 263868 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 335.9282 3796.5836 3953.4087 2023.8217 -34.5504 -467.3761 0.0000 29195.3021 0.0000 38803.1179 0.0000 38803.1179 38803.1179 0.0000 LINE MINIMIZER BRACKET: DX 0.000380642 6.82982e-05 DU -36.9257 1.18787 DUDX -193863 -27.6861 34813.3 LINE MINIMIZER REDUCING GRADIENT FROM 153238 TO 153.238 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 332.4655 3787.3351 3952.7014 2022.2548 -34.5675 -472.2357 0.0000 29192.1051 0.0000 38780.0588 0.0000 38780.0588 38780.0588 0.0000 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 359.2535 3795.4096 4017.7980 2027.9826 -34.5830 -474.2420 0.0000 29188.9285 0.0000 38880.5471 0.0000 38880.5471 38880.5471 0.0000 LINE MINIMIZER BRACKET: DX 0.000559186 0.000559186 DU -23.059 100.488 DUDX -153238 70101.4 288251 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 330.3103 3788.3799 3945.6884 2021.9490 -34.5623 -471.0144 0.0000 29193.1093 0.0000 38773.8603 0.0000 38773.8603 38773.8603 0.0000 LINE MINIMIZER BRACKET: DX 0.000383147 0.000176039 DU -29.2576 6.19852 DUDX -153238 239.636 70101.4 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 330.2371 3788.8346 3945.0367 2021.9792 -34.5611 -470.7110 0.0000 29193.3282 0.0000 38774.1436 0.0000 38774.1436 38774.1436 0.0000 LINE MINIMIZER BRACKET: DX 3.83147e-05 0.000176039 DU -0.283256 6.19852 DUDX -15027.2 239.636 70101.4 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 330.2966 3788.4217 3945.6091 2021.9505 -34.5622 -470.9846 0.0000 29193.1313 0.0000 38773.8625 0.0000 38773.8625 38773.8625 0.0000 LINE MINIMIZER BRACKET: DX 3.83147e-06 0.000176039 DU -0.00213943 6.19852 DUDX -1286.11 239.636 70101.4 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 330.3081 3788.3861 3945.6763 2021.9492 -34.5623 -471.0099 0.0000 29193.1126 0.0000 38773.8603 0.0000 38773.8603 38773.8603 0.0000 LINE MINIMIZER BRACKET: DX 3.2562e-06 5.75274e-07 DU -0.00217556 3.61261e-05 DUDX -1286.11 10.5665 239.636 LINE MINIMIZER REDUCING GRADIENT FROM 140654 TO 140.654 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 337.8339 3776.2946 3952.9296 2012.0894 -34.5723 -475.1517 0.0000 29189.5352 0.0000 38758.9587 0.0000 38758.9587 38758.9587 0.0000 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 389.7551 3784.9307 4032.7378 2009.0808 -34.5791 -475.9744 0.0000 29185.9836 0.0000 38891.9345 0.0000 38891.9345 38891.9345 0.0000 LINE MINIMIZER BRACKET: DX 0.000632481 0.000632481 DU -14.9015 132.976 DUDX -140654 93518.7 326784 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 329.5819 3778.6224 3941.2478 2015.1900 -34.5687 -473.8941 0.0000 29190.9609 0.0000 38747.1402 0.0000 38747.1402 38747.1402 0.0000 LINE MINIMIZER BRACKET: DX 0.000379879 0.000252602 DU -26.7201 11.8185 DUDX -140654 21.3669 93518.7 LINE MINIMIZER REDUCING GRADIENT FROM 128005 TO 128.005 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 339.3996 3760.9660 3944.5616 2011.8428 -34.5665 -480.8191 0.0000 29186.9051 0.0000 38728.2896 0.0000 38728.2896 38728.2896 0.0000 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 383.0106 3764.3997 4024.0249 2017.1656 -34.5610 -484.1196 0.0000 29182.8755 0.0000 38852.7957 0.0000 38852.7957 38852.7957 0.0000 LINE MINIMIZER BRACKET: DX 0.000714256 0.000714256 DU -18.8506 124.506 DUDX -128005 74803.1 272667 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 331.9087 3765.0296 3934.2298 2012.0617 -34.5677 -478.6818 0.0000 29188.4011 0.0000 38718.3814 0.0000 38718.3814 38718.3814 0.0000 LINE MINIMIZER BRACKET: DX 0.000450268 0.000263988 DU -28.7588 9.90823 DUDX -128005 166.225 74803.1 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 331.0863 3766.0104 3933.5259 2012.2181 -34.5678 -478.2679 0.0000 29188.6566 0.0000 38718.6616 0.0000 38718.6616 38718.6616 0.0000 LINE MINIMIZER BRACKET: DX 4.50268e-05 0.000263988 DU -0.280266 9.90823 DUDX -12615.8 166.225 74803.1 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 331.8205 3765.1239 3934.1454 2012.0758 -34.5677 -478.6410 0.0000 29188.4267 0.0000 38718.3836 0.0000 38718.3836 38718.3836 0.0000 LINE MINIMIZER BRACKET: DX 4.50268e-06 0.000263988 DU -0.00219869 9.90823 DUDX -1111.41 166.225 74803.1 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 331.8974 3765.0415 3934.2189 2012.0635 -34.5677 -478.6766 0.0000 29188.4043 0.0000 38718.3813 0.0000 38718.3813 38718.3813 0.0000 LINE MINIMIZER BRACKET: DX 3.93093e-06 5.7175e-07 DU -0.00227031 7.16153e-05 DUDX -1111.41 3.99753 166.225 LINE MINIMIZER REDUCING GRADIENT FROM 140117 TO 140.117 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 333.4932 3757.8849 3932.8322 2000.7775 -34.5806 -486.1777 0.0000 29184.1258 0.0000 38688.3554 0.0000 38688.3554 38688.3554 0.0000 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 367.5851 3774.2596 3988.7021 1996.6526 -34.5912 -489.9752 0.0000 29179.8753 0.0000 38782.5083 0.0000 38782.5083 38782.5083 0.0000 LINE MINIMIZER BRACKET: DX 0.000655996 0.000655996 DU -30.0259 94.1529 DUDX -140117 48852.4 238143 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 330.0218 3757.4747 3927.6793 2002.9974 -34.5775 -484.5993 0.0000 29185.2277 0.0000 38684.2242 0.0000 38684.2242 38684.2242 0.0000 LINE MINIMIZER BRACKET: DX 0.000486657 0.000169339 DU -34.1571 4.13119 DUDX -140117 -58.8709 48852.4 LINE MINIMIZER REDUCING GRADIENT FROM 177800 TO 177.8 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 329.7574 3752.5684 3928.9119 1994.1257 -34.5876 -492.0289 0.0000 29180.7827 0.0000 38659.5295 0.0000 38659.5295 38659.5295 0.0000 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 355.0908 3766.5941 4004.1269 1993.0173 -34.5959 -495.7045 0.0000 29176.3729 0.0000 38764.9017 0.0000 38764.9017 38764.9017 0.0000 LINE MINIMIZER BRACKET: DX 0.000513 0.000513 DU -24.6947 105.372 DUDX -177800 80190.9 328908 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 327.0989 3752.0805 3920.3367 1996.0658 -34.5846 -490.1117 0.0000 29182.1680 0.0000 38653.0534 0.0000 38653.0534 38653.0534 0.0000 LINE MINIMIZER BRACKET: DX 0.000352717 0.000160283 DU -31.1708 6.47609 DUDX -177800 469.839 80190.9 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 326.8482 3752.2204 3919.4366 1996.5943 -34.5839 -489.6406 0.0000 29182.4732 0.0000 38653.3482 0.0000 38653.3482 38653.3482 0.0000 LINE MINIMIZER BRACKET: DX 3.52717e-05 0.000160283 DU -0.294763 6.47609 DUDX -17190.6 469.839 80190.9 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 327.0684 3752.0905 3920.2305 1996.1170 -34.5845 -490.0654 0.0000 29182.1986 0.0000 38653.0550 0.0000 38653.0550 38653.0550 0.0000 LINE MINIMIZER BRACKET: DX 3.52717e-06 0.000160283 DU -0.00155386 6.47609 DUDX -1294.34 469.839 80190.9 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 327.0909 3752.0830 3920.3089 1996.0789 -34.5846 -490.0998 0.0000 29182.1758 0.0000 38653.0532 0.0000 38653.0532 38653.0532 0.0000 LINE MINIMIZER BRACKET: DX 2.617e-06 9.10169e-07 DU -0.00181711 0.000263247 DUDX -1294.34 14.6402 469.839 LINE MINIMIZER REDUCING GRADIENT FROM 164514 TO 164.514 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 319.8770 3747.4278 3912.0279 1986.8942 -34.5972 -497.1145 0.0000 29177.6008 0.0000 38612.1159 0.0000 38612.1159 38612.1159 0.0000 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 340.6029 3759.1020 3945.9637 1983.2056 -34.6067 -500.6779 0.0000 29173.0630 0.0000 38666.6526 0.0000 38666.6526 38666.6526 0.0000 LINE MINIMIZER BRACKET: DX 0.000538024 0.000538024 DU -40.9372 54.5367 DUDX -164514 12466.4 190475 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 319.3353 3747.1601 3910.9643 1987.5710 -34.5961 -496.5688 0.0000 29178.0567 0.0000 38611.9226 0.0000 38611.9226 38611.9226 0.0000 LINE MINIMIZER BRACKET: DX 0.000484222 5.38024e-05 DU -41.1306 0.193352 DUDX -164514 -5271.46 12466.4 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 319.4672 3747.2226 3911.2364 1987.3641 -34.5964 -496.7346 0.0000 29177.9211 0.0000 38611.8804 0.0000 38611.8804 38611.8804 0.0000 LINE MINIMIZER BRACKET: DX 1.59961e-05 3.78063e-05 DU -0.042204 0.235556 DUDX -5271.46 0.964982 12466.4 LINE MINIMIZER REDUCING GRADIENT FROM 181898 TO 181.898 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 318.6290 3740.0695 3914.4606 1979.2185 -34.5929 -503.9161 0.0000 29173.1054 0.0000 38586.9741 0.0000 38586.9741 38586.9741 0.0000 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 342.7350 3748.0948 3990.5132 1978.1138 -34.5850 -507.8201 0.0000 29168.3254 0.0000 38685.3770 0.0000 38685.3770 38685.3770 0.0000 LINE MINIMIZER BRACKET: DX 0.000476809 0.000476809 DU -24.9063 98.403 DUDX -181898 77335.2 335028 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 316.2842 3740.6361 3905.8005 1980.9197 -34.5944 -502.1176 0.0000 29174.5388 0.0000 38581.4673 0.0000 38581.4673 38581.4673 0.0000 LINE MINIMIZER BRACKET: DX 0.000334515 0.000142293 DU -30.4131 5.50674 DUDX -181898 45.1926 77335.2 LINE MINIMIZER REDUCING GRADIENT FROM 158912 TO 158.912 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 315.6255 3728.3397 3903.0411 1974.3476 -34.5960 -510.3222 0.0000 29169.2425 0.0000 38545.6783 0.0000 38545.6783 38545.6783 0.0000 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 345.6810 3734.2872 3943.5914 1973.1488 -34.5937 -515.5695 0.0000 29163.9841 0.0000 38610.5294 0.0000 38610.5294 38610.5294 0.0000 LINE MINIMIZER BRACKET: DX 0.000539801 0.000539801 DU -35.7891 64.8512 DUDX -158912 26635.9 213857 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 313.8441 3728.9855 3900.7851 1974.9612 -34.5960 -509.3280 0.0000 29169.9992 0.0000 38544.6510 0.0000 38544.6510 38544.6510 0.0000 LINE MINIMIZER BRACKET: DX 0.000462446 7.73544e-05 DU -36.8163 1.02721 DUDX -158912 -70.3073 26635.9 LINE MINIMIZER REDUCING GRADIENT FROM 177280 TO 177.28 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 311.3572 3722.5139 3893.6744 1969.4515 -34.5915 -516.9571 0.0000 29164.3179 0.0000 38509.7663 0.0000 38509.7663 38509.7663 0.0000 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 331.9812 3731.8504 3941.6722 1968.3950 -34.5837 -521.4854 0.0000 29158.6793 0.0000 38576.5089 0.0000 38576.5089 38576.5089 0.0000 LINE MINIMIZER BRACKET: DX 0.000484915 0.000484915 DU -34.8848 66.7427 DUDX -177280 33201.5 241601 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 310.2051 3722.4925 3891.1084 1970.0246 -34.5924 -515.9577 0.0000 29165.2120 0.0000 38508.4925 0.0000 38508.4925 38508.4925 0.0000 LINE MINIMIZER BRACKET: DX 0.000408352 7.65631e-05 DU -36.1585 1.27374 DUDX -177280 62.1807 33201.5 LINE MINIMIZER REDUCING GRADIENT FROM 171004 TO 171.004 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 302.6063 3713.5045 3883.8101 1968.3005 -34.5962 -523.3915 0.0000 29159.1444 0.0000 38469.3781 0.0000 38469.3781 38469.3781 0.0000 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 323.1544 3721.5719 3916.8374 1970.8970 -34.5964 -527.5961 0.0000 29153.1210 0.0000 38523.3891 0.0000 38523.3891 38523.3891 0.0000 LINE MINIMIZER BRACKET: DX 0.000502837 0.000502837 DU -39.1144 54.011 DUDX -171004 15110.4 199472 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 302.0868 3713.6385 3882.7175 1968.2792 -34.5960 -522.7911 0.0000 29159.7493 0.0000 38469.0840 0.0000 38469.0840 38469.0840 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.33432 LDB: ============== END OF LOAD BALANCING =============== 8.33433 LDB: =============== DONE WITH MIGRATION ================ 8.33443 LINE MINIMIZER BRACKET: DX 0.000452553 5.02837e-05 DU -39.4085 0.294043 DUDX -171004 -3415.04 15110.4 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0202936 s/step 0.234879 days/ns 89.7695 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 302.1614 3713.6009 3882.8885 1968.2799 -34.5960 -522.9042 0.0000 29159.6377 0.0000 38469.0682 0.0000 38469.0682 38469.0682 0.0000 LINE MINIMIZER BRACKET: DX 9.26946e-06 4.10142e-05 DU -0.0158924 0.309935 DUDX -3415.04 1.41509 15110.4 LINE MINIMIZER REDUCING GRADIENT FROM 175168 TO 175.168 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 297.9256 3701.1522 3883.7657 1968.3814 -34.5797 -532.2009 0.0000 29153.1038 0.0000 38437.5481 0.0000 38437.5481 38437.5481 0.0000 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 317.6896 3705.3396 3948.2455 1975.7606 -34.5604 -538.3277 0.0000 29146.6216 0.0000 38520.7688 0.0000 38520.7688 38520.7688 0.0000 LINE MINIMIZER BRACKET: DX 0.00050693 0.00050693 DU -31.52 83.2207 DUDX -175168 51000.6 277300 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 296.7716 3702.5106 3878.0203 1967.7259 -34.5836 -530.3794 0.0000 29154.5714 0.0000 38434.6367 0.0000 38434.6367 38434.6367 0.0000 LINE MINIMIZER BRACKET: DX 0.000392714 0.000114216 DU -34.4314 2.91137 DUDX -175168 -22.8282 51000.6 LINE MINIMIZER REDUCING GRADIENT FROM 167614 TO 167.614 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 293.3001 3687.0958 3880.3500 1969.7848 -34.5370 -541.5897 0.0000 29147.2939 0.0000 38401.6978 0.0000 38401.6978 38401.6978 0.0000 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 322.4007 3690.9897 3942.1590 1979.0867 -34.4854 -548.7913 0.0000 29140.0829 0.0000 38491.4423 0.0000 38491.4423 38491.4423 0.0000 LINE MINIMIZER BRACKET: DX 0.000562238 0.000562238 DU -32.9389 89.7445 DUDX -167614 50446.8 269004 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 291.2329 3688.9414 3874.5103 1968.6574 -34.5483 -539.3482 0.0000 29148.9717 0.0000 38398.4172 0.0000 38398.4172 38398.4172 0.0000 LINE MINIMIZER BRACKET: DX 0.00043217 0.000130068 DU -36.2195 3.28062 DUDX -167614 0.0117312 50446.8 LINE MINIMIZER REDUCING GRADIENT FROM 185125 TO 185.125 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 295.6090 3673.4132 3871.2897 1977.1641 -34.5251 -551.0463 0.0000 29141.2460 0.0000 38373.1506 0.0000 38373.1506 38373.1506 0.0000 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 334.3456 3681.6625 3945.1634 1994.5647 -34.4977 -558.3502 0.0000 29133.5935 0.0000 38496.4818 0.0000 38496.4818 38496.4818 0.0000 LINE MINIMIZER BRACKET: DX 0.000536226 0.000536226 DU -25.2666 123.331 DUDX -185125 91295.4 368664 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 290.4070 3675.8991 3863.8144 1973.3832 -34.5332 -547.6654 0.0000 29143.7860 0.0000 38365.0911 0.0000 38365.0911 38365.0911 0.0000 LINE MINIMIZER BRACKET: DX 0.000359385 0.000176842 DU -33.3261 8.0595 DUDX -185125 -118.882 91295.4 LINE MINIMIZER REDUCING GRADIENT FROM 148566 TO 148.566 PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410 290.6816 3649.1831 3869.2867 1990.9609 -34.5111 -562.1473 0.0000 29135.9824 0.0000 38339.4363 0.0000 38339.4363 38339.4363 0.0000 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 329.3080 3647.4547 3941.8063 2017.4869 -34.4843 -572.2608 0.0000 29128.2514 0.0000 38457.5623 0.0000 38457.5623 38457.5623 0.0000 LINE MINIMIZER BRACKET: DX 0.000660837 0.000660837 DU -25.6548 118.126 DUDX -148566 70570.7 286241 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 286.4114 3655.0824 3860.0680 1984.3012 -34.5188 -557.9444 0.0000 29138.4918 0.0000 38331.8917 0.0000 38331.8917 38331.8917 0.0000 LINE MINIMIZER BRACKET: DX 0.000447679 0.000213158 DU -33.1994 7.54465 DUDX -148566 154.151 70570.7 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 286.0205 3656.6511 3859.0286 1983.0218 -34.5203 -557.0047 0.0000 29139.0197 0.0000 38332.2167 0.0000 38332.2167 38332.2167 0.0000 LINE MINIMIZER BRACKET: DX 4.47679e-05 0.000213158 DU -0.325036 7.54465 DUDX -14682.1 154.151 70570.7 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 286.3644 3655.2341 3859.9500 1984.1714 -34.5189 -557.8514 0.0000 29138.5446 0.0000 38331.8943 0.0000 38331.8943 38331.8943 0.0000 LINE MINIMIZER BRACKET: DX 4.47679e-06 0.000213158 DU -0.00263744 7.54465 DUDX -1328.82 154.151 70570.7 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 286.4065 3655.0981 3860.0556 1984.2877 -34.5188 -557.9348 0.0000 29138.4973 0.0000 38331.8916 0.0000 38331.8916 38331.8916 0.0000 LINE MINIMIZER BRACKET: DX 4.01257e-06 4.64221e-07 DU -0.00269823 6.07861e-05 DUDX -1328.82 0.382175 154.151 LINE MINIMIZER REDUCING GRADIENT FROM 156647 TO 156.647 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 294.9849 3631.8971 3868.2786 1994.7986 -34.4952 -571.5797 0.0000 29130.9152 0.0000 38314.7995 0.0000 38314.7995 38314.7995 0.0000 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 344.8095 3631.9143 3951.5479 2013.4370 -34.4698 -581.2169 0.0000 29123.4057 0.0000 38449.4277 0.0000 38449.4277 38449.4277 0.0000 LINE MINIMIZER BRACKET: DX 0.00060094 0.00060094 DU -17.0921 134.628 DUDX -156647 98828.3 348264 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 286.7489 3638.1464 3856.0060 1989.7183 -34.5045 -566.7497 0.0000 29133.8506 0.0000 38303.2159 0.0000 38303.2159 38303.2159 0.0000 LINE MINIMIZER BRACKET: DX 0.000367619 0.000233321 DU -28.6757 11.5836 DUDX -156647 309.932 98828.3 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 286.0180 3639.4503 3855.1173 1989.0319 -34.5060 -565.9343 0.0000 29134.3141 0.0000 38303.4913 0.0000 38303.4913 38303.4913 0.0000 LINE MINIMIZER BRACKET: DX 3.67619e-05 0.000233321 DU -0.2754 11.5836 DUDX -15294.4 309.932 98828.3 PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420 286.6688 3638.2729 3855.9043 1989.6482 -34.5047 -566.6688 0.0000 29133.8969 0.0000 38303.2177 0.0000 38303.2177 38303.2177 0.0000 LINE MINIMIZER BRACKET: DX 3.67619e-06 0.000233321 DU -0.00176059 11.5836 DUDX -1249.55 309.932 98828.3 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 286.7330 3638.1712 3855.9858 1989.7045 -34.5046 -566.7339 0.0000 29133.8597 0.0000 38303.2159 0.0000 38303.2159 38303.2159 0.0000 LINE MINIMIZER BRACKET: DX 2.95402e-06 7.22173e-07 DU -0.00181442 5.38315e-05 DUDX -1249.55 3.59587 309.932 LINE MINIMIZER REDUCING GRADIENT FROM 133800 TO 133.8 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 289.8384 3606.8042 3863.8174 2009.4629 -34.4661 -583.7851 0.0000 29126.4412 0.0000 38278.1130 0.0000 38278.1130 38278.1130 0.0000 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 322.8035 3595.6912 3940.6330 2036.7125 -34.4247 -596.7760 0.0000 29119.0958 0.0000 38383.7353 0.0000 38383.7353 38383.7353 0.0000 LINE MINIMIZER BRACKET: DX 0.000677795 0.000677795 DU -25.1029 105.622 DUDX -133800 59588.8 251858 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 285.7038 3614.3229 3853.9987 2002.5673 -34.4783 -578.9569 0.0000 29128.7210 0.0000 38271.8786 0.0000 38271.8786 38271.8786 0.0000 LINE MINIMIZER BRACKET: DX 0.000468796 0.000208999 DU -31.3373 6.23441 DUDX -133800 52.5524 59588.8 LINE MINIMIZER REDUCING GRADIENT FROM 181579 TO 181.579 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 288.0552 3595.1437 3846.0207 2016.0317 -34.4426 -595.3823 0.0000 29121.3270 0.0000 38236.7533 0.0000 38236.7533 38236.7533 0.0000 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 323.0527 3595.1021 3886.0680 2034.6592 -34.4056 -607.8580 0.0000 29114.0063 0.0000 38310.6247 0.0000 38310.6247 38310.6247 0.0000 LINE MINIMIZER BRACKET: DX 0.00048903 0.00048903 DU -35.1253 73.8715 DUDX -181579 38815.7 263983 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 285.2984 3597.1231 3843.9911 2013.3019 -34.4490 -592.7853 0.0000 29122.6186 0.0000 38235.0989 0.0000 38235.0989 38235.0989 0.0000 LINE MINIMIZER BRACKET: DX 0.000403249 8.57813e-05 DU -36.7797 1.6544 DUDX -181579 -220.705 38815.7 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 285.5290 3596.8987 3844.1277 2013.5678 -34.4483 -593.0505 0.0000 29122.4894 0.0000 38235.1138 0.0000 38235.1138 38235.1138 0.0000 LINE MINIMIZER BRACKET: DX 0.000403249 8.57813e-06 DU -36.7797 0.0148759 DUDX -181579 -220.705 3676.17 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 285.3210 3597.1004 3844.0041 2013.3284 -34.4489 -592.8119 0.0000 29122.6058 0.0000 38235.0989 0.0000 38235.0989 38235.0989 0.0000 LINE MINIMIZER BRACKET: DX 0.000403249 8.57813e-07 DU -36.7797 5.76848e-05 DUDX -181579 -220.705 168.914 LINE MINIMIZER REDUCING GRADIENT FROM 150106 TO 150.106 PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430 284.7930 3584.8215 3850.2748 2021.0839 -34.4352 -607.6378 0.0000 29115.2040 0.0000 38214.1042 0.0000 38214.1042 38214.1042 0.0000 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 312.7387 3590.3864 3930.0161 2035.7786 -34.4204 -618.5340 0.0000 29107.8771 0.0000 38323.8424 0.0000 38323.8424 38323.8424 0.0000 LINE MINIMIZER BRACKET: DX 0.000578268 0.000578268 DU -20.9947 109.738 DUDX -150106 77305.7 301554 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 281.7971 3586.9958 3839.7832 2017.6640 -34.4400 -603.0324 0.0000 29117.7139 0.0000 38206.4817 0.0000 38206.4817 38206.4817 0.0000 LINE MINIMIZER BRACKET: DX 0.000381531 0.000196738 DU -28.6172 7.62252 DUDX -150106 116.302 77305.7 LINE MINIMIZER REDUCING GRADIENT FROM 166080 TO 166.08 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 283.2826 3567.3108 3835.7260 2033.4616 -34.4086 -617.9045 0.0000 29110.2120 0.0000 38177.6800 0.0000 38177.6800 38177.6800 0.0000 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 314.5734 3565.0984 3886.3255 2055.8948 -34.3758 -629.0765 0.0000 29102.7785 0.0000 38261.2183 0.0000 38261.2183 38261.2183 0.0000 LINE MINIMIZER BRACKET: DX 0.000511012 0.000511012 DU -28.8017 83.5384 DUDX -166080 53510.6 273390 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 280.1688 3570.4924 3831.6938 2029.0054 -34.4163 -614.6235 0.0000 29112.0326 0.0000 38174.3530 0.0000 38174.3530 38174.3530 0.0000 LINE MINIMIZER BRACKET: DX 0.000386575 0.000124437 DU -32.1287 3.32697 DUDX -166080 -34.2883 53510.6 LINE MINIMIZER REDUCING GRADIENT FROM 147184 TO 147.184 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 278.3557 3558.1980 3823.1242 2035.6386 -34.3613 -627.7895 0.0000 29104.6967 0.0000 38137.8624 0.0000 38137.8624 38137.8624 0.0000 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 301.4987 3562.0949 3856.0620 2048.3222 -34.3045 -637.3825 0.0000 29097.4290 0.0000 38193.7197 0.0000 38193.7197 38193.7197 0.0000 LINE MINIMIZER BRACKET: DX 0.00056044 0.00056044 DU -36.4906 55.8574 DUDX -147184 17147.7 182273 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 277.3891 3558.7219 3822.0744 2034.6684 -34.3671 -626.5824 0.0000 29105.4582 0.0000 38137.3624 0.0000 38137.3624 38137.3624 0.0000 LINE MINIMIZER BRACKET: DX 0.000502025 5.8415e-05 DU -36.9906 0.499984 DUDX -147184 -28.8672 17147.7 LINE MINIMIZER REDUCING GRADIENT FROM 152061 TO 152.061 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 280.3902 3545.5542 3827.3045 2039.7264 -34.2973 -639.9241 0.0000 29098.0804 0.0000 38116.8343 0.0000 38116.8343 38116.8343 0.0000 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 306.4541 3548.4400 3902.7354 2051.2349 -34.2266 -650.0012 0.0000 29090.7691 0.0000 38215.4057 0.0000 38215.4057 38215.4057 0.0000 LINE MINIMIZER BRACKET: DX 0.000527237 0.000527237 DU -20.5281 98.5715 DUDX -152061 74196 299456 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 276.8769 3548.0946 3817.8225 2037.3561 -34.3203 -635.9053 0.0000 29100.4927 0.0000 38110.4172 0.0000 38110.4172 38110.4172 0.0000 LINE MINIMIZER BRACKET: DX 0.000354345 0.000172891 DU -26.9452 6.41711 DUDX -152061 19.1409 74196 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 163469 TO 163.469 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 310.5986 3548.6042 4252.6209 2068.5722 -34.3034 -638.7160 0.0000 29100.0416 0.0000 38607.4180 0.0000 38607.4180 38607.4180 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013276 DU 0 497.001 DUDX -163469 -163469 895241 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 272.6674 3543.4247 3812.4526 2036.3423 -34.3178 -636.8039 0.0000 29100.4205 0.0000 38094.1858 0.0000 38094.1858 38094.1858 0.0000 LINE MINIMIZER BRACKET: DX 0.000201756 0.00112584 DU -16.2313 513.232 DUDX -163469 2652.41 895241 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 272.9383 3543.8151 3811.8097 2036.3489 -34.3180 -636.7216 0.0000 29100.4276 0.0000 38094.2999 0.0000 38094.2999 38094.2999 0.0000 LINE MINIMIZER BRACKET: DX 2.01756e-05 0.00112584 DU -0.114112 513.232 DUDX -13970.5 2652.41 895241 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 272.7084 3543.4859 3812.3324 2036.3420 -34.3178 -636.7909 0.0000 29100.4217 0.0000 38094.1816 0.0000 38094.1816 38094.1816 0.0000 LINE MINIMIZER BRACKET: DX 1.69551e-05 3.22051e-06 DU -0.118323 0.00421091 DUDX -13970.5 -0.783467 2652.41 LINE MINIMIZER REDUCING GRADIENT FROM 79776.8 TO 79.7768 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 312.7321 3533.0389 3852.0498 2033.8724 -34.2988 -644.9204 0.0000 29099.6025 0.0000 38152.0765 0.0000 38152.0765 38152.0765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139573 DU 0 57.8949 DUDX -79776.8 -79776.8 162146 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 270.8847 3534.2829 3810.9473 2033.8426 -34.3116 -639.8858 0.0000 29100.1502 0.0000 38075.9102 0.0000 38075.9102 38075.9102 0.0000 LINE MINIMIZER BRACKET: DX 0.000459137 0.000936594 DU -18.2715 76.1664 DUDX -79776.8 161.848 162146 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 270.4050 3534.9481 3810.4452 2034.0178 -34.3123 -639.5950 0.0000 29100.1772 0.0000 38076.0861 0.0000 38076.0861 38076.0861 0.0000 LINE MINIMIZER BRACKET: DX 4.59137e-05 0.000936594 DU -0.175884 76.1664 DUDX -7823.92 161.848 162146 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 270.8301 3534.3469 3810.8907 2033.8593 -34.3117 -639.8569 0.0000 29100.1528 0.0000 38075.9112 0.0000 38075.9112 38075.9112 0.0000 LINE MINIMIZER BRACKET: DX 4.59137e-06 0.000936594 DU -0.00105085 76.1664 DUDX -636.599 161.848 162146 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450 270.8732 3534.2961 3810.9354 2033.8460 -34.3117 -639.8798 0.0000 29100.1508 0.0000 38075.9101 0.0000 38075.9101 38075.9101 0.0000 LINE MINIMIZER BRACKET: DX 3.64044e-06 9.50934e-07 DU -0.00111683 6.59776e-05 DUDX -636.599 -3.51886 161.848 LINE MINIMIZER REDUCING GRADIENT FROM 75386 TO 75.386 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 320.6328 3535.7210 3904.4764 2031.0271 -34.2312 -648.2024 0.0000 29098.4667 0.0000 38207.8905 0.0000 38207.8905 38207.8905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167598 DU 0 131.98 DUDX -75386 -75386 230828 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 272.3012 3528.1074 3807.2056 2030.2417 -34.2924 -642.7097 0.0000 29099.7362 0.0000 38060.5900 0.0000 38060.5900 38060.5900 0.0000 LINE MINIMIZER BRACKET: DX 0.000409854 0.00126612 DU -15.3202 147.301 DUDX -75386 546.561 230828 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 271.8470 3528.5367 3806.7891 2030.5162 -34.2943 -642.4496 0.0000 29099.7776 0.0000 38060.7227 0.0000 38060.7227 38060.7227 0.0000 LINE MINIMIZER BRACKET: DX 4.09854e-05 0.00126612 DU -0.132721 147.301 DUDX -7024.1 546.561 230828 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 272.2527 3528.1485 3807.1561 2030.2683 -34.2926 -642.6839 0.0000 29099.7403 0.0000 38060.5892 0.0000 38060.5892 38060.5892 0.0000 LINE MINIMIZER BRACKET: DX 3.68868e-05 4.09854e-06 DU -0.133441 0.000720044 DUDX -7024.1 -210.259 546.561 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 272.2658 3528.1372 3807.1694 2030.2610 -34.2925 -642.6910 0.0000 29099.7392 0.0000 38060.5891 0.0000 38060.5891 38060.5891 0.0000 LINE MINIMIZER BRACKET: DX 1.11643e-06 2.98211e-06 DU -0.000119145 0.000839189 DUDX -210.259 -4.09808 546.561 LINE MINIMIZER REDUCING GRADIENT FROM 80452.8 TO 80.4528 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 297.6012 3524.2108 3851.3710 2025.3175 -34.2060 -650.5088 0.0000 29097.7250 0.0000 38111.5107 0.0000 38111.5107 38111.5107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132866 DU 0 50.9216 DUDX -80452.8 -80452.8 156520 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 271.7184 3520.6730 3804.8065 2026.7405 -34.2635 -646.1972 0.0000 29099.0536 0.0000 38042.5315 0.0000 38042.5315 38042.5315 0.0000 LINE MINIMIZER BRACKET: DX 0.000449976 0.000878687 DU -18.0576 68.9793 DUDX -80452.8 160.605 156520 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 271.3528 3521.1370 3804.2386 2027.0071 -34.2664 -645.8857 0.0000 29099.1220 0.0000 38042.7053 0.0000 38042.7053 38042.7053 0.0000 LINE MINIMIZER BRACKET: DX 4.49976e-05 0.000878687 DU -0.17387 68.9793 DUDX -7890.97 160.605 156520 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 271.6776 3520.7166 3804.7417 2026.7663 -34.2638 -646.1665 0.0000 29099.0605 0.0000 38042.5326 0.0000 38042.5326 38042.5326 0.0000 LINE MINIMIZER BRACKET: DX 4.49976e-06 0.000878687 DU -0.00112223 68.9793 DUDX -644.415 160.605 156520 PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460 271.7103 3520.6815 3804.7937 2026.7456 -34.2635 -646.1912 0.0000 29099.0549 0.0000 38042.5313 0.0000 38042.5313 38042.5313 0.0000 LINE MINIMIZER BRACKET: DX 3.61844e-06 8.81315e-07 DU -0.00124426 0.000122029 DUDX -644.415 2.93697 160.605 LINE MINIMIZER REDUCING GRADIENT FROM 84880.2 TO 84.8802 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 287.5482 3524.8042 3822.5194 2016.2156 -34.2502 -653.1436 0.0000 29096.6833 0.0000 38060.3769 0.0000 38060.3769 38060.3769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110101 DU 0 17.8455 DUDX -84880.2 -84880.2 116824 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 270.6561 3517.7724 3799.7871 2020.8919 -34.2581 -649.9452 0.0000 29098.0561 0.0000 38022.9603 0.0000 38022.9603 38022.9603 0.0000 LINE MINIMIZER BRACKET: DX 0.000462238 0.000638771 DU -19.571 37.4165 DUDX -84880.2 139.619 116824 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 270.2627 3517.7596 3799.4712 2021.3834 -34.2587 -649.6240 0.0000 29098.1558 0.0000 38023.1500 0.0000 38023.1500 38023.1500 0.0000 LINE MINIMIZER BRACKET: DX 4.62238e-05 0.000638771 DU -0.189644 37.4165 DUDX -8344.58 139.619 116824 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 270.6118 3517.7681 3799.7474 2020.9401 -34.2582 -649.9136 0.0000 29098.0661 0.0000 38022.9617 0.0000 38022.9617 38022.9617 0.0000 LINE MINIMIZER BRACKET: DX 4.62238e-06 0.000638771 DU -0.00138374 37.4165 DUDX -708.598 139.619 116824 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 270.6490 3517.7717 3799.7807 2020.8995 -34.2581 -649.9402 0.0000 29098.0577 0.0000 38022.9603 0.0000 38022.9603 38022.9603 0.0000 LINE MINIMIZER BRACKET: DX 3.88729e-06 7.35086e-07 DU -0.00138659 2.8481e-06 DUDX -708.598 4.73198 139.619 LINE MINIMIZER REDUCING GRADIENT FROM 81094.9 TO 81.0949 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 281.7611 3530.8093 3829.7846 2005.6872 -34.2450 -656.9670 0.0000 29095.6634 0.0000 38052.4936 0.0000 38052.4936 38052.4936 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101217 DU 0 29.5333 DUDX -81094.9 -81094.9 139877 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 268.9790 3518.7981 3796.4166 2013.8274 -34.2535 -653.1251 0.0000 29097.1735 0.0000 38007.8160 0.0000 38007.8160 38007.8160 0.0000 LINE MINIMIZER BRACKET: DX 0.000372176 0.000639995 DU -15.1443 44.6776 DUDX -81094.9 -179.584 139877 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 269.3615 3519.4175 3797.5198 2012.7853 -34.2527 -653.6018 0.0000 29097.0219 0.0000 38008.2516 0.0000 38008.2516 38008.2516 0.0000 LINE MINIMIZER BRACKET: DX 0.000372176 6.39995e-05 DU -15.1443 0.435562 DUDX -81094.9 -179.584 13792 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 269.0084 3518.8542 3796.5046 2013.7209 -34.2535 -653.1737 0.0000 29097.1583 0.0000 38007.8193 0.0000 38007.8193 38007.8193 0.0000 LINE MINIMIZER BRACKET: DX 0.000372176 6.39995e-06 DU -15.1443 0.00330403 DUDX -81094.9 -179.584 1216.98 PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470 268.9827 3518.8053 3796.4277 2013.8136 -34.2535 -653.1314 0.0000 29097.1716 0.0000 38007.8160 0.0000 38007.8160 38007.8160 0.0000 LINE MINIMIZER BRACKET: DX 8.25855e-07 5.5741e-06 DU -1.9443e-05 0.00332348 DUDX -179.584 0.621304 1216.98 LINE MINIMIZER REDUCING GRADIENT FROM 76263.2 TO 76.2632 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 278.6160 3514.1027 3800.5488 2014.0845 -34.2383 -663.6772 0.0000 29094.8906 0.0000 38004.3271 0.0000 38004.3271 38004.3271 0.0000 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 327.0156 3532.7325 3865.9095 2021.5877 -34.2210 -670.7889 0.0000 29092.6302 0.0000 38134.8658 0.0000 38134.8658 38134.8658 0.0000 LINE MINIMIZER BRACKET: DX 0.000931417 0.000931417 DU -3.4889 130.539 DUDX -76263.2 68511.1 211480 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 269.2594 3513.4159 3790.8227 2013.0616 -34.2458 -659.1136 0.0000 29095.9695 0.0000 37989.1698 0.0000 37989.1698 37989.1698 0.0000 LINE MINIMIZER BRACKET: DX 0.000489851 0.000441566 DU -18.6463 15.1574 DUDX -76263.2 73.3291 68511.1 LINE MINIMIZER REDUCING GRADIENT FROM 91239.7 TO 91.2397 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 276.5546 3510.3232 3792.6336 2006.5594 -34.2178 -667.8219 0.0000 29093.8545 0.0000 37977.8857 0.0000 37977.8857 37977.8857 0.0000 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 308.3310 3526.1054 3847.8313 2006.2044 -34.1869 -673.7149 0.0000 29091.7600 0.0000 38072.3303 0.0000 38072.3303 38072.3303 0.0000 LINE MINIMIZER BRACKET: DX 0.000704355 0.000704355 DU -11.2841 94.4447 DUDX -91239.7 59202.4 208692 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 270.7653 3509.2787 3785.5294 2008.3832 -34.2291 -664.7348 0.0000 29094.6842 0.0000 37969.6768 0.0000 37969.6768 37969.6768 0.0000 LINE MINIMIZER BRACKET: DX 0.000427182 0.000277173 DU -19.4929 8.20884 DUDX -91239.7 10.2266 59202.4 LINE MINIMIZER REDUCING GRADIENT FROM 93700.5 TO 93.7005 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 275.6352 3499.6948 3787.7410 2008.1994 -34.2235 -675.3036 0.0000 29092.5230 0.0000 37954.2664 0.0000 37954.2664 37954.2664 0.0000 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 301.7850 3504.6731 3835.0181 2013.0911 -34.2140 -683.4062 0.0000 29090.3863 0.0000 38027.3334 0.0000 38027.3334 38027.3334 0.0000 LINE MINIMIZER BRACKET: DX 0.000638947 0.000638947 DU -15.4104 73.067 DUDX -93700.5 45295.9 183262 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 271.7065 3501.2222 3782.0331 2007.7026 -34.2258 -672.1276 0.0000 29093.2256 0.0000 37949.5365 0.0000 37949.5365 37949.5365 0.0000 LINE MINIMIZER BRACKET: DX 0.000430476 0.00020847 DU -20.1403 4.72989 DUDX -93700.5 61.6156 45295.9 LINE MINIMIZER REDUCING GRADIENT FROM 98526.9 TO 98.5269 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 275.8181 3492.5632 3777.6734 2008.4945 -34.2461 -680.7078 0.0000 29091.0014 0.0000 37930.5967 0.0000 37930.5967 37930.5967 0.0000 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 298.4220 3496.2206 3812.0975 2014.3435 -34.2632 -687.1446 0.0000 29088.8052 0.0000 37988.4810 0.0000 37988.4810 37988.4810 0.0000 LINE MINIMIZER BRACKET: DX 0.000579187 0.000579187 DU -18.9399 57.8844 DUDX -98526.9 33378.8 166704 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 273.0537 3493.5872 3775.1247 2007.8213 -34.2413 -678.7438 0.0000 29091.5604 0.0000 37928.1622 0.0000 37928.1622 37928.1622 0.0000 LINE MINIMIZER BRACKET: DX 0.000432905 0.000146283 DU -21.3743 2.43444 DUDX -98526.9 -79.2055 33378.8 LINE MINIMIZER REDUCING GRADIENT FROM 98813 TO 98.813 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 276.8533 3481.8468 3772.4339 2016.1377 -34.2444 -690.0462 0.0000 29089.0894 0.0000 37912.0706 0.0000 37912.0706 37912.0706 0.0000 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 298.0536 3482.4198 3811.7531 2028.8988 -34.2449 -699.2410 0.0000 29086.6423 0.0000 37974.2817 0.0000 37974.2817 37974.2817 0.0000 LINE MINIMIZER BRACKET: DX 0.000559106 0.000559106 DU -16.0916 62.2111 DUDX -98813 41296.9 181099 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 273.9608 3484.0278 3768.8225 2013.2234 -34.2437 -686.9361 0.0000 29089.8151 0.0000 37908.6698 0.0000 37908.6698 37908.6698 0.0000 LINE MINIMIZER BRACKET: DX 0.000394365 0.000164741 DU -19.4924 3.40083 DUDX -98813 -10.661 41296.9 LINE MINIMIZER REDUCING GRADIENT FROM 92491.2 TO 92.4912 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 280.1923 3468.6516 3769.6222 2019.7842 -34.2335 -697.9299 0.0000 29087.0798 0.0000 37893.1667 0.0000 37893.1667 37893.1667 0.0000 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 307.1900 3465.8351 3807.5291 2030.6512 -34.2213 -706.7915 0.0000 29084.3712 0.0000 37954.5639 0.0000 37954.5639 37954.5639 0.0000 LINE MINIMIZER BRACKET: DX 0.000580356 0.000580356 DU -15.503 61.3971 DUDX -92491.2 39339.4 172335 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 276.1914 3471.9113 3765.5180 2017.3838 -34.2367 -694.8824 0.0000 29087.8916 0.0000 37889.7769 0.0000 37889.7769 37889.7769 0.0000 LINE MINIMIZER BRACKET: DX 0.000407532 0.000172824 DU -18.8929 3.38984 DUDX -92491.2 -88.2153 39339.4 LINE MINIMIZER REDUCING GRADIENT FROM 83312.6 TO 83.3126 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 280.4778 3456.5799 3769.1713 2025.7880 -34.2340 -706.9882 0.0000 29084.7952 0.0000 37875.5900 0.0000 37875.5900 37875.5900 0.0000 PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490 304.6022 3453.1418 3812.0926 2037.7619 -34.2297 -717.0030 0.0000 29081.7266 0.0000 37938.0925 0.0000 37938.0925 37938.0925 0.0000 LINE MINIMIZER BRACKET: DX 0.000635395 0.000635395 DU -14.1869 62.5025 DUDX -83312.6 38359.3 158028 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 276.9771 3460.1402 3763.7139 2022.7457 -34.2350 -703.3881 0.0000 29085.7709 0.0000 37871.7247 0.0000 37871.7247 37871.7247 0.0000 LINE MINIMIZER BRACKET: DX 0.000434583 0.000200812 DU -18.0522 3.86533 DUDX -83312.6 104.885 38359.3 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 276.4803 3461.0670 3763.0534 2022.1343 -34.2352 -702.5816 0.0000 29085.9824 0.0000 37871.9005 0.0000 37871.9005 37871.9005 0.0000 LINE MINIMIZER BRACKET: DX 4.34583e-05 0.000200812 DU -0.175848 3.86533 DUDX -8200.25 104.885 38359.3 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 276.9233 3460.2304 3763.6395 2022.6838 -34.2351 -703.3079 0.0000 29085.7919 0.0000 37871.7259 0.0000 37871.7259 37871.7259 0.0000 LINE MINIMIZER BRACKET: DX 4.34583e-06 0.000200812 DU -0.00123725 3.86533 DUDX -725.22 104.885 38359.3 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 276.9698 3460.1523 3763.7038 2022.7374 -34.2350 -703.3773 0.0000 29085.7736 0.0000 37871.7245 0.0000 37871.7245 37871.7245 0.0000 LINE MINIMIZER BRACKET: DX 3.76083e-06 5.85002e-07 DU -0.00138412 0.000146869 DUDX -725.22 -6.85171 104.885 LINE MINIMIZER REDUCING GRADIENT FROM 80770 TO 80.77 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 282.0424 3452.1626 3762.9616 2030.9342 -34.2468 -715.7008 0.0000 29082.2494 0.0000 37860.4027 0.0000 37860.4027 37860.4027 0.0000 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 309.9363 3456.5815 3802.0507 2044.3629 -34.2557 -725.9380 0.0000 29078.7549 0.0000 37931.4926 0.0000 37931.4926 37931.4926 0.0000 LINE MINIMIZER BRACKET: DX 0.000650014 0.000650014 DU -11.3218 71.0899 DUDX -80770 46000.9 172611 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 277.5488 3453.6203 3758.6471 2027.3570 -34.2429 -711.4716 0.0000 29083.5242 0.0000 37854.9831 0.0000 37854.9831 37854.9831 0.0000 LINE MINIMIZER BRACKET: DX 0.000414269 0.000235744 DU -16.7414 5.41962 DUDX -80770 -18.3056 46000.9 LINE MINIMIZER REDUCING GRADIENT FROM 74775.5 TO 74.7755 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 282.5928 3441.2635 3761.2725 2039.3916 -34.2443 -725.6717 0.0000 29079.5786 0.0000 37844.1831 0.0000 37844.1831 37844.1831 0.0000 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 307.2730 3440.8978 3808.2859 2056.6474 -34.2436 -737.4646 0.0000 29075.6676 0.0000 37917.0636 0.0000 37917.0636 37917.0636 0.0000 LINE MINIMIZER BRACKET: DX 0.000710485 0.000710485 DU -10.8 72.8805 DUDX -74775.5 44054.7 160718 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0199246 s/step 0.230608 days/ns 89.8984 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 278.4211 3444.4565 3755.0345 2034.3078 -34.2440 -720.6729 0.0000 29081.0413 0.0000 37838.3443 0.0000 37838.3443 37838.3443 0.0000 LINE MINIMIZER BRACKET: DX 0.000446373 0.000264112 DU -16.6388 5.83881 DUDX -74775.5 110.033 44054.7 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 277.9841 3445.1599 3754.5922 2033.5199 -34.2440 -719.7953 0.0000 29081.2890 0.0000 37838.5058 0.0000 37838.5058 37838.5058 0.0000 LINE MINIMIZER BRACKET: DX 4.46373e-05 0.000264112 DU -0.161457 5.83881 DUDX -7346.17 110.033 44054.7 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 278.3739 3444.5247 3754.9823 2034.2281 -34.2440 -720.5855 0.0000 29081.0661 0.0000 37838.3455 0.0000 37838.3455 37838.3455 0.0000 LINE MINIMIZER BRACKET: DX 4.46373e-06 0.000264112 DU -0.00122631 5.83881 DUDX -635.219 110.033 44054.7 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 278.4143 3444.4662 3755.0269 2034.2964 -34.2440 -720.6604 0.0000 29081.0448 0.0000 37838.3442 0.0000 37838.3442 37838.3442 0.0000 LINE MINIMIZER BRACKET: DX 3.82547e-06 6.38264e-07 DU -0.00129432 6.80057e-05 DUDX -635.219 3.47534 110.033 LINE MINIMIZER REDUCING GRADIENT FROM 83359.7 TO 83.3597 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 283.0835 3431.4650 3756.5575 2044.4578 -34.2494 -734.6925 0.0000 29076.7368 0.0000 37823.3586 0.0000 37823.3586 37823.3586 0.0000 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 306.1195 3432.1507 3798.6099 2059.2950 -34.2528 -746.0822 0.0000 29072.4683 0.0000 37888.3084 0.0000 37888.3084 37888.3084 0.0000 LINE MINIMIZER BRACKET: DX 0.000655948 0.000655948 DU -14.9856 64.9498 DUDX -83359.7 37895.6 160291 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 279.6501 3434.0574 3751.7711 2040.7819 -34.2480 -730.5976 0.0000 29078.0765 0.0000 37819.4914 0.0000 37819.4914 37819.4914 0.0000 LINE MINIMIZER BRACKET: DX 0.00045133 0.000204618 DU -18.8528 3.86717 DUDX -83359.7 -76.3617 37895.6 LINE MINIMIZER REDUCING GRADIENT FROM 79807.1 TO 79.8071 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 283.3772 3421.5636 3754.8764 2052.1351 -34.2448 -744.5179 0.0000 29073.5238 0.0000 37806.7133 0.0000 37806.7133 37806.7133 0.0000 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 308.8962 3426.0262 3798.6431 2069.3728 -34.2402 -755.5602 0.0000 29069.0115 0.0000 37882.1494 0.0000 37882.1494 37882.1494 0.0000 LINE MINIMIZER BRACKET: DX 0.000710857 0.000710857 DU -12.7782 75.4361 DUDX -79807.1 43958.3 168410 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 279.5718 3424.0565 3749.1254 2047.4366 -34.2461 -739.9044 0.0000 29075.1349 0.0000 37801.1747 0.0000 37801.1747 37801.1747 0.0000 LINE MINIMIZER BRACKET: DX 0.000458588 0.000252269 DU -18.3167 5.53857 DUDX -79807.1 -34.4865 43958.3 LINE MINIMIZER REDUCING GRADIENT FROM 76223.8 TO 76.2238 PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 510 283.3296 3421.1154 3755.5198 2052.9010 -34.2450 -753.8541 0.0000 29070.1545 0.0000 37794.9211 0.0000 37794.9211 37794.9211 0.0000 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 311.9804 3437.0222 3812.7684 2065.0366 -34.2419 -764.8621 0.0000 29065.2248 0.0000 37892.9284 0.0000 37892.9284 37892.9284 0.0000 LINE MINIMIZER BRACKET: DX 0.000769285 0.000769285 DU -6.25357 98.0073 DUDX -76223.8 59805.9 194826 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 278.6130 3420.0916 3746.3817 2049.6734 -34.2457 -748.0727 0.0000 29072.3406 0.0000 37784.7819 0.0000 37784.7819 37784.7819 0.0000 LINE MINIMIZER BRACKET: DX 0.000430669 0.000338616 DU -16.3928 10.1392 DUDX -76223.8 47.6126 59805.9 LINE MINIMIZER REDUCING GRADIENT FROM 69649.5 TO 69.6495 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 286.3815 3418.0340 3762.1152 2056.9771 -34.2358 -763.1107 0.0000 29066.6983 0.0000 37792.8597 0.0000 37792.8597 37792.8597 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000898333 DU 0 8.07777 DUDX -69649.5 -69649.5 87673 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 278.1291 3416.4804 3743.9165 2051.9707 -34.2419 -755.1695 0.0000 29069.8343 0.0000 37770.9197 0.0000 37770.9197 37770.9197 0.0000 LINE MINIMIZER BRACKET: DX 0.000397808 0.000500525 DU -13.8622 21.94 DUDX -69649.5 -15.8632 87673 LINE MINIMIZER REDUCING GRADIENT FROM 69911.9 TO 69.9119 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 290.7280 3411.6830 3755.8832 2059.7434 -34.2235 -769.8172 0.0000 29063.6173 0.0000 37777.6141 0.0000 37777.6141 37777.6141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000906034 DU 0 6.69444 DUDX -69911.9 -69911.9 84493 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 279.6260 3411.2599 3740.5595 2054.6263 -34.2340 -762.2373 0.0000 29067.0153 0.0000 37756.6157 0.0000 37756.6157 37756.6157 0.0000 LINE MINIMIZER BRACKET: DX 0.000409716 0.000496318 DU -14.304 20.9984 DUDX -69911.9 57.5551 84493 LINE MINIMIZER REDUCING GRADIENT FROM 67558.5 TO 67.5585 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 293.1967 3405.4913 3759.6562 2056.5069 -34.2214 -776.6010 0.0000 29060.3789 0.0000 37764.4076 0.0000 37764.4076 37764.4076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000943944 DU 0 7.79196 DUDX -67558.5 -67558.5 83634.8 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 281.8189 3405.8169 3739.5611 2054.4999 -34.2287 -769.0707 0.0000 29064.0501 0.0000 37742.4475 0.0000 37742.4475 37742.4475 0.0000 LINE MINIMIZER BRACKET: DX 0.000420583 0.000523361 DU -14.1682 21.9601 DUDX -67558.5 123.854 83634.8 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 281.3200 3406.1539 3738.9699 2054.4424 -34.2293 -768.4187 0.0000 29064.3459 0.0000 37742.5842 0.0000 37742.5842 37742.5842 0.0000 LINE MINIMIZER BRACKET: DX 4.20583e-05 0.000523361 DU -0.136657 21.9601 DUDX -6627.47 123.854 83634.8 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 281.7662 3405.8486 3739.4951 2054.4935 -34.2288 -769.0058 0.0000 29064.0796 0.0000 37742.4484 0.0000 37742.4484 37742.4484 0.0000 LINE MINIMIZER BRACKET: DX 4.20583e-06 0.000523361 DU -0.000842368 21.9601 DUDX -551.062 123.854 83634.8 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 281.8088 3405.8229 3739.5484 2054.4987 -34.2287 -769.0583 0.0000 29064.0556 0.0000 37742.4474 0.0000 37742.4474 37742.4474 0.0000 LINE MINIMIZER BRACKET: DX 3.4023e-06 8.03523e-07 DU -0.00100018 0.000157811 DUDX -551.062 -5.0848 123.854 LINE MINIMIZER REDUCING GRADIENT FROM 68097 TO 68.097 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 297.7104 3403.2575 3751.8121 2057.0686 -34.2305 -784.0495 0.0000 29056.7547 0.0000 37748.3233 0.0000 37748.3233 37748.3233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000969988 DU 0 5.87593 DUDX -68097 -68097 80054.9 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 284.1264 3401.5109 3737.0279 2054.5941 -34.2299 -776.4257 0.0000 29060.6944 0.0000 37727.2981 0.0000 37727.2981 37727.2981 0.0000 LINE MINIMIZER BRACKET: DX 0.000445375 0.000524614 DU -15.1493 21.0252 DUDX -68097 43.745 80054.9 LINE MINIMIZER REDUCING GRADIENT FROM 65843.5 TO 65.8435 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 299.6902 3408.6447 3768.5318 2056.4051 -34.2049 -792.3874 0.0000 29052.2168 0.0000 37758.8963 0.0000 37758.8963 37758.8963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111396 DU 0 31.5982 DUDX -65843.5 -65843.5 122351 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 284.8176 3400.3545 3734.4489 2053.9551 -34.2215 -782.5838 0.0000 29057.7218 0.0000 37714.4924 0.0000 37714.4924 37714.4924 0.0000 LINE MINIMIZER BRACKET: DX 0.000389276 0.00072468 DU -12.8057 44.4039 DUDX -65843.5 56.8413 122351 LINE MINIMIZER REDUCING GRADIENT FROM 65527.1 TO 65.5271 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 307.0985 3401.6958 3750.7063 2062.6659 -34.1502 -799.2245 0.0000 29047.4988 0.0000 37736.2905 0.0000 37736.2905 37736.2905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126327 DU 0 21.7981 DUDX -65527.1 -65527.1 100012 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 286.3195 3395.8737 3730.2821 2056.0942 -34.1938 -789.9246 0.0000 29053.6613 0.0000 37698.1124 0.0000 37698.1124 37698.1124 0.0000 LINE MINIMIZER BRACKET: DX 0.000499976 0.000763294 DU -16.3801 38.1781 DUDX -65527.1 4.81138 100012 LINE MINIMIZER REDUCING GRADIENT FROM 65686.5 TO 65.6865 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 308.0895 3399.3142 3774.9508 2059.7470 -34.1472 -805.1999 0.0000 29042.9991 0.0000 37745.7535 0.0000 37745.7535 37745.7535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124746 DU 0 47.6411 DUDX -65686.5 -65686.5 141806 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 287.6761 3392.4107 3728.7209 2055.7742 -34.1792 -795.5121 0.0000 29050.2763 0.0000 37685.1668 0.0000 37685.1668 37685.1668 0.0000 LINE MINIMIZER BRACKET: DX 0.000394416 0.000853046 DU -12.9456 60.5867 DUDX -65686.5 57.495 141806 LINE MINIMIZER REDUCING GRADIENT FROM 70265.7 TO 70.2657 PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 530 307.5277 3396.3012 3750.1192 2067.3743 -34.1465 -812.0145 0.0000 29039.1045 0.0000 37714.2659 0.0000 37714.2659 37714.2659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011385 DU 0 29.0991 DUDX -70265.7 -70265.7 121071 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 288.6558 3388.7569 3724.5753 2058.7917 -34.1675 -802.2471 0.0000 29046.1660 0.0000 37670.5312 0.0000 37670.5312 37670.5312 0.0000 LINE MINIMIZER BRACKET: DX 0.000417415 0.000721084 DU -14.6356 43.7347 DUDX -70265.7 101.312 121071 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 288.2302 3388.8574 3724.3630 2058.4249 -34.1686 -801.6094 0.0000 29046.5763 0.0000 37670.6736 0.0000 37670.6736 37670.6736 0.0000 LINE MINIMIZER BRACKET: DX 4.17415e-05 0.000721084 DU -0.142464 43.7347 DUDX -6924.15 101.312 121071 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 288.6100 3388.7643 3724.5478 2058.7544 -34.1676 -802.1837 0.0000 29046.2071 0.0000 37670.5323 0.0000 37670.5323 37670.5323 0.0000 LINE MINIMIZER BRACKET: DX 4.17415e-06 0.000721084 DU -0.00110663 43.7347 DUDX -601.114 101.312 121071 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 288.6494 3388.7579 3724.5714 2058.7866 -34.1675 -802.2383 0.0000 29046.1716 0.0000 37670.5311 0.0000 37670.5311 37670.5311 0.0000 LINE MINIMIZER BRACKET: DX 3.5971e-06 5.77049e-07 DU -0.00115459 4.79669e-05 DUDX -601.114 4.20776 101.312 LINE MINIMIZER REDUCING GRADIENT FROM 58990.4 TO 58.9904 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 304.9185 3389.6206 3744.9597 2074.9537 -34.1457 -818.7229 0.0000 29034.5474 0.0000 37696.1313 0.0000 37696.1313 37696.1313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131394 DU 0 25.6002 DUDX -58990.4 -58990.4 98291.1 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 288.3068 3384.5198 3720.8389 2063.6055 -34.1593 -808.9757 0.0000 29041.7881 0.0000 37655.9241 0.0000 37655.9241 37655.9241 0.0000 LINE MINIMIZER BRACKET: DX 0.000493855 0.00082008 DU -14.6071 40.2073 DUDX -58990.4 -112.988 98291.1 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 289.0022 3384.3460 3721.5443 2064.5517 -34.1580 -810.0312 0.0000 29041.0619 0.0000 37656.3169 0.0000 37656.3169 37656.3169 0.0000 LINE MINIMIZER BRACKET: DX 0.000493855 8.2008e-05 DU -14.6071 0.392823 DUDX -58990.4 -112.988 9693.69 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 288.3667 3384.4956 3720.8924 2063.6983 -34.1592 -809.0821 0.0000 29041.7155 0.0000 37655.9272 0.0000 37655.9272 37655.9272 0.0000 LINE MINIMIZER BRACKET: DX 0.000493855 8.2008e-06 DU -14.6071 0.00314978 DUDX -58990.4 -112.988 867.305 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 288.3135 3384.5170 3720.8448 2063.6160 -34.1593 -808.9878 0.0000 29041.7799 0.0000 37655.9241 0.0000 37655.9241 37655.9241 0.0000 LINE MINIMIZER BRACKET: DX 9.32054e-07 7.26875e-06 DU -5.42289e-06 0.0031552 DUDX -112.988 -1.57807 867.305 LINE MINIMIZER REDUCING GRADIENT FROM 64889 TO 64.889 PRESSURE: 540 0 0 0 0 0 0 0 0 0 GPRESSURE: 540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 540 311.5062 3380.5212 3745.8330 2084.1472 -34.1145 -826.4706 0.0000 29029.9496 0.0000 37691.3723 0.0000 37691.3723 37691.3723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115033 DU 0 35.4482 DUDX -64889 -64889 126204 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 289.7088 3379.5428 3716.6108 2069.2110 -34.1444 -815.3892 0.0000 29037.7565 0.0000 37643.2963 0.0000 37643.2963 37643.2963 0.0000 LINE MINIMIZER BRACKET: DX 0.000389968 0.000760359 DU -12.6277 48.076 DUDX -64889 98.9097 126204 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 289.2716 3379.8735 3716.4440 2068.5885 -34.1459 -814.7710 0.0000 29038.1583 0.0000 37643.4191 0.0000 37643.4191 37643.4191 0.0000 LINE MINIMIZER BRACKET: DX 3.89968e-05 0.000760359 DU -0.122741 48.076 DUDX -6391.92 98.9097 126204 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 289.6621 3379.5742 3716.5883 2069.1481 -34.1446 -815.3276 0.0000 29037.7967 0.0000 37643.2972 0.0000 37643.2972 37643.2972 0.0000 LINE MINIMIZER BRACKET: DX 3.89968e-06 0.000760359 DU -0.000932989 48.076 DUDX -550.083 98.9097 126204 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 289.7019 3379.5474 3716.6075 2069.2017 -34.1444 -815.3802 0.0000 29037.7624 0.0000 37643.2963 0.0000 37643.2963 37643.2963 0.0000 LINE MINIMIZER BRACKET: DX 3.32936e-06 5.7032e-07 DU -0.00093377 7.81023e-07 DUDX -550.083 3.99736 98.9097 LINE MINIMIZER REDUCING GRADIENT FROM 63561.5 TO 63.5615 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 313.5629 3374.6797 3741.7441 2078.0559 -34.1302 -829.7101 0.0000 29026.1081 0.0000 37670.3104 0.0000 37670.3104 37670.3104 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112543 DU 0 27.0141 DUDX -63561.5 -63561.5 110578 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 292.7653 3374.5936 3713.4322 2071.2239 -34.1397 -820.9904 0.0000 29033.5197 0.0000 37630.4046 0.0000 37630.4046 37630.4046 0.0000 LINE MINIMIZER BRACKET: DX 0.000408465 0.000716969 DU -12.8917 39.9058 DUDX -63561.5 319.591 110578 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 292.1730 3374.9261 3713.1095 2070.9599 -34.1402 -820.4503 0.0000 29033.9434 0.0000 37630.5213 0.0000 37630.5213 37630.5213 0.0000 LINE MINIMIZER BRACKET: DX 4.08465e-05 0.000716969 DU -0.116749 39.9058 DUDX -6036.24 319.591 110578 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 292.7032 3374.6252 3713.3936 2071.1968 -34.1398 -820.9366 0.0000 29033.5621 0.0000 37630.4046 0.0000 37630.4046 37630.4046 0.0000 LINE MINIMIZER BRACKET: DX 4.08465e-06 0.000716969 DU -9.42897e-06 39.9058 DUDX -315.659 319.591 110578 LINE MINIMIZER REDUCING GRADIENT FROM 70770.5 TO 70.7705 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 301.2005 3357.6121 3714.8217 2085.7319 -34.1357 -838.8949 0.0000 29021.7681 0.0000 37608.1037 0.0000 37608.1037 37608.1037 0.0000 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 550 332.8210 3357.8628 3761.2614 2105.7858 -34.1298 -854.0617 0.0000 29010.0762 0.0000 37679.6158 0.0000 37679.6158 37679.6158 0.0000 LINE MINIMIZER BRACKET: DX 0.000982254 0.000982254 DU -22.3009 71.5121 DUDX -70770.5 25210.7 120262 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 296.7376 3360.4192 3710.0273 2081.3683 -34.1370 -834.4382 0.0000 29024.8610 0.0000 37604.8382 0.0000 37604.8382 37604.8382 0.0000 LINE MINIMIZER BRACKET: DX 0.000723843 0.000258412 DU -25.5664 3.26549 DUDX -70770.5 50.0464 25210.7 LINE MINIMIZER REDUCING GRADIENT FROM 147962 TO 147.962 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 297.1326 3352.3081 3715.7309 2089.4213 -34.1446 -849.3713 0.0000 29013.0170 0.0000 37584.0940 0.0000 37584.0940 37584.0940 0.0000 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 322.6698 3359.2357 3821.2034 2106.1253 -34.1497 -861.3915 0.0000 29001.2853 0.0000 37714.9783 0.0000 37714.9783 37714.9783 0.0000 LINE MINIMIZER BRACKET: DX 0.000649312 0.000649312 DU -20.7443 130.884 DUDX -147962 84727.9 318188 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 294.0812 3353.5160 3702.1504 2085.5015 -34.1421 -844.2804 0.0000 29017.3046 0.0000 37574.1312 0.0000 37574.1312 37574.1312 0.0000 LINE MINIMIZER BRACKET: DX 0.000413553 0.000235759 DU -30.707 9.96278 DUDX -147962 -182.414 84727.9 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 294.2374 3353.3061 3702.9149 2085.8422 -34.1424 -844.8066 0.0000 29016.8753 0.0000 37574.2269 0.0000 37574.2269 37574.2269 0.0000 LINE MINIMIZER BRACKET: DX 0.000413553 2.35759e-05 DU -30.707 0.0956979 DUDX -147962 -182.414 8297.92 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 294.0954 3353.4941 3702.2209 2085.5350 -34.1422 -844.3332 0.0000 29017.2618 0.0000 37574.1318 0.0000 37574.1318 37574.1318 0.0000 LINE MINIMIZER BRACKET: DX 0.000413553 2.35759e-06 DU -30.707 0.000662401 DUDX -147962 -182.414 665.434 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 294.0840 3353.5117 3702.1642 2085.5081 -34.1422 -844.2908 0.0000 29017.2962 0.0000 37574.1311 0.0000 37574.1311 37574.1311 0.0000 LINE MINIMIZER BRACKET: DX 4.64046e-07 1.89355e-06 DU -5.34006e-05 0.000715802 DUDX -182.414 -15.5352 665.434 LINE MINIMIZER REDUCING GRADIENT FROM 165081 TO 165.081 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 302.2933 3334.1253 3702.3744 2108.3034 -34.1567 -861.3366 0.0000 29005.1807 0.0000 37556.7839 0.0000 37556.7839 37556.7839 0.0000 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 341.7083 3331.5632 3797.2277 2140.8665 -34.1687 -875.5822 0.0000 28993.1735 0.0000 37694.7883 0.0000 37694.7883 37694.7883 0.0000 LINE MINIMIZER BRACKET: DX 0.000581425 0.000581425 DU -17.3472 138.004 DUDX -165081 104740 368845 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 295.3988 3339.6818 3690.8301 2098.2794 -34.1513 -855.0294 0.0000 29009.8826 0.0000 37544.8919 0.0000 37544.8919 37544.8919 0.0000 LINE MINIMIZER BRACKET: DX 0.000355164 0.000226261 DU -29.2392 11.892 DUDX -165081 242.518 104740 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 294.7445 3340.7844 3690.3367 2096.8398 -34.1505 -854.0014 0.0000 29010.6222 0.0000 37545.1757 0.0000 37545.1757 37545.1757 0.0000 LINE MINIMIZER BRACKET: DX 3.55164e-05 0.000226261 DU -0.283851 11.892 DUDX -16230.5 242.518 104740 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 295.3281 3339.7892 3690.7645 2098.1338 -34.1512 -854.9271 0.0000 29009.9566 0.0000 37544.8940 0.0000 37544.8940 37544.8940 0.0000 LINE MINIMIZER BRACKET: DX 3.55164e-06 0.000226261 DU -0.0020706 11.892 DUDX -1404.02 242.518 104740 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 295.3883 3339.6975 3690.8202 2098.2580 -34.1513 -855.0144 0.0000 29009.8935 0.0000 37544.8918 0.0000 37544.8918 37544.8918 0.0000 LINE MINIMIZER BRACKET: DX 3.02995e-06 5.21697e-07 DU -0.00213839 6.77868e-05 DUDX -1404.02 0.67133 242.518 LINE MINIMIZER REDUCING GRADIENT FROM 118673 TO 118.673 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 294.8695 3323.9037 3701.5807 2100.4125 -34.1721 -869.3347 0.0000 28997.6607 0.0000 37514.9203 0.0000 37514.9203 37514.9203 0.0000 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 320.9219 3324.5261 3791.7613 2109.8976 -34.1908 -881.0131 0.0000 28985.5362 0.0000 37617.4392 0.0000 37617.4392 37617.4392 0.0000 LINE MINIMIZER BRACKET: DX 0.000807006 0.000807006 DU -29.9715 102.519 DUDX -118673 44807.2 209296 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 292.3919 3326.5909 3690.7602 2099.0961 -34.1666 -865.6767 0.0000 29000.9943 0.0000 37509.9901 0.0000 37509.9901 37509.9901 0.0000 LINE MINIMIZER BRACKET: DX 0.000586376 0.00022063 DU -34.9017 4.93022 DUDX -118673 -102.659 44807.2 LINE MINIMIZER REDUCING GRADIENT FROM 189637 TO 189.637 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 303.7684 3309.6733 3694.4816 2113.7198 -34.1865 -882.8451 0.0000 28988.5268 0.0000 37493.1384 0.0000 37493.1384 37493.1384 0.0000 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 345.1948 3312.0519 3803.3704 2137.1914 -34.2041 -897.1710 0.0000 28976.1680 0.0000 37642.6015 0.0000 37642.6015 37642.6015 0.0000 LINE MINIMIZER BRACKET: DX 0.000535364 0.000535364 DU -16.8518 149.463 DUDX -189637 125481 431101 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 295.6699 3314.1311 3680.0244 2106.8122 -34.1788 -876.3169 0.0000 28993.4975 0.0000 37479.6395 0.0000 37479.6395 37479.6395 0.0000 LINE MINIMIZER BRACKET: DX 0.000321365 0.000214 DU -30.3506 13.4988 DUDX -189637 428.651 125481 PRESSURE: 570 0 0 0 0 0 0 0 0 0 GPRESSURE: 570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 570 294.8640 3315.0660 3679.3322 2105.8971 -34.1776 -875.2978 0.0000 28994.2454 0.0000 37479.9294 0.0000 37479.9294 37479.9294 0.0000 LINE MINIMIZER BRACKET: DX 3.21365e-05 0.000214 DU -0.289814 13.4988 DUDX -18472.7 428.651 125481 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 295.5845 3314.2215 3679.9376 2106.7193 -34.1787 -876.2154 0.0000 28993.5724 0.0000 37479.6413 0.0000 37479.6413 37479.6413 0.0000 LINE MINIMIZER BRACKET: DX 3.21365e-06 0.000214 DU -0.00171555 13.4988 DUDX -1460.15 428.651 125481 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 295.6508 3314.1512 3680.0047 2106.7915 -34.1788 -876.2943 0.0000 28993.5142 0.0000 37479.6394 0.0000 37479.6394 37479.6394 0.0000 LINE MINIMIZER BRACKET: DX 2.49803e-06 7.15613e-07 DU -0.00186868 0.000153132 DUDX -1460.15 8.08078 428.651 LINE MINIMIZER REDUCING GRADIENT FROM 112867 TO 112.867 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 301.1669 3305.3117 3701.8639 2111.6726 -34.2033 -890.9093 0.0000 28980.7595 0.0000 37475.6620 0.0000 37475.6620 37475.6620 0.0000 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 333.1110 3315.3930 3856.2201 2128.2365 -34.2259 -902.5018 0.0000 28968.1174 0.0000 37664.3502 0.0000 37664.3502 37664.3502 0.0000 LINE MINIMIZER BRACKET: DX 0.000888437 0.000888437 DU -3.97736 188.688 DUDX -112867 104246 320001 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 295.2884 3307.1763 3674.7310 2107.8739 -34.1918 -884.2717 0.0000 28986.8604 0.0000 37453.4666 0.0000 37453.4666 37453.4666 0.0000 LINE MINIMIZER BRACKET: DX 0.00046251 0.000425927 DU -26.1728 22.1954 DUDX -112867 -61.1893 104246 LINE MINIMIZER REDUCING GRADIENT FROM 145888 TO 145.888 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 302.6850 3293.5244 3680.2212 2117.7692 -34.2098 -900.6325 0.0000 28973.7029 0.0000 37433.0604 0.0000 37433.0604 37433.0604 0.0000 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 338.5682 3299.5656 3780.7149 2136.1070 -34.2257 -914.0920 0.0000 28960.6564 0.0000 37567.2945 0.0000 37567.2945 37567.2945 0.0000 LINE MINIMIZER BRACKET: DX 0.000682311 0.000682311 DU -20.4062 134.234 DUDX -145888 84921.6 306997 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 296.6728 3296.2805 3666.7526 2113.1218 -34.2033 -894.9136 0.0000 28978.5556 0.0000 37422.2664 0.0000 37422.2664 37422.2664 0.0000 LINE MINIMIZER BRACKET: DX 0.00043001 0.000252301 DU -31.2002 10.794 DUDX -145888 437.411 84921.6 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 296.0331 3297.0185 3665.7806 2112.4453 -34.2022 -893.8998 0.0000 28979.3841 0.0000 37422.5596 0.0000 37422.5596 37422.5596 0.0000 LINE MINIMIZER BRACKET: DX 4.3001e-05 0.000252301 DU -0.293201 10.794 DUDX -14080.6 437.411 84921.6 PRESSURE: 580 0 0 0 0 0 0 0 0 0 GPRESSURE: 580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 580 296.6038 3296.3508 3666.6380 2113.0526 -34.2032 -894.8127 0.0000 28978.6385 0.0000 37422.2677 0.0000 37422.2677 37422.2677 0.0000 LINE MINIMIZER BRACKET: DX 4.3001e-06 0.000252301 DU -0.00132758 10.794 DUDX -1012.91 437.411 84921.6 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 296.6524 3296.3010 3666.7186 2113.1015 -34.2033 -894.8840 0.0000 28978.5799 0.0000 37422.2661 0.0000 37422.2661 37422.2661 0.0000 LINE MINIMIZER BRACKET: DX 3.03968e-06 1.26042e-06 DU -0.00157503 0.000247444 DUDX -1012.91 12.3355 437.411 LINE MINIMIZER REDUCING GRADIENT FROM 161361 TO 161.361 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 301.1961 3283.8698 3673.6459 2109.0405 -34.2504 -907.5375 0.0000 28965.2614 0.0000 37391.2258 0.0000 37391.2258 37391.2258 0.0000 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 325.0860 3287.7607 3769.2384 2113.8027 -34.2940 -916.9603 0.0000 28952.0570 0.0000 37496.6905 0.0000 37496.6905 37496.6905 0.0000 LINE MINIMIZER BRACKET: DX 0.000614736 0.000614736 DU -31.0403 105.465 DUDX -161361 60761.5 281841 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 298.0536 3285.6417 3662.9125 2109.2693 -34.2379 -904.3971 0.0000 28968.8873 0.0000 37386.1294 0.0000 37386.1294 37386.1294 0.0000 LINE MINIMIZER BRACKET: DX 0.000446868 0.000167867 DU -36.1368 5.09647 DUDX -161361 -55.3273 60761.5 LINE MINIMIZER REDUCING GRADIENT FROM 158946 TO 158.946 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 301.2418 3275.5165 3670.7134 2111.7720 -34.2659 -917.5440 0.0000 28955.2674 0.0000 37362.7013 0.0000 37362.7013 37362.7013 0.0000 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 328.8796 3283.3005 3772.5173 2123.1661 -34.2899 -927.3348 0.0000 28941.7711 0.0000 37488.0098 0.0000 37488.0098 37488.0098 0.0000 LINE MINIMIZER BRACKET: DX 0.000625973 0.000625973 DU -23.428 125.308 DUDX -158946 82869.3 315978 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 297.4221 3276.9886 3657.0865 2109.9003 -34.2567 -913.3867 0.0000 28959.9453 0.0000 37353.6993 0.0000 37353.6993 37353.6993 0.0000 LINE MINIMIZER BRACKET: DX 0.000410363 0.00021561 DU -32.43 9.00198 DUDX -158946 456.808 82869.3 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 297.0203 3277.5090 3655.7800 2109.6640 -34.2549 -912.5510 0.0000 28960.8372 0.0000 37354.0047 0.0000 37354.0047 37354.0047 0.0000 LINE MINIMIZER BRACKET: DX 4.10363e-05 0.00021561 DU -0.305373 9.00198 DUDX -15346.6 456.808 82869.3 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 297.3772 3277.0372 3656.9372 2109.8749 -34.2565 -913.3038 0.0000 28960.0343 0.0000 37353.7006 0.0000 37353.7006 37353.7006 0.0000 LINE MINIMIZER BRACKET: DX 4.10363e-06 0.00021561 DU -0.00128263 9.00198 DUDX -1121.88 456.808 82869.3 PRESSURE: 590 0 0 0 0 0 0 0 0 0 GPRESSURE: 590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 590 297.4086 3277.0030 3657.0417 2109.8927 -34.2566 -913.3621 0.0000 28959.9717 0.0000 37353.6991 0.0000 37353.6991 37353.6991 0.0000 LINE MINIMIZER BRACKET: DX 2.88538e-06 1.21826e-06 DU -0.00154111 0.00025848 DUDX -1121.88 -11.822 456.808 LINE MINIMIZER REDUCING GRADIENT FROM 169002 TO 169.002 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 302.4406 3272.3151 3658.7123 2113.1074 -34.2742 -925.0386 0.0000 28946.1161 0.0000 37333.3787 0.0000 37333.3787 37333.3787 0.0000 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 332.2905 3285.5476 3763.3755 2126.0722 -34.2868 -933.1057 0.0000 28932.3922 0.0000 37472.2854 0.0000 37472.2854 37472.2854 0.0000 LINE MINIMIZER BRACKET: DX 0.000591455 0.000591455 DU -20.3204 138.907 DUDX -169002 100743 368077 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 297.6940 3271.9690 3645.9389 2110.7706 -34.2682 -921.0977 0.0000 28951.2669 0.0000 37322.2735 0.0000 37322.2735 37322.2735 0.0000 LINE MINIMIZER BRACKET: DX 0.000370933 0.000220522 DU -31.4255 11.1052 DUDX -169002 -84.5878 100743 LINE MINIMIZER REDUCING GRADIENT FROM 131094 TO 131.094 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 302.5283 3263.3196 3661.3274 2114.5235 -34.2775 -932.4576 0.0000 28937.1371 0.0000 37312.1009 0.0000 37312.1009 37312.1009 0.0000 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 339.7864 3275.1894 3786.5015 2128.8766 -34.2820 -940.0109 0.0000 28923.1378 0.0000 37479.1989 0.0000 37479.1989 37479.1989 0.0000 LINE MINIMIZER BRACKET: DX 0.000768356 0.000768356 DU -10.1727 167.098 DUDX -131094 103544 329876 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 296.3861 3264.6372 3640.5601 2111.5509 -34.2739 -927.8822 0.0000 28943.3853 0.0000 37294.3635 0.0000 37294.3635 37294.3635 0.0000 LINE MINIMIZER BRACKET: DX 0.000427732 0.000340624 DU -27.91 17.7373 DUDX -131094 343.571 103544 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 296.0643 3265.0864 3639.5096 2111.3251 -34.2734 -927.2555 0.0000 28944.1717 0.0000 37294.6282 0.0000 37294.6282 37294.6282 0.0000 LINE MINIMIZER BRACKET: DX 4.27732e-05 0.000340624 DU -0.264653 17.7373 DUDX -12721.2 343.571 103544 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 296.3494 3264.6793 3640.4393 2111.5269 -34.2739 -927.8200 0.0000 28943.4639 0.0000 37294.3648 0.0000 37294.3648 37294.3648 0.0000 LINE MINIMIZER BRACKET: DX 4.27732e-06 0.000340624 DU -0.00132246 17.7373 DUDX -961.917 343.571 103544 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 296.3763 3264.6482 3640.5280 2111.5446 -34.2739 -927.8658 0.0000 28943.4060 0.0000 37294.3633 0.0000 37294.3633 37294.3633 0.0000 LINE MINIMIZER BRACKET: DX 3.15165e-06 1.12567e-06 DU -0.00150821 0.000185745 DUDX -961.917 0.0255426 343.571 LINE MINIMIZER REDUCING GRADIENT FROM 127834 TO 127.834 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0198073 s/step 0.229251 days/ns 89.8984 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 305.7453 3266.6702 3674.2861 2103.6413 -34.3163 -937.9206 0.0000 28929.0240 0.0000 37307.1300 0.0000 37307.1300 37307.1300 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000792489 DU 0 12.7667 DUDX -127834 -127834 159852 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 296.1153 3262.8038 3636.6105 2106.3824 -34.2936 -932.8193 0.0000 28937.0032 0.0000 37271.8023 0.0000 37271.8023 37271.8023 0.0000 LINE MINIMIZER BRACKET: DX 0.000351898 0.000440591 DU -22.561 35.3277 DUDX -127834 -1.30143 159852 LINE MINIMIZER REDUCING GRADIENT FROM 106007 TO 106.007 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 308.3978 3261.4541 3671.7182 2110.3135 -34.3004 -944.2037 0.0000 28922.4165 0.0000 37295.7960 0.0000 37295.7960 37295.7960 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000957203 DU 0 23.9937 DUDX -106007 -106007 154131 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 296.1620 3259.2829 3631.0406 2106.0830 -34.2969 -937.9191 0.0000 28931.0882 0.0000 37251.4407 0.0000 37251.4407 37251.4407 0.0000 LINE MINIMIZER BRACKET: DX 0.000387074 0.000570129 DU -20.3616 44.3553 DUDX -106007 611.711 154131 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 295.8566 3259.4534 3630.3714 2105.9979 -34.2966 -937.4393 0.0000 28931.6787 0.0000 37251.6220 0.0000 37251.6220 37251.6220 0.0000 LINE MINIMIZER BRACKET: DX 3.87074e-05 0.000570129 DU -0.181352 44.3553 DUDX -9986.67 611.711 154131 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 296.1284 3259.2982 3630.9615 2106.0733 -34.2968 -937.8715 0.0000 28931.1472 0.0000 37251.4403 0.0000 37251.4403 37251.4403 0.0000 LINE MINIMIZER BRACKET: DX 3.48366e-05 3.87074e-06 DU -0.181677 0.000325423 DUDX -9986.67 -447.246 611.711 LINE MINIMIZER REDUCING GRADIENT FROM 99916.2 TO 99.9162 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 302.9054 3254.5459 3664.4998 2112.3188 -34.2858 -949.9333 0.0000 28916.2544 0.0000 37266.3051 0.0000 37266.3051 37266.3051 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101395 DU 0 14.8648 DUDX -99916.2 -99916.2 129209 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 294.4800 3254.3025 3626.5880 2107.2374 -34.2926 -943.6436 0.0000 28924.6354 0.0000 37229.3070 0.0000 37229.3070 37229.3070 0.0000 LINE MINIMIZER BRACKET: DX 0.000442108 0.000571845 DU -22.1334 36.9982 DUDX -99916.2 -33.995 129209 LINE MINIMIZER REDUCING GRADIENT FROM 116939 TO 116.939 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 297.0529 3251.6175 3651.7704 2107.2783 -34.2713 -954.2395 0.0000 28909.4750 0.0000 37228.6834 0.0000 37228.6834 37228.6834 0.0000 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 335.4452 3273.4335 3798.1755 2119.4870 -34.2452 -960.3797 0.0000 28894.4694 0.0000 37426.3857 0.0000 37426.3857 37426.3857 0.0000 LINE MINIMIZER BRACKET: DX 0.000862974 0.000862974 DU -0.623595 197.702 DUDX -116939 115032 342196 PRESSURE: 610 0 0 0 0 0 0 0 0 0 GPRESSURE: 610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 610 291.2880 3249.9015 3623.8382 2105.7449 -34.2825 -949.5253 0.0000 28916.9889 0.0000 37203.9538 0.0000 37203.9538 37203.9538 0.0000 LINE MINIMIZER BRACKET: DX 0.00043418 0.000428793 DU -25.3532 24.7296 DUDX -116939 127.569 115032 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 291.1972 3250.0640 3622.7031 2105.7566 -34.2836 -948.9872 0.0000 28917.7518 0.0000 37204.2020 0.0000 37204.2020 37204.2020 0.0000 LINE MINIMIZER BRACKET: DX 4.3418e-05 0.000428793 DU -0.248229 24.7296 DUDX -11563.4 127.569 115032 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 291.2748 3249.9150 3623.7106 2105.7447 -34.2826 -949.4720 0.0000 28917.0652 0.0000 37203.9558 0.0000 37203.9558 37203.9558 0.0000 LINE MINIMIZER BRACKET: DX 4.3418e-06 0.000428793 DU -0.00199744 24.7296 DUDX -1041.18 127.569 115032 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 291.2865 3249.9030 3623.8242 2105.7449 -34.2825 -949.5195 0.0000 28916.9972 0.0000 37203.9537 0.0000 37203.9537 37203.9537 0.0000 LINE MINIMIZER BRACKET: DX 3.87051e-06 4.71292e-07 DU -0.00205256 5.51171e-05 DUDX -1041.18 0.707531 127.569 LINE MINIMIZER REDUCING GRADIENT FROM 118437 TO 118.437 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 296.4195 3251.7800 3656.7880 2110.8699 -34.3236 -959.0691 0.0000 28901.1286 0.0000 37223.5934 0.0000 37223.5934 37223.5934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000868409 DU 0 19.6397 DUDX -118437 -118437 163032 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 288.9355 3247.3176 3618.0270 2106.2191 -34.3005 -954.1220 0.0000 28910.3149 0.0000 37182.3916 0.0000 37182.3916 37182.3916 0.0000 LINE MINIMIZER BRACKET: DX 0.000364586 0.000503823 DU -21.5621 41.2018 DUDX -118437 157.509 163032 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 288.8765 3247.3567 3617.3233 2106.0626 -34.2987 -953.7001 0.0000 28910.9818 0.0000 37182.6020 0.0000 37182.6020 37182.6020 0.0000 LINE MINIMIZER BRACKET: DX 3.64586e-05 0.000503823 DU -0.210368 41.2018 DUDX -11697.1 157.509 163032 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 288.9266 3247.3193 3617.9438 2106.2023 -34.3003 -954.0802 0.0000 28910.3816 0.0000 37182.3932 0.0000 37182.3932 37182.3932 0.0000 LINE MINIMIZER BRACKET: DX 3.64586e-06 0.000503823 DU -0.00160589 41.2018 DUDX -1027.78 157.509 163032 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 288.9343 3247.3178 3618.0159 2106.2169 -34.3005 -954.1165 0.0000 28910.3237 0.0000 37182.3916 0.0000 37182.3916 37182.3916 0.0000 LINE MINIMIZER BRACKET: DX 4.80164e-07 0.000503823 DU -3.98411e-05 41.2018 DUDX 1.40725 157.509 163032 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 288.9355 3247.3176 3618.0270 2106.2191 -34.3005 -954.1220 0.0000 28910.3149 0.0000 37182.3916 0.0000 37182.3916 37182.3916 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 94038.5 TO 94.0385 PRESSURE: 620 0 0 0 0 0 0 0 0 0 GPRESSURE: 620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 620 297.3819 3241.7110 3662.0751 2115.1749 -34.3374 -962.8827 0.0000 28893.8974 0.0000 37213.0202 0.0000 37213.0202 37213.0202 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109865 DU 0 30.6286 DUDX -94038.5 -94038.5 148779 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 286.8888 3241.8448 3614.5349 2107.6994 -34.3154 -958.0844 0.0000 28903.9636 0.0000 37162.5318 0.0000 37162.5318 37162.5318 0.0000 LINE MINIMIZER BRACKET: DX 0.000423712 0.000674937 DU -19.8598 50.4884 DUDX -94038.5 276.095 148779 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 286.7932 3242.2050 3613.7190 2107.4397 -34.3140 -957.7210 0.0000 28904.5976 0.0000 37162.7196 0.0000 37162.7196 37162.7196 0.0000 LINE MINIMIZER BRACKET: DX 4.23712e-05 0.000674937 DU -0.187803 50.4884 DUDX -9142.33 276.095 148779 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 286.8763 3241.8790 3614.4417 2107.6723 -34.3153 -958.0483 0.0000 28904.0270 0.0000 37162.5326 0.0000 37162.5326 37162.5326 0.0000 LINE MINIMIZER BRACKET: DX 4.23712e-06 0.000674937 DU -0.000838306 50.4884 DUDX -665.459 276.095 148779 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 286.8851 3241.8547 3614.5075 2107.6915 -34.3154 -958.0739 0.0000 28903.9819 0.0000 37162.5315 0.0000 37162.5315 37162.5315 0.0000 LINE MINIMIZER BRACKET: DX 3.00296e-06 1.23417e-06 DU -0.00108504 0.000246733 DUDX -665.459 1.85129 276.095 LINE MINIMIZER REDUCING GRADIENT FROM 95014.3 TO 95.0143 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 300.8991 3235.3809 3652.7945 2111.1549 -34.3187 -966.2390 0.0000 28887.7625 0.0000 37187.4342 0.0000 37187.4342 37187.4342 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104776 DU 0 24.9027 DUDX -95014.3 -95014.3 141575 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 287.1633 3235.9381 3610.9012 2107.4444 -34.3175 -961.9122 0.0000 28897.4752 0.0000 37142.6926 0.0000 37142.6926 37142.6926 0.0000 LINE MINIMIZER BRACKET: DX 0.000419054 0.000628704 DU -19.8389 44.7416 DUDX -95014.3 272.987 141575 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 286.8161 3236.3302 3610.1181 2107.3709 -34.3173 -961.5625 0.0000 28898.1247 0.0000 37142.8803 0.0000 37142.8803 37142.8803 0.0000 LINE MINIMIZER BRACKET: DX 4.19054e-05 0.000628704 DU -0.187705 44.7416 DUDX -9234.18 272.987 141575 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 287.1254 3235.9754 3610.8115 2107.4360 -34.3175 -961.8776 0.0000 28897.5401 0.0000 37142.6934 0.0000 37142.6934 37142.6934 0.0000 LINE MINIMIZER BRACKET: DX 4.19054e-06 0.000628704 DU -0.000780109 44.7416 DUDX -677.404 272.987 141575 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 287.1520 3235.9492 3610.8743 2107.4419 -34.3175 -961.9019 0.0000 28897.4944 0.0000 37142.6923 0.0000 37142.6923 37142.6923 0.0000 LINE MINIMIZER BRACKET: DX 2.94479e-06 1.24575e-06 DU -0.00104995 0.000269838 DUDX -677.404 -9.53322 272.987 LINE MINIMIZER REDUCING GRADIENT FROM 96230.5 TO 96.2305 PRESSURE: 630 0 0 0 0 0 0 0 0 0 GPRESSURE: 630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 630 300.0390 3218.9745 3656.7829 2122.3531 -34.2868 -968.9711 0.0000 28879.8727 0.0000 37174.7642 0.0000 37174.7642 37174.7642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109201 DU 0 32.0719 DUDX -96230.5 -96230.5 154109 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 287.7138 3225.7255 3607.0231 2111.0109 -34.3064 -965.2841 0.0000 28890.7207 0.0000 37122.6036 0.0000 37122.6036 37122.6036 0.0000 LINE MINIMIZER BRACKET: DX 0.000418329 0.000673678 DU -20.0887 52.1607 DUDX -96230.5 221.575 154109 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 287.4149 3226.5396 3606.2014 2110.5340 -34.3076 -964.9832 0.0000 28891.3968 0.0000 37122.7960 0.0000 37122.7960 37122.7960 0.0000 LINE MINIMIZER BRACKET: DX 4.18329e-05 0.000673678 DU -0.192456 52.1607 DUDX -9422.43 221.575 154109 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 287.6815 3225.8048 3606.9289 2110.9620 -34.3066 -965.2544 0.0000 28890.7884 0.0000 37122.6047 0.0000 37122.6047 37122.6047 0.0000 LINE MINIMIZER BRACKET: DX 4.18329e-06 0.000673678 DU -0.00112044 52.1607 DUDX -742.575 221.575 154109 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 287.7065 3225.7434 3607.0016 2110.9998 -34.3065 -965.2774 0.0000 28890.7360 0.0000 37122.6035 0.0000 37122.6035 37122.6035 0.0000 LINE MINIMIZER BRACKET: DX 3.23633e-06 9.46963e-07 DU -0.00120606 8.56116e-05 DUDX -742.575 3.3278 221.575 LINE MINIMIZER REDUCING GRADIENT FROM 97138.7 TO 97.1387 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 294.3831 3218.1940 3637.0214 2119.1545 -34.3328 -968.1955 0.0000 28873.7941 0.0000 37140.0189 0.0000 37140.0189 37140.0189 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103617 DU 0 17.4154 DUDX -97138.7 -97138.7 130018 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 285.5806 3219.1129 3601.5576 2112.9554 -34.3185 -967.1814 0.0000 28883.4913 0.0000 37101.1980 0.0000 37101.1980 37101.1980 0.0000 LINE MINIMIZER BRACKET: DX 0.000441664 0.000594503 DU -21.4055 38.8208 DUDX -97138.7 204.071 130018 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 285.4628 3219.5483 3600.8730 2112.6574 -34.3174 -967.0347 0.0000 28884.2143 0.0000 37101.4038 0.0000 37101.4038 37101.4038 0.0000 LINE MINIMIZER BRACKET: DX 4.41664e-05 0.000594503 DU -0.20574 38.8208 DUDX -9521.16 204.071 130018 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 285.5655 3219.1542 3601.4769 2112.9246 -34.3184 -967.1671 0.0000 28883.5637 0.0000 37101.1993 0.0000 37101.1993 37101.1993 0.0000 LINE MINIMIZER BRACKET: DX 4.41664e-06 0.000594503 DU -0.00132193 38.8208 DUDX -768.144 204.071 130018 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 285.5775 3219.1213 3601.5410 2112.9491 -34.3185 -967.1785 0.0000 28883.5060 0.0000 37101.1979 0.0000 37101.1979 37101.1979 0.0000 LINE MINIMIZER BRACKET: DX 3.52138e-06 8.9526e-07 DU -0.00140327 8.13398e-05 DUDX -768.144 7.00952 204.071 LINE MINIMIZER REDUCING GRADIENT FROM 107980 TO 107.98 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 296.8732 3203.2004 3629.2936 2126.3905 -34.3228 -972.0482 0.0000 28868.0764 0.0000 37117.4631 0.0000 37117.4631 37117.4631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000830595 DU 0 16.2651 DUDX -107980 -107980 145946 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 285.9208 3209.4694 3596.9152 2117.1160 -34.3208 -969.7525 0.0000 28876.9560 0.0000 37082.3040 0.0000 37082.3040 37082.3040 0.0000 LINE MINIMIZER BRACKET: DX 0.000351544 0.000479051 DU -18.8939 35.1591 DUDX -107980 355.48 145946 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 285.5948 3210.2426 3596.2848 2116.5986 -34.3206 -969.5287 0.0000 28877.6097 0.0000 37082.4811 0.0000 37082.4811 37082.4811 0.0000 LINE MINIMIZER BRACKET: DX 3.51544e-05 0.000479051 DU -0.177111 35.1591 DUDX -10435.3 355.48 145946 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 285.8852 3209.5448 3596.8413 2117.0632 -34.3208 -969.7305 0.0000 28877.0213 0.0000 37082.3047 0.0000 37082.3047 37082.3047 0.0000 LINE MINIMIZER BRACKET: DX 3.51544e-06 0.000479051 DU -0.000652824 35.1591 DUDX -723.028 355.48 145946 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 285.9090 3209.4942 3596.8907 2117.0986 -34.3208 -969.7453 0.0000 28876.9774 0.0000 37082.3038 0.0000 37082.3038 37082.3038 0.0000 LINE MINIMIZER BRACKET: DX 2.36087e-06 1.15457e-06 DU -0.000878511 0.000225688 DUDX -723.028 1.28022 355.48 LINE MINIMIZER REDUCING GRADIENT FROM 76192.2 TO 76.1922 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 297.0535 3193.9585 3648.9698 2127.6725 -34.3246 -974.1377 0.0000 28862.2974 0.0000 37121.4895 0.0000 37121.4895 37121.4895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011045 DU 0 39.1857 DUDX -76192.2 -76192.2 146253 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 285.5462 3201.7200 3595.7349 2119.0173 -34.3227 -971.6854 0.0000 28871.9515 0.0000 37067.9619 0.0000 37067.9619 37067.9619 0.0000 LINE MINIMIZER BRACKET: DX 0.000376796 0.000727701 DU -14.3419 53.5277 DUDX -76192.2 172.445 146253 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 285.3884 3202.3819 3594.9644 2118.7461 -34.3225 -971.5119 0.0000 28872.4532 0.0000 37068.0996 0.0000 37068.0996 37068.0996 0.0000 LINE MINIMIZER BRACKET: DX 3.76796e-05 0.000727701 DU -0.137743 53.5277 DUDX -7485.44 172.445 146253 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 285.5284 3201.7851 3595.6489 2118.9894 -34.3226 -971.6682 0.0000 28872.0017 0.0000 37067.9627 0.0000 37067.9627 37067.9627 0.0000 LINE MINIMIZER BRACKET: DX 3.76796e-06 0.000727701 DU -0.000838327 53.5277 DUDX -593.127 172.445 146253 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 285.5423 3201.7342 3595.7159 2119.0112 -34.3226 -971.6816 0.0000 28871.9625 0.0000 37067.9618 0.0000 37067.9618 37067.9618 0.0000 LINE MINIMIZER BRACKET: DX 2.94533e-06 8.22627e-07 DU -0.000861819 2.34925e-05 DUDX -593.127 5.30887 172.445 LINE MINIMIZER REDUCING GRADIENT FROM 75764.4 TO 75.7644 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 650 298.1128 3180.0781 3635.8668 2138.2801 -34.3003 -976.9826 0.0000 28855.9914 0.0000 37097.0462 0.0000 37097.0462 37097.0462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117435 DU 0 29.0844 DUDX -75764.4 -75764.4 122938 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 285.2069 3190.7127 3593.3089 2124.7501 -34.3149 -974.1622 0.0000 28865.9212 0.0000 37051.4227 0.0000 37051.4227 37051.4227 0.0000 LINE MINIMIZER BRACKET: DX 0.000442522 0.00073183 DU -16.5391 45.6235 DUDX -75764.4 754.868 122938 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 284.9641 3191.6597 3592.5720 2124.0930 -34.3157 -973.9404 0.0000 28866.5241 0.0000 37051.5568 0.0000 37051.5568 37051.5568 0.0000 LINE MINIMIZER BRACKET: DX 4.42522e-05 0.00073183 DU -0.134141 45.6235 DUDX -6819.61 754.868 122938 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 285.1798 3190.8058 3593.2256 2124.6835 -34.3150 -974.1402 0.0000 28865.9816 0.0000 37051.4211 0.0000 37051.4211 37051.4211 0.0000 LINE MINIMIZER BRACKET: DX 3.9827e-05 4.42522e-06 DU -0.135722 0.00158037 DUDX -6819.61 -1.6886 754.868 LINE MINIMIZER REDUCING GRADIENT FROM 91059.2 TO 91.0592 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 293.1395 3178.2399 3628.6183 2137.7756 -34.3286 -978.4168 0.0000 28849.2886 0.0000 37074.3165 0.0000 37074.3165 37074.3165 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100423 DU 0 22.8954 DUDX -91059.2 -91059.2 136828 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 284.0908 3182.6083 3589.3640 2128.4028 -34.3212 -976.3798 0.0000 28859.2812 0.0000 37033.0462 0.0000 37033.0462 37033.0462 0.0000 LINE MINIMIZER BRACKET: DX 0.00040157 0.000602657 DU -18.3749 41.2704 DUDX -91059.2 -142.934 136828 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 284.4184 3181.7435 3590.8535 2129.1352 -34.3220 -976.6551 0.0000 28858.2785 0.0000 37033.4520 0.0000 37033.4520 37033.4520 0.0000 LINE MINIMIZER BRACKET: DX 0.00040157 6.02657e-05 DU -18.3749 0.405848 DUDX -91059.2 -142.934 13610 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 284.1178 3182.5175 3589.4885 2128.4740 -34.3213 -976.4080 0.0000 28859.1808 0.0000 37033.0494 0.0000 37033.0494 37033.0494 0.0000 LINE MINIMIZER BRACKET: DX 0.00040157 6.02657e-06 DU -18.3749 0.00319279 DUDX -91059.2 -142.934 1232.34 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 284.0936 3182.5986 3589.3770 2128.4104 -34.3212 -976.3828 0.0000 28859.2705 0.0000 37033.0461 0.0000 37033.0461 37033.0461 0.0000 LINE MINIMIZER BRACKET: DX 6.40238e-07 5.38633e-06 DU -6.76896e-05 0.00326048 DUDX -142.934 3.16996 1232.34 LINE MINIMIZER REDUCING GRADIENT FROM 91756.5 TO 91.7565 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 286.6795 3171.9477 3622.7233 2142.4232 -34.3321 -981.0163 0.0000 28843.7307 0.0000 37052.1561 0.0000 37052.1561 37052.1561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000920099 DU 0 19.11 DUDX -91756.5 -91756.5 132241 PRESSURE: 660 0 0 0 0 0 0 0 0 0 GPRESSURE: 660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 660 281.4565 3175.5166 3586.4795 2132.6216 -34.3261 -978.7556 0.0000 28852.9125 0.0000 37015.9050 0.0000 37015.9050 37015.9050 0.0000 LINE MINIMIZER BRACKET: DX 0.000375136 0.000544963 DU -17.1411 36.2511 DUDX -91756.5 292.917 132241 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 281.4924 3176.0554 3585.7376 2132.1076 -34.3257 -978.5483 0.0000 28853.5469 0.0000 37016.0660 0.0000 37016.0660 37016.0660 0.0000 LINE MINIMIZER BRACKET: DX 3.75136e-05 0.000544963 DU -0.161058 36.2511 DUDX -8883.93 292.917 132241 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 281.4578 3175.5688 3586.3950 2132.5693 -34.3261 -978.7352 0.0000 28852.9760 0.0000 37015.9056 0.0000 37015.9056 37015.9056 0.0000 LINE MINIMIZER BRACKET: DX 3.75136e-06 0.000544963 DU -0.000675463 36.2511 DUDX -624.371 292.917 132241 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 281.4569 3175.5327 3586.4531 2132.6054 -34.3261 -978.7493 0.0000 28852.9321 0.0000 37015.9047 0.0000 37015.9047 37015.9047 0.0000 LINE MINIMIZER BRACKET: DX 2.58974e-06 1.16162e-06 DU -0.000901997 0.000226534 DUDX -624.371 8.88574 292.917 LINE MINIMIZER REDUCING GRADIENT FROM 83689.9 TO 83.6899 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 285.4798 3161.5291 3609.1174 2147.0150 -34.3480 -982.9383 0.0000 28838.1201 0.0000 37023.9751 0.0000 37023.9751 37023.9751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000938988 DU 0 8.07041 DUDX -83689.9 -83689.9 100946 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 279.3902 3166.7491 3583.3465 2137.7894 -34.3365 -981.0802 0.0000 28846.1961 0.0000 36998.0546 0.0000 36998.0546 36998.0546 0.0000 LINE MINIMIZER BRACKET: DX 0.000425769 0.00051322 DU -17.8501 25.9205 DUDX -83689.9 -31.3238 100946 LINE MINIMIZER REDUCING GRADIENT FROM 79831.8 TO 79.8318 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 290.6822 3150.2227 3618.6149 2157.2977 -34.3566 -986.0332 0.0000 28830.1288 0.0000 37026.5567 0.0000 37026.5567 37026.5567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105312 DU 0 28.502 DUDX -79831.8 -79831.8 133060 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 279.0304 3157.8475 3579.4720 2143.6591 -34.3448 -983.4124 0.0000 28840.1741 0.0000 36982.4258 0.0000 36982.4258 36982.4258 0.0000 LINE MINIMIZER BRACKET: DX 0.000393242 0.000659875 DU -15.6288 44.1308 DUDX -79831.8 278.398 133060 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 278.8213 3158.5915 3578.9372 2142.9959 -34.3440 -983.2051 0.0000 28840.7751 0.0000 36982.5720 0.0000 36982.5720 36982.5720 0.0000 LINE MINIMIZER BRACKET: DX 3.93242e-05 0.000659875 DU -0.146181 44.1308 DUDX -7709.67 278.398 133060 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 279.0070 3157.9204 3579.4094 2143.5920 -34.3447 -983.3919 0.0000 28840.2342 0.0000 36982.4264 0.0000 36982.4264 36982.4264 0.0000 LINE MINIMIZER BRACKET: DX 3.93242e-06 0.000659875 DU -0.000510585 44.1308 DUDX -520.09 278.398 133060 PRESSURE: 670 0 0 0 0 0 0 0 0 0 GPRESSURE: 670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 670 279.0224 3157.8723 3579.4504 2143.6362 -34.3448 -983.4054 0.0000 28840.1946 0.0000 36982.4257 0.0000 36982.4257 36982.4257 0.0000 LINE MINIMIZER BRACKET: DX 2.59156e-06 1.34086e-06 DU -0.000658644 0.000148059 DUDX -520.09 6.14128 278.398 LINE MINIMIZER REDUCING GRADIENT FROM 73792.7 TO 73.7927 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 287.0171 3147.8728 3630.2897 2155.9518 -34.3724 -989.1104 0.0000 28822.1258 0.0000 37019.7744 0.0000 37019.7744 37019.7744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123837 DU 0 37.3487 DUDX -73792.7 -73792.7 134326 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 277.8599 3151.1641 3577.6001 2146.1291 -34.3554 -985.9901 0.0000 28833.7548 0.0000 36966.1625 0.0000 36966.1625 36966.1625 0.0000 LINE MINIMIZER BRACKET: DX 0.000439541 0.000798828 DU -16.2632 53.6119 DUDX -73792.7 -118.173 134326 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 278.1220 3150.3183 3579.6091 2146.8038 -34.3572 -986.3936 0.0000 28832.5875 0.0000 36966.6898 0.0000 36966.6898 36966.6898 0.0000 LINE MINIMIZER BRACKET: DX 0.000439541 7.98828e-05 DU -16.2632 0.527301 DUDX -73792.7 -118.173 13321.6 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 277.8795 3151.0744 3577.7685 2146.1935 -34.3556 -986.0314 0.0000 28833.6379 0.0000 36966.1668 0.0000 36966.1668 36966.1668 0.0000 LINE MINIMIZER BRACKET: DX 0.000439541 7.98828e-06 DU -16.2632 0.0043524 DUDX -73792.7 -118.173 1225.36 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 277.8618 3151.1551 3577.6166 2146.1355 -34.3554 -985.9943 0.0000 28833.7431 0.0000 36966.1624 0.0000 36966.1624 36966.1624 0.0000 LINE MINIMIZER BRACKET: DX 7.98828e-07 7.18945e-06 DU -5.54321e-05 0.00440783 DUDX -118.173 16.1762 1225.36 LINE MINIMIZER REDUCING GRADIENT FROM 85204 TO 85.204 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 279.9590 3140.2182 3597.4426 2159.6313 -34.3897 -993.8762 0.0000 28816.3587 0.0000 36965.3439 0.0000 36965.3439 36965.3439 0.0000 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 313.2265 3152.4652 3716.7703 2182.7063 -34.4178 -997.7090 0.0000 28799.1792 0.0000 37132.2208 0.0000 37132.2208 37132.2208 0.0000 LINE MINIMIZER BRACKET: DX 0.00101251 0.00101251 DU -0.81849 166.877 DUDX -85204 82855.9 245867 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 275.0433 3142.7379 3574.8564 2151.7499 -34.3735 -990.4804 0.0000 28824.9417 0.0000 36944.4753 0.0000 36944.4753 36944.4753 0.0000 LINE MINIMIZER BRACKET: DX 0.000511148 0.000501365 DU -21.6872 20.8687 DUDX -85204 190.166 82855.9 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 274.9692 3143.3139 3573.9517 2151.0785 -34.3718 -990.0784 0.0000 28825.8196 0.0000 36944.6826 0.0000 36944.6826 36944.6826 0.0000 LINE MINIMIZER BRACKET: DX 5.11148e-05 0.000501365 DU -0.207321 20.8687 DUDX -8303.58 190.166 82855.9 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 275.0323 3142.7928 3574.7542 2151.6816 -34.3733 -990.4407 0.0000 28825.0294 0.0000 36944.4764 0.0000 36944.4764 36944.4764 0.0000 LINE MINIMIZER BRACKET: DX 5.11148e-06 0.000501365 DU -0.00114672 20.8687 DUDX -658.703 190.166 82855.9 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 275.0407 3142.7504 3574.8328 2151.7342 -34.3735 -990.4713 0.0000 28824.9618 0.0000 36944.4751 0.0000 36944.4751 36944.4751 0.0000 LINE MINIMIZER BRACKET: DX 3.93897e-06 1.17251e-06 DU -0.00127966 0.00013294 DUDX -658.703 -4.54416 190.166 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 106780 TO 106.78 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 287.9836 3170.1104 3960.7745 2165.4160 -34.3777 -986.2279 0.0000 28824.5626 0.0000 37388.2414 0.0000 37388.2414 37388.2414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127425 DU 0 443.766 DUDX -106780 -106780 789383 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 273.0601 3143.8641 3569.7293 2149.5754 -34.3739 -990.2308 0.0000 28824.9110 0.0000 36936.5353 0.0000 36936.5353 36936.5353 0.0000 LINE MINIMIZER BRACKET: DX 0.000149508 0.00112474 DU -7.93988 451.706 DUDX -106780 877.051 789383 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 273.2163 3143.7276 3569.6288 2149.7462 -34.3738 -990.2579 0.0000 28824.9160 0.0000 36936.6032 0.0000 36936.6032 36936.6032 0.0000 LINE MINIMIZER BRACKET: DX 1.49508e-05 0.00112474 DU -0.0679276 451.706 DUDX -9968.17 877.051 789383 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 273.0753 3143.8502 3569.7131 2149.5920 -34.3739 -990.2335 0.0000 28824.9115 0.0000 36936.5348 0.0000 36936.5348 36936.5348 0.0000 LINE MINIMIZER BRACKET: DX 1.34558e-05 1.49508e-06 DU -0.0684248 0.000497193 DUDX -9968.17 -208.105 877.051 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 273.0723 3143.8529 3569.7161 2149.5888 -34.3739 -990.2330 0.0000 28824.9114 0.0000 36936.5348 0.0000 36936.5348 36936.5348 0.0000 LINE MINIMIZER BRACKET: DX 1.34558e-05 2.87737e-07 DU -0.0684248 8.12645e-06 DUDX -9968.17 -208.105 0.728604 LINE MINIMIZER REDUCING GRADIENT FROM 23657.6 TO 23.6576 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 410.8720 3186.3945 3828.3606 2186.3586 -34.2992 -994.3649 0.0000 28822.8707 0.0000 37406.1923 0.0000 37406.1923 37406.1923 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00441074 DU 0 469.658 DUDX -23657.6 -23657.6 233827 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 271.2604 3141.6909 3569.3176 2150.3767 -34.3662 -991.0396 0.0000 28824.7036 0.0000 36931.9435 0.0000 36931.9435 36931.9435 0.0000 LINE MINIMIZER BRACKET: DX 0.000441074 0.00396966 DU -4.59128 474.249 DUDX -23657.6 2820.2 233827 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 271.2892 3141.8537 3569.0705 2150.2628 -34.3670 -990.9577 0.0000 28824.7257 0.0000 36931.8771 0.0000 36931.8771 36931.8771 0.0000 LINE MINIMIZER BRACKET: DX 0.000394061 4.7013e-05 DU -4.65763 0.0663499 DUDX -23657.6 3.64589 2820.2 LINE MINIMIZER REDUCING GRADIENT FROM 24983.8 TO 24.9838 PRESSURE: 690 0 0 0 0 0 0 0 0 0 GPRESSURE: 690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 690 345.8071 3180.7544 3700.5106 2144.9493 -34.3160 -993.7416 0.0000 28821.8020 0.0000 37165.7658 0.0000 37165.7658 37165.7658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334031 DU 0 233.889 DUDX -24983.8 -24983.8 164393 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 270.9507 3140.3689 3568.8373 2148.0142 -34.3602 -991.7585 0.0000 28824.3364 0.0000 36926.3888 0.0000 36926.3888 36926.3888 0.0000 LINE MINIMIZER BRACKET: DX 0.000439212 0.0029011 DU -5.48838 239.377 DUDX -24983.8 15.251 164393 LINE MINIMIZER REDUCING GRADIENT FROM 28703.4 TO 28.7034 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 317.5089 3185.3087 3701.4553 2142.4513 -34.3012 -996.2388 0.0000 28820.6859 0.0000 37136.8701 0.0000 37136.8701 37136.8701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273518 DU 0 210.481 DUDX -28703.4 -28703.4 180705 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 270.5018 3140.2568 3568.3610 2145.4101 -34.3522 -992.8933 0.0000 28823.8356 0.0000 36921.1197 0.0000 36921.1197 36921.1197 0.0000 LINE MINIMIZER BRACKET: DX 0.000371528 0.00236365 DU -5.26903 215.75 DUDX -28703.4 322.173 180705 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 270.4516 3140.1800 3568.1404 2145.6443 -34.3530 -992.7873 0.0000 28823.8855 0.0000 36921.1615 0.0000 36921.1615 36921.1615 0.0000 LINE MINIMIZER BRACKET: DX 3.71528e-05 0.00236365 DU -0.0417921 215.75 DUDX -2575.57 322.173 180705 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 270.4951 3140.2472 3568.3335 2145.4359 -34.3523 -992.8815 0.0000 28823.8411 0.0000 36921.1191 0.0000 36921.1191 36921.1191 0.0000 LINE MINIMIZER BRACKET: DX 3.30169e-05 4.13589e-06 DU -0.0424577 0.000665638 DUDX -2575.57 -0.348585 322.173 LINE MINIMIZER REDUCING GRADIENT FROM 26992.7 TO 26.9927 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 315.4631 3171.1936 3661.7075 2149.5209 -34.3310 -999.6169 0.0000 28819.6555 0.0000 37083.5928 0.0000 37083.5928 37083.5928 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272576 DU 0 162.474 DUDX -26992.7 -26992.7 145676 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 270.2625 3139.9185 3566.5065 2144.4389 -34.3488 -994.5637 0.0000 28823.1833 0.0000 36915.3973 0.0000 36915.3973 36915.3973 0.0000 LINE MINIMIZER BRACKET: DX 0.000424802 0.00230095 DU -5.72183 168.196 DUDX -26992.7 60.1112 145676 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 270.1655 3139.8652 3566.4165 2144.5113 -34.3492 -994.4061 0.0000 28823.2491 0.0000 36915.4522 0.0000 36915.4522 36915.4522 0.0000 LINE MINIMIZER BRACKET: DX 4.24802e-05 0.00230095 DU -0.0549911 168.196 DUDX -2646.52 60.1112 145676 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 270.2516 3139.9123 3566.4948 2144.4459 -34.3488 -994.5481 0.0000 28823.1899 0.0000 36915.3976 0.0000 36915.3976 36915.3976 0.0000 LINE MINIMIZER BRACKET: DX 4.24802e-06 0.00230095 DU -0.000372909 168.196 DUDX -210.56 60.1112 145676 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0196988 s/step 0.227995 days/ns 90.0391 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 270.2603 3139.9173 3566.5041 2144.4403 -34.3488 -994.5606 0.0000 28823.1847 0.0000 36915.3972 0.0000 36915.3972 36915.3972 0.0000 LINE MINIMIZER BRACKET: DX 3.38473e-06 8.63292e-07 DU -0.000382317 9.40753e-06 DUDX -210.56 5.10463 60.1112 LINE MINIMIZER REDUCING GRADIENT FROM 32001.7 TO 32.0017 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 313.6608 3168.3140 3651.6497 2144.0532 -34.3067 -997.9811 0.0000 28818.1121 0.0000 37063.5020 0.0000 37063.5020 37063.5020 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246337 DU 0 148.105 DUDX -32001.7 -32001.7 151800 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 269.9797 3139.0219 3565.0325 2142.5769 -34.3416 -995.9955 0.0000 28822.2964 0.0000 36908.5703 0.0000 36908.5703 36908.5703 0.0000 LINE MINIMIZER BRACKET: DX 0.000427856 0.00203551 DU -6.82695 154.932 DUDX -32001.7 89.5767 151800 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 269.8599 3139.0013 3564.8702 2142.7289 -34.3424 -995.8679 0.0000 28822.3850 0.0000 36908.6351 0.0000 36908.6351 36908.6351 0.0000 LINE MINIMIZER BRACKET: DX 4.27856e-05 0.00203551 DU -0.0647544 154.932 DUDX -3119.2 89.5767 151800 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 269.9663 3139.0187 3565.0132 2142.5917 -34.3417 -995.9829 0.0000 28822.3052 0.0000 36908.5706 0.0000 36908.5706 36908.5706 0.0000 LINE MINIMIZER BRACKET: DX 4.27856e-06 0.00203551 DU -0.000270384 154.932 DUDX -231.277 89.5767 151800 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 269.9757 3139.0210 3565.0268 2142.5812 -34.3417 -995.9918 0.0000 28822.2990 0.0000 36908.5703 0.0000 36908.5703 36908.5703 0.0000 LINE MINIMIZER BRACKET: DX 3.02421e-06 1.25435e-06 DU -0.000288562 1.81784e-05 DUDX -231.277 -4.48782 89.5767 LINE MINIMIZER REDUCING GRADIENT FROM 30321.1 TO 30.3211 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 300.7736 3160.8269 3626.8703 2138.2076 -34.3283 -999.9940 0.0000 28817.7910 0.0000 37010.1471 0.0000 37010.1471 37010.1471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205128 DU 0 101.577 DUDX -30321.1 -30321.1 129312 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 269.3316 3139.0286 3564.0337 2140.4710 -34.3394 -997.2998 0.0000 28821.4384 0.0000 36902.6642 0.0000 36902.6642 36902.6642 0.0000 LINE MINIMIZER BRACKET: DX 0.000389512 0.00166177 DU -5.90612 107.483 DUDX -30321.1 -0.519897 129312 LINE MINIMIZER REDUCING GRADIENT FROM 27159.8 TO 27.1598 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 293.4801 3158.1775 3604.6499 2136.5797 -34.3249 -1000.2737 0.0000 28816.4156 0.0000 36974.7042 0.0000 36974.7042 36974.7042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212898 DU 0 72.04 DUDX -27159.8 -27159.8 94929 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 268.5603 3139.6842 3562.2004 2138.2971 -34.3365 -998.5074 0.0000 28820.3154 0.0000 36896.2137 0.0000 36896.2137 36896.2137 0.0000 LINE MINIMIZER BRACKET: DX 0.000473975 0.00165501 DU -6.45048 78.4905 DUDX -27159.8 -47.1143 94929 PRESSURE: 710 0 0 0 0 0 0 0 0 0 GPRESSURE: 710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 710 269.1173 3140.4002 3563.0252 2137.7145 -34.3354 -998.8552 0.0000 28819.9239 0.0000 36896.9904 0.0000 36896.9904 36896.9904 0.0000 LINE MINIMIZER BRACKET: DX 0.000473975 0.000165501 DU -6.45048 0.776763 DUDX -27159.8 -47.1143 9436.06 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 268.5968 3139.7445 3562.2487 2138.2348 -34.3363 -998.5439 0.0000 28820.2763 0.0000 36896.2208 0.0000 36896.2208 36896.2208 0.0000 LINE MINIMIZER BRACKET: DX 0.000473975 1.65501e-05 DU -6.45048 0.00708082 DUDX -27159.8 -47.1143 900.869 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 268.5638 3139.6901 3562.2049 2138.2909 -34.3364 -998.5110 0.0000 28820.3115 0.0000 36896.2137 0.0000 36896.2137 36896.2137 0.0000 LINE MINIMIZER BRACKET: DX 1.65501e-06 1.48951e-05 DU -1.61683e-05 0.00709699 DUDX -47.1143 47.6803 900.869 LINE MINIMIZER REDUCING GRADIENT FROM 31215.4 TO 31.2154 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 292.2390 3158.7819 3608.9434 2135.4625 -34.3051 -1002.7652 0.0000 28814.3324 0.0000 36972.6891 0.0000 36972.6891 36972.6891 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00198969 DU 0 76.4754 DUDX -31215.4 -31215.4 107847 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 267.9354 3139.9680 3560.3664 2136.4512 -34.3296 -1000.0898 0.0000 28818.9655 0.0000 36889.2670 0.0000 36889.2670 36889.2670 0.0000 LINE MINIMIZER BRACKET: DX 0.000445856 0.00154383 DU -6.94664 83.422 DUDX -31215.4 50.34 107847 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 267.8441 3139.8361 3560.2290 2136.6037 -34.3303 -999.9482 0.0000 28819.0999 0.0000 36889.3344 0.0000 36889.3344 36889.3344 0.0000 LINE MINIMIZER BRACKET: DX 4.45856e-05 0.00154383 DU -0.0674065 83.422 DUDX -3074.94 50.34 107847 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 267.9248 3139.9537 3560.3495 2136.4661 -34.3297 -1000.0758 0.0000 28818.9789 0.0000 36889.2675 0.0000 36889.2675 36889.2675 0.0000 LINE MINIMIZER BRACKET: DX 4.45856e-06 0.00154383 DU -0.00047706 83.422 DUDX -262.171 50.34 107847 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 267.9337 3139.9657 3560.3636 2136.4535 -34.3296 -1000.0875 0.0000 28818.9676 0.0000 36889.2669 0.0000 36889.2669 36889.2669 0.0000 LINE MINIMIZER BRACKET: DX 3.74531e-06 7.13251e-07 DU -0.000555894 7.88339e-05 DUDX -262.171 0.346845 50.34 LINE MINIMIZER REDUCING GRADIENT FROM 36286.3 TO 36.2863 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 291.2491 3149.1461 3601.4757 2137.8784 -34.2927 -1006.4319 0.0000 28812.7483 0.0000 36951.7732 0.0000 36951.7732 36951.7732 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160794 DU 0 62.5063 DUDX -36286.3 -36286.3 113616 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 268.0890 3138.5811 3558.9985 2135.6551 -34.3212 -1002.2186 0.0000 28817.4594 0.0000 36882.2433 0.0000 36882.2433 36882.2433 0.0000 LINE MINIMIZER BRACKET: DX 0.000388148 0.00121979 DU -7.02364 69.5299 DUDX -36286.3 92.6741 113616 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 267.9169 3138.6164 3558.8096 2135.7021 -34.3221 -1002.0227 0.0000 28817.6100 0.0000 36882.3102 0.0000 36882.3102 36882.3102 0.0000 LINE MINIMIZER BRACKET: DX 3.88148e-05 0.00121979 DU -0.0669472 69.5299 DUDX -3544.35 92.6741 113616 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 268.0702 3138.5836 3558.9764 2135.6595 -34.3213 -1002.1992 0.0000 28817.4745 0.0000 36882.2436 0.0000 36882.2436 36882.2436 0.0000 LINE MINIMIZER BRACKET: DX 3.88148e-06 0.00121979 DU -0.000334197 69.5299 DUDX -271.015 92.6741 113616 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 268.0841 3138.5817 3558.9927 2135.6562 -34.3213 -1002.2135 0.0000 28817.4634 0.0000 36882.2433 0.0000 36882.2433 36882.2433 0.0000 LINE MINIMIZER BRACKET: DX 2.87543e-06 1.00605e-06 DU -0.000348468 1.4271e-05 DUDX -271.015 -1.59084 92.6741 LINE MINIMIZER REDUCING GRADIENT FROM 32923.9 TO 32.9239 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 282.3168 3150.3912 3590.0169 2132.4820 -34.3457 -1005.7962 0.0000 28811.4146 0.0000 36926.4796 0.0000 36926.4796 36926.4796 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161838 DU 0 44.2363 DUDX -32923.9 -32923.9 87101.1 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 267.3833 3138.5125 3557.4933 2133.8562 -34.3283 -1003.7186 0.0000 28815.8039 0.0000 36875.0023 0.0000 36875.0023 36875.0023 0.0000 LINE MINIMIZER BRACKET: DX 0.00044213 0.00117625 DU -7.24103 51.4773 DUDX -32923.9 142.503 87101.1 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 267.2977 3138.4084 3557.3022 2134.0045 -34.3276 -1003.5860 0.0000 28815.9697 0.0000 36875.0689 0.0000 36875.0689 36875.0689 0.0000 LINE MINIMIZER BRACKET: DX 4.4213e-05 0.00117625 DU -0.0666329 51.4773 DUDX -3156.55 142.503 87101.1 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 267.3732 3138.5010 3557.4708 2133.8707 -34.3283 -1003.7055 0.0000 28815.8205 0.0000 36875.0024 0.0000 36875.0024 36875.0024 0.0000 LINE MINIMIZER BRACKET: DX 4.4213e-06 0.00117625 DU -0.000107845 51.4773 DUDX -187.321 142.503 87101.1 LINE MINIMIZER REDUCING GRADIENT FROM 37250.2 TO 37.2502 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 281.0973 3143.3258 3582.9269 2138.7178 -34.3434 -1007.1011 0.0000 28809.3972 0.0000 36914.0204 0.0000 36914.0204 36914.0204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140832 DU 0 39.018 DUDX -37250.2 -37250.2 92582.6 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 266.6097 3137.0215 3555.0738 2134.3134 -34.3329 -1005.1717 0.0000 28813.9717 0.0000 36867.4855 0.0000 36867.4855 36867.4855 0.0000 LINE MINIMIZER BRACKET: DX 0.000403816 0.0010045 DU -7.51689 46.5349 DUDX -37250.2 19.5109 92582.6 LINE MINIMIZER REDUCING GRADIENT FROM 36474.9 TO 36.4749 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 282.5758 3142.5564 3580.8322 2137.5336 -34.3379 -1008.4013 0.0000 28806.5140 0.0000 36907.2727 0.0000 36907.2727 36907.2727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151381 DU 0 39.7872 DUDX -36474.9 -36474.9 89093.9 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 730 266.3280 3135.6212 3552.5113 2134.1505 -34.3351 -1006.6306 0.0000 28811.7967 0.0000 36859.4421 0.0000 36859.4421 36859.4421 0.0000 LINE MINIMIZER BRACKET: DX 0.000439916 0.0010739 DU -8.04332 47.8306 DUDX -36474.9 -53.1567 89093.9 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 266.8663 3135.6548 3553.1372 2134.2476 -34.3355 -1006.9218 0.0000 28811.2667 0.0000 36859.9154 0.0000 36859.9154 36859.9154 0.0000 LINE MINIMIZER BRACKET: DX 0.000439916 0.00010739 DU -8.04332 0.473235 DUDX -36474.9 -53.1567 8866.97 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 266.3711 3135.6180 3552.5518 2134.1578 -34.3351 -1006.6609 0.0000 28811.7437 0.0000 36859.4463 0.0000 36859.4463 36859.4463 0.0000 LINE MINIMIZER BRACKET: DX 0.000439916 1.0739e-05 DU -8.04332 0.00419005 DUDX -36474.9 -53.1567 838.679 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 266.3322 3135.6209 3552.5151 2134.1512 -34.3351 -1006.6337 0.0000 28811.7913 0.0000 36859.4420 0.0000 36859.4420 36859.4420 0.0000 LINE MINIMIZER BRACKET: DX 1.0739e-06 9.66508e-06 DU -0.000105106 0.00429515 DUDX -53.1567 36.0227 838.679 LINE MINIMIZER REDUCING GRADIENT FROM 45727.9 TO 45.7279 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 281.9716 3135.6138 3584.7654 2140.2930 -34.3378 -1010.4005 0.0000 28803.2687 0.0000 36901.1742 0.0000 36901.1742 36901.1742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129682 DU 0 41.7321 DUDX -45727.9 -45727.9 109099 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 266.6866 3132.1566 3550.6053 2134.7802 -34.3366 -1008.3558 0.0000 28809.2802 0.0000 36850.8165 0.0000 36850.8165 36850.8165 0.0000 LINE MINIMIZER BRACKET: DX 0.000380582 0.00091624 DU -8.6255 50.3576 DUDX -45727.9 321.332 109099 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 266.4936 3132.3735 3550.3633 2134.6733 -34.3365 -1008.2067 0.0000 28809.5310 0.0000 36850.8915 0.0000 36850.8915 36850.8915 0.0000 LINE MINIMIZER BRACKET: DX 3.80582e-05 0.00091624 DU -0.0749945 50.3576 DUDX -4262.02 321.332 109099 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 266.6657 3132.1770 3550.5768 2134.7691 -34.3366 -1008.3411 0.0000 28809.3053 0.0000 36850.8162 0.0000 36850.8162 36850.8162 0.0000 LINE MINIMIZER BRACKET: DX 3.42524e-05 3.80582e-06 DU -0.075292 0.000297444 DUDX -4262.02 -136.778 321.332 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 266.6723 3132.1705 3550.5857 2134.7726 -34.3366 -1008.3458 0.0000 28809.2973 0.0000 36850.8161 0.0000 36850.8161 36850.8161 0.0000 LINE MINIMIZER BRACKET: DX 1.21097e-06 2.59486e-06 DU -0.000147383 0.000444826 DUDX -136.778 8.99195 321.332 LINE MINIMIZER REDUCING GRADIENT FROM 45156.9 TO 45.1569 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 282.9561 3129.7551 3577.7554 2142.0478 -34.3693 -1010.8010 0.0000 28800.2830 0.0000 36887.6271 0.0000 36887.6271 36887.6271 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130821 DU 0 36.811 DUDX -45156.9 -45156.9 101005 PRESSURE: 740 0 0 0 0 0 0 0 0 0 GPRESSURE: 740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 740 266.7564 3127.9483 3548.6493 2135.9568 -34.3472 -1009.7367 0.0000 28806.5101 0.0000 36841.7370 0.0000 36841.7370 36841.7370 0.0000 LINE MINIMIZER BRACKET: DX 0.000402992 0.00090522 DU -9.07905 45.8901 DUDX -45156.9 98.7156 101005 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 266.5502 3128.2310 3548.4280 2135.7959 -34.3462 -1009.6231 0.0000 28806.7885 0.0000 36841.8243 0.0000 36841.8243 36841.8243 0.0000 LINE MINIMIZER BRACKET: DX 4.02992e-05 0.00090522 DU -0.0872259 45.8901 DUDX -4426.58 98.7156 101005 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 266.7338 3127.9752 3548.6230 2135.9403 -34.3471 -1009.7256 0.0000 28806.5380 0.0000 36841.7375 0.0000 36841.7375 36841.7375 0.0000 LINE MINIMIZER BRACKET: DX 4.02992e-06 0.00090522 DU -0.000500439 45.8901 DUDX -353.79 98.7156 101005 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 266.7513 3127.9543 3548.6434 2135.9532 -34.3472 -1009.7343 0.0000 28806.5164 0.0000 36841.7371 0.0000 36841.7371 36841.7371 0.0000 LINE MINIMIZER BRACKET: DX 8.92377e-07 0.00090522 DU -1.42328e-05 45.8901 DUDX -1.48585 98.7156 101005 LINE MINIMIZER REDUCING GRADIENT FROM 46948.6 TO 46.9486 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 284.3398 3123.8613 3573.1297 2147.4528 -34.3644 -1011.2337 0.0000 28796.9816 0.0000 36880.1672 0.0000 36880.1672 36880.1672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126639 DU 0 38.4301 DUDX -46948.6 -46948.6 107367 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 266.9620 3123.4497 3545.5146 2138.3610 -34.3529 -1010.8150 0.0000 28803.6099 0.0000 36832.7293 0.0000 36832.7293 36832.7293 0.0000 LINE MINIMIZER BRACKET: DX 0.000384601 0.00088179 DU -9.00777 47.4379 DUDX -46948.6 85.1437 107367 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 266.7393 3123.7721 3545.4109 2138.0778 -34.3524 -1010.7315 0.0000 28803.9001 0.0000 36832.8164 0.0000 36832.8164 36832.8164 0.0000 LINE MINIMIZER BRACKET: DX 3.84601e-05 0.00088179 DU -0.0870834 47.4379 DUDX -4612.24 85.1437 107367 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 266.9377 3123.4807 3545.5001 2138.3323 -34.3529 -1010.8069 0.0000 28803.6389 0.0000 36832.7299 0.0000 36832.7299 36832.7299 0.0000 LINE MINIMIZER BRACKET: DX 3.84601e-06 0.00088179 DU -0.000608188 47.4379 DUDX -384.533 85.1437 107367 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 266.9577 3123.4551 3545.5120 2138.3560 -34.3529 -1010.8136 0.0000 28803.6150 0.0000 36832.7293 0.0000 36832.7293 36832.7293 0.0000 LINE MINIMIZER BRACKET: DX 6.73022e-07 0.00088179 DU -1.18394e-05 47.4379 DUDX 2.95468 85.1437 107367 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 266.9620 3123.4497 3545.5146 2138.3610 -34.3529 -1010.8150 0.0000 28803.6099 0.0000 36832.7293 0.0000 36832.7293 36832.7293 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39865.3 TO 39.8653 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 750 280.0458 3124.5432 3582.8249 2143.9598 -34.3661 -1010.7721 0.0000 28793.4304 0.0000 36879.6658 0.0000 36879.6658 36879.6658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150322 DU 0 46.9365 DUDX -39865.3 -39865.3 102014 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 265.1633 3120.4701 3544.9129 2138.8599 -34.3572 -1011.4438 0.0000 28800.7448 0.0000 36824.3501 0.0000 36824.3501 36824.3501 0.0000 LINE MINIMIZER BRACKET: DX 0.000421486 0.00108173 DU -8.37921 55.3157 DUDX -39865.3 86.5017 102014 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 265.1522 3120.6526 3544.5828 2138.7721 -34.3568 -1011.4034 0.0000 28801.0309 0.0000 36824.4305 0.0000 36824.4305 36824.4305 0.0000 LINE MINIMIZER BRACKET: DX 4.21486e-05 0.00108173 DU -0.080368 55.3157 DUDX -3903.82 86.5017 102014 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 265.1603 3120.4872 3544.8760 2138.8507 -34.3571 -1011.4400 0.0000 28800.7734 0.0000 36824.3505 0.0000 36824.3505 36824.3505 0.0000 LINE MINIMIZER BRACKET: DX 4.21486e-06 0.00108173 DU -0.000458441 55.3157 DUDX -312.481 86.5017 102014 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 265.1626 3120.4739 3544.9047 2138.8578 -34.3571 -1011.4429 0.0000 28800.7511 0.0000 36824.3500 0.0000 36824.3500 36824.3500 0.0000 LINE MINIMIZER BRACKET: DX 3.2813e-06 9.33563e-07 DU -0.000510369 5.19285e-05 DUDX -312.481 -1.86891 86.5017 LINE MINIMIZER REDUCING GRADIENT FROM 42509 TO 42.509 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 281.5050 3122.5052 3570.6601 2152.0395 -34.3518 -1012.1744 0.0000 28790.0814 0.0000 36870.2650 0.0000 36870.2650 36870.2650 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141337 DU 0 45.9149 DUDX -42509 -42509 107184 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 263.9648 3117.7023 3541.6684 2141.4546 -34.3564 -1012.2892 0.0000 28797.7154 0.0000 36815.8598 0.0000 36815.8598 36815.8598 0.0000 LINE MINIMIZER BRACKET: DX 0.000400566 0.00101281 DU -8.49023 54.4051 DUDX -42509 95.5919 107184 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 263.8787 3117.8602 3541.6134 2141.1543 -34.3565 -1012.2274 0.0000 28798.0186 0.0000 36815.9412 0.0000 36815.9412 36815.9412 0.0000 LINE MINIMIZER BRACKET: DX 4.00566e-05 0.00101281 DU -0.0813675 54.4051 DUDX -4158.73 95.5919 107184 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 263.9541 3117.7169 3541.6591 2141.4242 -34.3564 -1012.2833 0.0000 28797.7456 0.0000 36815.8602 0.0000 36815.8602 36815.8602 0.0000 LINE MINIMIZER BRACKET: DX 4.00566e-06 0.00101281 DU -0.000386531 54.4051 DUDX -329.78 95.5919 107184 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 263.9621 3117.7059 3541.6660 2141.4470 -34.3564 -1012.2878 0.0000 28797.7230 0.0000 36815.8598 0.0000 36815.8598 36815.8598 0.0000 LINE MINIMIZER BRACKET: DX 9.96702e-07 0.00101281 DU -6.24324e-06 54.4051 DUDX -10.2492 95.5919 107184 LINE MINIMIZER REDUCING GRADIENT FROM 39151.8 TO 39.1518 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 276.5382 3114.9322 3563.1258 2150.3078 -34.3514 -1012.1325 0.0000 28786.8849 0.0000 36845.3050 0.0000 36845.3050 36845.3050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150601 DU 0 29.4451 DUDX -39151.8 -39151.8 78234.6 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 263.1629 3113.4830 3539.1553 2143.3367 -34.3554 -1012.8484 0.0000 28794.0959 0.0000 36806.0300 0.0000 36806.0300 36806.0300 0.0000 LINE MINIMIZER BRACKET: DX 0.000502209 0.0010038 DU -9.82977 39.2749 DUDX -39151.8 5.29695 78234.6 LINE MINIMIZER REDUCING GRADIENT FROM 48436.9 TO 48.4369 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 278.3464 3105.8917 3563.6747 2152.6055 -34.3522 -1013.3759 0.0000 28782.8840 0.0000 36835.6742 0.0000 36835.6742 36835.6742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120365 DU 0 29.6441 DUDX -48436.9 -48436.9 97361.9 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 263.5385 3107.5087 3537.4733 2145.4852 -34.3549 -1013.6203 0.0000 28790.3666 0.0000 36796.3971 0.0000 36796.3971 36796.3971 0.0000 LINE MINIMIZER BRACKET: DX 0.000398967 0.000804687 DU -9.633 39.2771 DUDX -48436.9 111.905 97361.9 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 263.2927 3107.9524 3537.2011 2145.2290 -34.3550 -1013.5698 0.0000 28790.7390 0.0000 36796.4893 0.0000 36796.4893 36796.4893 0.0000 LINE MINIMIZER BRACKET: DX 3.98967e-05 0.000804687 DU -0.0922185 39.2771 DUDX -4733.26 111.905 97361.9 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 263.5119 3107.5515 3537.4417 2145.4592 -34.3549 -1013.6155 0.0000 28790.4039 0.0000 36796.3977 0.0000 36796.3977 36796.3977 0.0000 LINE MINIMIZER BRACKET: DX 3.98967e-06 0.000804687 DU -0.000607477 39.2771 DUDX -372.506 111.905 97361.9 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 263.5328 3107.5177 3537.4665 2145.4797 -34.3549 -1013.6193 0.0000 28790.3745 0.0000 36796.3970 0.0000 36796.3970 36796.3970 0.0000 LINE MINIMIZER BRACKET: DX 3.14463e-06 8.4504e-07 DU -0.000620395 1.29179e-05 DUDX -372.506 9.30497 111.905 LINE MINIMIZER REDUCING GRADIENT FROM 44150.3 TO 44.1503 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 275.3592 3104.4354 3562.5288 2151.1226 -34.3277 -1012.2592 0.0000 28778.8179 0.0000 36825.6769 0.0000 36825.6769 36825.6769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131708 DU 0 29.2799 DUDX -44150.3 -44150.3 88474.3 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 263.3234 3103.1083 3535.6649 2146.2224 -34.3465 -1013.7536 0.0000 28786.5182 0.0000 36786.7372 0.0000 36786.7372 36786.7372 0.0000 LINE MINIMIZER BRACKET: DX 0.000437997 0.000879085 DU -9.65986 38.9397 DUDX -44150.3 37.1263 88474.3 LINE MINIMIZER REDUCING GRADIENT FROM 48945.3 TO 48.9453 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 272.9273 3108.2326 3552.6517 2151.3671 -34.3320 -1013.3446 0.0000 28774.3960 0.0000 36811.8982 0.0000 36811.8982 36811.8982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119266 DU 0 25.161 DUDX -48945.3 -48945.3 90920.4 PRESSURE: 770 0 0 0 0 0 0 0 0 0 GPRESSURE: 770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 770 262.3951 3101.6480 3531.8282 2146.9361 -34.3419 -1014.1747 0.0000 28782.2687 0.0000 36776.5594 0.0000 36776.5594 36776.5594 0.0000 LINE MINIMIZER BRACKET: DX 0.000416717 0.000775945 DU -10.1778 35.3387 DUDX -48945.3 72.9232 90920.4 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 262.2810 3101.6372 3531.7371 2146.8125 -34.3424 -1014.1599 0.0000 28782.6930 0.0000 36776.6584 0.0000 36776.6584 36776.6584 0.0000 LINE MINIMIZER BRACKET: DX 4.16717e-05 0.000775945 DU -0.0989894 35.3387 DUDX -4821.72 72.9232 90920.4 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 262.3816 3101.6453 3531.8144 2146.9232 -34.3420 -1014.1735 0.0000 28782.3112 0.0000 36776.5602 0.0000 36776.5602 36776.5602 0.0000 LINE MINIMIZER BRACKET: DX 4.16717e-06 0.000775945 DU -0.00081452 35.3387 DUDX -416.467 72.9232 90920.4 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 262.3932 3101.6476 3531.8263 2146.9343 -34.3419 -1014.1745 0.0000 28782.2745 0.0000 36776.5595 0.0000 36776.5595 36776.5595 0.0000 LINE MINIMIZER BRACKET: DX 5.66134e-07 0.000775945 DU -2.99285e-05 35.3387 DUDX 6.43784 72.9232 90920.4 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 262.3951 3101.6480 3531.8282 2146.9361 -34.3419 -1014.1747 0.0000 28782.2687 0.0000 36776.5594 0.0000 36776.5594 36776.5594 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48822.6 TO 48.8226 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 269.6662 3107.3739 3547.8082 2144.7999 -34.3622 -1012.5242 0.0000 28771.2525 0.0000 36794.0143 0.0000 36794.0143 36794.0143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104517 DU 0 17.4549 DUDX -48822.6 -48822.6 82426.1 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 261.3276 3100.9949 3529.5584 2145.3289 -34.3499 -1013.9812 0.0000 28778.1528 0.0000 36767.0314 0.0000 36767.0314 36767.0314 0.0000 LINE MINIMIZER BRACKET: DX 0.000389387 0.000655779 DU -9.528 26.9829 DUDX -48822.6 -75.4215 82426.1 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 261.5874 3101.2108 3530.1347 2145.1530 -34.3512 -1013.8993 0.0000 28777.4610 0.0000 36767.2963 0.0000 36767.2963 36767.2963 0.0000 LINE MINIMIZER BRACKET: DX 0.000389387 6.55779e-05 DU -9.528 0.264919 DUDX -48822.6 -75.4215 8156.56 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 261.3479 3101.0122 3529.6036 2145.3101 -34.3501 -1013.9737 0.0000 28778.0837 0.0000 36767.0337 0.0000 36767.0337 36767.0337 0.0000 LINE MINIMIZER BRACKET: DX 0.000389387 6.55779e-06 DU -9.528 0.00225838 DUDX -48822.6 -75.4215 747.528 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 261.3296 3100.9965 3529.5628 2145.3270 -34.3499 -1013.9805 0.0000 28778.1459 0.0000 36767.0314 0.0000 36767.0314 36767.0314 0.0000 LINE MINIMIZER BRACKET: DX 6.55779e-07 5.90202e-06 DU -6.47203e-05 0.0023231 DUDX -75.4215 6.8708 747.528 LINE MINIMIZER REDUCING GRADIENT FROM 42414.4 TO 42.4144 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 780 267.7242 3106.9210 3551.9522 2143.6846 -34.3805 -1012.2708 0.0000 28766.8877 0.0000 36790.5184 0.0000 36790.5184 36790.5184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117787 DU 0 23.487 DUDX -42414.4 -42414.4 82219.8 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 260.0557 3100.2952 3528.1460 2143.8745 -34.3607 -1013.7795 0.0000 28774.3052 0.0000 36758.5364 0.0000 36758.5364 36758.5364 0.0000 LINE MINIMIZER BRACKET: DX 0.000400602 0.000777271 DU -8.49492 31.9819 DUDX -42414.4 10.4951 82219.8 LINE MINIMIZER REDUCING GRADIENT FROM 44014.2 TO 44.0142 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 267.0249 3108.3935 3546.4569 2141.7955 -34.3692 -1012.3399 0.0000 28762.0496 0.0000 36779.0114 0.0000 36779.0114 36779.0114 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119987 DU 0 20.4749 DUDX -44014.2 -44014.2 77697.7 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 258.5353 3100.3673 3526.0598 2142.2719 -34.3641 -1013.6814 0.0000 28769.8756 0.0000 36749.0645 0.0000 36749.0645 36749.0645 0.0000 LINE MINIMIZER BRACKET: DX 0.000432323 0.000767545 DU -9.47196 29.9469 DUDX -44014.2 143.476 77697.7 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 258.4835 3100.2159 3525.8236 2142.3888 -34.3638 -1013.7125 0.0000 28770.3178 0.0000 36749.1534 0.0000 36749.1534 36749.1534 0.0000 LINE MINIMIZER BRACKET: DX 4.32323e-05 0.000767545 DU -0.0889124 29.9469 DUDX -4258.03 143.476 77697.7 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 258.5281 3100.3507 3526.0318 2142.2832 -34.3640 -1013.6847 0.0000 28769.9198 0.0000 36749.0648 0.0000 36749.0648 36749.0648 0.0000 LINE MINIMIZER BRACKET: DX 4.32323e-06 0.000767545 DU -0.000332112 29.9469 DUDX -296.525 143.476 77697.7 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 258.5329 3100.3618 3526.0506 2142.2756 -34.3641 -1013.6824 0.0000 28769.8899 0.0000 36749.0643 0.0000 36749.0643 36749.0643 0.0000 LINE MINIMIZER BRACKET: DX 2.9154e-06 1.40783e-06 DU -0.000497558 0.000165446 DUDX -296.525 0.196929 143.476 LINE MINIMIZER REDUCING GRADIENT FROM 49022.9 TO 49.0229 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 268.1307 3113.8951 3543.6982 2134.3291 -34.3812 -1012.2703 0.0000 28757.6691 0.0000 36771.0707 0.0000 36771.0707 36771.0707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105064 DU 0 22.0063 DUDX -49022.9 -49022.9 91008.1 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 257.9891 3102.4711 3523.2596 2138.6370 -34.3703 -1013.5710 0.0000 28765.5948 0.0000 36740.0102 0.0000 36740.0102 36740.0102 0.0000 LINE MINIMIZER BRACKET: DX 0.00036806 0.000682577 DU -9.05414 31.0605 DUDX -49022.9 -84.7845 91008.1 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 258.3514 3103.1740 3523.8033 2138.0635 -34.3714 -1013.5048 0.0000 28764.7999 0.0000 36740.3159 0.0000 36740.3159 36740.3159 0.0000 LINE MINIMIZER BRACKET: DX 0.00036806 6.82577e-05 DU -9.05414 0.305747 DUDX -49022.9 -84.7845 9041.09 PRESSURE: 790 0 0 0 0 0 0 0 0 0 GPRESSURE: 790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 790 258.0188 3102.5370 3523.2989 2138.5782 -34.3704 -1013.5650 0.0000 28765.5152 0.0000 36740.0127 0.0000 36740.0127 36740.0127 0.0000 LINE MINIMIZER BRACKET: DX 0.00036806 6.82577e-06 DU -9.05414 0.00253498 DUDX -49022.9 -84.7845 827.643 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 257.9920 3102.4776 3523.2634 2138.6311 -34.3703 -1013.5704 0.0000 28765.5869 0.0000 36740.0102 0.0000 36740.0102 36740.0102 0.0000 LINE MINIMIZER BRACKET: DX 0.00036806 6.82577e-07 DU -9.05414 4.26033e-05 DUDX -49022.9 -84.7845 6.45126 LINE MINIMIZER REDUCING GRADIENT FROM 47245.5 TO 47.2455 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 268.0181 3107.7949 3539.5802 2135.3719 -34.3655 -1014.7767 0.0000 28754.1871 0.0000 36755.8099 0.0000 36755.8099 36755.8099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988518 DU 0 15.7996 DUDX -47245.5 -47245.5 78741.5 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 258.4914 3102.3995 3521.2011 2136.6294 -34.3688 -1014.3429 0.0000 28761.3158 0.0000 36731.3255 0.0000 36731.3255 36731.3255 0.0000 LINE MINIMIZER BRACKET: DX 0.000369318 0.000619199 DU -8.68468 24.4843 DUDX -47245.5 153.303 78741.5 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 258.2675 3102.2965 3520.9653 2136.7875 -34.3690 -1014.2829 0.0000 28761.7423 0.0000 36731.4071 0.0000 36731.4071 36731.4071 0.0000 LINE MINIMIZER BRACKET: DX 3.69318e-05 0.000619199 DU -0.0815436 24.4843 DUDX -4569.64 153.303 78741.5 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 258.4673 3102.3881 3521.1732 2136.6448 -34.3689 -1014.3371 0.0000 28761.3585 0.0000 36731.3259 0.0000 36731.3259 36731.3259 0.0000 LINE MINIMIZER BRACKET: DX 3.69318e-06 0.000619199 DU -0.00030946 24.4843 DUDX -318.814 153.303 78741.5 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 258.4836 3102.3957 3521.1920 2136.6344 -34.3689 -1014.3410 0.0000 28761.3296 0.0000 36731.3254 0.0000 36731.3254 36731.3254 0.0000 LINE MINIMIZER BRACKET: DX 2.4992e-06 1.19398e-06 DU -0.000429396 0.000119936 DUDX -318.814 0.674576 153.303 LINE MINIMIZER REDUCING GRADIENT FROM 47341 TO 47.341 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 269.2932 3106.3127 3527.8125 2127.9490 -34.3815 -1014.8070 0.0000 28750.2160 0.0000 36732.3947 0.0000 36732.3947 36732.3947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000942601 DU 0 1.06932 DUDX -47341 -47341 49794.9 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 260.2369 3102.3801 3519.3487 2131.8047 -34.3754 -1014.8761 0.0000 28755.8908 0.0000 36720.4099 0.0000 36720.4099 36720.4099 0.0000 LINE MINIMIZER BRACKET: DX 0.000460271 0.00048233 DU -10.9155 11.9849 DUDX -47341 -48.1093 49794.9 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 260.8094 3102.5915 3519.7150 2131.3636 -34.3760 -1014.8982 0.0000 28755.3222 0.0000 36720.5274 0.0000 36720.5274 36720.5274 0.0000 LINE MINIMIZER BRACKET: DX 0.000460271 4.8233e-05 DU -10.9155 0.117544 DUDX -47341 -48.1093 4922.75 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0196143 s/step 0.227017 days/ns 90.0391 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 260.2909 3102.3995 3519.3806 2131.7601 -34.3754 -1014.8786 0.0000 28755.8339 0.0000 36720.4108 0.0000 36720.4108 36720.4108 0.0000 LINE MINIMIZER BRACKET: DX 0.000460271 4.8233e-06 DU -10.9155 0.000901683 DUDX -47341 -48.1093 448.851 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 260.2424 3102.3821 3519.3519 2131.8002 -34.3754 -1014.8763 0.0000 28755.8849 0.0000 36720.4098 0.0000 36720.4098 36720.4098 0.0000 LINE MINIMIZER BRACKET: DX 4.93604e-07 4.3297e-06 DU -7.06494e-05 0.000972332 DUDX -48.1093 2.74779 448.851 LINE MINIMIZER REDUCING GRADIENT FROM 42077.5 TO 42.0775 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 269.5229 3105.2974 3532.4808 2130.3886 -34.4079 -1017.2464 0.0000 28743.4361 0.0000 36729.4714 0.0000 36729.4714 36729.4714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113962 DU 0 9.06159 DUDX -42077.5 -42077.5 57794.1 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 260.6875 3101.3456 3517.8709 2130.4021 -34.3895 -1016.2024 0.0000 28750.6353 0.0000 36710.3494 0.0000 36710.3494 36710.3494 0.0000 LINE MINIMIZER BRACKET: DX 0.000479248 0.000660375 DU -10.0604 19.122 DUDX -42077.5 58.396 57794.1 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 260.4175 3101.3015 3517.5590 2130.4894 -34.3881 -1016.0912 0.0000 28751.1594 0.0000 36710.4474 0.0000 36710.4474 36710.4474 0.0000 LINE MINIMIZER BRACKET: DX 4.79248e-05 0.000660375 DU -0.0980105 19.122 DUDX -4145.85 58.396 57794.1 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 260.6582 3101.3397 3517.8351 2130.4103 -34.3894 -1016.1915 0.0000 28750.6877 0.0000 36710.3502 0.0000 36710.3502 36710.3502 0.0000 LINE MINIMIZER BRACKET: DX 4.79248e-06 0.000660375 DU -0.000751547 19.122 DUDX -361.939 58.396 57794.1 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 260.6835 3101.3448 3517.8660 2130.4032 -34.3895 -1016.2009 0.0000 28750.6424 0.0000 36710.3494 0.0000 36710.3494 36710.3494 0.0000 LINE MINIMIZER BRACKET: DX 4.14228e-06 6.50193e-07 DU -0.000775041 2.34938e-05 DUDX -361.939 1.37023 58.396 LINE MINIMIZER REDUCING GRADIENT FROM 50005.5 TO 50.0055 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 268.3869 3109.1745 3524.8655 2125.7012 -34.4137 -1018.0928 0.0000 28737.8654 0.0000 36713.4870 0.0000 36713.4870 36713.4870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000961195 DU 0 3.13764 DUDX -50005.5 -50005.5 56727.4 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 260.4351 3102.8798 3515.3622 2127.5672 -34.4013 -1017.4240 0.0000 28744.6301 0.0000 36699.0490 0.0000 36699.0490 36699.0490 0.0000 LINE MINIMIZER BRACKET: DX 0.000451147 0.000510048 DU -11.3004 14.438 DUDX -50005.5 -53.1164 56727.4 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 260.8365 3103.2917 3515.7218 2127.3164 -34.4026 -1017.5251 0.0000 28743.9521 0.0000 36699.1907 0.0000 36699.1907 36699.1907 0.0000 LINE MINIMIZER BRACKET: DX 0.000451147 5.10048e-05 DU -11.3004 0.141653 DUDX -50005.5 -53.1164 5609.24 PRESSURE: 810 0 0 0 0 0 0 0 0 0 GPRESSURE: 810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 810 260.4714 3102.9188 3515.3922 2127.5414 -34.4015 -1017.4345 0.0000 28744.5623 0.0000 36699.0502 0.0000 36699.0502 36699.0502 0.0000 LINE MINIMIZER BRACKET: DX 0.000451147 5.10048e-06 DU -11.3004 0.00113711 DUDX -50005.5 -53.1164 512.977 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 260.4387 3102.8836 3515.3651 2127.5646 -34.4013 -1017.4251 0.0000 28744.6234 0.0000 36699.0491 0.0000 36699.0491 36699.0491 0.0000 LINE MINIMIZER BRACKET: DX 0.000451147 5.10048e-07 DU -11.3004 4.88732e-05 DUDX -50005.5 -53.1164 3.49151 LINE MINIMIZER REDUCING GRADIENT FROM 52608 TO 52.608 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 264.5165 3102.7881 3524.0359 2128.5438 -34.4288 -1020.4577 0.0000 28732.6093 0.0000 36697.6070 0.0000 36697.6070 36697.6070 0.0000 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 285.7228 3114.5705 3581.8473 2134.5970 -34.4533 -1021.3528 0.0000 28720.7053 0.0000 36781.6368 0.0000 36781.6368 36781.6368 0.0000 LINE MINIMIZER BRACKET: DX 0.000837317 0.000837317 DU -1.44208 84.0298 DUDX -52608 49221.7 151615 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 260.4271 3101.3547 3513.7128 2127.4354 -34.4159 -1019.2551 0.0000 28738.4000 0.0000 36687.6589 0.0000 36687.6589 36687.6589 0.0000 LINE MINIMIZER BRACKET: DX 0.000432812 0.000404505 DU -11.3902 9.94808 DUDX -52608 -16.073 49221.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 67133.3 TO 67.1333 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 320.9635 3130.2108 4005.6688 2157.9217 -34.4186 -1016.5821 0.0000 28738.2619 0.0000 37302.0261 0.0000 37302.0261 37302.0261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216656 DU 0 614.367 DUDX -67133.3 -67133.3 626354 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 257.7370 3100.3192 3511.6745 2126.3972 -34.4162 -1019.2755 0.0000 28738.3819 0.0000 36680.8181 0.0000 36680.8181 36680.8181 0.0000 LINE MINIMIZER BRACKET: DX 0.000216656 0.0019499 DU -6.84079 621.208 DUDX -67133.3 3978.67 626354 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 257.9188 3100.3835 3511.3554 2126.4601 -34.4161 -1019.2764 0.0000 28738.3837 0.0000 36680.8090 0.0000 36680.8090 36680.8090 0.0000 LINE MINIMIZER BRACKET: DX 0.00019499 2.16656e-05 DU -6.84994 0.00914983 DUDX -67133.3 -3130.26 3978.67 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 257.8363 3100.3541 3511.4817 2126.4313 -34.4161 -1019.2761 0.0000 28738.3829 0.0000 36680.7940 0.0000 36680.7940 36680.7940 0.0000 LINE MINIMIZER BRACKET: DX 9.54501e-06 1.21206e-05 DU -0.0149727 0.0241225 DUDX -3130.26 1.79655 3978.67 LINE MINIMIZER REDUCING GRADIENT FROM 31915.1 TO 31.9151 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 368.7530 3113.5764 3624.0922 2147.3765 -34.4124 -1022.8407 0.0000 28737.2044 0.0000 36933.7494 0.0000 36933.7494 36933.7494 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00300313 DU 0 252.955 DUDX -31915.1 -31915.1 199909 PRESSURE: 820 0 0 0 0 0 0 0 0 0 GPRESSURE: 820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 820 256.2051 3095.4987 3511.0748 2127.7511 -34.4158 -1020.1017 0.0000 28738.2178 0.0000 36674.2300 0.0000 36674.2300 36674.2300 0.0000 LINE MINIMIZER BRACKET: DX 0.000412608 0.00259052 DU -6.56403 259.519 DUDX -31915.1 92.5379 199909 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 256.1260 3095.8893 3510.8855 2127.5969 -34.4158 -1020.0240 0.0000 28738.2342 0.0000 36674.2921 0.0000 36674.2921 36674.2921 0.0000 LINE MINIMIZER BRACKET: DX 4.12608e-05 0.00259052 DU -0.06212 259.519 DUDX -3106.61 92.5379 199909 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 256.1948 3095.5368 3511.0535 2127.7355 -34.4158 -1020.0940 0.0000 28738.2194 0.0000 36674.2302 0.0000 36674.2302 36674.2302 0.0000 LINE MINIMIZER BRACKET: DX 4.12608e-06 0.00259052 DU -0.000251788 259.519 DUDX -227.358 92.5379 199909 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 256.2019 3095.5101 3511.0683 2127.7464 -34.4158 -1020.0994 0.0000 28738.2183 0.0000 36674.2300 0.0000 36674.2300 36674.2300 0.0000 LINE MINIMIZER BRACKET: DX 2.88287e-06 1.24321e-06 DU -0.000267218 1.54304e-05 DUDX -227.358 -3.84847 92.5379 LINE MINIMIZER REDUCING GRADIENT FROM 27391.6 TO 27.3916 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 330.5833 3123.8540 3698.2263 2154.0648 -34.4225 -1023.8164 0.0000 28735.9928 0.0000 36984.4822 0.0000 36984.4822 36984.4822 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035232 DU 0 310.252 DUDX -27391.6 -27391.6 203372 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 255.2131 3092.4293 3510.1231 2128.2339 -34.4165 -1021.0436 0.0000 28737.9493 0.0000 36668.4886 0.0000 36668.4886 36668.4886 0.0000 LINE MINIMIZER BRACKET: DX 0.000417951 0.00310525 DU -5.74138 315.994 DUDX -27391.6 -68.8477 203372 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 256.1972 3091.2626 3513.4339 2129.0551 -34.4171 -1021.6567 0.0000 28737.7502 0.0000 36671.6252 0.0000 36671.6252 36671.6252 0.0000 LINE MINIMIZER BRACKET: DX 0.000417951 0.000310525 DU -5.74138 3.13667 DUDX -27391.6 -68.8477 20276.9 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 255.2456 3092.2695 3510.2999 2128.2984 -34.4166 -1021.1083 0.0000 28737.9293 0.0000 36668.5180 0.0000 36668.5180 36668.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000417951 3.10525e-05 DU -5.74138 0.0294102 DUDX -27391.6 -68.8477 1964.22 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 255.2157 3092.4129 3510.1392 2128.2402 -34.4165 -1021.0501 0.0000 28737.9472 0.0000 36668.4886 0.0000 36668.4886 36668.4886 0.0000 LINE MINIMIZER BRACKET: DX 0.000417951 3.10525e-06 DU -5.74138 5.18445e-05 DUDX -27391.6 -68.8477 134.443 LINE MINIMIZER REDUCING GRADIENT FROM 28979.6 TO 28.9796 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 295.5759 3107.8993 3585.2809 2150.6081 -34.4921 -1029.0677 0.0000 28735.2164 0.0000 36811.0208 0.0000 36811.0208 36811.0208 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255182 DU 0 142.532 DUDX -28979.6 -28979.6 140116 PRESSURE: 830 0 0 0 0 0 0 0 0 0 GPRESSURE: 830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 830 253.6286 3089.4085 3508.4719 2130.5850 -34.4295 -1022.9441 0.0000 28737.4752 0.0000 36662.1956 0.0000 36662.1956 36662.1956 0.0000 LINE MINIMIZER BRACKET: DX 0.000435853 0.00211597 DU -6.29306 148.825 DUDX -28979.6 101.139 140116 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 253.6287 3089.6041 3508.3689 2130.3231 -34.4282 -1022.7644 0.0000 28737.5223 0.0000 36662.2546 0.0000 36662.2546 36662.2546 0.0000 LINE MINIMIZER BRACKET: DX 4.35853e-05 0.00211597 DU -0.0590205 148.825 DUDX -2806.25 101.139 140116 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 253.6271 3089.4270 3508.4589 2130.5585 -34.4294 -1022.9262 0.0000 28737.4800 0.0000 36662.1959 0.0000 36662.1959 36662.1959 0.0000 LINE MINIMIZER BRACKET: DX 4.35853e-06 0.00211597 DU -0.000310082 148.825 DUDX -189.588 101.139 140116 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 253.6281 3089.4139 3508.4680 2130.5772 -34.4294 -1022.9388 0.0000 28737.4766 0.0000 36662.1955 0.0000 36662.1955 36662.1955 0.0000 LINE MINIMIZER BRACKET: DX 3.07919e-06 1.27935e-06 DU -0.000344239 3.41576e-05 DUDX -189.588 15.8034 101.139 LINE MINIMIZER REDUCING GRADIENT FROM 29954.3 TO 29.9543 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 277.5766 3093.5864 3575.8112 2150.7997 -34.4945 -1029.5602 0.0000 28734.7116 0.0000 36768.4307 0.0000 36768.4307 36768.4307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204621 DU 0 106.235 DUDX -29954.3 -29954.3 132611 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 252.7355 3086.1461 3506.9681 2132.8868 -34.4416 -1024.6128 0.0000 28736.9668 0.0000 36656.6489 0.0000 36656.6489 36656.6489 0.0000 LINE MINIMIZER BRACKET: DX 0.00037432 0.00167189 DU -5.54665 111.782 DUDX -29954.3 288.502 132611 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 252.7186 3086.3917 3506.8337 2132.6278 -34.4404 -1024.4547 0.0000 28737.0177 0.0000 36656.6945 0.0000 36656.6945 36656.6945 0.0000 LINE MINIMIZER BRACKET: DX 3.7432e-05 0.00167189 DU -0.0456067 111.782 DUDX -2727.43 288.502 132611 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 252.7327 3086.1699 3506.9518 2132.8606 -34.4414 -1024.5971 0.0000 28736.9718 0.0000 36656.6483 0.0000 36656.6483 36656.6483 0.0000 LINE MINIMIZER BRACKET: DX 3.36888e-05 3.7432e-06 DU -0.0461527 0.000546016 DUDX -2727.43 -13.0011 288.502 LINE MINIMIZER REDUCING GRADIENT FROM 28935.8 TO 28.9358 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 271.9216 3084.1692 3547.7942 2147.6448 -34.4755 -1030.6176 0.0000 28734.1201 0.0000 36720.5569 0.0000 36720.5569 36720.5569 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178327 DU 0 63.9085 DUDX -28935.8 -28935.8 100595 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 252.2138 3082.2518 3505.7209 2135.1338 -34.4492 -1026.3353 0.0000 28736.3310 0.0000 36650.8669 0.0000 36650.8669 36650.8669 0.0000 LINE MINIMIZER BRACKET: DX 0.000398313 0.00138496 DU -5.78148 69.69 DUDX -28935.8 -60.5435 100595 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 252.6770 3081.3578 3506.6890 2136.0626 -34.4518 -1026.8867 0.0000 28736.1087 0.0000 36651.5565 0.0000 36651.5565 36651.5565 0.0000 LINE MINIMIZER BRACKET: DX 0.000398313 0.000138496 DU -5.78148 0.689645 DUDX -28935.8 -60.5435 10020.6 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 252.2452 3082.1515 3505.7852 2135.2235 -34.4494 -1026.3916 0.0000 28736.3088 0.0000 36650.8730 0.0000 36650.8730 36650.8730 0.0000 LINE MINIMIZER BRACKET: DX 0.000398313 1.38496e-05 DU -5.78148 0.00617376 DUDX -28935.8 -60.5435 946.894 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 252.2168 3082.2416 3505.7270 2135.1428 -34.4492 -1026.3409 0.0000 28736.3288 0.0000 36650.8669 0.0000 36650.8669 36650.8669 0.0000 LINE MINIMIZER BRACKET: DX 0.000398313 1.38496e-06 DU -5.78148 2.96033e-05 DUDX -28935.8 -60.5435 40.1915 LINE MINIMIZER REDUCING GRADIENT FROM 29864.7 TO 29.8647 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 268.9368 3075.6417 3535.8204 2147.8736 -34.4444 -1034.0865 0.0000 28733.2668 0.0000 36693.0083 0.0000 36693.0083 36693.0083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149506 DU 0 42.1414 DUDX -29864.7 -29864.7 85784.3 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 252.5744 3077.5851 3504.9319 2137.6426 -34.4481 -1028.6679 0.0000 28735.5382 0.0000 36645.1562 0.0000 36645.1562 36645.1562 0.0000 LINE MINIMIZER BRACKET: DX 0.000384565 0.00111049 DU -5.71066 47.8521 DUDX -29864.7 139.055 85784.3 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 252.4158 3077.9586 3504.7422 2137.3685 -34.4482 -1028.4456 0.0000 28735.6172 0.0000 36645.2084 0.0000 36645.2084 36645.2084 0.0000 LINE MINIMIZER BRACKET: DX 3.84565e-05 0.00111049 DU -0.0521913 47.8521 DUDX -2854.01 139.055 85784.3 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 252.5573 3077.6215 3504.9102 2137.6150 -34.4481 -1028.6457 0.0000 28735.5460 0.0000 36645.1562 0.0000 36645.1562 36645.1562 0.0000 LINE MINIMIZER BRACKET: DX 3.46109e-05 3.84565e-06 DU -0.0522096 1.82831e-05 DUDX -2854.01 -160.174 139.055 LINE MINIMIZER REDUCING GRADIENT FROM 27228.7 TO 27.2287 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 263.6003 3083.0245 3529.1303 2137.3904 -34.4555 -1033.6248 0.0000 28732.4055 0.0000 36677.4706 0.0000 36677.4706 36677.4706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146748 DU 0 32.3144 DUDX -27228.7 -27228.7 71239.4 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 252.5542 3076.4025 3503.9346 2136.8167 -34.4503 -1030.3032 0.0000 28734.6750 0.0000 36639.6295 0.0000 36639.6295 36639.6295 0.0000 LINE MINIMIZER BRACKET: DX 0.000405667 0.00106181 DU -5.52676 37.8412 DUDX -27228.7 -10.0272 71239.4 LINE MINIMIZER REDUCING GRADIENT FROM 28108.5 TO 28.1085 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 261.7701 3074.2067 3518.3852 2144.1911 -34.4475 -1035.8644 0.0000 28731.1911 0.0000 36659.4323 0.0000 36659.4323 36659.4323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129807 DU 0 19.8029 DUDX -28108.5 -28108.5 58475.9 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 252.7512 3073.5415 3502.0867 2138.6207 -34.4497 -1032.3648 0.0000 28733.5432 0.0000 36633.7289 0.0000 36633.7289 36633.7289 0.0000 LINE MINIMIZER BRACKET: DX 0.000420704 0.000877369 DU -5.90059 25.7035 DUDX -28108.5 45.6812 58475.9 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 252.6112 3073.7349 3501.9883 2138.4150 -34.4498 -1032.1698 0.0000 28733.6563 0.0000 36633.7861 0.0000 36633.7861 36633.7861 0.0000 LINE MINIMIZER BRACKET: DX 4.20704e-05 0.000877369 DU -0.0572547 25.7035 DUDX -2766.38 45.6812 58475.9 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 252.7360 3073.5599 3502.0741 2138.5999 -34.4497 -1032.3454 0.0000 28733.5545 0.0000 36633.7293 0.0000 36633.7293 36633.7293 0.0000 LINE MINIMIZER BRACKET: DX 4.20704e-06 0.000877369 DU -0.000402916 25.7035 DUDX -235.485 45.6812 58475.9 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 252.7487 3073.5444 3502.0846 2138.6173 -34.4497 -1032.3616 0.0000 28733.5450 0.0000 36633.7289 0.0000 36633.7289 36633.7289 0.0000 LINE MINIMIZER BRACKET: DX 3.52772e-06 6.79315e-07 DU -0.000414998 1.20813e-05 DUDX -235.485 0.281602 45.6812 LINE MINIMIZER REDUCING GRADIENT FROM 31180 TO 31.18 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 258.2794 3073.6699 3509.9920 2139.4960 -34.4784 -1036.5570 0.0000 28729.8724 0.0000 36640.2743 0.0000 36640.2743 36640.2743 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109741 DU 0 6.54545 DUDX -31180 -31180 43183 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 252.5990 3071.7035 3500.6356 2138.4396 -34.4620 -1034.3765 0.0000 28732.0006 0.0000 36626.5398 0.0000 36626.5398 36626.5398 0.0000 LINE MINIMIZER BRACKET: DX 0.000460597 0.000636814 DU -7.18905 13.7345 DUDX -31180 -23.4352 43183 LINE MINIMIZER REDUCING GRADIENT FROM 30055.3 TO 30.0553 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 256.7740 3073.5584 3513.2787 2139.5927 -34.4884 -1039.6824 0.0000 28728.0187 0.0000 36637.0518 0.0000 36637.0518 36637.0518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109767 DU 0 10.512 DUDX -30055.3 -30055.3 49247.5 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 251.9186 3070.7022 3500.0486 2138.2231 -34.4722 -1036.6275 0.0000 28730.4879 0.0000 36620.2807 0.0000 36620.2807 36620.2807 0.0000 LINE MINIMIZER BRACKET: DX 0.000416213 0.000681453 DU -6.2591 16.7711 DUDX -30055.3 -13.9897 49247.5 LINE MINIMIZER REDUCING GRADIENT FROM 28479.3 TO 28.4793 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 256.4633 3079.4867 3508.6950 2132.4696 -34.4812 -1040.1106 0.0000 28726.2549 0.0000 36628.7777 0.0000 36628.7777 36628.7777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113053 DU 0 8.497 DUDX -28479.3 -28479.3 43649.8 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 251.0861 3072.5783 3498.7212 2135.4255 -34.4760 -1038.2483 0.0000 28728.8102 0.0000 36613.8970 0.0000 36613.8970 36613.8970 0.0000 LINE MINIMIZER BRACKET: DX 0.000447235 0.000683294 DU -6.38369 14.8807 DUDX -28479.3 -45.2142 43649.8 PRESSURE: 860 0 0 0 0 0 0 0 0 0 GPRESSURE: 860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 860 251.2612 3073.0495 3499.0640 2135.0582 -34.4766 -1038.4678 0.0000 28728.5543 0.0000 36614.0428 0.0000 36614.0428 36614.0428 0.0000 LINE MINIMIZER BRACKET: DX 0.000447235 6.83294e-05 DU -6.38369 0.14574 DUDX -28479.3 -45.2142 4310.82 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 251.1000 3072.6233 3498.7490 2135.3880 -34.4761 -1038.2706 0.0000 28728.7847 0.0000 36613.8983 0.0000 36613.8983 36613.8983 0.0000 LINE MINIMIZER BRACKET: DX 0.000447235 6.83294e-06 DU -6.38369 0.00123806 DUDX -28479.3 -45.2142 390.253 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 251.0875 3072.5828 3498.7239 2135.4217 -34.4760 -1038.2505 0.0000 28728.8077 0.0000 36613.8970 0.0000 36613.8970 36613.8970 0.0000 LINE MINIMIZER BRACKET: DX 0.000447235 6.83294e-07 DU -6.38369 1.73133e-05 DUDX -28479.3 -45.2142 -1.66866 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 251.0861 3072.5783 3498.7212 2135.4255 -34.4760 -1038.2483 0.0000 28728.8102 0.0000 36613.8970 0.0000 36613.8970 36613.8970 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 29474.5 TO 29.4745 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 257.1533 3075.2258 3506.9910 2136.0218 -34.4832 -1042.8265 0.0000 28724.1976 0.0000 36622.2798 0.0000 36622.2798 36622.2798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107248 DU 0 8.3828 DUDX -29474.5 -29474.5 45036.7 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 251.2913 3072.0425 3497.0554 2135.0645 -34.4791 -1040.3012 0.0000 28726.9842 0.0000 36607.6576 0.0000 36607.6576 36607.6576 0.0000 LINE MINIMIZER BRACKET: DX 0.000423842 0.000648637 DU -6.23943 14.6222 DUDX -29474.5 22.4553 45036.7 LINE MINIMIZER REDUCING GRADIENT FROM 27589.6 TO 27.5896 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 258.4886 3079.0337 3508.0824 2128.4688 -34.4988 -1043.5092 0.0000 28722.1234 0.0000 36618.1890 0.0000 36618.1890 36618.1890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113442 DU 0 10.5314 DUDX -27589.6 -27589.6 46214.9 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 251.5208 3073.1345 3496.2091 2132.0187 -34.4868 -1041.7618 0.0000 28725.1623 0.0000 36601.7968 0.0000 36601.7968 36601.7968 0.0000 LINE MINIMIZER BRACKET: DX 0.000424402 0.000710014 DU -5.86079 16.3922 DUDX -27589.6 -20.3174 46214.9 LINE MINIMIZER REDUCING GRADIENT FROM 27955.1 TO 27.9551 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 261.2519 3077.7489 3505.1168 2128.3170 -34.5037 -1046.0608 0.0000 28719.7373 0.0000 36611.6075 0.0000 36611.6075 36611.6075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113118 DU 0 9.81069 DUDX -27955.1 -27955.1 45201.9 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 252.6311 3073.3880 3494.7441 2130.0826 -34.4936 -1043.6677 0.0000 28723.0883 0.0000 36595.7728 0.0000 36595.7728 36595.7728 0.0000 LINE MINIMIZER BRACKET: DX 0.000431667 0.000699514 DU -6.02397 15.8347 DUDX -27955.1 31.5915 45201.9 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 252.3753 3073.2790 3494.6197 2130.2471 -34.4929 -1043.4919 0.0000 28723.2955 0.0000 36595.8318 0.0000 36595.8318 36595.8318 0.0000 LINE MINIMIZER BRACKET: DX 4.31667e-05 0.000699514 DU -0.058949 15.8347 DUDX -2763.38 31.5915 45201.9 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 252.6041 3073.3763 3494.7290 2130.0988 -34.4935 -1043.6503 0.0000 28723.1090 0.0000 36595.7733 0.0000 36595.7733 36595.7733 0.0000 LINE MINIMIZER BRACKET: DX 4.31667e-06 0.000699514 DU -0.000426047 15.8347 DUDX -247.868 31.5915 45201.9 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 252.6278 3073.3866 3494.7422 2130.0846 -34.4936 -1043.6656 0.0000 28723.0908 0.0000 36595.7728 0.0000 36595.7728 36595.7728 0.0000 LINE MINIMIZER BRACKET: DX 3.79334e-06 5.23336e-07 DU -0.000434477 8.43048e-06 DUDX -247.868 -2.28852 31.5915 LINE MINIMIZER REDUCING GRADIENT FROM 28586 TO 28.586 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 259.2824 3076.6234 3508.5574 2126.4198 -34.5090 -1047.8471 0.0000 28717.0743 0.0000 36605.6013 0.0000 36605.6013 36605.6013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112931 DU 0 9.82847 DUDX -28586 -28586 45990.2 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 253.0360 3073.1135 3494.5373 2128.1612 -34.4997 -1045.5434 0.0000 28720.7805 0.0000 36589.5854 0.0000 36589.5854 36589.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000432869 0.000696444 DU -6.18738 16.0158 DUDX -28586 -0.559386 45990.2 LINE MINIMIZER REDUCING GRADIENT FROM 32198.5 TO 32.1985 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 256.9819 3084.0921 3499.2033 2123.1404 -34.5137 -1049.5640 0.0000 28714.1838 0.0000 36593.5237 0.0000 36593.5237 36593.5237 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102526 DU 0 3.93827 DUDX -32198.5 -32198.5 39856.4 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 252.3387 3076.1797 3492.5911 2125.4157 -34.5063 -1047.6333 0.0000 28717.8291 0.0000 36582.2148 0.0000 36582.2148 36582.2148 0.0000 LINE MINIMIZER BRACKET: DX 0.000457994 0.00056727 DU -7.37068 11.3089 DUDX -32198.5 7.65504 39856.4 LINE MINIMIZER REDUCING GRADIENT FROM 30445.4 TO 30.4454 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 256.6082 3079.4859 3504.0172 2129.5499 -34.5398 -1052.6777 0.0000 28710.4443 0.0000 36592.8881 0.0000 36592.8881 36592.8881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112312 DU 0 10.6733 DUDX -30445.4 -30445.4 49347 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 251.6315 3075.7213 3491.3083 2126.4099 -34.5195 -1049.8510 0.0000 28715.0101 0.0000 36575.7105 0.0000 36575.7105 36575.7105 0.0000 LINE MINIMIZER BRACKET: DX 0.000427975 0.00069515 DU -6.50425 17.1776 DUDX -30445.4 34.2249 49347 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 251.5727 3075.6721 3491.1232 2126.2783 -34.5182 -1049.6457 0.0000 28715.2916 0.0000 36575.7741 0.0000 36575.7741 36575.7741 0.0000 LINE MINIMIZER BRACKET: DX 4.27975e-05 0.00069515 DU -0.0635766 17.1776 DUDX -3009.52 34.2249 49347 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 251.6243 3075.7154 3491.2867 2126.3964 -34.5194 -1049.8307 0.0000 28715.0381 0.0000 36575.7109 0.0000 36575.7109 36575.7109 0.0000 LINE MINIMIZER BRACKET: DX 4.27975e-06 0.00069515 DU -0.000428317 17.1776 DUDX -270.108 34.2249 49347 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 251.6306 3075.7205 3491.3055 2126.4081 -34.5195 -1049.8485 0.0000 28715.0137 0.0000 36575.7105 0.0000 36575.7105 36575.7105 0.0000 LINE MINIMIZER BRACKET: DX 3.73444e-06 5.45303e-07 DU -0.000433539 5.22169e-06 DUDX -270.108 -4.55138 34.2249 LINE MINIMIZER REDUCING GRADIENT FROM 31718.7 TO 31.7187 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 258.0625 3081.6726 3507.8267 2124.4895 -34.5650 -1053.4283 0.0000 28706.7355 0.0000 36590.7935 0.0000 36590.7935 36590.7935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112744 DU 0 15.083 DUDX -31718.7 -31718.7 58461.3 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 250.8449 3075.9690 3491.2876 2125.1563 -34.5360 -1051.3962 0.0000 28712.0967 0.0000 36569.4223 0.0000 36569.4223 36569.4223 0.0000 LINE MINIMIZER BRACKET: DX 0.000396494 0.000730951 DU -6.28819 21.3711 DUDX -31718.7 1.7041 58461.3 LINE MINIMIZER REDUCING GRADIENT FROM 28930.4 TO 28.9304 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 259.8347 3076.4148 3509.5124 2132.3027 -34.5472 -1056.1795 0.0000 28702.7554 0.0000 36590.0933 0.0000 36590.0933 36590.0933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013112 DU 0 20.671 DUDX -28930.4 -28930.4 60470.1 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 250.6072 3074.0760 3490.5808 2126.7581 -34.5401 -1053.2661 0.0000 28709.0669 0.0000 36563.2828 0.0000 36563.2828 36563.2828 0.0000 LINE MINIMIZER BRACKET: DX 0.000424355 0.000886842 DU -6.13952 26.8105 DUDX -28930.4 -4.32524 60470.1 LINE MINIMIZER REDUCING GRADIENT FROM 27641.9 TO 27.6419 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 262.0352 3079.3359 3510.4615 2134.8117 -34.5683 -1055.9639 0.0000 28698.5781 0.0000 36594.6903 0.0000 36594.6903 36594.6903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149035 DU 0 31.4075 DUDX -27641.9 -27641.9 69884.4 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 250.1455 3073.1144 3488.7499 2128.2870 -34.5486 -1054.4011 0.0000 28706.0829 0.0000 36557.4300 0.0000 36557.4300 36557.4300 0.0000 LINE MINIMIZER BRACKET: DX 0.000422821 0.00106753 DU -5.85281 37.2603 DUDX -27641.9 -33.7885 69884.4 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 250.4925 3073.1792 3489.2217 2128.7673 -34.5507 -1054.6417 0.0000 28705.3305 0.0000 36557.7988 0.0000 36557.7988 36557.7988 0.0000 LINE MINIMIZER BRACKET: DX 0.000422821 0.000106753 DU -5.85281 0.368829 DUDX -27641.9 -33.7885 6945.3 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 250.1718 3073.1153 3488.7801 2128.3333 -34.5488 -1054.4260 0.0000 28706.0076 0.0000 36557.4333 0.0000 36557.4333 36557.4333 0.0000 LINE MINIMIZER BRACKET: DX 0.000422821 1.06753e-05 DU -5.85281 0.00333542 DUDX -27641.9 -33.7885 663.965 PRESSURE: 890 0 0 0 0 0 0 0 0 0 GPRESSURE: 890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 890 250.1480 3073.1144 3488.7527 2128.2916 -34.5486 -1054.4036 0.0000 28706.0754 0.0000 36557.4300 0.0000 36557.4300 36557.4300 0.0000 LINE MINIMIZER BRACKET: DX 0.000422821 1.06753e-06 DU -5.85281 1.91732e-05 DUDX -27641.9 -33.7885 35.9852 LINE MINIMIZER REDUCING GRADIENT FROM 27974.1 TO 27.9741 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 266.5057 3079.0148 3520.7183 2139.1136 -34.6355 -1058.0558 0.0000 28694.0730 0.0000 36606.7342 0.0000 36606.7342 36606.7342 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162727 DU 0 49.3042 DUDX -27974.1 -27974.1 88667 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 250.0195 3071.8949 3487.1483 2129.9333 -34.5699 -1055.6647 0.0000 28703.1843 0.0000 36551.9456 0.0000 36551.9456 36551.9456 0.0000 LINE MINIMIZER BRACKET: DX 0.000390589 0.00123668 DU -5.48444 54.7886 DUDX -27974.1 -75.2227 88667 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 250.5133 3071.8564 3487.8567 2130.5784 -34.5766 -1056.0138 0.0000 28702.2703 0.0000 36552.4847 0.0000 36552.4847 36552.4847 0.0000 LINE MINIMIZER BRACKET: DX 0.000390589 0.000123668 DU -5.48444 0.539117 DUDX -27974.1 -75.2227 8794.71 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 250.0574 3071.8835 3487.1927 2129.9951 -34.5706 -1055.7007 0.0000 28703.0929 0.0000 36551.9502 0.0000 36551.9502 36551.9502 0.0000 LINE MINIMIZER BRACKET: DX 0.000390589 1.23668e-05 DU -5.48444 0.00458567 DUDX -27974.1 -75.2227 811.254 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 250.0232 3071.8937 3487.1524 2129.9394 -34.5700 -1055.6684 0.0000 28703.1751 0.0000 36551.9455 0.0000 36551.9455 36551.9455 0.0000 LINE MINIMIZER BRACKET: DX 1.23668e-06 1.11301e-05 DU -3.27102e-05 0.00461838 DUDX -75.2227 13.4174 811.254 LINE MINIMIZER REDUCING GRADIENT FROM 29771.6 TO 29.7716 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 271.2517 3066.1488 3524.5676 2147.1449 -34.6454 -1061.4286 0.0000 28690.1453 0.0000 36603.1844 0.0000 36603.1844 36603.1844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161623 DU 0 51.2388 DUDX -29771.6 -29771.6 92401.3 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 250.6785 3067.4219 3487.0124 2133.1299 -34.5886 -1057.4898 0.0000 28700.0078 0.0000 36546.1720 0.0000 36546.1720 36546.1720 0.0000 LINE MINIMIZER BRACKET: DX 0.000391363 0.00122486 DU -5.77355 57.0124 DUDX -29771.6 228.463 92401.3 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 250.4842 3067.7807 3486.7565 2132.7827 -34.5868 -1057.3198 0.0000 28700.3241 0.0000 36546.2215 0.0000 36546.2215 36546.2215 0.0000 LINE MINIMIZER BRACKET: DX 3.91363e-05 0.00122486 DU -0.0495045 57.0124 DUDX -2760.92 228.463 92401.3 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 250.6578 3067.4569 3486.9841 2133.0949 -34.5885 -1057.4729 0.0000 28700.0394 0.0000 36546.1717 0.0000 36546.1717 36546.1717 0.0000 LINE MINIMIZER BRACKET: DX 3.52227e-05 3.91363e-06 DU -0.0498319 0.000327332 DUDX -2760.92 -70.3631 228.463 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0195273 s/step 0.226011 days/ns 90.0391 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 250.6625 3067.4489 3486.9905 2133.1029 -34.5885 -1057.4768 0.0000 28700.0322 0.0000 36546.1717 0.0000 36546.1717 36546.1717 0.0000 LINE MINIMIZER BRACKET: DX 8.94062e-07 3.01957e-06 DU -1.11379e-05 0.00033847 DUDX -70.3631 -2.09449 228.463 LINE MINIMIZER REDUCING GRADIENT FROM 28270.4 TO 28.2704 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 271.6610 3066.6991 3529.2707 2145.7785 -34.6471 -1061.5095 0.0000 28687.1551 0.0000 36604.4078 0.0000 36604.4078 36604.4078 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162668 DU 0 58.2362 DUDX -28270.4 -28270.4 99815.7 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 251.2286 3064.5971 3486.4770 2134.9390 -34.6018 -1058.7335 0.0000 28697.1803 0.0000 36541.0867 0.0000 36541.0867 36541.0867 0.0000 LINE MINIMIZER BRACKET: DX 0.000358875 0.00126781 DU -5.08494 63.3211 DUDX -28270.4 -42.8442 99815.7 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 251.9793 3063.9527 3487.6266 2135.7173 -34.6065 -1059.1281 0.0000 28696.1743 0.0000 36541.7154 0.0000 36541.7154 36541.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.000358875 0.000126781 DU -5.08494 0.62871 DUDX -28270.4 -42.8442 9962.76 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 251.2908 3064.5242 3486.5606 2135.0138 -34.6023 -1058.7741 0.0000 28697.0796 0.0000 36541.0925 0.0000 36541.0925 36541.0925 0.0000 LINE MINIMIZER BRACKET: DX 0.000358875 1.26781e-05 DU -5.08494 0.0057735 DUDX -28270.4 -42.8442 957.031 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 251.2347 3064.5898 3486.4851 2134.9464 -34.6019 -1058.7376 0.0000 28697.1702 0.0000 36541.0867 0.0000 36541.0867 36541.0867 0.0000 LINE MINIMIZER BRACKET: DX 1.26781e-06 1.14103e-05 DU -7.57427e-06 0.00578108 DUDX -42.8442 57.1356 957.031 LINE MINIMIZER REDUCING GRADIENT FROM 25987.7 TO 25.9877 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 273.1454 3063.5664 3513.1883 2156.8371 -34.6368 -1065.2517 0.0000 28683.4420 0.0000 36590.2907 0.0000 36590.2907 36590.2907 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178511 DU 0 49.204 DUDX -25987.7 -25987.7 80984.8 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 251.9608 3061.3348 3484.3392 2139.3325 -34.6108 -1060.7142 0.0000 28693.8263 0.0000 36535.4685 0.0000 36535.4685 36535.4685 0.0000 LINE MINIMIZER BRACKET: DX 0.000433143 0.00135196 DU -5.6182 54.8222 DUDX -25987.7 39.0259 80984.8 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 251.7556 3061.5740 3484.3039 2138.8672 -34.6099 -1060.5279 0.0000 28694.1603 0.0000 36535.5231 0.0000 36535.5231 36535.5231 0.0000 LINE MINIMIZER BRACKET: DX 4.33143e-05 0.00135196 DU -0.0546338 54.8222 DUDX -2561.71 39.0259 80984.8 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 251.9389 3061.3579 3484.3332 2139.2857 -34.6107 -1060.6957 0.0000 28693.8596 0.0000 36535.4689 0.0000 36535.4689 36535.4689 0.0000 LINE MINIMIZER BRACKET: DX 4.33143e-06 0.00135196 DU -0.000366458 54.8222 DUDX -221.028 39.0259 80984.8 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 910 251.9573 3061.3384 3484.3382 2139.3251 -34.6108 -1060.7113 0.0000 28693.8315 0.0000 36535.4684 0.0000 36535.4684 36535.4684 0.0000 LINE MINIMIZER BRACKET: DX 3.64779e-06 6.83644e-07 DU -0.000426851 6.03932e-05 DUDX -221.028 -2.01874 39.0259 LINE MINIMIZER REDUCING GRADIENT FROM 26556.6 TO 26.5566 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 270.2082 3067.5470 3515.5960 2145.6777 -34.6978 -1064.0312 0.0000 28679.6911 0.0000 36579.9912 0.0000 36579.9912 36579.9912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173415 DU 0 44.5227 DUDX -26556.6 -26556.6 77954.9 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 252.0119 3060.0559 3483.8165 2140.0851 -34.6333 -1061.9514 0.0000 28690.2232 0.0000 36529.6078 0.0000 36529.6078 36529.6078 0.0000 LINE MINIMIZER BRACKET: DX 0.000440865 0.00129329 DU -5.86064 50.3833 DUDX -26556.6 -23.705 77954.9 LINE MINIMIZER REDUCING GRADIENT FROM 25175.4 TO 25.1754 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 272.8084 3060.5790 3514.9692 2153.5185 -34.7019 -1065.2791 0.0000 28676.2998 0.0000 36578.1938 0.0000 36578.1938 36578.1938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017111 DU 0 48.586 DUDX -25175.4 -25175.4 81912.8 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 252.6700 3057.3809 3482.8471 2142.4082 -34.6497 -1063.0482 0.0000 28686.9399 0.0000 36524.5482 0.0000 36524.5482 36524.5482 0.0000 LINE MINIMIZER BRACKET: DX 0.000402069 0.00130903 DU -5.05965 53.6456 DUDX -25175.4 8.57026 81912.8 LINE MINIMIZER REDUCING GRADIENT FROM 23124.1 TO 23.1241 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 266.9050 3060.5202 3504.3553 2156.0767 -34.7111 -1065.4598 0.0000 28672.8560 0.0000 36560.5424 0.0000 36560.5424 36560.5424 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179202 DU 0 35.9943 DUDX -23124.1 -23124.1 63329 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 253.2410 3055.4075 3480.6178 2145.2127 -34.6665 -1063.9726 0.0000 28683.1588 0.0000 36518.9988 0.0000 36518.9988 36518.9988 0.0000 LINE MINIMIZER BRACKET: DX 0.000479507 0.00131252 DU -5.54935 41.5436 DUDX -23124.1 -15.7773 63329 LINE MINIMIZER REDUCING GRADIENT FROM 29562.8 TO 29.5628 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 270.7834 3059.1887 3500.7095 2154.5417 -34.7360 -1068.7624 0.0000 28667.8546 0.0000 36549.5796 0.0000 36549.5796 36549.5796 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146097 DU 0 30.5808 DUDX -29562.8 -29562.8 71339.6 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 253.8529 3053.8070 3479.5001 2147.2187 -34.6873 -1065.6736 0.0000 28678.6645 0.0000 36512.6822 0.0000 36512.6822 36512.6822 0.0000 LINE MINIMIZER BRACKET: DX 0.000427675 0.0010333 DU -6.31659 36.8974 DUDX -29562.8 22.2043 71339.6 LINE MINIMIZER REDUCING GRADIENT FROM 29358.3 TO 29.3583 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 272.3306 3060.6959 3508.5178 2152.5488 -34.7516 -1070.4967 0.0000 28662.7136 0.0000 36551.5584 0.0000 36551.5584 36551.5584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148057 DU 0 38.8762 DUDX -29358.3 -29358.3 81593.2 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 255.0791 3053.5417 3478.1218 2147.6827 -34.7046 -1067.1973 0.0000 28674.4409 0.0000 36506.9644 0.0000 36506.9644 36506.9644 0.0000 LINE MINIMIZER BRACKET: DX 0.000390779 0.00108979 DU -5.71786 44.5941 DUDX -29358.3 80.1824 81593.2 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 254.8389 3053.5011 3477.9660 2147.6057 -34.7029 -1067.0529 0.0000 28674.8628 0.0000 36507.0187 0.0000 36507.0187 36507.0187 0.0000 LINE MINIMIZER BRACKET: DX 3.90779e-05 0.00108979 DU -0.0543024 44.5941 DUDX -2859.66 80.1824 81593.2 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 255.0539 3053.5370 3478.1033 2147.6747 -34.7045 -1067.1829 0.0000 28674.4831 0.0000 36506.9646 0.0000 36506.9646 36506.9646 0.0000 LINE MINIMIZER BRACKET: DX 3.90779e-06 0.00108979 DU -0.000238703 44.5941 DUDX -213.758 80.1824 81593.2 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 255.0720 3053.5404 3478.1165 2147.6804 -34.7046 -1067.1932 0.0000 28674.4529 0.0000 36506.9644 0.0000 36506.9644 36506.9644 0.0000 LINE MINIMIZER BRACKET: DX 2.79877e-06 1.10903e-06 DU -0.000244882 6.17905e-06 DUDX -213.758 -3.23645 80.1824 LINE MINIMIZER REDUCING GRADIENT FROM 29894.6 TO 29.8946 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 258.6488 3054.5755 3479.8390 2151.4720 -34.7563 -1071.7131 0.0000 28658.4377 0.0000 36496.5035 0.0000 36496.5035 36496.5035 0.0000 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 278.7077 3065.8433 3512.6679 2158.8461 -34.8031 -1074.3318 0.0000 28642.5597 0.0000 36549.4897 0.0000 36549.4897 36549.4897 0.0000 LINE MINIMIZER BRACKET: DX 0.00140706 0.00140706 DU -10.4609 52.9862 DUDX -29894.6 15066.6 60315.4 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 255.6583 3053.0947 3475.7645 2149.8009 -34.7395 -1070.4045 0.0000 28663.7845 0.0000 36492.9589 0.0000 36492.9589 36492.9589 0.0000 LINE MINIMIZER BRACKET: DX 0.000935979 0.000471077 DU -14.0055 3.54463 DUDX -29894.6 -14.1112 15066.6 LINE MINIMIZER REDUCING GRADIENT FROM 88551.7 TO 88.5517 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 261.8719 3052.4674 3520.6757 2152.7815 -34.7332 -1076.2122 0.0000 28647.9613 0.0000 36524.8125 0.0000 36524.8125 36524.8125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000917027 DU 0 31.8536 DUDX -88551.7 -88551.7 156945 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 255.2919 3051.0742 3472.2882 2149.1693 -34.7378 -1072.7284 0.0000 28658.0865 0.0000 36478.4440 0.0000 36478.4440 36478.4440 0.0000 LINE MINIMIZER BRACKET: DX 0.000329329 0.000587698 DU -14.5149 46.3685 DUDX -88551.7 329.814 156945 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 255.1985 3051.1859 3471.6387 2149.1462 -34.7380 -1072.5079 0.0000 28658.6556 0.0000 36478.5790 0.0000 36478.5790 36478.5790 0.0000 LINE MINIMIZER BRACKET: DX 3.29329e-05 0.000587698 DU -0.135054 46.3685 DUDX -8533.41 329.814 156945 PRESSURE: 930 0 0 0 0 0 0 0 0 0 GPRESSURE: 930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 930 255.2813 3051.0845 3472.2133 2149.1661 -34.7378 -1072.7065 0.0000 28658.1433 0.0000 36478.4442 0.0000 36478.4442 36478.4442 0.0000 LINE MINIMIZER BRACKET: DX 3.29329e-06 0.000587698 DU -0.000249117 46.3685 DUDX -556.149 329.814 156945 LINE MINIMIZER REDUCING GRADIENT FROM 58891.1 TO 58.8911 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 267.1796 3049.6705 3543.1979 2150.3955 -34.7355 -1074.7699 0.0000 28642.4528 0.0000 36543.3910 0.0000 36543.3910 36543.3910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134097 DU 0 64.9468 DUDX -58891.1 -58891.1 155021 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 254.3984 3048.3725 3471.3911 2147.9002 -34.7377 -1073.5154 0.0000 28653.8250 0.0000 36467.6341 0.0000 36467.6341 36467.6341 0.0000 LINE MINIMIZER BRACKET: DX 0.00036791 0.000973057 DU -10.8101 75.7569 DUDX -58891.1 148.042 155021 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 254.3457 3048.5646 3470.7787 2147.9722 -34.7377 -1073.4426 0.0000 28654.2564 0.0000 36467.7373 0.0000 36467.7373 36467.7373 0.0000 LINE MINIMIZER BRACKET: DX 3.6791e-05 0.000973057 DU -0.103228 75.7569 DUDX -5758.02 148.042 155021 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 254.3917 3048.3909 3471.3229 2147.9069 -34.7377 -1073.5082 0.0000 28653.8681 0.0000 36467.6346 0.0000 36467.6346 36467.6346 0.0000 LINE MINIMIZER BRACKET: DX 3.6791e-06 0.000973057 DU -0.000527375 75.7569 DUDX -442.503 148.042 155021 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 254.3967 3048.3772 3471.3736 2147.9019 -34.7377 -1073.5136 0.0000 28653.8360 0.0000 36467.6340 0.0000 36467.6340 36467.6340 0.0000 LINE MINIMIZER BRACKET: DX 2.74449e-06 9.34606e-07 DU -0.000571643 4.42686e-05 DUDX -442.503 -1.97373 148.042 LINE MINIMIZER REDUCING GRADIENT FROM 61175.7 TO 61.1757 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 266.6032 3051.1872 3490.6835 2148.8734 -34.7773 -1077.4932 0.0000 28638.4479 0.0000 36483.5247 0.0000 36483.5247 36483.5247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124299 DU 0 15.8907 DUDX -61175.7 -61175.7 86367.4 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 254.5998 3046.7462 3466.2819 2147.0575 -34.7547 -1075.4409 0.0000 28647.4563 0.0000 36451.9460 0.0000 36451.9460 36451.9460 0.0000 LINE MINIMIZER BRACKET: DX 0.000514067 0.000728922 DU -15.688 31.5787 DUDX -61175.7 107.9 86367.4 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 254.2721 3046.7321 3465.9564 2147.0626 -34.7530 -1075.2659 0.0000 28648.0933 0.0000 36452.0977 0.0000 36452.0977 36452.0977 0.0000 LINE MINIMIZER BRACKET: DX 5.14067e-05 0.000728922 DU -0.151713 31.5787 DUDX -6009.74 107.9 86367.4 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 254.5639 3046.7430 3466.2410 2147.0572 -34.7545 -1075.4236 0.0000 28647.5200 0.0000 36451.9470 0.0000 36451.9470 36451.9470 0.0000 LINE MINIMIZER BRACKET: DX 5.14067e-06 0.000728922 DU -0.00102067 31.5787 DUDX -503.709 107.9 86367.4 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 254.5934 3046.7456 3466.2745 2147.0574 -34.7547 -1075.4379 0.0000 28647.4676 0.0000 36451.9460 0.0000 36451.9460 36451.9460 0.0000 LINE MINIMIZER BRACKET: DX 4.23566e-06 9.05011e-07 DU -0.00105867 3.79912e-05 DUDX -503.709 0.230191 107.9 LINE MINIMIZER REDUCING GRADIENT FROM 62742.3 TO 62.7423 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 261.0943 3049.0114 3510.8405 2143.4949 -34.7735 -1080.1017 0.0000 28632.3251 0.0000 36481.8910 0.0000 36481.8910 36481.8910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117753 DU 0 29.945 DUDX -62742.3 -62742.3 112948 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 254.1841 3045.0085 3465.3978 2144.2968 -34.7620 -1077.3597 0.0000 28642.0648 0.0000 36438.8305 0.0000 36438.8305 36438.8305 0.0000 LINE MINIMIZER BRACKET: DX 0.000418958 0.000758576 DU -13.1155 43.0605 DUDX -62742.3 160.831 112948 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 254.0895 3045.0560 3464.6491 2144.4983 -34.7613 -1077.1805 0.0000 28642.6044 0.0000 36438.9555 0.0000 36438.9555 36438.9555 0.0000 LINE MINIMIZER BRACKET: DX 4.18958e-05 0.000758576 DU -0.125049 43.0605 DUDX -6131.06 160.831 112948 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 254.1733 3045.0120 3465.3146 2144.3162 -34.7619 -1077.3419 0.0000 28642.1188 0.0000 36438.8311 0.0000 36438.8311 36438.8311 0.0000 LINE MINIMIZER BRACKET: DX 4.18958e-06 0.000758576 DU -0.000631323 43.0605 DUDX -468.208 160.831 112948 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 254.1813 3045.0094 3465.3762 2144.3018 -34.7620 -1077.3551 0.0000 28642.0787 0.0000 36438.8303 0.0000 36438.8303 36438.8303 0.0000 LINE MINIMIZER BRACKET: DX 3.10809e-06 1.08149e-06 DU -0.000748782 0.000117459 DUDX -468.208 -1.54561 160.831 LINE MINIMIZER REDUCING GRADIENT FROM 70020.8 TO 70.0208 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 261.6367 3049.7515 3493.5957 2143.3572 -34.7603 -1083.2154 0.0000 28627.2152 0.0000 36457.5807 0.0000 36457.5807 36457.5807 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103056 DU 0 18.7504 DUDX -70020.8 -70020.8 105734 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 253.6619 3044.2853 3462.4397 2142.7087 -34.7621 -1079.9434 0.0000 28636.1648 0.0000 36424.5550 0.0000 36424.5550 36424.5550 0.0000 LINE MINIMIZER BRACKET: DX 0.000409002 0.000621554 DU -14.2753 33.0257 DUDX -70020.8 193.994 105734 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 253.5073 3044.2036 3461.8905 2142.7958 -34.7621 -1079.6999 0.0000 28636.7554 0.0000 36424.6905 0.0000 36424.6905 36424.6905 0.0000 LINE MINIMIZER BRACKET: DX 4.09002e-05 0.000621554 DU -0.135507 33.0257 DUDX -6816.88 193.994 105734 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 253.6444 3044.2756 3462.3764 2142.7166 -34.7621 -1079.9192 0.0000 28636.2240 0.0000 36424.5558 0.0000 36424.5558 36424.5558 0.0000 LINE MINIMIZER BRACKET: DX 4.09002e-06 0.000621554 DU -0.000773539 33.0257 DUDX -506.805 193.994 105734 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 950 253.6574 3044.2828 3462.4235 2142.7107 -34.7621 -1079.9372 0.0000 28636.1799 0.0000 36424.5551 0.0000 36424.5551 36424.5551 0.0000 LINE MINIMIZER BRACKET: DX 1.03549e-06 0.000621554 DU -2.41458e-05 33.0257 DUDX 16.5763 193.994 105734 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 253.6619 3044.2853 3462.4397 2142.7087 -34.7621 -1079.9434 0.0000 28636.1648 0.0000 36424.5550 0.0000 36424.5550 36424.5550 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 67516.6 TO 67.5166 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 265.3022 3045.6174 3494.0513 2148.3380 -34.7455 -1086.2838 0.0000 28621.2632 0.0000 36453.5428 0.0000 36453.5428 36453.5428 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104324 DU 0 28.9878 DUDX -67516.6 -67516.6 121866 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 254.4205 3042.5116 3458.2480 2143.3302 -34.7568 -1082.4575 0.0000 28630.8722 0.0000 36412.1681 0.0000 36412.1681 36412.1681 0.0000 LINE MINIMIZER BRACKET: DX 0.000369536 0.0006737 DU -12.3869 41.3747 DUDX -67516.6 377.418 121866 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 254.1789 3042.5783 3457.8976 2143.2002 -34.7574 -1082.2193 0.0000 28631.4007 0.0000 36412.2790 0.0000 36412.2790 36412.2790 0.0000 LINE MINIMIZER BRACKET: DX 3.69536e-05 0.0006737 DU -0.11085 41.3747 DUDX -6381.72 377.418 121866 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 254.3947 3042.5172 3458.2053 2143.3165 -34.7569 -1082.4339 0.0000 28630.9250 0.0000 36412.1679 0.0000 36412.1679 36412.1679 0.0000 LINE MINIMIZER BRACKET: DX 3.32582e-05 3.69536e-06 DU -0.111035 0.000184585 DUDX -6381.72 -298.127 377.418 LINE MINIMIZER REDUCING GRADIENT FROM 54982.2 TO 54.9822 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 262.0484 3045.8123 3499.5810 2139.4464 -34.8101 -1086.1026 0.0000 28615.9573 0.0000 36441.9327 0.0000 36441.9327 36441.9327 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126157 DU 0 29.7647 DUDX -54982.2 -54982.2 101869 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 253.8245 3041.4409 3457.1419 2140.6580 -34.7761 -1083.9630 0.0000 28625.6745 0.0000 36400.0008 0.0000 36400.0008 36400.0008 0.0000 LINE MINIMIZER BRACKET: DX 0.000441384 0.000820188 DU -12.1672 41.9319 DUDX -54982.2 11.9364 101869 LINE MINIMIZER REDUCING GRADIENT FROM 69825.7 TO 69.8257 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 262.9364 3039.0382 3482.6634 2146.8100 -34.7781 -1089.6131 0.0000 28610.4473 0.0000 36417.5042 0.0000 36417.5042 36417.5042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000974951 DU 0 17.5034 DUDX -69825.7 -69825.7 103432 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 254.0872 3038.1712 3454.1184 2141.9193 -34.7776 -1086.4647 0.0000 28619.6040 0.0000 36386.6578 0.0000 36386.6578 36386.6578 0.0000 LINE MINIMIZER BRACKET: DX 0.000387774 0.000587177 DU -13.343 30.8464 DUDX -69825.7 729.347 103432 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 253.8620 3038.3609 3453.6160 2141.7224 -34.7775 -1086.2295 0.0000 28620.2102 0.0000 36386.7645 0.0000 36386.7645 36386.7645 0.0000 LINE MINIMIZER BRACKET: DX 3.87774e-05 0.000587177 DU -0.106722 30.8464 DUDX -6241.27 729.347 103432 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 254.0615 3038.1897 3454.0575 2141.8979 -34.7776 -1086.4402 0.0000 28619.6675 0.0000 36386.6563 0.0000 36386.6563 36386.6563 0.0000 LINE MINIMIZER BRACKET: DX 3.47156e-05 4.06177e-06 DU -0.10825 0.00152863 DUDX -6241.27 0.229814 729.347 LINE MINIMIZER REDUCING GRADIENT FROM 68842.4 TO 68.8424 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 261.4192 3041.0771 3483.2597 2144.7453 -34.7671 -1090.7076 0.0000 28604.1482 0.0000 36409.1747 0.0000 36409.1747 36409.1747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000979006 DU 0 22.5184 DUDX -68842.4 -68842.4 114706 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 254.0431 3037.2233 3450.2798 2141.6947 -34.7743 -1088.3004 0.0000 28613.8369 0.0000 36374.0031 0.0000 36374.0031 36374.0031 0.0000 LINE MINIMIZER BRACKET: DX 0.000366912 0.000612094 DU -12.6532 35.1716 DUDX -68842.4 -24.0609 114706 LINE MINIMIZER REDUCING GRADIENT FROM 58636.5 TO 58.6365 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 259.8193 3038.3255 3473.4843 2144.0574 -34.8019 -1093.2593 0.0000 28598.0759 0.0000 36385.7012 0.0000 36385.7012 36385.7012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114097 DU 0 11.6981 DUDX -58636.5 -58636.5 78880.8 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 252.7516 3035.5373 3448.2634 2141.5978 -34.7869 -1090.6843 0.0000 28607.1143 0.0000 36359.7931 0.0000 36359.7931 36359.7931 0.0000 LINE MINIMIZER BRACKET: DX 0.000485581 0.000655392 DU -14.2099 25.9081 DUDX -58636.5 79.9325 78880.8 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 252.6310 3035.5625 3447.6679 2141.5342 -34.7857 -1090.4639 0.0000 28607.7856 0.0000 36359.9316 0.0000 36359.9316 36359.9316 0.0000 LINE MINIMIZER BRACKET: DX 4.85581e-05 0.000655392 DU -0.138413 25.9081 DUDX -5781.81 79.9325 78880.8 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 252.7370 3035.5384 3448.1959 2141.5907 -34.7868 -1090.6624 0.0000 28607.1814 0.0000 36359.7941 0.0000 36359.7941 36359.7941 0.0000 LINE MINIMIZER BRACKET: DX 4.85581e-06 0.000655392 DU -0.00097163 25.9081 DUDX -506.108 79.9325 78880.8 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 252.7495 3035.5374 3448.2537 2141.5967 -34.7869 -1090.6812 0.0000 28607.1239 0.0000 36359.7931 0.0000 36359.7931 36359.7931 0.0000 LINE MINIMIZER BRACKET: DX 4.16278e-06 6.9303e-07 DU -0.000989654 1.80241e-05 DUDX -506.108 -3.70665 79.9325 LINE MINIMIZER REDUCING GRADIENT FROM 64256.7 TO 64.2567 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 261.2266 3035.9129 3477.3454 2146.9444 -34.8139 -1096.8317 0.0000 28591.0237 0.0000 36380.8074 0.0000 36380.8074 36380.8074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103782 DU 0 21.0143 DUDX -64256.7 -64256.7 104519 PRESSURE: 970 0 0 0 0 0 0 0 0 0 GPRESSURE: 970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 970 252.8315 3033.7137 3445.2218 2142.4498 -34.7979 -1093.2903 0.0000 28600.9878 0.0000 36347.1165 0.0000 36347.1165 36347.1165 0.0000 LINE MINIMIZER BRACKET: DX 0.000394574 0.000643248 DU -12.6767 33.691 DUDX -64256.7 46.2073 104519 LINE MINIMIZER REDUCING GRADIENT FROM 60717.5 TO 60.7175 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 260.8009 3029.1230 3469.2414 2151.5326 -34.8064 -1100.1658 0.0000 28584.6400 0.0000 36360.3659 0.0000 36360.3659 36360.3659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109799 DU 0 13.2495 DUDX -60717.5 -60717.5 84403.8 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 252.9802 3029.6956 3442.5709 2145.0953 -34.8023 -1096.4351 0.0000 28594.1535 0.0000 36333.2580 0.0000 36333.2580 36333.2580 0.0000 LINE MINIMIZER BRACKET: DX 0.000457975 0.000640011 DU -13.8584 27.1079 DUDX -60717.5 138.097 84403.8 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 252.7617 3029.9621 3442.0139 2144.7572 -34.8019 -1096.1383 0.0000 28594.8359 0.0000 36333.3906 0.0000 36333.3906 36333.3906 0.0000 LINE MINIMIZER BRACKET: DX 4.57975e-05 0.000640011 DU -0.132555 27.1079 DUDX -5929.49 138.097 84403.8 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 252.9563 3029.7209 3442.5070 2145.0607 -34.8022 -1096.4056 0.0000 28594.2217 0.0000 36333.2587 0.0000 36333.2587 36333.2587 0.0000 LINE MINIMIZER BRACKET: DX 4.57975e-06 0.000640011 DU -0.000680008 27.1079 DUDX -468.45 138.097 84403.8 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 252.9744 3029.7016 3442.5554 2145.0869 -34.8022 -1096.4280 0.0000 28594.1700 0.0000 36333.2580 0.0000 36333.2580 36333.2580 0.0000 LINE MINIMIZER BRACKET: DX 3.4763e-06 1.10345e-06 DU -0.000752941 7.29333e-05 DUDX -468.45 -8.04055 138.097 LINE MINIMIZER REDUCING GRADIENT FROM 71016.3 TO 71.0163 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 262.1199 3025.5200 3464.1915 2150.5908 -34.8218 -1102.5193 0.0000 28577.5276 0.0000 36342.6087 0.0000 36342.6087 36342.6087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000943057 DU 0 9.35074 DUDX -71016.3 -71016.3 91328.9 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 253.9128 3025.7440 3439.6984 2146.4736 -34.8117 -1099.3750 0.0000 28586.8510 0.0000 36318.4931 0.0000 36318.4931 36318.4931 0.0000 LINE MINIMIZER BRACKET: DX 0.000413759 0.000529298 DU -14.7649 24.1156 DUDX -71016.3 -160.3 91328.9 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 254.3786 3025.4774 3440.7209 2146.7668 -34.8128 -1099.7214 0.0000 28585.9167 0.0000 36318.7262 0.0000 36318.7262 36318.7262 0.0000 LINE MINIMIZER BRACKET: DX 0.000413759 5.29298e-05 DU -14.7649 0.233151 DUDX -71016.3 -160.3 8970.79 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 253.9559 3025.7149 3439.7864 2146.5017 -34.8118 -1099.4100 0.0000 28586.7575 0.0000 36318.4946 0.0000 36318.4946 36318.4946 0.0000 LINE MINIMIZER BRACKET: DX 0.000413759 5.29298e-06 DU -14.7649 0.00154483 DUDX -71016.3 -160.3 752.429 PRESSURE: 980 0 0 0 0 0 0 0 0 0 GPRESSURE: 980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 980 253.9204 3025.7388 3439.7138 2146.4786 -34.8117 -1099.3812 0.0000 28586.8344 0.0000 36318.4929 0.0000 36318.4929 36318.4929 0.0000 LINE MINIMIZER BRACKET: DX 9.38225e-07 4.35476e-06 DU -0.000134653 0.00167949 DUDX -160.3 1.48272 752.429 LINE MINIMIZER REDUCING GRADIENT FROM 63882.2 TO 63.8822 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 263.1468 3019.2888 3464.3592 2154.2064 -34.8625 -1105.0267 0.0000 28569.8454 0.0000 36330.9574 0.0000 36330.9574 36330.9574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105665 DU 0 12.4645 DUDX -63882.2 -63882.2 86563.2 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 254.6480 3020.9693 3437.3788 2148.5889 -34.8338 -1102.0579 0.0000 28579.6462 0.0000 36304.3394 0.0000 36304.3394 36304.3394 0.0000 LINE MINIMIZER BRACKET: DX 0.000445974 0.000610677 DU -14.1535 26.618 DUDX -63882.2 278.195 86563.2 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 254.3673 3021.3119 3436.7655 2148.3016 -34.8317 -1101.8093 0.0000 28580.3639 0.0000 36304.4693 0.0000 36304.4693 36304.4693 0.0000 LINE MINIMIZER BRACKET: DX 4.45974e-05 0.000610677 DU -0.129842 26.618 DUDX -6099.27 278.195 86563.2 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 254.6178 3021.0023 3437.3090 2148.5594 -34.8336 -1102.0332 0.0000 28579.7180 0.0000 36304.3397 0.0000 36304.3397 36304.3397 0.0000 LINE MINIMIZER BRACKET: DX 4.45974e-06 0.000610677 DU -0.000234538 26.618 DUDX -359.114 278.195 86563.2 LINE MINIMIZER REDUCING GRADIENT FROM 65735.9 TO 65.7359 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 265.0923 3014.0952 3466.5123 2158.4096 -34.8560 -1107.4150 0.0000 28562.1376 0.0000 36323.9760 0.0000 36323.9760 36323.9760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104432 DU 0 19.6363 DUDX -65735.9 -65735.9 103018 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 255.2150 3016.1492 3434.8272 2151.2229 -34.8431 -1104.4301 0.0000 28572.8638 0.0000 36291.0049 0.0000 36291.0049 36291.0049 0.0000 LINE MINIMIZER BRACKET: DX 0.000406023 0.000638299 DU -13.3347 32.9711 DUDX -65735.9 75.585 103018 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 254.9564 3016.5105 3434.2806 2150.8897 -34.8422 -1104.2076 0.0000 28573.5482 0.0000 36291.1355 0.0000 36291.1355 36291.1355 0.0000 LINE MINIMIZER BRACKET: DX 4.06023e-05 0.000638299 DU -0.130595 32.9711 DUDX -6508.5 75.585 103018 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 255.1872 3016.1840 3434.7646 2151.1889 -34.8430 -1104.4080 0.0000 28572.9322 0.0000 36291.0060 0.0000 36291.0060 36291.0060 0.0000 LINE MINIMIZER BRACKET: DX 4.06023e-06 0.000638299 DU -0.00103347 32.9711 DUDX -582.736 75.585 103018 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 255.2118 3016.1531 3434.8200 2151.2190 -34.8431 -1104.4276 0.0000 28572.8716 0.0000 36291.0049 0.0000 36291.0049 36291.0049 0.0000 LINE MINIMIZER BRACKET: DX 3.59541e-06 4.64821e-07 DU -0.00110248 6.90087e-05 DUDX -582.736 0.220376 75.585 LINE MINIMIZER REDUCING GRADIENT FROM 66066.8 TO 66.0668 PRESSURE: 990 0 0 0 0 0 0 0 0 0 GPRESSURE: 990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 990 261.9529 3014.6499 3465.6021 2159.6689 -34.8762 -1109.8136 0.0000 28554.9832 0.0000 36312.1671 0.0000 36312.1671 36312.1671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102851 DU 0 21.1622 DUDX -66066.8 -66066.8 106864 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 254.7231 3013.4204 3432.3844 2153.1521 -34.8564 -1106.7967 0.0000 28566.0325 0.0000 36278.0594 0.0000 36278.0594 36278.0594 0.0000 LINE MINIMIZER BRACKET: DX 0.000392131 0.000636379 DU -12.9455 34.1077 DUDX -66066.8 79.9262 106864 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 254.6033 3013.5740 3431.8382 2152.8874 -34.8551 -1106.5770 0.0000 28566.7154 0.0000 36278.1861 0.0000 36278.1861 36278.1861 0.0000 LINE MINIMIZER BRACKET: DX 3.92131e-05 0.000636379 DU -0.126721 34.1077 DUDX -6542.02 79.9262 106864 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 254.7095 3013.4346 3432.3219 2153.1249 -34.8563 -1106.7749 0.0000 28566.1008 0.0000 36278.0604 0.0000 36278.0604 36278.0604 0.0000 LINE MINIMIZER BRACKET: DX 3.92131e-06 0.000636379 DU -0.000995436 34.1077 DUDX -582.167 79.9262 106864 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 254.7215 3013.4221 3432.3768 2153.1488 -34.8564 -1106.7941 0.0000 28566.0407 0.0000 36278.0594 0.0000 36278.0594 36278.0594 0.0000 LINE MINIMIZER BRACKET: DX 4.69495e-07 0.000636379 DU -1.66777e-05 34.1077 DUDX 0.655817 79.9262 106864 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 254.7231 3013.4204 3432.3844 2153.1521 -34.8564 -1106.7967 0.0000 28566.0325 0.0000 36278.0594 0.0000 36278.0594 36278.0594 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 59953.4 TO 59.9534 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 262.3009 3011.4342 3467.9031 2162.5240 -34.8577 -1111.8962 0.0000 28547.8471 0.0000 36305.2555 0.0000 36305.2555 36305.2555 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112013 DU 0 27.1961 DUDX -59953.4 -59953.4 107503 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 253.7272 3010.6357 3430.7193 2155.3262 -34.8576 -1108.9023 0.0000 28559.5426 0.0000 36266.1911 0.0000 36266.1911 36266.1911 0.0000 LINE MINIMIZER BRACKET: DX 0.000398631 0.0007215 DU -11.8683 39.0644 DUDX -59953.4 316.419 107503 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 253.6438 3010.8111 3430.1647 2155.0511 -34.8575 -1108.7060 0.0000 28560.1907 0.0000 36266.2980 0.0000 36266.2980 36266.2980 0.0000 LINE MINIMIZER BRACKET: DX 3.98631e-05 0.0007215 DU -0.106915 39.0644 DUDX -5683.08 316.419 107503 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 253.7170 3010.6522 3430.6567 2155.2981 -34.8576 -1108.8828 0.0000 28559.6074 0.0000 36266.1910 0.0000 36266.1910 36266.1910 0.0000 LINE MINIMIZER BRACKET: DX 3.58768e-05 3.98631e-06 DU -0.106981 6.57667e-05 DUDX -5683.08 -283.209 316.419 LINE MINIMIZER REDUCING GRADIENT FROM 60472 TO 60.472 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 19.929, 0.0198941/step Wall: 20.0536, 0.0200178/step, 0.00556051 hours remaining, 90.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 264.2097 3007.3373 3470.4690 2167.5462 -34.8636 -1114.5427 0.0000 28541.1577 0.0000 36301.3136 0.0000 36301.3136 36301.3136 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.00110763 DU 0 35.1226 DUDX -60472 -60472 123842 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.001 seconds, 90.996 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.000 seconds, 90.996 MB of memory in use PRESSURE: 1001 0 0 0 0 0 0 0 0 0 GPRESSURE: 1001 0 0 0 0 0 0 0 0 0 ENERGY: 1001 253.6363 3007.5458 3428.2514 2158.0497 -34.8602 -1111.0105 0.0000 28553.5381 0.0000 36255.1506 0.0000 36255.1506 36255.1506 0.0000 LINE MINIMIZER BRACKET: DX 0.000363306 0.00074432 DU -11.0404 46.163 DUDX -60472 -116.383 123842 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 254.0427 3007.1527 3429.6224 2158.7660 -34.8606 -1111.4142 0.0000 28552.2967 0.0000 36255.6057 0.0000 36255.6057 36255.6057 0.0000 LINE MINIMIZER BRACKET: DX 0.000363306 7.4432e-05 DU -11.0404 0.455059 DUDX -60472 -116.383 12345.6 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 253.6705 3007.5028 3428.3598 2158.1190 -34.8602 -1111.0514 0.0000 28553.4140 0.0000 36255.1544 0.0000 36255.1544 36255.1544 0.0000 LINE MINIMIZER BRACKET: DX 0.000363306 7.4432e-06 DU -11.0404 0.00379755 DUDX -60472 -116.383 1129.86 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 253.6397 3007.5415 3428.2619 2158.0566 -34.8602 -1111.0146 0.0000 28553.5257 0.0000 36255.1505 0.0000 36255.1505 36255.1505 0.0000 LINE MINIMIZER BRACKET: DX 7.4432e-07 6.69888e-06 DU -7.40902e-05 0.00387164 DUDX -116.383 8.24146 1129.86 LINE MINIMIZER REDUCING GRADIENT FROM 57771.5 TO 57.7715 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 260.2372 2999.3991 3457.1406 2170.8544 -34.8742 -1116.6615 0.0000 28535.2655 0.0000 36271.3611 0.0000 36271.3611 36271.3611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112984 DU 0 16.2106 DUDX -57771.5 -57771.5 85608.3 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 253.1811 3002.0932 3427.0206 2162.0946 -34.8665 -1113.5519 0.0000 28546.1942 0.0000 36242.1653 0.0000 36242.1653 36242.1653 0.0000 LINE MINIMIZER BRACKET: DX 0.000452533 0.000677307 DU -12.9852 29.1958 DUDX -57771.5 270.331 85608.3 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 253.0404 3002.5068 3426.3654 2161.6252 -34.8659 -1113.3145 0.0000 28546.9263 0.0000 36242.2836 0.0000 36242.2836 36242.2836 0.0000 LINE MINIMIZER BRACKET: DX 4.52533e-05 0.000677307 DU -0.118323 29.1958 DUDX -5501.11 270.331 85608.3 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 253.1652 3002.1333 3426.9473 2162.0470 -34.8664 -1113.5283 0.0000 28546.2674 0.0000 36242.1654 0.0000 36242.1654 36242.1654 0.0000 LINE MINIMIZER BRACKET: DX 4.52533e-06 0.000677307 DU -6.69026e-05 29.1958 DUDX -306.443 270.331 85608.3 LINE MINIMIZER REDUCING GRADIENT FROM 68249.6 TO 68.2496 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 256.4608 3002.0299 3449.4834 2164.0616 -34.9015 -1115.4392 0.0000 28528.3626 0.0000 36250.0577 0.0000 36250.0577 36250.0577 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000932056 DU 0 7.89228 DUDX -68249.6 -68249.6 85417.2 PRESSURE: 1010 0 0 0 0 0 0 0 0 0 GPRESSURE: 1010 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1010 251.8435 2999.9972 3425.4038 2161.9935 -34.8827 -1114.6694 0.0000 28538.2850 0.0000 36227.9709 0.0000 36227.9709 36227.9709 0.0000 LINE MINIMIZER BRACKET: DX 0.00041459 0.000517465 DU -14.1945 22.0868 DUDX -68249.6 -90.2156 85417.2 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 251.9924 2999.9655 3426.5093 2162.0938 -34.8846 -1114.7795 0.0000 28537.2907 0.0000 36228.1876 0.0000 36228.1876 36228.1876 0.0000 LINE MINIMIZER BRACKET: DX 0.00041459 5.17465e-05 DU -14.1945 0.216695 DUDX -68249.6 -90.2156 8464.56 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 251.8552 2999.9917 3425.5013 2162.0025 -34.8829 -1114.6808 0.0000 28538.1856 0.0000 36227.9727 0.0000 36227.9727 36227.9727 0.0000 LINE MINIMIZER BRACKET: DX 0.00041459 5.17465e-06 DU -14.1945 0.0017831 DUDX -68249.6 -90.2156 764.965 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 251.8447 2999.9966 3425.4138 2161.9945 -34.8827 -1114.6706 0.0000 28538.2747 0.0000 36227.9709 0.0000 36227.9709 36227.9709 0.0000 LINE MINIMIZER BRACKET: DX 5.3684e-07 4.63781e-06 DU -1.62489e-05 0.00179935 DUDX -90.2156 -1.49907 764.965 LINE MINIMIZER REDUCING GRADIENT FROM 69005.7 TO 69.0057 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 257.3113 2994.1537 3443.2483 2176.7722 -34.9036 -1118.1546 0.0000 28520.3878 0.0000 36238.8150 0.0000 36238.8150 36238.8150 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000891051 DU 0 10.8442 DUDX -69005.7 -69005.7 92850.3 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 251.4104 2995.6238 3421.3585 2167.2295 -34.8922 -1116.4416 0.0000 28530.6551 0.0000 36214.9436 0.0000 36214.9436 36214.9436 0.0000 LINE MINIMIZER BRACKET: DX 0.000378731 0.00051232 DU -13.0272 23.8714 DUDX -69005.7 148.681 92850.3 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 251.2703 2995.9356 3420.9851 2166.6363 -34.8912 -1116.2835 0.0000 28531.4160 0.0000 36215.0686 0.0000 36215.0686 36215.0686 0.0000 LINE MINIMIZER BRACKET: DX 3.78731e-05 0.00051232 DU -0.124951 23.8714 DUDX -6747.41 148.681 92850.3 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 251.3946 2995.6538 3421.3134 2167.1695 -34.8921 -1116.4260 0.0000 28530.7313 0.0000 36214.9445 0.0000 36214.9445 36214.9445 0.0000 LINE MINIMIZER BRACKET: DX 3.78731e-06 0.00051232 DU -0.000827052 23.8714 DUDX -540.692 148.681 92850.3 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 251.4072 2995.6299 3421.3492 2167.2173 -34.8921 -1116.4384 0.0000 28530.6706 0.0000 36214.9437 0.0000 36214.9437 36214.9437 0.0000 LINE MINIMIZER BRACKET: DX 7.67051e-07 0.00051232 DU -2.72564e-05 23.8714 DUDX 9.06557 148.681 92850.3 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 251.4104 2995.6238 3421.3585 2167.2295 -34.8922 -1116.4416 0.0000 28530.6551 0.0000 36214.9436 0.0000 36214.9436 36214.9436 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 56066.9 TO 56.0669 PRESSURE: 1020 0 0 0 0 0 0 0 0 0 GPRESSURE: 1020 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1020 256.4301 2998.0410 3443.0711 2166.5559 -34.9176 -1117.7417 0.0000 28513.0292 0.0000 36224.4680 0.0000 36224.4680 36224.4680 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105981 DU 0 9.52441 DUDX -56066.9 -56066.9 74272 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 250.6776 2994.9453 3419.6975 2165.9102 -34.9037 -1117.2644 0.0000 28523.0432 0.0000 36202.1057 0.0000 36202.1057 36202.1057 0.0000 LINE MINIMIZER BRACKET: DX 0.000456703 0.000603111 DU -12.838 22.3624 DUDX -56066.9 -73.6108 74272 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 250.9081 2995.0503 3420.7236 2165.8521 -34.9051 -1117.3438 0.0000 28522.0397 0.0000 36202.3249 0.0000 36202.3249 36202.3249 0.0000 LINE MINIMIZER BRACKET: DX 0.000456703 6.03111e-05 DU -12.838 0.219273 DUDX -56066.9 -73.6108 7347.8 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 250.6972 2994.9538 3419.7870 2165.9031 -34.9038 -1117.2727 0.0000 28522.9428 0.0000 36202.1074 0.0000 36202.1074 36202.1074 0.0000 LINE MINIMIZER BRACKET: DX 0.000456703 6.03111e-06 DU -12.838 0.00175943 DUDX -56066.9 -73.6108 668.355 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 250.6795 2994.9461 3419.7064 2165.9095 -34.9037 -1117.2653 0.0000 28523.0329 0.0000 36202.1055 0.0000 36202.1055 36202.1055 0.0000 LINE MINIMIZER BRACKET: DX 6.07597e-07 5.42351e-06 DU -0.000172466 0.00193189 DUDX -73.6108 1.13599 668.355 LINE MINIMIZER REDUCING GRADIENT FROM 61766.3 TO 61.7663 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 256.7055 2991.4423 3440.9271 2170.8425 -34.9241 -1121.2526 0.0000 28505.4600 0.0000 36209.2006 0.0000 36209.2006 36209.2006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000939302 DU 0 7.09516 DUDX -61766.3 -61766.3 76268.3 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 250.8886 2991.6127 3418.5106 2167.2347 -34.9134 -1119.2821 0.0000 28515.1871 0.0000 36189.2382 0.0000 36189.2382 36189.2382 0.0000 LINE MINIMIZER BRACKET: DX 0.000418474 0.000520828 DU -12.8673 19.9624 DUDX -61766.3 177.861 76268.3 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 250.6889 2991.8181 3417.8532 2167.0390 -34.9125 -1119.0976 0.0000 28515.9706 0.0000 36189.3598 0.0000 36189.3598 36189.3598 0.0000 LINE MINIMIZER BRACKET: DX 4.18474e-05 0.000520828 DU -0.121623 19.9624 DUDX -5988.55 177.861 76268.3 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 250.8668 2991.6320 3418.4371 2167.2145 -34.9133 -1119.2638 0.0000 28515.2655 0.0000 36189.2388 0.0000 36189.2388 36189.2388 0.0000 LINE MINIMIZER BRACKET: DX 4.18474e-06 0.000520828 DU -0.000588865 19.9624 DUDX -438.455 177.861 76268.3 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 250.8825 2991.6181 3418.4899 2167.2291 -34.9134 -1119.2770 0.0000 28515.2091 0.0000 36189.2382 0.0000 36189.2382 36189.2382 0.0000 LINE MINIMIZER BRACKET: DX 3.01658e-06 1.16816e-06 DU -0.000650894 6.20296e-05 DUDX -438.455 5.8248 177.861 LINE MINIMIZER REDUCING GRADIENT FROM 63779.2 TO 63.7792 PRESSURE: 1030 0 0 0 0 0 0 0 0 0 GPRESSURE: 1030 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1030 255.7189 2988.4261 3430.7666 2173.1437 -34.9313 -1121.4150 0.0000 28497.7385 0.0000 36189.4475 0.0000 36189.4475 36189.4475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000889157 DU 0 0.209373 DUDX -63779.2 -63779.2 64259.4 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 250.9547 2988.2129 3415.6174 2169.3259 -34.9229 -1120.5718 0.0000 28506.4891 0.0000 36175.1054 0.0000 36175.1054 36175.1054 0.0000 LINE MINIMIZER BRACKET: DX 0.000442943 0.000446214 DU -14.1327 14.3421 DUDX -63779.2 -1.58456 64259.4 LINE MINIMIZER REDUCING GRADIENT FROM 57785.8 TO 57.7858 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 254.0528 2990.5208 3435.0478 2174.2656 -34.9641 -1122.2942 0.0000 28489.2214 0.0000 36185.8502 0.0000 36185.8502 36185.8502 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000959867 DU 0 10.7448 DUDX -57785.8 -57785.8 80235.4 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 249.7589 2987.5796 3412.8855 2170.4662 -34.9408 -1121.5137 0.0000 28499.2398 0.0000 36163.4756 0.0000 36163.4756 36163.4756 0.0000 LINE MINIMIZER BRACKET: DX 0.00040205 0.000557817 DU -11.6298 22.3746 DUDX -57785.8 -28.5111 80235.4 LINE MINIMIZER REDUCING GRADIENT FROM 58246.9 TO 58.2469 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 256.1242 2988.9056 3436.3075 2172.6122 -34.9765 -1123.8790 0.0000 28482.1503 0.0000 36177.2444 0.0000 36177.2444 36177.2444 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000933633 DU 0 13.7688 DUDX -58246.9 -58246.9 86857 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 249.5058 2986.5889 3411.3667 2170.4631 -34.9557 -1122.6756 0.0000 28492.4049 0.0000 36152.6980 0.0000 36152.6980 36152.6980 0.0000 LINE MINIMIZER BRACKET: DX 0.000372503 0.000561131 DU -10.7776 24.5464 DUDX -58246.9 273.669 86857 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 249.3645 2986.5973 3410.8615 2170.4119 -34.9543 -1122.5723 0.0000 28493.0875 0.0000 36152.7963 0.0000 36152.7963 36152.7963 0.0000 LINE MINIMIZER BRACKET: DX 3.72503e-05 0.000561131 DU -0.0982986 24.5464 DUDX -5547.03 273.669 86857 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 249.4900 2986.5888 3411.3096 2170.4574 -34.9556 -1122.6654 0.0000 28492.4733 0.0000 36152.6982 0.0000 36152.6982 36152.6982 0.0000 LINE MINIMIZER BRACKET: DX 3.72503e-06 0.000561131 DU -0.000176459 24.5464 DUDX -308.038 273.669 86857 LINE MINIMIZER REDUCING GRADIENT FROM 54105.6 TO 54.1056 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 256.7272 2985.1742 3434.6136 2168.7618 -34.9973 -1124.3979 0.0000 28475.4310 0.0000 36161.3125 0.0000 36161.3125 36161.3125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000989629 DU 0 8.61433 DUDX -54105.6 -54105.6 71510.7 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 250.2400 2984.5929 3410.9042 2168.8788 -34.9742 -1123.6273 0.0000 28485.1168 0.0000 36141.1311 0.0000 36141.1311 36141.1311 0.0000 LINE MINIMIZER BRACKET: DX 0.00042624 0.000563389 DU -11.567 20.1814 DUDX -54105.6 -16.8511 71510.7 LINE MINIMIZER REDUCING GRADIENT FROM 67155.3 TO 67.1553 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 256.2214 2977.3537 3422.2321 2174.0224 -35.0019 -1126.2131 0.0000 28468.1483 0.0000 36136.7629 0.0000 36136.7629 36136.7629 0.0000 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 276.2248 2980.4419 3495.4142 2184.3692 -35.0242 -1127.1021 0.0000 28451.3109 0.0000 36225.6348 0.0000 36225.6348 36225.6348 0.0000 LINE MINIMIZER BRACKET: DX 0.000780714 0.000780714 DU -4.36826 88.872 DUDX -67155.3 55104.3 171606 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 251.7920 2979.3710 3409.1126 2171.0388 -34.9900 -1125.2421 0.0000 28475.8345 0.0000 36126.9168 0.0000 36126.9168 36126.9168 0.0000 LINE MINIMIZER BRACKET: DX 0.000426339 0.000354374 DU -14.2144 9.84609 DUDX -67155.3 262.422 55104.3 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 251.4516 2979.7561 3408.4175 2170.7524 -34.9885 -1125.1023 0.0000 28476.7610 0.0000 36127.0479 0.0000 36127.0479 36127.0479 0.0000 LINE MINIMIZER BRACKET: DX 4.26339e-05 0.000354374 DU -0.131077 9.84609 DUDX -6415.44 262.422 55104.3 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 251.7561 2979.4081 3409.0345 2171.0094 -34.9899 -1125.2284 0.0000 28475.9271 0.0000 36126.9170 0.0000 36126.9170 36126.9170 0.0000 LINE MINIMIZER BRACKET: DX 4.26339e-06 0.000354374 DU -0.000185912 9.84609 DUDX -404.626 262.422 55104.3 LINE MINIMIZER REDUCING GRADIENT FROM 82840.5 TO 82.8405 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 253.8369 2978.5128 3411.8714 2169.0820 -35.0338 -1126.6352 0.0000 28459.2577 0.0000 36110.8918 0.0000 36110.8918 36110.8918 0.0000 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 266.5163 2986.4963 3460.8362 2171.2944 -35.0726 -1126.4407 0.0000 28442.7150 0.0000 36166.3448 0.0000 36166.3448 36166.3448 0.0000 LINE MINIMIZER BRACKET: DX 0.000621886 0.000621886 DU -16.0252 55.4531 DUDX -82840.5 31584.9 146793 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 252.2227 2977.8783 3406.4848 2169.1984 -35.0222 -1126.4022 0.0000 28463.8351 0.0000 36108.1948 0.0000 36108.1948 36108.1948 0.0000 LINE MINIMIZER BRACKET: DX 0.000450648 0.000171238 DU -18.7222 2.69699 DUDX -82840.5 -75.7987 31584.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 88698.8 TO 88.6988 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 280.8016 2986.1674 3943.5376 2219.5799 -34.9871 -1129.4802 0.0000 28463.0551 0.0000 36728.6742 0.0000 36728.6742 36728.6742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167818 DU 0 620.479 DUDX -88698.8 -88698.8 804930 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 249.9948 2975.8022 3403.9549 2169.8105 -35.0186 -1126.9856 0.0000 28463.7538 0.0000 36101.3120 0.0000 36101.3120 36101.3120 0.0000 LINE MINIMIZER BRACKET: DX 0.000167818 0.00151036 DU -6.88279 627.362 DUDX -88698.8 6550.19 804930 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1050 250.1671 2975.9812 3403.6161 2169.7043 -35.0190 -1126.9300 0.0000 28463.7619 0.0000 36101.2816 0.0000 36101.2816 36101.2816 0.0000 LINE MINIMIZER BRACKET: DX 0.000151036 1.67818e-05 DU -6.91311 0.0303223 DUDX -88698.8 -2938.35 6550.19 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 250.1125 2975.9251 3403.7070 2169.7361 -35.0189 -1126.9473 0.0000 28463.7594 0.0000 36101.2741 0.0000 36101.2741 36101.2741 0.0000 LINE MINIMIZER BRACKET: DX 5.19585e-06 1.15859e-05 DU -0.00759119 0.0379135 DUDX -2938.35 0.415908 6550.19 LINE MINIMIZER REDUCING GRADIENT FROM 20137.7 TO 20.1377 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 413.7638 3036.0369 3728.6008 2193.0021 -35.0519 -1125.4289 0.0000 28462.3008 0.0000 36673.2237 0.0000 36673.2237 36673.2237 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00487921 DU 0 571.95 DUDX -20137.7 -20137.7 253217 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 247.4601 2974.7294 3405.3558 2169.2218 -35.0224 -1127.1970 0.0000 28463.6090 0.0000 36098.1567 0.0000 36098.1567 36098.1567 0.0000 LINE MINIMIZER BRACKET: DX 0.000487921 0.00439129 DU -3.11731 575.067 DUDX -20137.7 7388.43 253217 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 247.7542 2974.8941 3404.2393 2169.2975 -35.0215 -1127.1388 0.0000 28463.6492 0.0000 36097.6741 0.0000 36097.6741 36097.6741 0.0000 LINE MINIMIZER BRACKET: DX 0.000357092 0.000130829 DU -3.59997 0.482655 DUDX -20137.7 -8.87353 7388.43 LINE MINIMIZER REDUCING GRADIENT FROM 18504.6 TO 18.5046 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 346.4772 3011.2920 3546.7471 2199.1654 -35.0644 -1128.4660 0.0000 28461.7358 0.0000 36401.8871 0.0000 36401.8871 36401.8871 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00407749 DU 0 304.213 DUDX -18504.6 -18504.6 166191 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 246.9516 2972.8448 3402.6180 2170.7546 -35.0257 -1127.6215 0.0000 28463.4546 0.0000 36093.9764 0.0000 36093.9764 36093.9764 0.0000 LINE MINIMIZER BRACKET: DX 0.000407749 0.00366974 DU -3.69765 307.911 DUDX -18504.6 356.791 166191 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 246.9250 2972.9930 3402.6168 2170.5934 -35.0253 -1127.5767 0.0000 28463.4740 0.0000 36094.0002 0.0000 36094.0002 36094.0002 0.0000 LINE MINIMIZER BRACKET: DX 4.07749e-05 0.00366974 DU -0.0238026 307.911 DUDX -1526.33 356.791 166191 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 246.9448 2972.8719 3402.6150 2170.7237 -35.0256 -1127.6131 0.0000 28463.4584 0.0000 36093.9751 0.0000 36093.9751 36093.9751 0.0000 LINE MINIMIZER BRACKET: DX 3.3041e-05 7.73387e-06 DU -0.0251238 0.00132127 DUDX -1526.33 -0.330908 356.791 LINE MINIMIZER REDUCING GRADIENT FROM 16247 TO 16.247 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 296.1139 2995.1243 3544.1762 2188.6287 -35.1106 -1128.8346 0.0000 28461.0142 0.0000 36321.1123 0.0000 36321.1123 36321.1123 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00401572 DU 0 227.137 DUDX -16247 -16247 128704 PRESSURE: 1060 0 0 0 0 0 0 0 0 0 GPRESSURE: 1060 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1060 246.2896 2970.5373 3402.2479 2171.2564 -35.0352 -1128.1371 0.0000 28463.1816 0.0000 36090.3406 0.0000 36090.3406 36090.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.000448045 0.00356768 DU -3.63456 230.772 DUDX -16247 36.1341 128704 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 246.2859 2970.7162 3402.1009 2171.1866 -35.0343 -1128.0891 0.0000 28463.2092 0.0000 36090.3755 0.0000 36090.3755 36090.3755 0.0000 LINE MINIMIZER BRACKET: DX 4.48045e-05 0.00356768 DU -0.0349481 230.772 DUDX -1595.4 36.1341 128704 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 246.2886 2970.5547 3402.2313 2171.2493 -35.0351 -1128.1323 0.0000 28463.1844 0.0000 36090.3408 0.0000 36090.3408 36090.3408 0.0000 LINE MINIMIZER BRACKET: DX 4.48045e-06 0.00356768 DU -0.00021537 230.772 DUDX -127.047 36.1341 128704 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 246.2894 2970.5411 3402.2443 2171.2549 -35.0352 -1128.1361 0.0000 28463.1822 0.0000 36090.3406 0.0000 36090.3406 36090.3406 0.0000 LINE MINIMIZER BRACKET: DX 9.61351e-07 0.00356768 DU -2.08615e-06 230.772 DUDX 1.12046 36.1341 128704 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 246.2896 2970.5373 3402.2479 2171.2564 -35.0352 -1128.1371 0.0000 28463.1816 0.0000 36090.3406 0.0000 36090.3406 36090.3406 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 23355 TO 23.355 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 286.1724 2979.8952 3472.9886 2179.6136 -35.0898 -1130.9187 0.0000 28460.7569 0.0000 36213.4183 0.0000 36213.4183 36213.4183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230346 DU 0 123.078 DUDX -23355 -23355 129507 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 246.4556 2967.5569 3402.1015 2171.3543 -35.0437 -1128.9548 0.0000 28462.8089 0.0000 36086.2788 0.0000 36086.2788 36086.2788 0.0000 LINE MINIMIZER BRACKET: DX 0.000350305 0.00195316 DU -4.06171 127.139 DUDX -23355 154.027 129507 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 246.3442 2967.7837 3401.9372 2171.3256 -35.0428 -1128.8794 0.0000 28462.8462 0.0000 36086.3146 0.0000 36086.3146 36086.3146 0.0000 LINE MINIMIZER BRACKET: DX 3.50305e-05 0.00195316 DU -0.0357515 127.139 DUDX -2193.54 154.027 129507 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 246.4435 2967.5789 3402.0833 2171.3512 -35.0436 -1128.9473 0.0000 28462.8127 0.0000 36086.2788 0.0000 36086.2788 36086.2788 0.0000 LINE MINIMIZER BRACKET: DX 3.15274e-05 3.50305e-06 DU -0.0358151 6.35426e-05 DUDX -2193.54 -80.6926 154.027 LINE MINIMIZER REDUCING GRADIENT FROM 17519.8 TO 17.5198 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 258.3823 2978.1558 3455.6890 2173.9352 -35.0920 -1132.3597 0.0000 28460.3614 0.0000 36159.0721 0.0000 36159.0721 36159.0721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252074 DU 0 72.7933 DUDX -17519.8 -17519.8 75216.5 PRESSURE: 1070 0 0 0 0 0 0 0 0 0 GPRESSURE: 1070 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1070 245.4049 2966.4357 3402.2276 2170.6835 -35.0527 -1129.9352 0.0000 28462.3460 0.0000 36082.1097 0.0000 36082.1097 36082.1097 0.0000 LINE MINIMIZER BRACKET: DX 0.000475917 0.00204482 DU -4.16903 76.9624 DUDX -17519.8 2.18389 75216.5 LINE MINIMIZER REDUCING GRADIENT FROM 22826 TO 22.826 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 255.2837 2974.8077 3421.7496 2176.5421 -35.0940 -1132.5422 0.0000 28459.6789 0.0000 36120.4257 0.0000 36120.4257 36120.4257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170687 DU 0 38.3159 DUDX -22826 -22826 67692.7 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 244.0403 2965.6379 3400.3836 2171.4684 -35.0633 -1130.9370 0.0000 28461.6696 0.0000 36077.1994 0.0000 36077.1994 36077.1994 0.0000 LINE MINIMIZER BRACKET: DX 0.00043028 0.00127659 DU -4.91033 43.2263 DUDX -22826 3.03978 67692.7 LINE MINIMIZER REDUCING GRADIENT FROM 22059 TO 22.059 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 252.4407 2965.5184 3422.2974 2180.2718 -35.1108 -1133.2867 0.0000 28458.6987 0.0000 36110.8295 0.0000 36110.8295 36110.8295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161363 DU 0 33.6301 DUDX -22059 -22059 63626.1 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 243.3710 2963.2637 3399.0737 2172.9522 -35.0758 -1131.8562 0.0000 28460.9023 0.0000 36072.6308 0.0000 36072.6308 36072.6308 0.0000 LINE MINIMIZER BRACKET: DX 0.00041486 0.00119877 DU -4.56858 38.1986 DUDX -22059 30.8077 63626.1 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 243.3498 2963.4281 3398.9878 2172.7795 -35.0746 -1131.7742 0.0000 28460.9789 0.0000 36072.6754 0.0000 36072.6754 36072.6754 0.0000 LINE MINIMIZER BRACKET: DX 4.1486e-05 0.00119877 DU -0.0445469 38.1986 DUDX -2177.02 30.8077 63626.1 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 243.3680 2963.2794 3399.0629 2172.9347 -35.0757 -1131.8481 0.0000 28460.9099 0.0000 36072.6312 0.0000 36072.6312 36072.6312 0.0000 LINE MINIMIZER BRACKET: DX 4.1486e-06 0.00119877 DU -0.000362426 38.1986 DUDX -189.96 30.8077 63626.1 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 243.3706 2963.2657 3399.0722 2172.9499 -35.0758 -1131.8552 0.0000 28460.9033 0.0000 36072.6309 0.0000 36072.6309 36072.6309 0.0000 LINE MINIMIZER BRACKET: DX 5.40791e-07 0.00119877 DU -6.35505e-05 38.1986 DUDX 2.02977 30.8077 63626.1 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 243.3710 2963.2637 3399.0737 2172.9522 -35.0758 -1131.8562 0.0000 28460.9023 0.0000 36072.6308 0.0000 36072.6308 36072.6308 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 19379.2 TO 19.3792 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 252.4576 2966.0601 3429.4847 2170.0439 -35.0877 -1133.4082 0.0000 28457.6725 0.0000 36107.2229 0.0000 36107.2229 36107.2229 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168257 DU 0 34.592 DUDX -19379.2 -19379.2 60522.5 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 242.8328 2962.0514 3399.6643 2171.5736 -35.0789 -1132.4871 0.0000 28460.1155 0.0000 36068.6717 0.0000 36068.6717 36068.6717 0.0000 LINE MINIMIZER BRACKET: DX 0.000408215 0.00127435 DU -3.95916 38.5512 DUDX -19379.2 -13.475 60522.5 LINE MINIMIZER REDUCING GRADIENT FROM 22179.5 TO 22.1795 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 254.0416 2960.4789 3411.0366 2170.5690 -35.0816 -1134.0860 0.0000 28456.5297 0.0000 36083.4881 0.0000 36083.4881 36083.4881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137387 DU 0 14.8164 DUDX -22179.5 -22179.5 43688.7 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 243.6869 2959.7185 3398.9774 2170.6300 -35.0800 -1133.2865 0.0000 28458.9057 0.0000 36063.5518 0.0000 36063.5518 36063.5518 0.0000 LINE MINIMIZER BRACKET: DX 0.000462199 0.000911673 DU -5.11983 19.9363 DUDX -22179.5 19.5344 43688.7 LINE MINIMIZER REDUCING GRADIENT FROM 20335.2 TO 20.3352 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 252.1228 2960.8893 3410.3385 2170.7955 -35.0934 -1133.8976 0.0000 28455.1354 0.0000 36080.2905 0.0000 36080.2905 36080.2905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142061 DU 0 16.7387 DUDX -20335.2 -20335.2 43830 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 244.0524 2958.5470 3397.2565 2170.2003 -35.0844 -1133.6967 0.0000 28457.7090 0.0000 36058.9842 0.0000 36058.9842 36058.9842 0.0000 LINE MINIMIZER BRACKET: DX 0.000449724 0.000970886 DU -4.5677 21.3064 DUDX -20335.2 19.424 43830 LINE MINIMIZER REDUCING GRADIENT FROM 23036.1 TO 23.0361 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 250.9730 2960.0477 3403.6712 2165.9191 -35.1158 -1132.8921 0.0000 28453.8095 0.0000 36066.4126 0.0000 36066.4126 36066.4126 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120417 DU 0 7.42848 DUDX -23036.1 -23036.1 35391.4 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 244.1874 2957.6900 3396.1438 2168.0199 -35.0970 -1133.5990 0.0000 28456.1674 0.0000 36053.5124 0.0000 36053.5124 36053.5124 0.0000 LINE MINIMIZER BRACKET: DX 0.000474909 0.000729265 DU -5.47172 12.9002 DUDX -23036.1 -5.11074 35391.4 LINE MINIMIZER REDUCING GRADIENT FROM 22307.9 TO 22.3079 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 248.4324 2959.1015 3409.5879 2164.8847 -35.1221 -1133.9630 0.0000 28451.8793 0.0000 36064.8006 0.0000 36064.8006 36064.8006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121658 DU 0 11.2881 DUDX -22307.9 -22307.9 40812.9 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 243.6192 2956.8206 3396.2225 2166.4591 -35.1061 -1133.9394 0.0000 28454.6498 0.0000 36048.7257 0.0000 36048.7257 36048.7257 0.0000 LINE MINIMIZER BRACKET: DX 0.000429604 0.000786976 DU -4.78676 16.0749 DUDX -22307.9 17.3944 40812.9 LINE MINIMIZER REDUCING GRADIENT FROM 24457.2 TO 24.4572 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 247.3310 2960.5298 3408.4215 2162.4306 -35.1175 -1132.5808 0.0000 28450.0237 0.0000 36061.0383 0.0000 36061.0383 36061.0383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010958 DU 0 12.3126 DUDX -24457.2 -24457.2 46976.6 PRESSURE: 1090 0 0 0 0 0 0 0 0 0 GPRESSURE: 1090 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1090 242.7284 2956.7652 3395.7790 2164.5966 -35.1103 -1133.6902 0.0000 28453.0616 0.0000 36044.1303 0.0000 36044.1303 36044.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.000375425 0.00072038 DU -4.59541 16.908 DUDX -24457.2 -16.9424 46976.6 LINE MINIMIZER REDUCING GRADIENT FROM 21089.4 TO 21.0894 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 246.4333 2962.4575 3405.9694 2162.7524 -35.1230 -1132.7403 0.0000 28447.9243 0.0000 36057.6736 0.0000 36057.6736 36057.6736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127213 DU 0 13.5433 DUDX -21089.4 -21089.4 42378.8 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 241.6598 2957.3950 3394.4973 2163.4848 -35.1149 -1133.6014 0.0000 28451.3515 0.0000 36039.6722 0.0000 36039.6722 36039.6722 0.0000 LINE MINIMIZER BRACKET: DX 0.000422686 0.00084944 DU -4.4581 18.0014 DUDX -21089.4 -2.32316 42378.8 LINE MINIMIZER REDUCING GRADIENT FROM 22658.3 TO 22.6583 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 245.7939 2961.0289 3406.8431 2161.1882 -35.1154 -1132.2478 0.0000 28445.7374 0.0000 36053.2285 0.0000 36053.2285 36053.2285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120371 DU 0 13.5563 DUDX -22658.3 -22658.3 45076.2 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 241.0219 2957.1907 3393.7727 2162.1809 -35.1154 -1133.3970 0.0000 28449.4728 0.0000 36035.1266 0.0000 36035.1266 36035.1266 0.0000 LINE MINIMIZER BRACKET: DX 0.00040203 0.00080168 DU -4.54556 18.1019 DUDX -22658.3 34.752 45076.2 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 240.9944 2957.1471 3393.6257 2162.2870 -35.1153 -1133.4286 0.0000 28449.6604 0.0000 36035.1707 0.0000 36035.1707 36035.1707 0.0000 LINE MINIMIZER BRACKET: DX 4.0203e-05 0.00080168 DU -0.0441344 18.1019 DUDX -2231.58 34.752 45076.2 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 241.0182 2957.1857 3393.7558 2162.1913 -35.1154 -1133.4002 0.0000 28449.4916 0.0000 36035.1270 0.0000 36035.1270 36035.1270 0.0000 LINE MINIMIZER BRACKET: DX 4.0203e-06 0.00080168 DU -0.000354119 18.1019 DUDX -191.85 34.752 45076.2 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 241.0214 2957.1900 3393.7703 2162.1824 -35.1154 -1133.3974 0.0000 28449.4754 0.0000 36035.1266 0.0000 36035.1266 36035.1266 0.0000 LINE MINIMIZER BRACKET: DX 5.68705e-07 0.00080168 DU -1.67033e-05 18.1019 DUDX 2.69804 34.752 45076.2 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 241.0219 2957.1907 3393.7727 2162.1809 -35.1154 -1133.3970 0.0000 28449.4728 0.0000 36035.1266 0.0000 36035.1266 36035.1266 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 22910 TO 22.91 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 244.4476 2960.8198 3407.8753 2158.7553 -35.1416 -1131.8239 0.0000 28443.4859 0.0000 36048.4184 0.0000 36048.4184 36048.4184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121582 DU 0 13.2918 DUDX -22910 -22910 44777.7 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1100 240.2183 2956.8413 3393.6921 2160.4584 -35.1246 -1133.1223 0.0000 28447.4423 0.0000 36030.4055 0.0000 36030.4055 36030.4055 0.0000 LINE MINIMIZER BRACKET: DX 0.00041153 0.000804286 DU -4.7211 18.0129 DUDX -22910 -14.0439 44777.7 LINE MINIMIZER REDUCING GRADIENT FROM 25606.4 TO 25.6064 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 244.2676 2960.9010 3410.1528 2157.8096 -35.1560 -1132.3783 0.0000 28441.0232 0.0000 36046.6199 0.0000 36046.6199 36046.6199 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011246 DU 0 16.2144 DUDX -25606.4 -25606.4 54139.3 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 239.3500 2956.5755 3393.7273 2159.0673 -35.1351 -1133.1479 0.0000 28445.3847 0.0000 36025.8219 0.0000 36025.8219 36025.8219 0.0000 LINE MINIMIZER BRACKET: DX 0.000359742 0.000764856 DU -4.58357 20.798 DUDX -25606.4 97.2028 54139.3 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 239.3451 2956.5360 3393.5004 2159.1834 -35.1340 -1133.1565 0.0000 28445.5902 0.0000 36025.8645 0.0000 36025.8645 36025.8645 0.0000 LINE MINIMIZER BRACKET: DX 3.59742e-05 0.000764856 DU -0.0425368 20.798 DUDX -2465.76 97.2028 54139.3 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 239.3486 2956.5709 3393.7024 2159.0787 -35.1350 -1133.1489 0.0000 28445.4052 0.0000 36025.8220 0.0000 36025.8220 36025.8220 0.0000 LINE MINIMIZER BRACKET: DX 3.59742e-06 0.000764856 DU -1.26995e-05 20.798 DUDX -159.015 97.2028 54139.3 LINE MINIMIZER REDUCING GRADIENT FROM 22395.2 TO 22.3952 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 244.3351 2960.8054 3413.3519 2156.8382 -35.1660 -1131.1771 0.0000 28438.3432 0.0000 36047.3307 0.0000 36047.3307 36047.3307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135598 DU 0 21.5088 DUDX -22395.2 -22395.2 54046.1 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 238.2838 2956.1306 3393.7628 2157.8544 -35.1445 -1132.8415 0.0000 28443.3338 0.0000 36021.3794 0.0000 36021.3794 36021.3794 0.0000 LINE MINIMIZER BRACKET: DX 0.000396886 0.000959098 DU -4.44258 25.9513 DUDX -22395.2 11.1455 54046.1 LINE MINIMIZER REDUCING GRADIENT FROM 22184.6 TO 22.1846 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 247.1495 2956.7550 3409.0255 2167.5260 -35.1714 -1133.1475 0.0000 28435.2908 0.0000 36047.4278 0.0000 36047.4278 36047.4278 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143719 DU 0 26.0484 DUDX -22184.6 -22184.6 58316.5 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 237.6757 2954.3310 3392.3260 2159.9161 -35.1524 -1133.2102 0.0000 28441.1156 0.0000 36017.0017 0.0000 36017.0017 36017.0017 0.0000 LINE MINIMIZER BRACKET: DX 0.000395485 0.0010417 DU -4.37766 30.4261 DUDX -22184.6 37.9327 58316.5 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 237.6324 2954.4437 3392.2760 2159.6894 -35.1517 -1133.1831 0.0000 28441.3372 0.0000 36017.0441 0.0000 36017.0441 36017.0441 0.0000 LINE MINIMIZER BRACKET: DX 3.95485e-05 0.0010417 DU -0.0423315 30.4261 DUDX -2181.98 37.9327 58316.5 PRESSURE: 1110 0 0 0 0 0 0 0 0 0 GPRESSURE: 1110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1110 237.6703 2954.3416 3392.3190 2159.8932 -35.1524 -1133.2076 0.0000 28441.1377 0.0000 36017.0020 0.0000 36017.0020 36017.0020 0.0000 LINE MINIMIZER BRACKET: DX 3.95485e-06 0.0010417 DU -0.000252027 30.4261 DUDX -184.034 37.9327 58316.5 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 237.6747 2954.3329 3392.3246 2159.9118 -35.1524 -1133.2097 0.0000 28441.1197 0.0000 36017.0017 0.0000 36017.0017 36017.0017 0.0000 LINE MINIMIZER BRACKET: DX 3.217e-06 7.37852e-07 DU -0.000275701 2.36738e-05 DUDX -184.034 -3.47924 37.9327 LINE MINIMIZER REDUCING GRADIENT FROM 19416.8 TO 19.4168 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 244.5627 2961.0475 3419.4421 2161.0721 -35.2168 -1133.0573 0.0000 28432.2445 0.0000 36050.0948 0.0000 36050.0948 36050.0948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169163 DU 0 33.0931 DUDX -19416.8 -19416.8 58518 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 236.5791 2954.1120 3392.4311 2159.5192 -35.1690 -1133.4653 0.0000 28438.9043 0.0000 36012.9114 0.0000 36012.9114 36012.9114 0.0000 LINE MINIMIZER BRACKET: DX 0.000421323 0.00127031 DU -4.09034 37.1834 DUDX -19416.8 1.7525 58518 LINE MINIMIZER REDUCING GRADIENT FROM 22395.2 TO 22.3952 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 244.7550 2952.3840 3409.9698 2166.2875 -35.2062 -1134.1850 0.0000 28429.8858 0.0000 36033.8909 0.0000 36033.8909 36033.8909 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140555 DU 0 20.9795 DUDX -22395.2 -22395.2 52063.9 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 235.9914 2951.7173 3392.4525 2161.0072 -35.1807 -1133.9757 0.0000 28436.1932 0.0000 36008.2050 0.0000 36008.2050 36008.2050 0.0000 LINE MINIMIZER BRACKET: DX 0.00042171 0.000983841 DU -4.70631 25.6858 DUDX -22395.2 59.6928 52063.9 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 235.9325 2951.8845 3392.2470 2160.8373 -35.1796 -1133.9360 0.0000 28436.4641 0.0000 36008.2498 0.0000 36008.2498 36008.2498 0.0000 LINE MINIMIZER BRACKET: DX 4.2171e-05 0.000983841 DU -0.0447385 25.6858 DUDX -2181.55 59.6928 52063.9 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 235.9843 2951.7333 3392.4299 2160.9900 -35.1806 -1133.9719 0.0000 28436.2203 0.0000 36008.2053 0.0000 36008.2053 36008.2053 0.0000 LINE MINIMIZER BRACKET: DX 4.2171e-06 0.000983841 DU -0.000260777 25.6858 DUDX -164.388 59.6928 52063.9 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 235.9897 2951.7212 3392.4469 2161.0029 -35.1807 -1133.9748 0.0000 28436.1998 0.0000 36008.2050 0.0000 36008.2050 36008.2050 0.0000 LINE MINIMIZER BRACKET: DX 3.18143e-06 1.03566e-06 DU -0.000328933 6.81554e-05 DUDX -164.388 4.6623 59.6928 LINE MINIMIZER REDUCING GRADIENT FROM 20132.2 TO 20.1322 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 241.3401 2954.3360 3413.7761 2168.0777 -35.2064 -1133.5603 0.0000 28427.0948 0.0000 36035.8580 0.0000 36035.8580 36035.8580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014993 DU 0 27.6531 DUDX -20132.2 -20132.2 56994.7 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 234.9524 2950.7368 3391.8178 2162.2453 -35.1879 -1134.1156 0.0000 28433.8187 0.0000 36004.2676 0.0000 36004.2676 36004.2676 0.0000 LINE MINIMIZER BRACKET: DX 0.00039123 0.00110807 DU -3.9374 31.5905 DUDX -20132.2 4.17279 56994.7 LINE MINIMIZER REDUCING GRADIENT FROM 19142.8 TO 19.1428 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 241.9339 2951.5238 3404.1024 2167.8727 -35.2571 -1133.2603 0.0000 28424.7190 0.0000 36021.6344 0.0000 36021.6344 36021.6344 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015148 DU 0 17.3668 DUDX -19142.8 -19142.8 42152.4 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 234.0088 2949.1173 3391.4516 2163.5000 -35.2100 -1134.1094 0.0000 28430.9674 0.0000 35999.7257 0.0000 35999.7257 35999.7257 0.0000 LINE MINIMIZER BRACKET: DX 0.0004737 0.0010411 DU -4.54185 21.9086 DUDX -19142.8 -25.9753 42152.4 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 234.1822 2948.9890 3391.8829 2163.8374 -35.2148 -1134.0762 0.0000 28430.3415 0.0000 35999.9421 0.0000 35999.9421 35999.9421 0.0000 LINE MINIMIZER BRACKET: DX 0.0004737 0.00010411 DU -4.54185 0.21632 DUDX -19142.8 -25.9753 4181.52 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 234.0199 2949.1008 3391.4864 2163.5327 -35.2105 -1134.1066 0.0000 28430.9048 0.0000 35999.7277 0.0000 35999.7277 35999.7277 0.0000 LINE MINIMIZER BRACKET: DX 0.0004737 1.0411e-05 DU -4.54185 0.00194573 DUDX -19142.8 -25.9753 394.676 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 234.0098 2949.1157 3391.4550 2163.5032 -35.2100 -1134.1091 0.0000 28430.9611 0.0000 35999.7257 0.0000 35999.7257 35999.7257 0.0000 LINE MINIMIZER BRACKET: DX 1.0411e-06 9.36992e-06 DU -6.15461e-05 0.00200728 DUDX -25.9753 16.0887 394.676 LINE MINIMIZER REDUCING GRADIENT FROM 17868.7 TO 17.8687 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 241.5351 2945.0508 3409.3277 2171.9321 -35.2704 -1134.7602 0.0000 28421.8123 0.0000 36019.6273 0.0000 36019.6273 36019.6273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155802 DU 0 19.9016 DUDX -17868.7 -17868.7 43437 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 234.0617 2946.3431 3391.3250 2165.4069 -35.2280 -1134.5326 0.0000 28428.2884 0.0000 35995.6646 0.0000 35995.6646 35995.6646 0.0000 LINE MINIMIZER BRACKET: DX 0.000454268 0.00110375 DU -4.0611 23.9627 DUDX -17868.7 -8.32806 43437 LINE MINIMIZER REDUCING GRADIENT FROM 22932.8 TO 22.9328 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 242.2011 2943.1895 3400.9092 2172.6215 -35.2740 -1135.1156 0.0000 28419.3000 0.0000 36007.8317 0.0000 36007.8317 36007.8317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116572 DU 0 12.1672 DUDX -22932.8 -22932.8 43816.2 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 234.8134 2943.5037 3390.3411 2167.4175 -35.2443 -1134.9553 0.0000 28425.1946 0.0000 35991.0707 0.0000 35991.0707 35991.0707 0.0000 LINE MINIMIZER BRACKET: DX 0.000400554 0.000765165 DU -4.59385 16.761 DUDX -22932.8 -3.39242 43816.2 LINE MINIMIZER REDUCING GRADIENT FROM 20169.2 TO 20.1692 PRESSURE: 1130 0 0 0 0 0 0 0 0 0 GPRESSURE: 1130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1130 241.0016 2940.4641 3399.6400 2173.9435 -35.2785 -1136.0606 0.0000 28416.2891 0.0000 35999.9991 0.0000 35999.9991 35999.9991 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126682 DU 0 8.92837 DUDX -20169.2 -20169.2 34243.2 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 235.0040 2940.7760 3390.0941 2169.4140 -35.2573 -1135.5810 0.0000 28421.8896 0.0000 35986.3394 0.0000 35986.3394 35986.3394 0.0000 LINE MINIMIZER BRACKET: DX 0.000469389 0.000797433 DU -4.73134 13.6597 DUDX -20169.2 6.67338 34243.2 LINE MINIMIZER REDUCING GRADIENT FROM 19273.2 TO 19.2732 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 242.5142 2942.5695 3402.9678 2175.5291 -35.3096 -1136.6142 0.0000 28413.0260 0.0000 36004.6828 0.0000 36004.6828 36004.6828 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126795 DU 0 18.3434 DUDX -19273.2 -19273.2 48142.7 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 234.9751 2940.0008 3389.1151 2170.7136 -35.2726 -1136.0324 0.0000 28419.3536 0.0000 35982.8531 0.0000 35982.8531 35982.8531 0.0000 LINE MINIMIZER BRACKET: DX 0.000362141 0.000905807 DU -3.48624 21.8297 DUDX -19273.2 16.8854 48142.7 LINE MINIMIZER REDUCING GRADIENT FROM 17245 TO 17.245 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 240.5195 2943.4938 3400.4520 2171.4408 -35.3286 -1136.4485 0.0000 28410.3961 0.0000 35994.5251 0.0000 35994.5251 35994.5251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135247 DU 0 11.672 DUDX -17245 -17245 34516.7 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 234.8511 2940.1147 3388.7068 2170.5286 -35.2915 -1136.3077 0.0000 28416.3639 0.0000 35978.9658 0.0000 35978.9658 35978.9658 0.0000 LINE MINIMIZER BRACKET: DX 0.00045069 0.000901778 DU -3.88732 15.5593 DUDX -17245 -3.92784 34516.7 LINE MINIMIZER REDUCING GRADIENT FROM 21947 TO 21.947 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 239.5423 2939.5947 3392.0616 2171.9547 -35.3203 -1136.9816 0.0000 28407.3676 0.0000 35978.2189 0.0000 35978.2189 35978.2189 0.0000 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 257.6344 2946.9256 3414.7115 2175.4395 -35.3466 -1136.5793 0.0000 28398.4083 0.0000 36021.1933 0.0000 36021.1933 36021.1933 0.0000 LINE MINIMIZER BRACKET: DX 0.00102884 0.00102884 DU -0.746888 42.9744 DUDX -21947 20501.5 63074.6 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 235.6105 2938.8684 3388.0254 2171.0096 -35.3067 -1136.7873 0.0000 28411.7073 0.0000 35973.1272 0.0000 35973.1272 35973.1272 0.0000 LINE MINIMIZER BRACKET: DX 0.000532012 0.000496827 DU -5.83857 5.09168 DUDX -21947 -1.99157 20501.5 LINE MINIMIZER REDUCING GRADIENT FROM 28721.5 TO 28.7215 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 238.2374 2939.1337 3389.7421 2170.4318 -35.3229 -1136.7333 0.0000 28402.6445 0.0000 35968.1334 0.0000 35968.1334 35968.1334 0.0000 PRESSURE: 1140 0 0 0 0 0 0 0 0 0 GPRESSURE: 1140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1140 248.4724 2944.3942 3409.9793 2172.0405 -35.3364 -1135.7614 0.0000 28393.6170 0.0000 35997.4057 0.0000 35997.4057 35997.4057 0.0000 LINE MINIMIZER BRACKET: DX 0.000768157 0.000768157 DU -4.99388 29.2724 DUDX -28721.5 15757.8 60518.5 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 236.4431 2938.4693 3387.0188 2170.3857 -35.3175 -1136.8542 0.0000 28405.8485 0.0000 35965.9936 0.0000 35965.9936 35965.9936 0.0000 LINE MINIMIZER BRACKET: DX 0.000496256 0.000271901 DU -7.13365 2.13977 DUDX -28721.5 -13.2132 15757.8 LINE MINIMIZER REDUCING GRADIENT FROM 42383.7 TO 42.3837 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 236.3532 2937.4077 3385.7665 2170.5537 -35.3310 -1137.3511 0.0000 28396.7172 0.0000 35954.1163 0.0000 35954.1163 35954.1163 0.0000 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 241.0217 2939.4456 3394.7141 2171.7430 -35.3417 -1137.0324 0.0000 28387.6203 0.0000 35962.1705 0.0000 35962.1705 35962.1705 0.0000 LINE MINIMIZER BRACKET: DX 0.000513591 0.000513591 DU -11.8773 8.05426 DUDX -42383.7 -3815.2 35295.3 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 236.6036 2937.4714 3386.2016 2170.6267 -35.3322 -1137.3572 0.0000 28395.8061 0.0000 35954.0200 0.0000 35954.0200 35954.0200 0.0000 LINE MINIMIZER BRACKET: DX 5.13591e-05 0.000462232 DU -0.0962552 8.15052 DUDX -3815.2 64.7599 35295.3 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 236.5764 2937.4636 3386.1535 2170.6189 -35.3321 -1137.3570 0.0000 28395.8971 0.0000 35954.0206 0.0000 35954.0206 35954.0206 0.0000 LINE MINIMIZER BRACKET: DX 5.13591e-06 0.000462232 DU -0.000603504 8.15052 DUDX -323.509 64.7599 35295.3 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 236.5987 2937.4700 3386.1930 2170.6253 -35.3322 -1137.3572 0.0000 28395.8223 0.0000 35954.0200 0.0000 35954.0200 35954.0200 0.0000 LINE MINIMIZER BRACKET: DX 4.22351e-06 9.12402e-07 DU -0.00061929 1.57864e-05 DUDX -323.509 -4.22101 64.7599 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 83416.9 TO 83.4169 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 244.6827 2950.1133 3589.7659 2176.5301 -35.3818 -1136.9189 0.0000 28395.5379 0.0000 36184.3292 0.0000 36184.3292 36184.3292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115108 DU 0 230.309 DUDX -83416.9 -83416.9 472944 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 234.1722 2937.5075 3383.3286 2169.0646 -35.3394 -1137.4563 0.0000 28395.7772 0.0000 35947.0544 0.0000 35947.0544 35947.0544 0.0000 LINE MINIMIZER BRACKET: DX 0.000169347 0.00098173 DU -6.96562 237.275 DUDX -83416.9 1412.6 472944 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 234.3587 2937.4756 3383.0921 2169.1824 -35.3387 -1137.4489 0.0000 28395.7817 0.0000 35947.1028 0.0000 35947.1028 35947.1028 0.0000 LINE MINIMIZER BRACKET: DX 1.69347e-05 0.00098173 DU -0.0484343 237.275 DUDX -7129.85 1412.6 472944 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1150 234.2022 2937.5018 3383.2814 2169.0835 -35.3393 -1137.4551 0.0000 28395.7779 0.0000 35947.0524 0.0000 35947.0524 35947.0524 0.0000 LINE MINIMIZER BRACKET: DX 1.41353e-05 2.79943e-06 DU -0.0504209 0.00198664 DUDX -7129.85 0.524433 1412.6 LINE MINIMIZER REDUCING GRADIENT FROM 28891.3 TO 28.8913 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 380.1465 2983.2768 3568.5927 2188.2940 -35.3487 -1141.9231 0.0000 28394.0943 0.0000 36337.1325 0.0000 36337.1325 36337.1325 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351575 DU 0 390.08 DUDX -28891.3 -28891.3 245686 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 232.3068 2935.3093 3383.3774 2168.9480 -35.3404 -1138.2092 0.0000 28395.6005 0.0000 35941.9924 0.0000 35941.9924 35941.9924 0.0000 LINE MINIMIZER BRACKET: DX 0.000363173 0.00315258 DU -5.05995 395.14 DUDX -28891.3 973.885 245686 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 232.3199 2935.4580 3383.1527 2168.9394 -35.3403 -1138.1368 0.0000 28395.6183 0.0000 35942.0111 0.0000 35942.0111 35942.0111 0.0000 LINE MINIMIZER BRACKET: DX 3.63173e-05 0.00315258 DU -0.0186606 395.14 DUDX -1997.88 973.885 245686 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 232.3068 2935.3562 3383.2986 2168.9447 -35.3404 -1138.1856 0.0000 28395.6063 0.0000 35941.9867 0.0000 35941.9867 35941.9867 0.0000 LINE MINIMIZER BRACKET: DX 2.44303e-05 1.1887e-05 DU -0.0244424 0.00578179 DUDX -1997.88 1.57692 973.885 LINE MINIMIZER REDUCING GRADIENT FROM 21705.4 TO 21.7054 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 310.2928 2974.6822 3548.3579 2179.8254 -35.3195 -1139.7277 0.0000 28393.1430 0.0000 36231.2542 0.0000 36231.2542 36231.2542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347867 DU 0 289.268 DUDX -21705.4 -21705.4 187883 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 232.3469 2933.8340 3382.2322 2168.2883 -35.3381 -1138.6506 0.0000 28395.3478 0.0000 35938.0605 0.0000 35938.0605 35938.0605 0.0000 LINE MINIMIZER BRACKET: DX 0.000360032 0.00311864 DU -3.92614 293.194 DUDX -21705.4 -87.1099 187883 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 233.8808 2933.5598 3384.6773 2168.0534 -35.3361 -1138.9958 0.0000 28395.1245 0.0000 35940.9638 0.0000 35940.9638 35940.9638 0.0000 LINE MINIMIZER BRACKET: DX 0.000360032 0.000311864 DU -3.92614 2.90329 DUDX -21705.4 -87.1099 18714 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 232.4377 2933.7629 3382.3355 2168.2508 -35.3379 -1138.6875 0.0000 28395.3254 0.0000 35938.0870 0.0000 35938.0870 35938.0870 0.0000 LINE MINIMIZER BRACKET: DX 0.000360032 3.11864e-05 DU -3.92614 0.0264725 DUDX -21705.4 -87.1099 1790.4 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 232.3554 2933.8264 3382.2411 2168.2844 -35.3380 -1138.6543 0.0000 28395.3456 0.0000 35938.0605 0.0000 35938.0605 35938.0605 0.0000 LINE MINIMIZER BRACKET: DX 0.000360032 3.11864e-06 DU -3.92614 2.0001e-05 DUDX -21705.4 -87.1099 100.607 LINE MINIMIZER REDUCING GRADIENT FROM 17778.9 TO 17.7789 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 350.3477 3002.2355 3584.7643 2187.2263 -35.2726 -1138.3980 0.0000 28390.9248 0.0000 36341.8280 0.0000 36341.8280 36341.8280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472024 DU 0 403.767 DUDX -17778.9 -17778.9 188336 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 232.2328 2932.5626 3381.5121 2167.8842 -35.3315 -1139.1958 0.0000 28394.8965 0.0000 35934.5610 0.0000 35934.5610 35934.5610 0.0000 LINE MINIMIZER BRACKET: DX 0.000472024 0.00424821 DU -3.4995 407.267 DUDX -17778.9 2949.78 188336 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 232.0898 2932.6318 3381.3291 2167.9098 -35.3324 -1139.1265 0.0000 28394.9603 0.0000 35934.4619 0.0000 35934.4619 35934.4619 0.0000 LINE MINIMIZER BRACKET: DX 0.000404848 6.71757e-05 DU -3.59859 0.0990855 DUDX -17778.9 0.498064 2949.78 LINE MINIMIZER REDUCING GRADIENT FROM 16255 TO 16.255 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 311.7870 2985.0046 3552.6880 2172.3849 -35.2890 -1138.6001 0.0000 28389.9721 0.0000 36237.9475 0.0000 36237.9475 36237.9475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00407674 DU 0 303.486 DUDX -16255 -16255 164682 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 231.9310 2932.6349 3380.8512 2166.5583 -35.3283 -1139.5601 0.0000 28394.4559 0.0000 35931.5429 0.0000 35931.5429 35931.5429 0.0000 LINE MINIMIZER BRACKET: DX 0.000407674 0.00366906 DU -2.91903 306.405 DUDX -16255 1934.97 164682 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 231.8623 2932.5791 3380.7151 2166.6829 -35.3287 -1139.5191 0.0000 28394.5096 0.0000 35931.5011 0.0000 35931.5011 35931.5011 0.0000 LINE MINIMIZER BRACKET: DX 0.000364308 4.33657e-05 DU -2.96086 0.0418277 DUDX -16255 0.00440234 1934.97 LINE MINIMIZER REDUCING GRADIENT FROM 13803.3 TO 13.8033 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 268.8297 2973.1623 3465.7742 2164.8645 -35.3012 -1138.5319 0.0000 28389.4633 0.0000 36088.2609 0.0000 36088.2609 36088.2609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385594 DU 0 156.76 DUDX -13803.3 -13803.3 95152.9 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 230.8089 2933.3791 3380.0898 2165.1469 -35.3254 -1139.8430 0.0000 28393.8642 0.0000 35928.1206 0.0000 35928.1206 35928.1206 0.0000 LINE MINIMIZER BRACKET: DX 0.000488683 0.00336726 DU -3.38047 160.14 DUDX -13803.3 -27.248 95152.9 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 231.0488 2934.6642 3381.5830 2164.3081 -35.3230 -1139.9900 0.0000 28393.4204 0.0000 35929.7115 0.0000 35929.7115 35929.7115 0.0000 LINE MINIMIZER BRACKET: DX 0.000488683 0.000336726 DU -3.38047 1.59084 DUDX -13803.3 -27.248 9477.98 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 230.7974 2933.4807 3380.1684 2165.0549 -35.3251 -1139.8604 0.0000 28393.8197 0.0000 35928.1356 0.0000 35928.1356 35928.1356 0.0000 LINE MINIMIZER BRACKET: DX 0.000488683 3.36726e-05 DU -3.38047 0.0150048 DUDX -13803.3 -27.248 922.863 PRESSURE: 1170 0 0 0 0 0 0 0 0 0 GPRESSURE: 1170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1170 230.8074 2933.3890 3380.0969 2165.1376 -35.3253 -1139.8447 0.0000 28393.8597 0.0000 35928.1206 0.0000 35928.1206 35928.1206 0.0000 LINE MINIMIZER BRACKET: DX 0.000488683 3.36726e-06 DU -3.38047 3.12082e-05 DUDX -13803.3 -27.248 67.7587 LINE MINIMIZER REDUCING GRADIENT FROM 16221.3 TO 16.2213 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 257.1906 2961.4471 3439.3216 2163.6744 -35.3253 -1138.8089 0.0000 28388.8963 0.0000 36036.3958 0.0000 36036.3958 36036.3958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00282923 DU 0 108.275 DUDX -16221.3 -16221.3 92681.2 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 229.9035 2933.7615 3379.4003 2163.9653 -35.3256 -1140.1124 0.0000 28393.1154 0.0000 35924.7080 0.0000 35924.7080 35924.7080 0.0000 LINE MINIMIZER BRACKET: DX 0.00042111 0.00240812 DU -3.41268 111.688 DUDX -16221.3 13.1381 92681.2 LINE MINIMIZER REDUCING GRADIENT FROM 15928.7 TO 15.9287 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 248.1063 2955.9470 3437.4736 2164.2889 -35.3043 -1140.5068 0.0000 28388.2400 0.0000 36018.2448 0.0000 36018.2448 36018.2448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253201 DU 0 93.5368 DUDX -15928.7 -15928.7 89906.4 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 229.4185 2934.2677 3378.4460 2162.9952 -35.3226 -1140.5183 0.0000 28392.3756 0.0000 35921.6621 0.0000 35921.6621 35921.6621 0.0000 LINE MINIMIZER BRACKET: DX 0.000381419 0.00215059 DU -3.04588 96.5827 DUDX -15928.7 -37.4143 89906.4 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 229.6515 2934.9967 3379.4182 2162.6067 -35.3209 -1140.6928 0.0000 28391.9594 0.0000 35922.6188 0.0000 35922.6188 35922.6188 0.0000 LINE MINIMIZER BRACKET: DX 0.000381419 0.000215059 DU -3.04588 0.956731 DUDX -15928.7 -37.4143 8935.83 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 229.4254 2934.3262 3378.4942 2162.9512 -35.3224 -1140.5375 0.0000 28392.3340 0.0000 35921.6709 0.0000 35921.6709 35921.6709 0.0000 LINE MINIMIZER BRACKET: DX 0.000381419 2.15059e-05 DU -3.04588 0.00885932 DUDX -15928.7 -37.4143 859.499 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 229.4190 2934.2734 3378.4503 2162.9907 -35.3226 -1140.5203 0.0000 28392.3715 0.0000 35921.6621 0.0000 35921.6621 35921.6621 0.0000 LINE MINIMIZER BRACKET: DX 2.15059e-06 1.93553e-05 DU -5.16147e-06 0.00886448 DUDX -37.4143 52.2729 859.499 LINE MINIMIZER REDUCING GRADIENT FROM 14792 TO 14.792 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 253.2780 2950.3242 3404.8552 2159.0811 -35.2769 -1142.6382 0.0000 28387.3524 0.0000 35976.9759 0.0000 35976.9759 35976.9759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242297 DU 0 55.3138 DUDX -14792 -14792 60386.9 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 229.8929 2934.7465 3377.2357 2161.4796 -35.3139 -1141.2772 0.0000 28391.3789 0.0000 35918.1426 0.0000 35918.1426 35918.1426 0.0000 LINE MINIMIZER BRACKET: DX 0.000476338 0.00194663 DU -3.51949 58.8333 DUDX -14792 13.6376 60386.9 LINE MINIMIZER REDUCING GRADIENT FROM 15402.8 TO 15.4028 PRESSURE: 1180 0 0 0 0 0 0 0 0 0 GPRESSURE: 1180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1180 252.1446 2939.3710 3415.9718 2163.0380 -35.2970 -1143.1763 0.0000 28386.1189 0.0000 35978.1709 0.0000 35978.1709 35978.1709 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214614 DU 0 60.0283 DUDX -15402.8 -15402.8 71081.3 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 230.9242 2933.7301 3376.3024 2161.0235 -35.3112 -1141.8878 0.0000 28390.4393 0.0000 35915.2205 0.0000 35915.2205 35915.2205 0.0000 LINE MINIMIZER BRACKET: DX 0.000381073 0.00176507 DU -2.92213 62.9505 DUDX -15402.8 61.091 71081.3 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 230.7640 2933.7961 3376.2430 2161.0549 -35.3115 -1141.8320 0.0000 28390.5332 0.0000 35915.2476 0.0000 35915.2476 35915.2476 0.0000 LINE MINIMIZER BRACKET: DX 3.81073e-05 0.00176507 DU -0.0271499 62.9505 DUDX -1483.69 61.091 71081.3 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 230.9076 2933.7364 3376.2949 2161.0265 -35.3112 -1141.8823 0.0000 28390.4487 0.0000 35915.2206 0.0000 35915.2206 35915.2206 0.0000 LINE MINIMIZER BRACKET: DX 3.81073e-06 0.00176507 DU -8.74295e-05 62.9505 DUDX -93.3691 61.091 71081.3 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 230.9181 2933.7324 3376.2996 2161.0246 -35.3112 -1141.8858 0.0000 28390.4427 0.0000 35915.2204 0.0000 35915.2204 35915.2204 0.0000 LINE MINIMIZER BRACKET: DX 2.42557e-06 1.38516e-06 DU -0.000163232 7.5802e-05 DUDX -93.3691 4.94679 61.091 LINE MINIMIZER REDUCING GRADIENT FROM 15344.2 TO 15.3442 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 247.8925 2941.1152 3405.2642 2156.7960 -35.3151 -1141.0594 0.0000 28384.9589 0.0000 35959.6522 0.0000 35959.6522 35959.6522 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199825 DU 0 44.4318 DUDX -15344.2 -15344.2 59619.3 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 231.4842 2933.3821 3375.7588 2159.4604 -35.3124 -1141.9947 0.0000 28389.3176 0.0000 35912.0960 0.0000 35912.0960 35912.0960 0.0000 LINE MINIMIZER BRACKET: DX 0.000407955 0.00159029 DU -3.12439 47.5562 DUDX -15344.2 30.6453 59619.3 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 231.3609 2933.3742 3375.6630 2159.6005 -35.3122 -1141.9902 0.0000 28389.4300 0.0000 35912.1262 0.0000 35912.1262 35912.1262 0.0000 LINE MINIMIZER BRACKET: DX 4.07955e-05 0.00159029 DU -0.0301599 47.5562 DUDX -1507.83 30.6453 59619.3 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 231.4712 2933.3809 3375.7477 2159.4742 -35.3123 -1141.9943 0.0000 28389.3289 0.0000 35912.0963 0.0000 35912.0963 35912.0963 0.0000 LINE MINIMIZER BRACKET: DX 4.07955e-06 0.00159029 DU -0.00025408 47.5562 DUDX -123.21 30.6453 59619.3 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 231.4821 2933.3819 3375.7569 2159.4627 -35.3124 -1141.9946 0.0000 28389.3194 0.0000 35912.0960 0.0000 35912.0960 35912.0960 0.0000 LINE MINIMIZER BRACKET: DX 3.40687e-06 6.72674e-07 DU -0.00028211 2.80296e-05 DUDX -123.21 5.27598 30.6453 LINE MINIMIZER REDUCING GRADIENT FROM 17270.6 TO 17.2706 PRESSURE: 1190 0 0 0 0 0 0 0 0 0 GPRESSURE: 1190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1190 246.1367 2933.5520 3395.4932 2166.2574 -35.2842 -1143.0627 0.0000 28383.5427 0.0000 35946.6352 0.0000 35946.6352 35946.6352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167415 DU 0 34.5392 DUDX -17270.6 -17270.6 58070.7 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 232.1845 2931.6133 3374.4840 2160.3661 -35.3063 -1142.5070 0.0000 28387.9977 0.0000 35908.8323 0.0000 35908.8323 35908.8323 0.0000 LINE MINIMIZER BRACKET: DX 0.000381433 0.00129272 DU -3.26368 37.8029 DUDX -17270.6 135.276 58070.7 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 232.0445 2931.7422 3374.4550 2160.2585 -35.3069 -1142.4629 0.0000 28388.1298 0.0000 35908.8602 0.0000 35908.8602 35908.8602 0.0000 LINE MINIMIZER BRACKET: DX 3.81433e-05 0.00129272 DU -0.027919 37.8029 DUDX -1599.26 135.276 58070.7 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 232.1698 2931.6257 3374.4795 2160.3552 -35.3064 -1142.5026 0.0000 28388.0109 0.0000 35908.8321 0.0000 35908.8321 35908.8321 0.0000 LINE MINIMIZER BRACKET: DX 3.43289e-05 3.81433e-06 DU -0.0281133 0.000194323 DUDX -1599.26 -38.1159 135.276 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 232.1729 2931.6231 3374.4805 2160.3575 -35.3064 -1142.5036 0.0000 28388.0081 0.0000 35908.8321 0.0000 35908.8321 35908.8321 0.0000 LINE MINIMIZER BRACKET: DX 8.16214e-07 2.99811e-06 DU -4.06545e-05 0.000234978 DUDX -38.1159 -1.01108 135.276 LINE MINIMIZER REDUCING GRADIENT FROM 15473.8 TO 15.4738 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 242.2637 2937.7738 3399.2154 2162.2499 -35.3088 -1144.0075 0.0000 28381.9267 0.0000 35944.1132 0.0000 35944.1132 35944.1132 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176674 DU 0 35.2811 DUDX -15473.8 -15473.8 55412.1 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 232.1833 2931.3413 3373.7992 2160.2082 -35.3072 -1143.0583 0.0000 28386.6752 0.0000 35905.8416 0.0000 35905.8416 35905.8416 0.0000 LINE MINIMIZER BRACKET: DX 0.000385659 0.00138108 DU -2.99043 38.2716 DUDX -15473.8 -22.746 55412.1 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 232.4839 2931.4612 3374.3807 2160.2309 -35.3075 -1143.2264 0.0000 28386.1986 0.0000 35906.2215 0.0000 35906.2215 35906.2215 0.0000 LINE MINIMIZER BRACKET: DX 0.000385659 0.000138108 DU -2.99043 0.379891 DUDX -15473.8 -22.746 5524.94 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 232.2063 2931.3481 3373.8377 2160.2086 -35.3072 -1143.0759 0.0000 28386.6275 0.0000 35905.8452 0.0000 35905.8452 35905.8452 0.0000 LINE MINIMIZER BRACKET: DX 0.000385659 1.38108e-05 DU -2.99043 0.00352308 DUDX -15473.8 -22.746 531.799 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 232.1855 2931.3420 3373.8028 2160.2082 -35.3072 -1143.0601 0.0000 28386.6705 0.0000 35905.8417 0.0000 35905.8417 35905.8417 0.0000 LINE MINIMIZER BRACKET: DX 0.000385659 1.38108e-06 DU -2.99043 4.25086e-05 DUDX -15473.8 -22.746 32.7049 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 232.1838 2931.3415 3373.7999 2160.2082 -35.3072 -1143.0587 0.0000 28386.6743 0.0000 35905.8417 0.0000 35905.8417 35905.8417 0.0000 LINE MINIMIZER BRACKET: DX 0.000385659 2.93451e-07 DU -2.99043 0.00010528 DUDX -15473.8 -22.746 -10.9639 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 232.1833 2931.3413 3373.7992 2160.2082 -35.3072 -1143.0583 0.0000 28386.6752 0.0000 35905.8416 0.0000 35905.8416 35905.8416 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16781.1 TO 16.7811 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 241.9951 2940.4366 3389.0310 2159.6344 -35.3166 -1146.0579 0.0000 28380.2486 0.0000 35929.9713 0.0000 35929.9713 35929.9713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156093 DU 0 24.1297 DUDX -16781.1 -16781.1 47712.1 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 232.1425 2931.9812 3373.1027 2159.5845 -35.3100 -1144.0664 0.0000 28384.9970 0.0000 35902.4315 0.0000 35902.4315 35902.4315 0.0000 LINE MINIMIZER BRACKET: DX 0.000406242 0.00115469 DU -3.41012 27.5398 DUDX -16781.1 -6.18813 47712.1 LINE MINIMIZER REDUCING GRADIENT FROM 15164 TO 15.164 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 242.8225 2931.8647 3389.8050 2168.5622 -35.3143 -1147.8158 0.0000 28378.3368 0.0000 35928.2611 0.0000 35928.2611 35928.2611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166461 DU 0 25.8296 DUDX -15164 -15164 46119.1 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 232.5920 2930.5793 3372.0488 2161.2774 -35.3114 -1145.2145 0.0000 28383.3457 0.0000 35899.3174 0.0000 35899.3174 35899.3174 0.0000 LINE MINIMIZER BRACKET: DX 0.000411367 0.00125325 DU -3.11411 28.9437 DUDX -15164 20.9874 46119.1 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 232.4824 2930.6789 3372.0007 2161.0926 -35.3113 -1145.1062 0.0000 28383.5106 0.0000 35899.3476 0.0000 35899.3476 35899.3476 0.0000 LINE MINIMIZER BRACKET: DX 4.11367e-05 0.00125325 DU -0.0302194 28.9437 DUDX -1496.65 20.9874 46119.1 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 232.5804 2930.5889 3372.0425 2161.2588 -35.3114 -1145.2037 0.0000 28383.3622 0.0000 35899.3176 0.0000 35899.3176 35899.3176 0.0000 LINE MINIMIZER BRACKET: DX 4.11367e-06 0.00125325 DU -0.000188637 28.9437 DUDX -130.767 20.9874 46119.1 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 232.5902 2930.5808 3372.0478 2161.2745 -35.3114 -1145.2128 0.0000 28383.3484 0.0000 35899.3174 0.0000 35899.3174 35899.3174 0.0000 LINE MINIMIZER BRACKET: DX 6.45801e-07 0.00125325 DU -3.59541e-05 28.9437 DUDX -2.83619 20.9874 46119.1 LINE MINIMIZER REDUCING GRADIENT FROM 16332.6 TO 16.3326 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 243.7881 2928.5641 3385.4613 2168.3138 -35.3276 -1148.2786 0.0000 28376.5807 0.0000 35919.1019 0.0000 35919.1019 35919.1019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150477 DU 0 19.7844 DUDX -16332.6 -16332.6 42673.3 PRESSURE: 1210 0 0 0 0 0 0 0 0 0 GPRESSURE: 1210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1210 233.4397 2928.5310 3371.3812 2162.6957 -35.3162 -1146.2906 0.0000 28381.4682 0.0000 35895.9090 0.0000 35895.9090 35895.9090 0.0000 LINE MINIMIZER BRACKET: DX 0.000416833 0.00108794 DU -3.40845 23.1929 DUDX -16332.6 -16.4514 42673.3 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 233.9444 2928.1843 3371.7595 2163.1333 -35.3175 -1146.5431 0.0000 28380.9780 0.0000 35896.1390 0.0000 35896.1390 35896.1390 0.0000 LINE MINIMIZER BRACKET: DX 0.000416833 0.000108794 DU -3.40845 0.229976 DUDX -16332.6 -16.4514 4246.43 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 233.4849 2928.4929 3371.4087 2162.7382 -35.3164 -1146.3164 0.0000 28381.4192 0.0000 35895.9111 0.0000 35895.9111 35895.9111 0.0000 LINE MINIMIZER BRACKET: DX 0.000416833 1.08794e-05 DU -3.40845 0.00211302 DUDX -16332.6 -16.4514 409.775 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 233.4442 2928.5272 3371.3838 2162.7000 -35.3163 -1146.2932 0.0000 28381.4632 0.0000 35895.9089 0.0000 35895.9089 35895.9089 0.0000 LINE MINIMIZER BRACKET: DX 1.08794e-06 9.79145e-06 DU -5.69205e-05 0.00216994 DUDX -16.4514 26.1708 409.775 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 233.4434 2928.5278 3371.3834 2162.6992 -35.3163 -1146.2927 0.0000 28381.4641 0.0000 35895.9089 0.0000 35895.9089 35895.9089 0.0000 LINE MINIMIZER BRACKET: DX 1.81374e-07 9.79145e-06 DU -1.39914e-05 0.00216994 DUDX 19.0651 26.1708 409.775 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 233.4442 2928.5272 3371.3838 2162.7000 -35.3163 -1146.2932 0.0000 28381.4632 0.0000 35895.9089 0.0000 35895.9089 35895.9089 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15540 TO 15.54 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 241.4961 2929.4988 3383.9234 2169.4442 -35.3570 -1150.2245 0.0000 28374.4679 0.0000 35913.2488 0.0000 35913.2488 35913.2488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015567 DU 0 17.3399 DUDX -15540 -15540 37845.5 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 233.8780 2927.4164 3370.5720 2164.0873 -35.3285 -1147.6628 0.0000 28379.4207 0.0000 35892.3832 0.0000 35892.3832 35892.3832 0.0000 LINE MINIMIZER BRACKET: DX 0.000453377 0.00110333 DU -3.52575 20.8656 DUDX -15540 -9.8081 37845.5 LINE MINIMIZER REDUCING GRADIENT FROM 18053.5 TO 18.0535 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 243.3054 2927.8356 3382.1508 2170.6708 -35.3475 -1151.0457 0.0000 28371.9679 0.0000 35909.5372 0.0000 35909.5372 35909.5372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134452 DU 0 17.154 DUDX -18053.5 -18053.5 43618 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 234.5219 2926.2354 3369.4646 2165.5775 -35.3344 -1148.8743 0.0000 28377.2324 0.0000 35888.8231 0.0000 35888.8231 35888.8231 0.0000 LINE MINIMIZER BRACKET: DX 0.000393892 0.000950625 DU -3.56007 20.7141 DUDX -18053.5 -17.4 43618 LINE MINIMIZER REDUCING GRADIENT FROM 16863.9 TO 16.8639 PRESSURE: 1220 0 0 0 0 0 0 0 0 0 GPRESSURE: 1220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1220 243.4694 2927.7170 3383.4924 2169.3691 -35.3336 -1152.8465 0.0000 28369.1600 0.0000 35905.0277 0.0000 35905.0277 35905.0277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145865 DU 0 16.2046 DUDX -16863.9 -16863.9 39047.1 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 235.1531 2925.2638 3369.3295 2166.1981 -35.3346 -1150.2847 0.0000 28374.7940 0.0000 35885.1192 0.0000 35885.1192 35885.1192 0.0000 LINE MINIMIZER BRACKET: DX 0.000439678 0.00101897 DU -3.70386 19.9085 DUDX -16863.9 12.1583 39047.1 LINE MINIMIZER REDUCING GRADIENT FROM 17347.4 TO 17.3474 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 243.4192 2930.3647 3382.1985 2169.2452 -35.3356 -1153.3395 0.0000 28365.8831 0.0000 35902.4357 0.0000 35902.4357 35902.4357 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146752 DU 0 17.3165 DUDX -17347.4 -17347.4 40883.5 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 235.3687 2925.2271 3368.7181 2166.6342 -35.3352 -1151.4123 0.0000 28372.1367 0.0000 35881.3372 0.0000 35881.3372 35881.3372 0.0000 LINE MINIMIZER BRACKET: DX 0.00043671 0.00103081 DU -3.78203 21.0985 DUDX -17347.4 20.948 40883.5 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 235.2612 2925.1715 3368.6097 2166.5725 -35.3351 -1151.3079 0.0000 28372.4022 0.0000 35881.3742 0.0000 35881.3742 35881.3742 0.0000 LINE MINIMIZER BRACKET: DX 4.3671e-05 0.00103081 DU -0.0369661 21.0985 DUDX -1714.29 20.948 40883.5 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 235.3571 2925.2209 3368.7056 2166.6278 -35.3352 -1151.4020 0.0000 28372.1633 0.0000 35881.3375 0.0000 35881.3375 35881.3375 0.0000 LINE MINIMIZER BRACKET: DX 4.3671e-06 0.00103081 DU -0.000281763 21.0985 DUDX -152.561 20.948 40883.5 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 235.3672 2925.2263 3368.7166 2166.6334 -35.3352 -1151.4111 0.0000 28372.1400 0.0000 35881.3372 0.0000 35881.3372 35881.3372 0.0000 LINE MINIMIZER BRACKET: DX 3.83191e-06 5.35186e-07 DU -0.000299274 1.7511e-05 DUDX -152.561 -0.315373 20.948 LINE MINIMIZER REDUCING GRADIENT FROM 16301.4 TO 16.3014 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 245.4281 2926.4489 3383.2657 2179.8122 -35.3367 -1155.4104 0.0000 28362.0104 0.0000 35906.2183 0.0000 35906.2183 35906.2183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166221 DU 0 24.8811 DUDX -16301.4 -16301.4 46120.2 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 235.3530 2923.9640 3367.5354 2169.4860 -35.3360 -1152.6804 0.0000 28369.4938 0.0000 35877.8158 0.0000 35877.8158 35877.8158 0.0000 LINE MINIMIZER BRACKET: DX 0.000433264 0.00122895 DU -3.52138 28.4025 DUDX -16301.4 38.1205 46120.2 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 235.2707 2924.0400 3367.4948 2169.1823 -35.3359 -1152.5606 0.0000 28369.7582 0.0000 35877.8495 0.0000 35877.8495 35877.8495 0.0000 LINE MINIMIZER BRACKET: DX 4.33264e-05 0.00122895 DU -0.0336783 28.4025 DUDX -1593.59 38.1205 46120.2 PRESSURE: 1230 0 0 0 0 0 0 0 0 0 GPRESSURE: 1230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1230 235.3439 2923.9711 3367.5297 2169.4555 -35.3360 -1152.6685 0.0000 28369.5202 0.0000 35877.8160 0.0000 35877.8160 35877.8160 0.0000 LINE MINIMIZER BRACKET: DX 4.33264e-06 0.00122895 DU -0.000139736 28.4025 DUDX -125.028 38.1205 46120.2 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 235.3505 2923.9659 3367.5338 2169.4778 -35.3360 -1152.6772 0.0000 28369.5009 0.0000 35877.8158 0.0000 35877.8158 35877.8158 0.0000 LINE MINIMIZER BRACKET: DX 3.15915e-06 1.17349e-06 DU -0.00020563 6.58934e-05 DUDX -125.028 -6.06735 38.1205 LINE MINIMIZER REDUCING GRADIENT FROM 16564.6 TO 16.5646 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 245.1358 2936.8100 3396.8622 2169.6879 -35.3359 -1154.3111 0.0000 28358.0811 0.0000 35916.9299 0.0000 35916.9299 35916.9299 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176678 DU 0 39.1141 DUDX -16564.6 -16564.6 60777.2 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 234.8880 2925.0627 3367.3403 2168.9340 -35.3364 -1153.2612 0.0000 28367.0511 0.0000 35874.6786 0.0000 35874.6786 35874.6786 0.0000 LINE MINIMIZER BRACKET: DX 0.000378083 0.0013887 DU -3.13717 42.2513 DUDX -16564.6 -14.6125 60777.2 LINE MINIMIZER REDUCING GRADIENT FROM 18118 TO 18.118 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 246.0844 2936.7048 3397.8783 2175.0715 -35.3284 -1155.3655 0.0000 28354.0743 0.0000 35919.1194 0.0000 35919.1194 35919.1194 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175741 DU 0 44.4408 DUDX -18118 -18118 68201.7 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 234.5309 2925.5061 3366.8850 2169.4361 -35.3351 -1153.9754 0.0000 28364.3356 0.0000 35871.3832 0.0000 35871.3832 35871.3832 0.0000 LINE MINIMIZER BRACKET: DX 0.000366782 0.00139063 DU -3.29539 47.7362 DUDX -18118 131.988 68201.7 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 234.5028 2925.4146 3366.7657 2169.3674 -35.3353 -1153.9104 0.0000 28364.6070 0.0000 35871.4118 0.0000 35871.4118 35871.4118 0.0000 LINE MINIMIZER BRACKET: DX 3.66782e-05 0.00139063 DU -0.0285669 47.7362 DUDX -1688.23 131.988 68201.7 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 234.5275 2925.4965 3366.8715 2169.4290 -35.3351 -1153.9690 0.0000 28364.3627 0.0000 35871.3831 0.0000 35871.3831 35871.3831 0.0000 LINE MINIMIZER BRACKET: DX 3.30104e-05 3.66782e-06 DU -0.0286669 0.000100045 DUDX -1688.23 -49.9825 131.988 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 234.5286 2925.4996 3366.8758 2169.4313 -35.3351 -1153.9710 0.0000 28364.3539 0.0000 35871.3830 0.0000 35871.3830 35871.3830 0.0000 LINE MINIMIZER BRACKET: DX 1.18645e-06 2.48137e-06 DU -9.25637e-05 0.000192608 DUDX -49.9825 8.88185 131.988 LINE MINIMIZER REDUCING GRADIENT FROM 16569.4 TO 16.5694 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 252.3508 2942.0171 3399.6510 2177.1216 -35.3712 -1154.5078 0.0000 28349.1735 0.0000 35930.4350 0.0000 35930.4350 35930.4350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214622 DU 0 59.052 DUDX -16569.4 -16569.4 71621.5 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 234.4648 2926.2396 3365.6129 2169.9649 -35.3424 -1154.3983 0.0000 28361.4925 0.0000 35868.0339 0.0000 35868.0339 35868.0339 0.0000 LINE MINIMIZER BRACKET: DX 0.00040334 0.00174288 DU -3.34909 62.4011 DUDX -16569.4 -28.2527 71621.5 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 234.9262 2926.8978 3366.1287 2170.3254 -35.3455 -1154.5368 0.0000 28360.2573 0.0000 35868.6532 0.0000 35868.6532 35868.6532 0.0000 LINE MINIMIZER BRACKET: DX 0.00040334 0.000174288 DU -3.34909 0.619301 DUDX -16569.4 -28.2527 7135.01 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 234.4976 2926.2962 3365.6356 2169.9974 -35.3427 -1154.4134 0.0000 28361.3689 0.0000 35868.0397 0.0000 35868.0397 35868.0397 0.0000 LINE MINIMIZER BRACKET: DX 0.00040334 1.74288e-05 DU -3.34909 0.00577425 DUDX -16569.4 -28.2527 687.726 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 234.4679 2926.2452 3365.6149 2169.9682 -35.3425 -1154.3999 0.0000 28361.4801 0.0000 35868.0339 0.0000 35868.0339 35868.0339 0.0000 LINE MINIMIZER BRACKET: DX 1.74288e-06 1.56859e-05 DU -1.92198e-05 0.00579347 DUDX -28.2527 43.3407 687.726 LINE MINIMIZER REDUCING GRADIENT FROM 16178 TO 16.178 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 255.2734 2940.9281 3406.3420 2172.3605 -35.3355 -1154.8377 0.0000 28345.2781 0.0000 35930.0090 0.0000 35930.0090 35930.0090 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223022 DU 0 61.9751 DUDX -16178 -16178 71673.2 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 234.9153 2926.5574 3365.4057 2169.5111 -35.3417 -1154.8192 0.0000 28358.4900 0.0000 35864.7187 0.0000 35864.7187 35864.7187 0.0000 LINE MINIMIZER BRACKET: DX 0.000410315 0.0018199 DU -3.31518 65.2903 DUDX -16178 17.7278 71673.2 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 234.8019 2926.4778 3365.2701 2169.5385 -35.3418 -1154.7841 0.0000 28358.7889 0.0000 35864.7512 0.0000 35864.7512 35864.7512 0.0000 LINE MINIMIZER BRACKET: DX 4.10315e-05 0.0018199 DU -0.0325181 65.2903 DUDX -1601.52 17.7278 71673.2 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 234.9033 2926.5490 3365.3906 2169.5137 -35.3418 -1154.8157 0.0000 28358.5200 0.0000 35864.7190 0.0000 35864.7190 35864.7190 0.0000 LINE MINIMIZER BRACKET: DX 4.10315e-06 0.0018199 DU -0.000340495 65.2903 DUDX -144.191 17.7278 71673.2 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 234.9141 2926.5566 3365.4042 2169.5114 -35.3417 -1154.8188 0.0000 28358.4931 0.0000 35864.7187 0.0000 35864.7187 35864.7187 0.0000 LINE MINIMIZER BRACKET: DX 4.10315e-07 0.0018199 DU -3.29095e-05 65.2903 DUDX 1.53579 17.7278 71673.2 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 234.9153 2926.5574 3365.4057 2169.5111 -35.3417 -1154.8192 0.0000 28358.4900 0.0000 35864.7187 0.0000 35864.7187 35864.7187 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16082.1 TO 16.0821 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1250 255.5349 2934.2404 3407.0991 2176.6436 -35.3161 -1156.2592 0.0000 28341.7204 0.0000 35923.6631 0.0000 35923.6631 35923.6631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222781 DU 0 58.9444 DUDX -16082.1 -16082.1 68875.2 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 235.6997 2925.6446 3365.4076 2170.0350 -35.3375 -1155.4207 0.0000 28355.3104 0.0000 35861.3392 0.0000 35861.3392 35861.3392 0.0000 LINE MINIMIZER BRACKET: DX 0.000421102 0.0018067 DU -3.37953 62.3239 DUDX -16082.1 28.1362 68875.2 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 235.5561 2925.6863 3365.2414 2169.9652 -35.3379 -1155.3674 0.0000 28355.6282 0.0000 35861.3719 0.0000 35861.3719 35861.3719 0.0000 LINE MINIMIZER BRACKET: DX 4.21102e-05 0.0018067 DU -0.0327562 62.3239 DUDX -1582.13 28.1362 68875.2 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 235.6847 2925.6483 3365.3893 2170.0278 -35.3375 -1155.4154 0.0000 28355.3421 0.0000 35861.3393 0.0000 35861.3393 35861.3393 0.0000 LINE MINIMIZER BRACKET: DX 4.21102e-06 0.0018067 DU -0.000154123 62.3239 DUDX -132.882 28.1362 68875.2 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 235.6964 2925.6454 3365.4036 2170.0334 -35.3375 -1155.4195 0.0000 28355.3173 0.0000 35861.3391 0.0000 35861.3391 35861.3391 0.0000 LINE MINIMIZER BRACKET: DX 3.2959e-06 9.15118e-07 DU -0.000187686 3.35635e-05 DUDX -132.882 -6.85535 28.1362 LINE MINIMIZER REDUCING GRADIENT FROM 17866.4 TO 17.8664 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 257.8045 2941.3429 3391.4174 2168.3711 -35.3264 -1153.5876 0.0000 28338.1391 0.0000 35908.1610 0.0000 35908.1610 35908.1610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199784 DU 0 46.8218 DUDX -17866.4 -17866.4 64834 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 236.5856 2926.3867 3364.6162 2168.9870 -35.3357 -1155.3597 0.0000 28351.5905 0.0000 35857.4707 0.0000 35857.4707 35857.4707 0.0000 LINE MINIMIZER BRACKET: DX 0.000432108 0.00156574 DU -3.86845 50.6903 DUDX -17866.4 -32.5708 64834 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 237.4365 2927.0165 3365.2035 2168.7016 -35.3350 -1155.2927 0.0000 28350.2418 0.0000 35857.9722 0.0000 35857.9722 35857.9722 0.0000 LINE MINIMIZER BRACKET: DX 0.000432108 0.000156574 DU -3.86845 0.501473 DUDX -17866.4 -32.5708 6437.9 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 236.6581 2926.4410 3364.6540 2168.9563 -35.3357 -1155.3541 0.0000 28351.4556 0.0000 35857.4753 0.0000 35857.4753 35857.4753 0.0000 LINE MINIMIZER BRACKET: DX 0.000432108 1.56574e-05 DU -3.86845 0.00456905 DUDX -17866.4 -32.5708 614.282 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 236.5927 2926.3921 3364.6197 2168.9839 -35.3357 -1155.3591 0.0000 28351.5771 0.0000 35857.4707 0.0000 35857.4707 35857.4707 0.0000 LINE MINIMIZER BRACKET: DX 0.000432108 1.56574e-06 DU -3.86845 5.2336e-06 DUDX -17866.4 -32.5708 32.1125 LINE MINIMIZER REDUCING GRADIENT FROM 15881.7 TO 15.8817 PRESSURE: 1260 0 0 0 0 0 0 0 0 0 GPRESSURE: 1260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1260 252.8299 2935.4240 3399.5355 2180.8098 -35.3178 -1155.8798 0.0000 28334.4548 0.0000 35911.8564 0.0000 35911.8564 35911.8564 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217286 DU 0 54.3857 DUDX -15881.7 -15881.7 65874.5 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 236.9713 2925.8845 3363.6894 2170.4242 -35.3328 -1155.7558 0.0000 28348.2438 0.0000 35854.1248 0.0000 35854.1248 35854.1248 0.0000 LINE MINIMIZER BRACKET: DX 0.000421752 0.00175111 DU -3.3459 57.7316 DUDX -15881.7 13.7371 65874.5 LINE MINIMIZER REDUCING GRADIENT FROM 18384.8 TO 18.3848 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 251.0312 2937.0047 3383.4701 2174.6255 -35.3250 -1154.7903 0.0000 28331.3214 0.0000 35887.3376 0.0000 35887.3376 35887.3376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183288 DU 0 33.2128 DUDX -18384.8 -18384.8 54647.5 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 237.1121 2926.1654 3362.9888 2170.8011 -35.3316 -1155.8263 0.0000 28343.9708 0.0000 35849.8803 0.0000 35849.8803 35849.8803 0.0000 LINE MINIMIZER BRACKET: DX 0.000461537 0.00137134 DU -4.24447 37.4573 DUDX -18384.8 -6.76297 54647.5 LINE MINIMIZER REDUCING GRADIENT FROM 18344 TO 18.344 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 252.0942 2932.0025 3390.3113 2178.8802 -35.3172 -1156.8916 0.0000 28327.0685 0.0000 35888.1479 0.0000 35888.1479 35888.1479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179997 DU 0 38.2676 DUDX -18344 -18344 60766.4 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 237.5927 2925.3712 3362.7620 2171.9460 -35.3289 -1156.3237 0.0000 28340.0451 0.0000 35846.0645 0.0000 35846.0645 35846.0645 0.0000 LINE MINIMIZER BRACKET: DX 0.000416861 0.00138311 DU -3.81587 42.0834 DUDX -18344 30.6504 60766.4 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 237.4637 2925.3925 3362.6058 2171.8118 -35.3292 -1156.2806 0.0000 28340.4373 0.0000 35846.1014 0.0000 35846.1014 35846.1014 0.0000 LINE MINIMIZER BRACKET: DX 4.16861e-05 0.00138311 DU -0.0369335 42.0834 DUDX -1805.3 30.6504 60766.4 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 237.5790 2925.3728 3362.7446 2171.9324 -35.3289 -1156.3194 0.0000 28340.0843 0.0000 35846.0647 0.0000 35846.0647 35846.0647 0.0000 LINE MINIMIZER BRACKET: DX 4.16861e-06 0.00138311 DU -0.000247764 42.0834 DUDX -152.929 30.6504 60766.4 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 237.5903 2925.3715 3362.7590 2171.9437 -35.3289 -1156.3229 0.0000 28340.0517 0.0000 35846.0645 0.0000 35846.0645 35846.0645 0.0000 LINE MINIMIZER BRACKET: DX 7.09153e-07 0.00138311 DU -6.22219e-06 42.0834 DUDX -0.579383 30.6504 60766.4 LINE MINIMIZER REDUCING GRADIENT FROM 18300.1 TO 18.3001 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 258.7885 2934.6957 3388.5111 2176.2141 -35.3350 -1155.9624 0.0000 28323.1664 0.0000 35890.0785 0.0000 35890.0785 35890.0785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176763 DU 0 44.0141 DUDX -18300.1 -18300.1 68023.1 PRESSURE: 1270 0 0 0 0 0 0 0 0 0 GPRESSURE: 1270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1270 238.5866 2925.4426 3361.7265 2172.2043 -35.3308 -1156.4546 0.0000 28336.4640 0.0000 35842.6385 0.0000 35842.6385 35842.6385 0.0000 LINE MINIMIZER BRACKET: DX 0.000374396 0.00139324 DU -3.42598 47.44 DUDX -18300.1 4.16481 68023.1 LINE MINIMIZER REDUCING GRADIENT FROM 17122.1 TO 17.1221 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 253.5619 2925.9715 3388.7875 2181.1840 -35.3512 -1157.3017 0.0000 28319.4910 0.0000 35876.3431 0.0000 35876.3431 35876.3431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184944 DU 0 33.7046 DUDX -17122.1 -17122.1 53255.4 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 239.7280 2924.1207 3361.1097 2173.7124 -35.3364 -1156.8469 0.0000 28332.3405 0.0000 35838.8279 0.0000 35838.8279 35838.8279 0.0000 LINE MINIMIZER BRACKET: DX 0.000447944 0.0014015 DU -3.81053 37.5151 DUDX -17122.1 93.1757 53255.4 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 239.5424 2924.2113 3360.9625 2173.5423 -35.3359 -1156.8129 0.0000 28332.7525 0.0000 35838.8622 0.0000 35838.8622 35838.8622 0.0000 LINE MINIMIZER BRACKET: DX 4.47944e-05 0.0014015 DU -0.0342127 37.5151 DUDX -1623.92 93.1757 53255.4 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 239.7087 2924.1294 3361.0929 2173.6952 -35.3364 -1156.8435 0.0000 28332.3818 0.0000 35838.8279 0.0000 35838.8279 35838.8279 0.0000 LINE MINIMIZER BRACKET: DX 4.03149e-05 4.47944e-06 DU -0.0342179 5.21801e-06 DUDX -1623.92 -78.4884 93.1757 LINE MINIMIZER REDUCING GRADIENT FROM 26984.6 TO 26.9846 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 243.8523 2922.4219 3368.4006 2178.4290 -35.3645 -1158.0052 0.0000 28315.2904 0.0000 35835.0245 0.0000 35835.0245 35835.0245 0.0000 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 260.4695 2930.1919 3407.2946 2186.2626 -35.3853 -1157.4865 0.0000 28298.3321 0.0000 35889.6789 0.0000 35889.6789 35889.6789 0.0000 LINE MINIMIZER BRACKET: DX 0.00121679 0.00121679 DU -3.80347 54.6545 DUDX -26984.6 20834.6 69066.1 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 240.5373 2922.0033 3361.3348 2175.9878 -35.3532 -1157.6921 0.0000 28322.7052 0.0000 35829.5232 0.0000 35829.5232 35829.5232 0.0000 LINE MINIMIZER BRACKET: DX 0.000687764 0.000529024 DU -9.30475 5.50128 DUDX -26984.6 -26.2258 20834.6 LINE MINIMIZER REDUCING GRADIENT FROM 63657.9 TO 63.6579 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 244.5789 2917.0687 3382.2721 2188.1341 -35.3667 -1158.5087 0.0000 28305.5586 0.0000 35843.7371 0.0000 35843.7371 35843.7371 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000806086 DU 0 14.2139 DUDX -63657.9 -63657.9 97590.4 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 240.3571 2918.9116 3358.0690 2179.8350 -35.3593 -1158.2210 0.0000 28315.9751 0.0000 35819.5675 0.0000 35819.5675 35819.5675 0.0000 LINE MINIMIZER BRACKET: DX 0.000315617 0.000490469 DU -9.95574 24.1696 DUDX -63657.9 420.514 97590.4 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 240.2735 2919.1539 3357.7210 2179.3977 -35.3588 -1158.1799 0.0000 28316.6472 0.0000 35819.6546 0.0000 35819.6546 35819.6546 0.0000 LINE MINIMIZER BRACKET: DX 3.15617e-05 0.000490469 DU -0.0871296 24.1696 DUDX -5941.08 420.514 97590.4 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 240.3477 2918.9352 3358.0275 2179.7908 -35.3593 -1158.2170 0.0000 28316.0423 0.0000 35819.5671 0.0000 35819.5671 35819.5671 0.0000 LINE MINIMIZER BRACKET: DX 2.84055e-05 3.15617e-06 DU -0.0874498 0.00032028 DUDX -5941.08 -215.1 420.514 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 240.3509 2918.9272 3358.0414 2179.8058 -35.3593 -1158.2184 0.0000 28316.0195 0.0000 35819.5670 0.0000 35819.5670 35819.5670 0.0000 LINE MINIMIZER BRACKET: DX 1.07224e-06 2.08393e-06 DU -0.0001085 0.00042878 DUDX -215.1 0.849892 420.514 LINE MINIMIZER REDUCING GRADIENT FROM 47417.6 TO 47.4176 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 247.3576 2916.3352 3380.6526 2189.1725 -35.4015 -1158.5828 0.0000 28298.8160 0.0000 35838.3496 0.0000 35838.3496 35838.3496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107482 DU 0 18.7826 DUDX -47417.6 -47417.6 82614.1 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 240.1153 2916.6179 3355.3799 2182.2986 -35.3757 -1158.5578 0.0000 28309.7176 0.0000 35810.1957 0.0000 35810.1957 35810.1957 0.0000 LINE MINIMIZER BRACKET: DX 0.000392691 0.000682132 DU -9.3713 28.1539 DUDX -47417.6 -144.068 82614.1 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 240.4022 2916.3765 3356.1962 2182.8403 -35.3784 -1158.5931 0.0000 28308.6249 0.0000 35810.4685 0.0000 35810.4685 35810.4685 0.0000 LINE MINIMIZER BRACKET: DX 0.000392691 6.82132e-05 DU -9.3713 0.272784 DUDX -47417.6 -144.068 8141.03 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 240.1396 2916.5916 3355.4444 2182.3513 -35.3760 -1158.5617 0.0000 28309.6083 0.0000 35810.1976 0.0000 35810.1976 35810.1976 0.0000 LINE MINIMIZER BRACKET: DX 0.000392691 6.82132e-06 DU -9.3713 0.00184832 DUDX -47417.6 -144.068 684.131 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 240.1194 2916.6133 3355.3908 2182.3077 -35.3758 -1158.5585 0.0000 28309.6987 0.0000 35810.1957 0.0000 35810.1957 35810.1957 0.0000 LINE MINIMIZER BRACKET: DX 1.18393e-06 5.63739e-06 DU -5.71201e-05 0.00190544 DUDX -144.068 -0.329938 684.131 LINE MINIMIZER REDUCING GRADIENT FROM 46135.5 TO 46.1355 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 244.3263 2910.9825 3376.1727 2186.8346 -35.4058 -1159.8370 0.0000 28292.2953 0.0000 35815.3685 0.0000 35815.3685 35815.3685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109898 DU 0 5.17287 DUDX -46135.5 -46135.5 54652.6 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 240.0897 2912.5515 3355.5766 2183.5235 -35.3904 -1159.3397 0.0000 28301.7840 0.0000 35798.7952 0.0000 35798.7952 35798.7952 0.0000 LINE MINIMIZER BRACKET: DX 0.000498621 0.000600364 DU -11.4005 16.5733 DUDX -46135.5 260.11 54652.6 PRESSURE: 1290 0 0 0 0 0 0 0 0 0 GPRESSURE: 1290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1290 239.9480 2912.8454 3354.8554 2183.3392 -35.3890 -1159.2763 0.0000 28302.5741 0.0000 35798.8967 0.0000 35798.8967 35798.8967 0.0000 LINE MINIMIZER BRACKET: DX 4.98621e-05 0.000600364 DU -0.101536 16.5733 DUDX -4335.52 260.11 54652.6 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 240.0740 2912.5798 3355.4976 2183.5044 -35.3903 -1159.3335 0.0000 28301.8630 0.0000 35798.7951 0.0000 35798.7951 35798.7951 0.0000 LINE MINIMIZER BRACKET: DX 4.48759e-05 4.98621e-06 DU -0.101674 0.000137611 DUDX -4335.52 -198.949 260.11 LINE MINIMIZER REDUCING GRADIENT FROM 68717.7 TO 68.7177 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 244.6837 2909.3638 3365.4496 2188.0817 -35.4292 -1161.1389 0.0000 28284.3809 0.0000 35795.3917 0.0000 35795.3917 35795.3917 0.0000 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 265.0559 2918.2993 3434.9076 2197.9878 -35.4599 -1161.2854 0.0000 28267.0574 0.0000 35886.5626 0.0000 35886.5626 35886.5626 0.0000 LINE MINIMIZER BRACKET: DX 0.000739876 0.000739876 DU -3.40335 91.1709 DUDX -68717.7 59715.7 186168 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 240.6017 2909.3536 3353.3112 2185.2895 -35.4121 -1160.4934 0.0000 28292.4774 0.0000 35785.1277 0.0000 35785.1277 35785.1277 0.0000 LINE MINIMIZER BRACKET: DX 0.000396396 0.00034348 DU -13.6673 10.264 DUDX -68717.7 -24.4387 59715.7 LINE MINIMIZER REDUCING GRADIENT FROM 55831.4 TO 55.8314 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 246.2718 2910.3108 3369.8430 2191.0281 -35.4291 -1162.7009 0.0000 28274.7846 0.0000 35794.1083 0.0000 35794.1083 35794.1083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000910178 DU 0 8.98053 DUDX -55831.4 -55831.4 74290.2 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 240.7229 2908.2718 3350.6962 2186.8611 -35.4204 -1161.6272 0.0000 28284.9401 0.0000 35774.4446 0.0000 35774.4446 35774.4446 0.0000 LINE MINIMIZER BRACKET: DX 0.000386742 0.000523436 DU -10.6831 19.6637 DUDX -55831.4 392.666 74290.2 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 240.5593 2908.2814 3350.3038 2186.6461 -35.4196 -1161.5265 0.0000 28285.6924 0.0000 35774.5369 0.0000 35774.5369 35774.5369 0.0000 LINE MINIMIZER BRACKET: DX 3.86742e-05 0.000523436 DU -0.0922532 19.6637 DUDX -5173.22 392.666 74290.2 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 240.7050 2908.2718 3350.6505 2186.8391 -35.4203 -1161.6172 0.0000 28285.0153 0.0000 35774.4441 0.0000 35774.4441 35774.4441 0.0000 LINE MINIMIZER BRACKET: DX 3.48068e-05 3.86742e-06 DU -0.092748 0.000494813 DUDX -5173.22 -163.29 392.666 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 240.7100 2908.2717 3350.6631 2186.8452 -35.4203 -1161.6200 0.0000 28284.9942 0.0000 35774.4440 0.0000 35774.4440 35774.4440 0.0000 LINE MINIMIZER BRACKET: DX 1.0842e-06 2.78322e-06 DU -0.000139415 0.000634228 DUDX -163.29 -7.41849 392.666 LINE MINIMIZER REDUCING GRADIENT FROM 50178.6 TO 50.1786 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1300 242.8398 2914.1605 3375.0371 2185.0701 -35.4638 -1162.2326 0.0000 28267.0153 0.0000 35786.4263 0.0000 35786.4263 35786.4263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101981 DU 0 11.9824 DUDX -50178.6 -50178.6 73523.2 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 239.5461 2909.2892 3349.7319 2185.2974 -35.4390 -1162.0657 0.0000 28277.6903 0.0000 35764.0503 0.0000 35764.0503 35764.0503 0.0000 LINE MINIMIZER BRACKET: DX 0.000413159 0.000606647 DU -10.3937 22.3761 DUDX -50178.6 11.4928 73523.2 LINE MINIMIZER REDUCING GRADIENT FROM 60434.7 TO 60.4347 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 243.3879 2907.4222 3360.6623 2189.0786 -35.4789 -1164.6702 0.0000 28259.3956 0.0000 35759.7976 0.0000 35759.7976 35759.7976 0.0000 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 266.4546 2917.5819 3425.6968 2197.9417 -35.5095 -1165.5315 0.0000 28241.2716 0.0000 35847.9055 0.0000 35847.9055 35847.9055 0.0000 LINE MINIMIZER BRACKET: DX 0.000851962 0.000851962 DU -4.2527 88.108 DUDX -60434.7 49867.8 156349 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 239.2797 2906.7887 3348.7470 2186.7282 -35.4619 -1163.6905 0.0000 28267.6900 0.0000 35750.0812 0.0000 35750.0812 35750.0812 0.0000 LINE MINIMIZER BRACKET: DX 0.000464741 0.000387221 DU -13.969 9.71634 DUDX -60434.7 179.408 49867.8 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 239.0515 2906.8789 3348.0870 2186.5168 -35.4597 -1163.5497 0.0000 28268.6878 0.0000 35750.2126 0.0000 35750.2126 35750.2126 0.0000 LINE MINIMIZER BRACKET: DX 4.64741e-05 0.000387221 DU -0.131402 9.71634 DUDX -5838.77 179.408 49867.8 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 239.2543 2906.7961 3348.6735 2186.7064 -35.4617 -1163.6767 0.0000 28267.7898 0.0000 35750.0818 0.0000 35750.0818 35750.0818 0.0000 LINE MINIMIZER BRACKET: DX 4.64741e-06 0.000387221 DU -0.000574856 9.71634 DUDX -421.905 179.408 49867.8 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 239.2721 2906.7909 3348.7251 2186.7217 -35.4618 -1163.6864 0.0000 28267.7196 0.0000 35750.0811 0.0000 35750.0811 35750.0811 0.0000 LINE MINIMIZER BRACKET: DX 3.27199e-06 1.37542e-06 DU -0.000690288 0.000115432 DUDX -421.905 1.45927 179.408 LINE MINIMIZER REDUCING GRADIENT FROM 61116.7 TO 61.1167 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 242.4253 2915.2410 3368.4395 2180.9871 -35.5177 -1163.6473 0.0000 28249.2625 0.0000 35757.1904 0.0000 35757.1904 35757.1904 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849351 DU 0 7.10932 DUDX -61116.7 -61116.7 78052.1 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 238.8688 2909.0982 3347.1338 2183.3140 -35.4876 -1163.8877 0.0000 28259.5814 0.0000 35738.6210 0.0000 35738.6210 35738.6210 0.0000 LINE MINIMIZER BRACKET: DX 0.00037352 0.000475831 DU -11.4601 18.5694 DUDX -61116.7 -72.462 78052.1 PRESSURE: 1310 0 0 0 0 0 0 0 0 0 GPRESSURE: 1310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1310 239.0188 2909.5510 3348.0869 2182.9798 -35.4907 -1163.8891 0.0000 28258.5471 0.0000 35738.8038 0.0000 35738.8038 35738.8038 0.0000 LINE MINIMIZER BRACKET: DX 0.00037352 4.75831e-05 DU -11.4601 0.182733 DUDX -61116.7 -72.462 7753.07 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 238.8817 2909.1419 3347.2173 2183.2796 -35.4879 -1163.8881 0.0000 28259.4780 0.0000 35738.6225 0.0000 35738.6225 35738.6225 0.0000 LINE MINIMIZER BRACKET: DX 0.00037352 4.75831e-06 DU -11.4601 0.00148972 DUDX -61116.7 -72.462 710.023 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 238.8700 2909.1026 3347.1421 2183.3106 -35.4876 -1163.8877 0.0000 28259.5712 0.0000 35738.6211 0.0000 35738.6211 35738.6211 0.0000 LINE MINIMIZER BRACKET: DX 0.00037352 4.75831e-07 DU -11.4601 7.14119e-05 DUDX -61116.7 -72.462 5.78465 LINE MINIMIZER REDUCING GRADIENT FROM 54004.2 TO 54.0042 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 245.4211 2904.2929 3362.3737 2189.7246 -35.5158 -1166.1153 0.0000 28240.8817 0.0000 35741.0629 0.0000 35741.0629 35741.0629 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000957145 DU 0 2.44184 DUDX -54004.2 -54004.2 58218.8 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 239.5672 2905.3789 3345.8387 2185.6378 -35.5022 -1165.1708 0.0000 28250.6265 0.0000 35726.3760 0.0000 35726.3760 35726.3760 0.0000 LINE MINIMIZER BRACKET: DX 0.000456984 0.00050016 DU -12.2451 14.6869 DUDX -54004.2 245.993 58218.8 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 239.2980 2905.6341 3345.2529 2185.3445 -35.5008 -1165.0602 0.0000 28251.5192 0.0000 35726.4876 0.0000 35726.4876 35726.4876 0.0000 LINE MINIMIZER BRACKET: DX 4.56984e-05 0.00050016 DU -0.111557 14.6869 DUDX -5128.73 245.993 58218.8 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 239.5383 2905.4032 3345.7731 2185.6079 -35.5021 -1165.1599 0.0000 28250.7157 0.0000 35726.3762 0.0000 35726.3762 35726.3762 0.0000 LINE MINIMIZER BRACKET: DX 4.56984e-06 0.00050016 DU -0.000130425 14.6869 DUDX -290.912 245.993 58218.8 LINE MINIMIZER REDUCING GRADIENT FROM 61607 TO 61.607 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 247.1169 2910.6506 3364.7036 2179.2341 -35.5448 -1165.8506 0.0000 28231.9311 0.0000 35732.2410 0.0000 35732.2410 35732.2410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000842717 DU 0 5.86483 DUDX -61607 -61607 75576 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 240.8444 2906.3462 3344.5226 2181.9195 -35.5224 -1165.6887 0.0000 28242.2551 0.0000 35714.6767 0.0000 35714.6767 35714.6767 0.0000 LINE MINIMIZER BRACKET: DX 0.000378591 0.000464126 DU -11.6995 17.5643 DUDX -61607 -23.8573 75576 LINE MINIMIZER REDUCING GRADIENT FROM 56079.1 TO 56.0791 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 245.8837 2909.3411 3360.9990 2179.8606 -35.5671 -1167.7399 0.0000 28223.1856 0.0000 35715.9631 0.0000 35715.9631 35715.9631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000927566 DU 0 1.28644 DUDX -56079.1 -56079.1 58194.1 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 241.2231 2906.3538 3343.9063 2180.1060 -35.5454 -1166.9188 0.0000 28232.9279 0.0000 35702.0531 0.0000 35702.0531 35702.0531 0.0000 LINE MINIMIZER BRACKET: DX 0.00045259 0.000474976 DU -12.6235 13.91 DUDX -56079.1 179.161 58194.1 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 241.0072 2906.2287 3343.2171 2180.2180 -35.5432 -1166.8151 0.0000 28233.8587 0.0000 35702.1714 0.0000 35702.1714 35702.1714 0.0000 LINE MINIMIZER BRACKET: DX 4.5259e-05 0.000474976 DU -0.118347 13.91 DUDX -5409.33 179.161 58194.1 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 241.1997 2906.3401 3343.8300 2180.1165 -35.5451 -1166.9086 0.0000 28233.0211 0.0000 35702.0536 0.0000 35702.0536 35702.0536 0.0000 LINE MINIMIZER BRACKET: DX 4.5259e-06 0.000474976 DU -0.000529414 13.91 DUDX -379.239 179.161 58194.1 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 241.2160 2906.3497 3343.8831 2180.1092 -35.5453 -1166.9157 0.0000 28232.9562 0.0000 35702.0531 0.0000 35702.0531 35702.0531 0.0000 LINE MINIMIZER BRACKET: DX 3.15682e-06 1.36908e-06 DU -0.00057027 4.08554e-05 DUDX -379.239 10.2566 179.161 LINE MINIMIZER REDUCING GRADIENT FROM 60131.6 TO 60.1316 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 246.7433 2914.3341 3360.3142 2177.5945 -35.5886 -1167.7476 0.0000 28213.4611 0.0000 35709.1111 0.0000 35709.1111 35709.1111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000875328 DU 0 7.05808 DUDX -60131.6 -60131.6 76477.6 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 241.1550 2908.3913 3341.3903 2178.2165 -35.5657 -1167.5313 0.0000 28224.3382 0.0000 35690.3943 0.0000 35690.3943 35690.3943 0.0000 LINE MINIMIZER BRACKET: DX 0.000385915 0.000489413 DU -11.6588 18.7169 DUDX -60131.6 -80.4756 76477.6 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 241.4283 2908.8168 3342.1705 2178.0646 -35.5681 -1167.5817 0.0000 28223.2478 0.0000 35690.5780 0.0000 35690.5780 35690.5780 0.0000 LINE MINIMIZER BRACKET: DX 0.000385915 4.89413e-05 DU -11.6588 0.18378 DUDX -60131.6 -80.4756 7592.23 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 241.1794 2908.4322 3341.4571 2178.2004 -35.5659 -1167.5366 0.0000 28224.2291 0.0000 35690.3957 0.0000 35690.3957 35690.3957 0.0000 LINE MINIMIZER BRACKET: DX 0.000385915 4.89413e-06 DU -11.6588 0.00148813 DUDX -60131.6 -80.4756 686.776 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 241.1575 2908.3956 3341.3972 2178.2148 -35.5657 -1167.5318 0.0000 28224.3268 0.0000 35690.3943 0.0000 35690.3943 35690.3943 0.0000 LINE MINIMIZER BRACKET: DX 0.000385915 5.12116e-07 DU -11.6588 1.50628e-05 DUDX -60131.6 -80.4756 -0.191903 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 241.1550 2908.3913 3341.3903 2178.2165 -35.5657 -1167.5313 0.0000 28224.3382 0.0000 35690.3943 0.0000 35690.3943 35690.3943 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 55123 TO 55.123 PRESSURE: 1330 0 0 0 0 0 0 0 0 0 GPRESSURE: 1330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1330 245.9886 2915.0208 3365.3352 2177.3471 -35.5761 -1167.9988 0.0000 28204.1920 0.0000 35704.3089 0.0000 35704.3089 35704.3089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00097239 DU 0 13.9146 DUDX -55123 -55123 82565.6 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 240.6319 2909.3797 3340.1269 2176.9302 -35.5711 -1167.9631 0.0000 28216.3176 0.0000 35679.8521 0.0000 35679.8521 35679.8521 0.0000 LINE MINIMIZER BRACKET: DX 0.000385993 0.000586397 DU -10.5421 24.4568 DUDX -55123 370.757 82565.6 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 240.5400 2909.1839 3339.6038 2177.0030 -35.5706 -1167.9342 0.0000 28217.1183 0.0000 35679.9442 0.0000 35679.9442 35679.9442 0.0000 LINE MINIMIZER BRACKET: DX 3.85993e-05 0.000586397 DU -0.0920414 24.4568 DUDX -5137.17 370.757 82565.6 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 240.6213 2909.3591 3340.0682 2176.9369 -35.5710 -1167.9604 0.0000 28216.3977 0.0000 35679.8518 0.0000 35679.8518 35679.8518 0.0000 LINE MINIMIZER BRACKET: DX 3.47393e-05 3.85993e-06 DU -0.0923259 0.000284544 DUDX -5137.17 -179.533 370.757 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 240.6250 2909.3664 3340.0888 2176.9345 -35.5710 -1167.9613 0.0000 28216.3694 0.0000 35679.8518 0.0000 35679.8518 35679.8518 0.0000 LINE MINIMIZER BRACKET: DX 1.36818e-06 2.49175e-06 DU -8.39861e-05 0.00036853 DUDX -179.533 15.5347 370.757 LINE MINIMIZER REDUCING GRADIENT FROM 46309.1 TO 46.3091 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 246.9882 2912.9453 3372.7169 2177.5766 -35.6188 -1167.2184 0.0000 28195.8272 0.0000 35703.2170 0.0000 35703.2170 35703.2170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116057 DU 0 23.3652 DUDX -46309.1 -46309.1 86263 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 240.0801 2908.9039 3339.6086 2176.2115 -35.5889 -1167.9298 0.0000 28209.1873 0.0000 35670.4726 0.0000 35670.4726 35670.4726 0.0000 LINE MINIMIZER BRACKET: DX 0.000404451 0.000756116 DU -9.37916 32.7444 DUDX -46309.1 33.5626 86263 LINE MINIMIZER REDUCING GRADIENT FROM 50933.1 TO 50.9331 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 248.4298 2910.2842 3361.8589 2179.1305 -35.6207 -1167.9322 0.0000 28188.6927 0.0000 35684.8434 0.0000 35684.8434 35684.8434 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103676 DU 0 14.3708 DUDX -50933.1 -50933.1 77752.9 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 240.3892 2907.7373 3338.2738 2176.4319 -35.6027 -1168.1634 0.0000 28201.1086 0.0000 35660.1747 0.0000 35660.1747 35660.1747 0.0000 LINE MINIMIZER BRACKET: DX 0.000407487 0.000629278 DU -10.2979 24.6687 DUDX -50933.1 287.268 77752.9 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 240.1852 2907.7545 3337.8108 2176.3558 -35.6014 -1168.1533 0.0000 28201.9151 0.0000 35660.2667 0.0000 35660.2667 35660.2667 0.0000 LINE MINIMIZER BRACKET: DX 4.07487e-05 0.000629278 DU -0.0919835 24.6687 DUDX -4802.54 287.268 77752.9 PRESSURE: 1340 0 0 0 0 0 0 0 0 0 GPRESSURE: 1340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1340 240.3671 2907.7381 3338.2215 2176.4237 -35.6026 -1168.1625 0.0000 28201.1892 0.0000 35660.1745 0.0000 35660.1745 35660.1745 0.0000 LINE MINIMIZER BRACKET: DX 3.66738e-05 4.07487e-06 DU -0.0921442 0.00016066 DUDX -4802.54 -221.332 287.268 LINE MINIMIZER REDUCING GRADIENT FROM 42362.7 TO 42.3627 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 245.8208 2912.2487 3365.9875 2174.5079 -35.6179 -1167.3293 0.0000 28181.0419 0.0000 35676.6594 0.0000 35676.6594 35676.6594 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001219 DU 0 16.4849 DUDX -42362.7 -42362.7 69595.6 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 240.0599 2907.8068 3337.8299 2174.7988 -35.6097 -1168.0804 0.0000 28193.5303 0.0000 35650.3355 0.0000 35650.3355 35650.3355 0.0000 LINE MINIMIZER BRACKET: DX 0.000462013 0.000756986 DU -9.83903 26.3239 DUDX -42362.7 -95.9214 69595.6 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 240.2862 2908.0092 3339.0327 2174.6370 -35.6108 -1168.0402 0.0000 28192.2780 0.0000 35650.5922 0.0000 35650.5922 35650.5922 0.0000 LINE MINIMIZER BRACKET: DX 0.000462013 7.56986e-05 DU -9.83903 0.256686 DUDX -42362.7 -95.9214 6878.75 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 240.0790 2907.8247 3337.9341 2174.7813 -35.6098 -1168.0768 0.0000 28193.4050 0.0000 35650.3374 0.0000 35650.3374 35650.3374 0.0000 LINE MINIMIZER BRACKET: DX 0.000462013 7.56986e-06 DU -9.83903 0.00187944 DUDX -42362.7 -95.9214 601.383 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 240.0625 2907.8093 3337.8442 2174.7963 -35.6098 -1168.0799 0.0000 28193.5128 0.0000 35650.3355 0.0000 35650.3355 35650.3355 0.0000 LINE MINIMIZER BRACKET: DX 1.05478e-06 6.51508e-06 DU -6.37544e-05 0.0019432 DUDX -95.9214 1.23782 601.383 LINE MINIMIZER REDUCING GRADIENT FROM 56258 TO 56.258 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 244.6497 2903.7975 3354.7776 2182.6716 -35.6166 -1168.3192 0.0000 28173.7359 0.0000 35655.6963 0.0000 35655.6963 35655.6963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886979 DU 0 5.36087 DUDX -56258 -56258 67401.9 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 240.0841 2904.4663 3336.5234 2177.5588 -35.6142 -1168.4264 0.0000 28184.5606 0.0000 35639.1526 0.0000 35639.1526 35639.1526 0.0000 LINE MINIMIZER BRACKET: DX 0.000400466 0.000486513 DU -11.1828 16.5437 DUDX -56258 278.794 67401.9 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 239.9302 2904.6874 3335.9812 2177.2239 -35.6138 -1168.4092 0.0000 28185.4542 0.0000 35639.2538 0.0000 35639.2538 35639.2538 0.0000 LINE MINIMIZER BRACKET: DX 4.00466e-05 0.000486513 DU -0.10116 16.5437 DUDX -5331.54 278.794 67401.9 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 240.0672 2904.4873 3336.4625 2177.5247 -35.6141 -1168.4249 0.0000 28184.6500 0.0000 35639.1527 0.0000 35639.1527 35639.1527 0.0000 LINE MINIMIZER BRACKET: DX 4.00466e-06 0.000486513 DU -6.06422e-05 16.5437 DUDX -281.696 278.794 67401.9 LINE MINIMIZER REDUCING GRADIENT FROM 53240.5 TO 53.2405 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1350 242.0296 2907.3851 3351.2921 2177.7886 -35.6580 -1167.9720 0.0000 28165.3940 0.0000 35640.2595 0.0000 35640.2595 35640.2595 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000912498 DU 0 1.10685 DUDX -53240.5 -53240.5 55621.8 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 239.0147 2904.4110 3335.7510 2176.9306 -35.6367 -1168.4272 0.0000 28175.2138 0.0000 35627.2571 0.0000 35627.2571 35627.2571 0.0000 LINE MINIMIZER BRACKET: DX 0.000446086 0.000466412 DU -11.8955 13.0024 DUDX -53240.5 24.7363 55621.8 LINE MINIMIZER REDUCING GRADIENT FROM 56512.9 TO 56.5129 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 241.8364 2903.7682 3357.9788 2180.6704 -35.6500 -1168.3329 0.0000 28156.3258 0.0000 35636.5967 0.0000 35636.5967 35636.5967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000831261 DU 0 9.33957 DUDX -56512.9 -56512.9 77272.7 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 238.3266 2902.7857 3335.6985 2177.7149 -35.6434 -1168.6038 0.0000 28167.3144 0.0000 35617.5929 0.0000 35617.5929 35617.5929 0.0000 LINE MINIMIZER BRACKET: DX 0.000346702 0.000484559 DU -9.66427 19.0038 DUDX -56512.9 536.005 77272.7 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 238.2757 2902.8612 3335.0886 2177.5863 -35.6428 -1168.5999 0.0000 28168.1029 0.0000 35617.6719 0.0000 35617.6719 35617.6719 0.0000 LINE MINIMIZER BRACKET: DX 3.46702e-05 0.000484559 DU -0.0790236 19.0038 DUDX -5097.8 536.005 77272.7 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 238.3203 2902.7924 3335.6315 2177.7015 -35.6433 -1168.6035 0.0000 28167.3931 0.0000 35617.5919 0.0000 35617.5919 35617.5919 0.0000 LINE MINIMIZER BRACKET: DX 3.12032e-05 3.46702e-06 DU -0.0799698 0.000946207 DUDX -5097.8 -26.5407 536.005 LINE MINIMIZER REDUCING GRADIENT FROM 47132 TO 47.132 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 242.6949 2901.2626 3348.8075 2183.4004 -35.6564 -1167.5846 0.0000 28148.9171 0.0000 35621.8415 0.0000 35621.8415 35621.8415 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000967514 DU 0 4.2496 DUDX -47132 -47132 55837.9 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 237.9409 2900.6819 3333.9732 2179.6267 -35.6504 -1168.3388 0.0000 28158.9214 0.0000 35607.1549 0.0000 35607.1549 35607.1549 0.0000 LINE MINIMIZER BRACKET: DX 0.000442518 0.000524996 DU -10.437 14.6866 DUDX -47132 21.7902 55837.9 LINE MINIMIZER REDUCING GRADIENT FROM 44828.7 TO 44.8287 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 241.5468 2899.6894 3354.7100 2184.9515 -35.6666 -1168.1130 0.0000 28140.7063 0.0000 35617.8244 0.0000 35617.8244 35617.8244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988407 DU 0 10.6695 DUDX -44828.7 -44828.7 65678.4 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 237.4275 2898.9022 3333.4575 2181.0460 -35.6579 -1168.4459 0.0000 28151.5613 0.0000 35598.2908 0.0000 35598.2908 35598.2908 0.0000 LINE MINIMIZER BRACKET: DX 0.000398295 0.000590111 DU -8.86416 19.5336 DUDX -44828.7 231.411 65678.4 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 237.3595 2898.9966 3332.9629 2180.8599 -35.6572 -1168.4470 0.0000 28152.2961 0.0000 35598.3707 0.0000 35598.3707 35598.3707 0.0000 LINE MINIMIZER BRACKET: DX 3.98295e-05 0.000590111 DU -0.0798964 19.5336 DUDX -4247.28 231.411 65678.4 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 237.4195 2898.9108 3333.4026 2181.0270 -35.6579 -1168.4461 0.0000 28151.6348 0.0000 35598.2907 0.0000 35598.2907 35598.2907 0.0000 LINE MINIMIZER BRACKET: DX 3.58466e-05 3.98295e-06 DU -0.079927 3.05832e-05 DUDX -4247.28 -216.135 231.411 LINE MINIMIZER REDUCING GRADIENT FROM 43155.1 TO 43.1551 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 239.4479 2903.4013 3351.7647 2180.2522 -35.7078 -1167.2538 0.0000 28133.7353 0.0000 35605.6398 0.0000 35605.6398 35605.6398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100662 DU 0 7.34902 DUDX -43155.1 -43155.1 58062.5 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 236.3734 2899.4387 3333.0052 2179.9811 -35.6802 -1168.1306 0.0000 28143.9597 0.0000 35588.9473 0.0000 35588.9473 35588.9473 0.0000 LINE MINIMIZER BRACKET: DX 0.000430484 0.000576137 DU -9.34349 16.6925 DUDX -43155.1 -106.072 58062.5 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 236.4504 2899.6674 3333.8835 2179.9221 -35.6831 -1168.0665 0.0000 28142.9347 0.0000 35589.1084 0.0000 35589.1084 35589.1084 0.0000 LINE MINIMIZER BRACKET: DX 0.000430484 5.76137e-05 DU -9.34349 0.161188 DUDX -43155.1 -106.072 5703.29 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 236.3788 2899.4599 3333.0831 2179.9744 -35.6805 -1168.1244 0.0000 28143.8571 0.0000 35588.9482 0.0000 35588.9482 35588.9482 0.0000 LINE MINIMIZER BRACKET: DX 0.000430484 5.76137e-06 DU -9.34349 0.000974941 DUDX -43155.1 -106.072 474.673 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 236.3744 2899.4428 3333.0200 2179.9798 -35.6803 -1168.1294 0.0000 28143.9398 0.0000 35588.9471 0.0000 35588.9471 35588.9471 0.0000 LINE MINIMIZER BRACKET: DX 1.10995e-06 4.65142e-06 DU -0.000201159 0.0011761 DUDX -106.072 5.80681 474.673 LINE MINIMIZER REDUCING GRADIENT FROM 47444.2 TO 47.4442 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 240.0110 2895.7761 3347.4648 2189.4684 -35.7130 -1168.5885 0.0000 28126.2121 0.0000 35594.6310 0.0000 35594.6310 35594.6310 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000893951 DU 0 5.68397 DUDX -47444.2 -47444.2 59450.7 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 236.1268 2896.4978 3331.6613 2183.4931 -35.6957 -1168.5299 0.0000 28136.1029 0.0000 35579.6564 0.0000 35579.6564 35579.6564 0.0000 LINE MINIMIZER BRACKET: DX 0.000394153 0.000499798 DU -9.2907 14.9747 DUDX -47444.2 213.346 59450.7 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 236.0203 2896.6982 3331.2415 2183.0941 -35.6942 -1168.5038 0.0000 28136.8852 0.0000 35579.7412 0.0000 35579.7412 35579.7412 0.0000 LINE MINIMIZER BRACKET: DX 3.94153e-05 0.000499798 DU -0.0848772 14.9747 DUDX -4522.18 213.346 59450.7 PRESSURE: 1370 0 0 0 0 0 0 0 0 0 GPRESSURE: 1370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1370 236.1148 2896.5169 3331.6138 2183.4527 -35.6955 -1168.5274 0.0000 28136.1811 0.0000 35579.6564 0.0000 35579.6564 35579.6564 0.0000 LINE MINIMIZER BRACKET: DX 3.94153e-06 0.000499798 DU -7.1039e-06 14.9747 DUDX -259.817 213.346 59450.7 LINE MINIMIZER REDUCING GRADIENT FROM 43812.4 TO 43.8124 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 238.6715 2898.2796 3348.2846 2186.3877 -35.7377 -1167.3290 0.0000 28118.6017 0.0000 35587.1584 0.0000 35587.1584 35587.1584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000957322 DU 0 7.50204 DUDX -43812.4 -43812.4 59461.7 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 235.3702 2895.9863 3330.6118 2183.9957 -35.7144 -1168.2125 0.0000 28128.7050 0.0000 35570.7420 0.0000 35570.7420 35570.7420 0.0000 LINE MINIMIZER BRACKET: DX 0.000406036 0.000551287 DU -8.91433 16.4164 DUDX -43812.4 -6.10237 59461.7 LINE MINIMIZER REDUCING GRADIENT FROM 42496.8 TO 42.4968 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 240.3352 2891.9604 3347.1056 2192.9578 -35.7433 -1168.4201 0.0000 28111.1475 0.0000 35579.3433 0.0000 35579.3433 35579.3433 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968149 DU 0 8.60127 DUDX -42496.8 -42496.8 59352.8 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 235.3243 2892.9704 3329.7708 2187.0410 -35.7273 -1168.4881 0.0000 28121.4246 0.0000 35562.3158 0.0000 35562.3158 35562.3158 0.0000 LINE MINIMIZER BRACKET: DX 0.000400374 0.000567775 DU -8.42619 17.0275 DUDX -42496.8 285.368 59352.8 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 235.1959 2893.1865 3329.3596 2186.6943 -35.7261 -1168.4724 0.0000 28122.1514 0.0000 35562.3892 0.0000 35562.3892 35562.3892 0.0000 LINE MINIMIZER BRACKET: DX 4.00374e-05 0.000567775 DU -0.0733969 17.0275 DUDX -3955.8 285.368 59352.8 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 235.3102 2892.9912 3329.7248 2187.0059 -35.7272 -1168.4866 0.0000 28121.4973 0.0000 35562.3155 0.0000 35562.3155 35562.3155 0.0000 LINE MINIMIZER BRACKET: DX 3.60336e-05 4.00374e-06 DU -0.0736916 0.0002947 DUDX -3955.8 -138.321 285.368 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 235.3148 2892.9844 3329.7397 2187.0173 -35.7273 -1168.4871 0.0000 28121.4736 0.0000 35562.3154 0.0000 35562.3154 35562.3154 0.0000 LINE MINIMIZER BRACKET: DX 1.30658e-06 2.69715e-06 DU -0.000113481 0.000408182 DUDX -138.321 -0.043242 285.368 LINE MINIMIZER REDUCING GRADIENT FROM 39752.2 TO 39.7522 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 240.1888 2894.2224 3350.0503 2189.3803 -35.7626 -1167.9821 0.0000 28103.9715 0.0000 35574.0685 0.0000 35574.0685 35574.0685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102254 DU 0 11.7531 DUDX -39752.2 -39752.2 62796.1 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 235.3257 2892.2478 3329.1643 2187.2151 -35.7419 -1168.4729 0.0000 28114.6661 0.0000 35554.4043 0.0000 35554.4043 35554.4043 0.0000 LINE MINIMIZER BRACKET: DX 0.000396595 0.00062594 DU -7.91115 19.6642 DUDX -39752.2 -45.5529 62796.1 PRESSURE: 1380 0 0 0 0 0 0 0 0 0 GPRESSURE: 1380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1380 235.5451 2892.2725 3330.0517 2187.3294 -35.7441 -1168.4499 0.0000 28113.5940 0.0000 35554.5986 0.0000 35554.5986 35554.5986 0.0000 LINE MINIMIZER BRACKET: DX 0.000396595 6.2594e-05 DU -7.91115 0.194338 DUDX -39752.2 -45.5529 6254.2 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 235.3450 2892.2485 3329.2410 2187.2255 -35.7421 -1168.4708 0.0000 28114.5590 0.0000 35554.4060 0.0000 35554.4060 35554.4060 0.0000 LINE MINIMIZER BRACKET: DX 0.000396595 6.2594e-06 DU -7.91115 0.00175698 DUDX -39752.2 -45.5529 584.373 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 235.3276 2892.2478 3329.1719 2187.2161 -35.7419 -1168.4727 0.0000 28114.6554 0.0000 35554.4043 0.0000 35554.4043 35554.4043 0.0000 LINE MINIMIZER BRACKET: DX 0.000396595 6.2594e-07 DU -7.91115 7.90977e-06 DUDX -39752.2 -45.5529 17.4382 LINE MINIMIZER REDUCING GRADIENT FROM 38892.6 TO 38.8926 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 240.3481 2890.3474 3345.2736 2193.8792 -35.7590 -1168.8246 0.0000 28097.0274 0.0000 35562.2921 0.0000 35562.2921 35562.2921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103519 DU 0 7.8878 DUDX -38892.6 -38892.6 53628.4 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 235.4016 2890.2687 3328.2856 2189.3588 -35.7500 -1168.7969 0.0000 28107.2659 0.0000 35546.0337 0.0000 35546.0337 35546.0337 0.0000 LINE MINIMIZER BRACKET: DX 0.0004328 0.000602386 DU -8.37055 16.2583 DUDX -38892.6 154.928 53628.4 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 235.2633 2890.3901 3327.8759 2189.1031 -35.7492 -1168.7757 0.0000 28108.0036 0.0000 35546.1111 0.0000 35546.1111 35546.1111 0.0000 LINE MINIMIZER BRACKET: DX 4.328e-05 0.000602386 DU -0.077386 16.2583 DUDX -3730.66 154.928 53628.4 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 235.3865 2890.2801 3328.2396 2189.3328 -35.7499 -1168.7949 0.0000 28107.3396 0.0000 35546.0339 0.0000 35546.0339 35546.0339 0.0000 LINE MINIMIZER BRACKET: DX 4.328e-06 0.000602386 DU -0.000144037 16.2583 DUDX -233.389 154.928 53628.4 LINE MINIMIZER REDUCING GRADIENT FROM 43468.8 TO 43.4688 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 239.8022 2889.4355 3340.5708 2192.4505 -35.7773 -1168.0301 0.0000 28089.6967 0.0000 35548.1482 0.0000 35548.1482 35548.1482 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928717 DU 0 2.11433 DUDX -43468.8 -43468.8 48166.6 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 235.7988 2888.7879 3327.0586 2190.2094 -35.7638 -1168.6150 0.0000 28098.9371 0.0000 35536.4129 0.0000 35536.4129 35536.4129 0.0000 LINE MINIMIZER BRACKET: DX 0.000441249 0.000487468 DU -9.62098 11.7353 DUDX -43468.8 -36.4802 48166.6 LINE MINIMIZER REDUCING GRADIENT FROM 48295.6 TO 48.2956 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 237.0887 2887.6456 3337.6237 2191.0972 -35.7650 -1167.8748 0.0000 28081.0465 0.0000 35530.8619 0.0000 35530.8619 35530.8619 0.0000 PRESSURE: 1390 0 0 0 0 0 0 0 0 0 GPRESSURE: 1390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1390 248.2305 2894.0637 3392.5970 2196.0932 -35.7585 -1165.4632 0.0000 28063.3194 0.0000 35593.0821 0.0000 35593.0821 35593.0821 0.0000 LINE MINIMIZER BRACKET: DX 0.000835192 0.000835192 DU -5.55097 62.2202 DUDX -48295.6 34490.9 113986 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 235.3594 2887.2091 3327.6011 2190.2208 -35.7655 -1168.3761 0.0000 28088.5270 0.0000 35524.7759 0.0000 35524.7759 35524.7759 0.0000 LINE MINIMIZER BRACKET: DX 0.000485065 0.000350127 DU -11.637 6.08608 DUDX -48295.6 172.27 34490.9 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 235.2553 2887.2530 3326.8421 2190.1567 -35.7654 -1168.4234 0.0000 28089.5656 0.0000 35524.8839 0.0000 35524.8839 35524.8839 0.0000 LINE MINIMIZER BRACKET: DX 4.85065e-05 0.000350127 DU -0.108045 6.08608 DUDX -4630.23 172.27 34490.9 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 235.3475 2887.2124 3327.5182 2190.2138 -35.7655 -1168.3811 0.0000 28088.6308 0.0000 35524.7761 0.0000 35524.7761 35524.7761 0.0000 LINE MINIMIZER BRACKET: DX 4.85065e-06 0.000350127 DU -0.000240805 6.08608 DUDX -307.464 172.27 34490.9 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 235.3547 2887.2104 3327.5687 2190.2181 -35.7655 -1168.3781 0.0000 28088.5673 0.0000 35524.7757 0.0000 35524.7757 35524.7757 0.0000 LINE MINIMIZER BRACKET: DX 2.96789e-06 1.88276e-06 DU -0.000372947 0.000132142 DUDX -307.464 -13.9239 172.27 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 68108 TO 68.108 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 239.0694 2892.6610 3480.5543 2201.3898 -35.7889 -1168.6098 0.0000 28088.4105 0.0000 35697.6864 0.0000 35697.6864 35697.6864 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102311 DU 0 172.911 DUDX -68108 -68108 397896 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 234.2124 2886.9094 3324.3877 2190.0356 -35.7688 -1168.5155 0.0000 28088.5421 0.0000 35519.8029 0.0000 35519.8029 35519.8029 0.0000 LINE MINIMIZER BRACKET: DX 0.000146939 0.000876174 DU -4.97281 177.883 DUDX -68108 757.512 397896 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 234.3013 2886.9231 3324.3191 2190.0266 -35.7685 -1168.5033 0.0000 28088.5446 0.0000 35519.8429 0.0000 35519.8429 35519.8429 0.0000 LINE MINIMIZER BRACKET: DX 1.46939e-05 0.000876174 DU -0.0400198 177.883 DUDX -6208.26 757.512 397896 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 234.2218 2886.9107 3324.3760 2190.0343 -35.7688 -1168.5142 0.0000 28088.5424 0.0000 35519.8023 0.0000 35519.8023 35519.8023 0.0000 LINE MINIMIZER BRACKET: DX 1.30951e-05 1.59876e-06 DU -0.0405954 0.000575559 DUDX -6208.26 -0.560554 757.512 LINE MINIMIZER REDUCING GRADIENT FROM 16576.4 TO 16.5764 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 382.6200 2943.6321 3552.5554 2217.7882 -35.7669 -1169.6622 0.0000 28087.5586 0.0000 35978.7251 0.0000 35978.7251 35978.7251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00521567 DU 0 458.923 DUDX -16576.4 -16576.4 189759 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 232.5058 2886.0371 3324.3794 2190.0798 -35.7684 -1168.9403 0.0000 28088.4394 0.0000 35516.7329 0.0000 35516.7329 35516.7329 0.0000 LINE MINIMIZER BRACKET: DX 0.000521567 0.00469411 DU -3.06948 461.992 DUDX -16576.4 4786.82 189759 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 232.5707 2886.1066 3323.9151 2190.0169 -35.7685 -1168.8507 0.0000 28088.4624 0.0000 35516.4524 0.0000 35516.4524 35516.4524 0.0000 LINE MINIMIZER BRACKET: DX 0.000404595 0.000116973 DU -3.34996 0.280478 DUDX -16576.4 6.26394 4786.82 LINE MINIMIZER REDUCING GRADIENT FROM 14789.7 TO 14.7897 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 343.4135 2946.1618 3516.2391 2193.1475 -35.7695 -1165.1316 0.0000 28087.1457 0.0000 35885.2066 0.0000 35885.2066 35885.2066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00495528 DU 0 368.754 DUDX -14789.7 -14789.7 163173 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 232.2148 2885.6765 3323.7350 2188.2409 -35.7685 -1168.8751 0.0000 28088.3257 0.0000 35513.5493 0.0000 35513.5493 35513.5493 0.0000 LINE MINIMIZER BRACKET: DX 0.000495528 0.00445975 DU -2.90306 371.657 DUDX -14789.7 3078.14 163173 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 232.0949 2885.6487 3323.4574 2188.5136 -35.7685 -1168.8772 0.0000 28088.3492 0.0000 35513.4181 0.0000 35513.4181 35513.4181 0.0000 LINE MINIMIZER BRACKET: DX 0.000410188 8.53398e-05 DU -3.03433 0.131263 DUDX -14789.7 -1.06332 3078.14 LINE MINIMIZER REDUCING GRADIENT FROM 13284.2 TO 13.2842 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 300.3052 2928.2032 3551.2698 2217.8251 -35.7376 -1167.8580 0.0000 28085.9272 0.0000 35879.9350 0.0000 35879.9350 35879.9350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00526368 DU 0 366.517 DUDX -13284.2 -13284.2 151813 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 231.7162 2883.4404 3323.7854 2188.9134 -35.7654 -1169.3731 0.0000 28088.1006 0.0000 35510.8176 0.0000 35510.8176 35510.8176 0.0000 LINE MINIMIZER BRACKET: DX 0.000526368 0.00473731 DU -2.60045 369.117 DUDX -13284.2 3400.11 151813 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 231.6632 2883.7743 3323.3089 2188.7864 -35.7661 -1169.2827 0.0000 28088.1512 0.0000 35510.6351 0.0000 35510.6351 35510.6351 0.0000 LINE MINIMIZER BRACKET: DX 0.000419077 0.000107291 DU -2.78293 0.182484 DUDX -13284.2 1.03414 3400.11 LINE MINIMIZER REDUCING GRADIENT FROM 14900.4 TO 14.9004 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 299.0911 2954.3577 3457.3114 2182.6119 -35.7595 -1164.8846 0.0000 28084.9780 0.0000 35777.7059 0.0000 35777.7059 35777.7059 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00457206 DU 0 267.071 DUDX -14900.4 -14900.4 132040 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 230.8822 2884.4782 3322.6671 2186.5643 -35.7655 -1169.4938 0.0000 28087.8214 0.0000 35507.1539 0.0000 35507.1539 35507.1539 0.0000 LINE MINIMIZER BRACKET: DX 0.000464614 0.00410745 DU -3.48118 270.552 DUDX -14900.4 -77.3674 132040 PRESSURE: 1410 0 0 0 0 0 0 0 0 0 GPRESSURE: 1410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1410 231.6277 2886.3183 3324.7663 2184.8978 -35.7650 -1169.5570 0.0000 28087.5314 0.0000 35509.8195 0.0000 35509.8195 35509.8195 0.0000 LINE MINIMIZER BRACKET: DX 0.000464614 0.000410745 DU -3.48118 2.66556 DUDX -14900.4 -77.3674 13060.5 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 230.8961 2884.6108 3322.7642 2186.3850 -35.7655 -1169.5053 0.0000 28087.7924 0.0000 35507.1778 0.0000 35507.1778 35507.1778 0.0000 LINE MINIMIZER BRACKET: DX 0.000464614 4.10745e-05 DU -3.48118 0.0238337 DUDX -14900.4 -77.3674 1235.16 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 230.8830 2884.4910 3322.6757 2186.5462 -35.7655 -1169.4950 0.0000 28087.8185 0.0000 35507.1539 0.0000 35507.1539 35507.1539 0.0000 LINE MINIMIZER BRACKET: DX 4.10745e-06 3.6967e-05 DU -4.14497e-05 0.0238752 DUDX -77.3674 53.8713 1235.16 LINE MINIMIZER REDUCING GRADIENT FROM 16036.9 TO 16.0369 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 279.4702 2921.5227 3441.6377 2198.4396 -35.7406 -1168.9337 0.0000 28084.0342 0.0000 35720.4300 0.0000 35720.4300 35720.4300 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00372679 DU 0 213.276 DUDX -16036.9 -16036.9 130152 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 230.6950 2883.7332 3321.5923 2186.2850 -35.7628 -1170.0453 0.0000 28087.3970 0.0000 35503.8944 0.0000 35503.8944 35503.8944 0.0000 LINE MINIMIZER BRACKET: DX 0.000407877 0.00331891 DU -3.25953 216.536 DUDX -16036.9 51.5359 130152 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 230.6530 2883.7559 3321.5433 2186.2938 -35.7631 -1169.9970 0.0000 28087.4391 0.0000 35503.9251 0.0000 35503.9251 35503.9251 0.0000 LINE MINIMIZER BRACKET: DX 4.07877e-05 0.00331891 DU -0.0307275 216.536 DUDX -1556.66 51.5359 130152 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 230.6902 2883.7349 3321.5858 2186.2857 -35.7629 -1170.0405 0.0000 28087.4012 0.0000 35503.8945 0.0000 35503.8945 35503.8945 0.0000 LINE MINIMIZER BRACKET: DX 4.07877e-06 0.00331891 DU -0.000123413 216.536 DUDX -109.277 51.5359 130152 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 230.6935 2883.7337 3321.5902 2186.2852 -35.7628 -1170.0438 0.0000 28087.3984 0.0000 35503.8944 0.0000 35503.8944 35503.8944 0.0000 LINE MINIMIZER BRACKET: DX 1.28496e-06 0.00331891 DU -4.89786e-05 216.536 DUDX 0.874154 51.5359 130152 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 230.6950 2883.7332 3321.5923 2186.2850 -35.7628 -1170.0453 0.0000 28087.3970 0.0000 35503.8944 0.0000 35503.8944 35503.8944 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13917.2 TO 13.9172 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 272.6769 2917.2793 3402.2367 2179.2973 -35.7547 -1166.8939 0.0000 28083.4644 0.0000 35652.3061 0.0000 35652.3061 35652.3061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359958 DU 0 148.412 DUDX -13917.2 -13917.2 96040.1 PRESSURE: 1420 0 0 0 0 0 0 0 0 0 GPRESSURE: 1420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1420 230.2316 2884.0322 3321.2266 2184.2905 -35.7621 -1170.1656 0.0000 28086.8939 0.0000 35500.7471 0.0000 35500.7471 35500.7471 0.0000 LINE MINIMIZER BRACKET: DX 0.000454203 0.00314538 DU -3.14727 151.559 DUDX -13917.2 56.2673 96040.1 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 230.2033 2883.9513 3321.1247 2184.4754 -35.7622 -1170.1603 0.0000 28086.9441 0.0000 35500.7763 0.0000 35500.7763 35500.7763 0.0000 LINE MINIMIZER BRACKET: DX 4.54203e-05 0.00314538 DU -0.0291604 151.559 DUDX -1340.39 56.2673 96040.1 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 230.2280 2884.0236 3321.2150 2184.3089 -35.7621 -1170.1651 0.0000 28086.8989 0.0000 35500.7471 0.0000 35500.7471 35500.7471 0.0000 LINE MINIMIZER BRACKET: DX 4.54203e-06 0.00314538 DU -1.6085e-05 151.559 DUDX -83.3891 56.2673 96040.1 LINE MINIMIZER REDUCING GRADIENT FROM 15498.4 TO 15.4984 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 263.5397 2893.6306 3394.5315 2199.2077 -35.7126 -1171.7515 0.0000 28082.7613 0.0000 35626.2067 0.0000 35626.2067 35626.2067 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290755 DU 0 125.46 DUDX -15498.4 -15498.4 101271 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 230.2524 2881.9090 3320.6062 2185.2524 -35.7559 -1170.8188 0.0000 28086.3457 0.0000 35497.7911 0.0000 35497.7911 35497.7911 0.0000 LINE MINIMIZER BRACKET: DX 0.000384176 0.00252337 DU -2.95606 128.416 DUDX -15498.4 101.93 101271 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 230.1900 2882.0742 3320.5240 2185.1440 -35.7565 -1170.7595 0.0000 28086.4009 0.0000 35497.8171 0.0000 35497.8171 35497.8171 0.0000 LINE MINIMIZER BRACKET: DX 3.84176e-05 0.00252337 DU -0.0260014 128.416 DUDX -1456.16 101.93 101271 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 230.2455 2881.9251 3320.5966 2185.2414 -35.7559 -1170.8129 0.0000 28086.3512 0.0000 35497.7909 0.0000 35497.7909 35497.7909 0.0000 LINE MINIMIZER BRACKET: DX 3.45758e-05 3.84176e-06 DU -0.026103 0.000101618 DUDX -1456.16 -53.8587 101.93 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 230.2478 2881.9197 3320.5998 2185.2451 -35.7559 -1170.8149 0.0000 28086.3493 0.0000 35497.7909 0.0000 35497.7909 35497.7909 0.0000 LINE MINIMIZER BRACKET: DX 1.28822e-06 2.55354e-06 DU -1.90869e-05 0.000120705 DUDX -53.8587 -1.61906 101.93 LINE MINIMIZER REDUCING GRADIENT FROM 14265.7 TO 14.2657 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 256.0450 2901.9773 3384.5062 2186.5621 -35.7432 -1170.2250 0.0000 28082.2958 0.0000 35605.4182 0.0000 35605.4182 35605.4182 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00281185 DU 0 107.627 DUDX -14265.7 -14265.7 90727.7 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 229.9107 2881.7287 3319.9462 2184.5524 -35.7545 -1171.1113 0.0000 28085.7928 0.0000 35495.0650 0.0000 35495.0650 35495.0650 0.0000 LINE MINIMIZER BRACKET: DX 0.000381722 0.00243012 DU -2.72594 110.353 DUDX -14265.7 -8.93288 90727.7 LINE MINIMIZER REDUCING GRADIENT FROM 13615.8 TO 13.6158 PRESSURE: 1430 0 0 0 0 0 0 0 0 0 GPRESSURE: 1430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1430 249.1315 2892.2699 3361.6070 2185.6762 -35.7491 -1171.3864 0.0000 28081.7364 0.0000 35563.2855 0.0000 35563.2855 35563.2855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260807 DU 0 68.2205 DUDX -13615.8 -13615.8 65498.5 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 229.4504 2881.1594 3319.6642 2183.9630 -35.7539 -1171.5227 0.0000 28085.0911 0.0000 35492.0515 0.0000 35492.0515 35492.0515 0.0000 LINE MINIMIZER BRACKET: DX 0.000446418 0.00216165 DU -3.01349 71.234 DUDX -13615.8 104.821 65498.5 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 229.4268 2881.1723 3319.5522 2184.0074 -35.7540 -1171.4884 0.0000 28085.1612 0.0000 35492.0774 0.0000 35492.0774 35492.0774 0.0000 LINE MINIMIZER BRACKET: DX 4.46418e-05 0.00216165 DU -0.0259197 71.234 DUDX -1264.3 104.821 65498.5 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 229.4473 2881.1603 3319.6516 2183.9673 -35.7540 -1171.5194 0.0000 28085.0981 0.0000 35492.0513 0.0000 35492.0513 35492.0513 0.0000 LINE MINIMIZER BRACKET: DX 4.01776e-05 4.46418e-06 DU -0.0261011 0.000181425 DUDX -1264.3 -32.0596 104.821 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 229.4480 2881.1601 3319.6543 2183.9664 -35.7539 -1171.5201 0.0000 28085.0966 0.0000 35492.0514 0.0000 35492.0514 35492.0514 0.0000 LINE MINIMIZER BRACKET: DX 4.01776e-05 9.84323e-07 DU -0.0261011 4.46121e-05 DUDX -1264.3 -32.0596 -1.87776 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 229.4473 2881.1603 3319.6516 2183.9673 -35.7540 -1171.5194 0.0000 28085.0981 0.0000 35492.0513 0.0000 35492.0513 35492.0513 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15654.1 TO 15.6541 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 244.3288 2885.6158 3356.6778 2189.1087 -35.7332 -1172.0562 0.0000 28081.0288 0.0000 35548.9705 0.0000 35548.9705 35548.9705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211309 DU 0 56.9192 DUDX -15654.1 -15654.1 69570.3 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 229.4321 2879.9913 3318.7514 2184.1875 -35.7504 -1171.9554 0.0000 28084.3434 0.0000 35488.9999 0.0000 35488.9999 35488.9999 0.0000 LINE MINIMIZER BRACKET: DX 0.000388333 0.00172476 DU -3.05146 59.9706 DUDX -15654.1 -44.6931 69570.3 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 229.8224 2879.7595 3319.4597 2184.3899 -35.7488 -1172.1000 0.0000 28084.0093 0.0000 35489.5920 0.0000 35489.5920 35489.5920 0.0000 LINE MINIMIZER BRACKET: DX 0.000388333 0.000172476 DU -3.05146 0.592146 DUDX -15654.1 -44.6931 6911.46 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 229.4601 2879.9601 3318.7915 2184.2049 -35.7502 -1171.9712 0.0000 28084.3100 0.0000 35489.0051 0.0000 35489.0051 35489.0051 0.0000 LINE MINIMIZER BRACKET: DX 0.000388333 1.72476e-05 DU -3.05146 0.00528387 DUDX -15654.1 -44.6931 650.56 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 229.4348 2879.9881 3318.7551 2184.1892 -35.7504 -1171.9570 0.0000 28084.3401 0.0000 35488.9999 0.0000 35488.9999 35488.9999 0.0000 LINE MINIMIZER BRACKET: DX 0.000388333 1.72476e-06 DU -3.05146 3.09204e-05 DUDX -15654.1 -44.6931 24.8285 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 229.4331 2879.9901 3318.7527 2184.1881 -35.7504 -1171.9560 0.0000 28084.3423 0.0000 35488.9999 0.0000 35488.9999 35488.9999 0.0000 LINE MINIMIZER BRACKET: DX 0.000388333 6.15493e-07 DU -3.05146 5.29871e-05 DUDX -15654.1 -44.6931 -19.8839 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 229.4321 2879.9913 3318.7514 2184.1875 -35.7504 -1171.9554 0.0000 28084.3434 0.0000 35488.9999 0.0000 35488.9999 35488.9999 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17202.5 TO 17.2025 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 243.0269 2881.1649 3338.0678 2189.5615 -35.7028 -1172.6052 0.0000 28080.2105 0.0000 35523.7236 0.0000 35523.7236 35523.7236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018357 DU 0 34.7237 DUDX -17202.5 -17202.5 54988.9 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 229.8111 2878.0902 3317.3954 2184.8122 -35.7393 -1172.4781 0.0000 28083.3511 0.0000 35485.2425 0.0000 35485.2425 35485.2425 0.0000 LINE MINIMIZER BRACKET: DX 0.000437156 0.00139855 DU -3.75733 38.481 DUDX -17202.5 11.3993 54988.9 LINE MINIMIZER REDUCING GRADIENT FROM 17589.7 TO 17.5897 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 242.4411 2878.9372 3341.5796 2186.9774 -35.7095 -1173.3924 0.0000 28079.0553 0.0000 35519.8888 0.0000 35519.8888 35519.8888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171763 DU 0 34.6463 DUDX -17589.7 -17589.7 57989.8 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 230.1781 2876.3149 3317.0271 2184.6222 -35.7327 -1173.0334 0.0000 28082.3426 0.0000 35481.7188 0.0000 35481.7188 35481.7188 0.0000 LINE MINIMIZER BRACKET: DX 0.000400053 0.00131757 DU -3.52374 38.17 DUDX -17589.7 -21.4333 57989.8 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 230.6393 2875.9928 3317.7032 2184.6518 -35.7305 -1173.1705 0.0000 28082.0115 0.0000 35482.0976 0.0000 35482.0976 35482.0976 0.0000 LINE MINIMIZER BRACKET: DX 0.000400053 0.000131757 DU -3.52374 0.378815 DUDX -17589.7 -21.4333 5771.24 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 230.2166 2876.2769 3317.0769 2184.6231 -35.7325 -1173.0481 0.0000 28082.3094 0.0000 35481.7223 0.0000 35481.7223 35481.7223 0.0000 LINE MINIMIZER BRACKET: DX 0.000400053 1.31757e-05 DU -3.52374 0.00350249 DUDX -17589.7 -21.4333 557.699 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 230.1819 2876.3111 3317.0319 2184.6223 -35.7327 -1173.0349 0.0000 28082.3393 0.0000 35481.7189 0.0000 35481.7189 35481.7189 0.0000 LINE MINIMIZER BRACKET: DX 0.000400053 1.31757e-06 DU -3.52374 8.38825e-05 DUDX -17589.7 -21.4333 36.4784 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1450 230.1786 2876.3144 3317.0277 2184.6222 -35.7327 -1173.0336 0.0000 28082.3421 0.0000 35481.7188 0.0000 35481.7188 35481.7188 0.0000 LINE MINIMIZER BRACKET: DX 1.65927e-07 1.15165e-06 DU -8.96327e-06 9.28458e-05 DUDX -21.4333 -14.1406 36.4784 LINE MINIMIZER REDUCING GRADIENT FROM 15779.2 TO 15.7792 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 241.6342 2881.3426 3343.7310 2187.0476 -35.7085 -1174.2360 0.0000 28077.7633 0.0000 35521.5742 0.0000 35521.5742 35521.5742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185318 DU 0 39.8554 DUDX -15779.2 -15779.2 58717.9 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 229.9551 2875.5503 3316.5763 2184.5016 -35.7279 -1173.5913 0.0000 28081.3657 0.0000 35478.6298 0.0000 35478.6298 35478.6298 0.0000 LINE MINIMIZER BRACKET: DX 0.000392131 0.00146105 DU -3.089 42.9444 DUDX -15779.2 20.7702 58717.9 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 229.9137 2875.5825 3316.4734 2184.4984 -35.7284 -1173.5429 0.0000 28081.4631 0.0000 35478.6598 0.0000 35478.6598 35478.6598 0.0000 LINE MINIMIZER BRACKET: DX 3.92131e-05 0.00146105 DU -0.0300512 42.9444 DUDX -1558.4 20.7702 58717.9 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 229.9503 2875.5530 3316.5645 2184.5011 -35.7280 -1173.5865 0.0000 28081.3754 0.0000 35478.6300 0.0000 35478.6300 35478.6300 0.0000 LINE MINIMIZER BRACKET: DX 3.92131e-06 0.00146105 DU -0.00020644 42.9444 DUDX -137.138 20.7702 58717.9 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 229.9544 2875.5506 3316.5746 2184.5015 -35.7279 -1173.5906 0.0000 28081.3670 0.0000 35478.6297 0.0000 35478.6297 35478.6297 0.0000 LINE MINIMIZER BRACKET: DX 3.36662e-06 5.54693e-07 DU -0.000256765 5.03254e-05 DUDX -137.138 -1.56693 20.7702 LINE MINIMIZER REDUCING GRADIENT FROM 13779.4 TO 13.7794 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 240.7816 2877.6841 3337.3121 2193.3639 -35.7199 -1174.6733 0.0000 28076.4051 0.0000 35515.1535 0.0000 35515.1535 35515.1535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206005 DU 0 36.5237 DUDX -13779.4 -13779.4 49234.3 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 229.3671 2874.3065 3315.6008 2185.8293 -35.7265 -1174.1256 0.0000 28080.2740 0.0000 35475.5256 0.0000 35475.5256 35475.5256 0.0000 LINE MINIMIZER BRACKET: DX 0.000450449 0.0016096 DU -3.10417 39.6279 DUDX -13779.4 -1.9167 49234.3 LINE MINIMIZER REDUCING GRADIENT FROM 15183.1 TO 15.1831 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 237.7225 2878.9180 3338.6985 2191.0137 -35.7082 -1174.6007 0.0000 28074.8462 0.0000 35510.8899 0.0000 35510.8899 35510.8899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184152 DU 0 35.3644 DUDX -15183.1 -15183.1 53609.1 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 228.6848 2873.6319 3314.9442 2186.3638 -35.7228 -1174.5315 0.0000 28079.0677 0.0000 35472.4381 0.0000 35472.4381 35472.4381 0.0000 LINE MINIMIZER BRACKET: DX 0.000406548 0.00143497 DU -3.08743 38.4518 DUDX -15183.1 -4.83134 53609.1 LINE MINIMIZER REDUCING GRADIENT FROM 15008.1 TO 15.0081 PRESSURE: 1460 0 0 0 0 0 0 0 0 0 GPRESSURE: 1460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1460 236.7018 2875.9777 3337.0907 2191.9710 -35.7083 -1175.1854 0.0000 28073.2294 0.0000 35504.0769 0.0000 35504.0769 35504.0769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185408 DU 0 31.6387 DUDX -15008.1 -15008.1 49120.2 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 228.0612 2872.4487 3314.6261 2187.0782 -35.7197 -1175.0047 0.0000 28077.6931 0.0000 35469.1828 0.0000 35469.1828 35469.1828 0.0000 LINE MINIMIZER BRACKET: DX 0.000433801 0.00142028 DU -3.25533 34.8941 DUDX -15008.1 1.09413 49120.2 LINE MINIMIZER REDUCING GRADIENT FROM 15383.1 TO 15.3831 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 237.8803 2871.3102 3341.7316 2194.2016 -35.6772 -1174.4598 0.0000 28071.3280 0.0000 35506.3147 0.0000 35506.3147 35506.3147 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183034 DU 0 37.1319 DUDX -15383.1 -15383.1 55830.1 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 227.5143 2870.5384 3314.6727 2188.0272 -35.7108 -1175.1987 0.0000 28076.3119 0.0000 35466.1550 0.0000 35466.1550 35466.1550 0.0000 LINE MINIMIZER BRACKET: DX 0.000394678 0.00143566 DU -3.0278 40.1597 DUDX -15383.1 35.3525 55830.1 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 227.5030 2870.6883 3314.5239 2187.9178 -35.7117 -1175.1871 0.0000 28076.4498 0.0000 35466.1840 0.0000 35466.1840 35466.1840 0.0000 LINE MINIMIZER BRACKET: DX 3.94678e-05 0.00143566 DU -0.0290072 40.1597 DUDX -1505.17 35.3525 55830.1 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 227.5125 2870.5530 3314.6563 2188.0161 -35.7109 -1175.1976 0.0000 28076.3257 0.0000 35466.1552 0.0000 35466.1552 35466.1552 0.0000 LINE MINIMIZER BRACKET: DX 3.94678e-06 0.00143566 DU -0.000170626 40.1597 DUDX -118.686 35.3525 55830.1 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 227.5139 2870.5417 3314.6690 2188.0247 -35.7108 -1175.1985 0.0000 28076.3150 0.0000 35466.1550 0.0000 35466.1550 35466.1550 0.0000 LINE MINIMIZER BRACKET: DX 3.05902e-06 8.87767e-07 DU -0.0001897 1.90746e-05 DUDX -118.686 0.704251 35.3525 LINE MINIMIZER REDUCING GRADIENT FROM 15216.8 TO 15.2168 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 235.2362 2870.1422 3340.7322 2199.8056 -35.6715 -1174.4857 0.0000 28069.6107 0.0000 35505.3697 0.0000 35505.3697 35505.3697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184393 DU 0 39.2147 DUDX -15216.8 -15216.8 57615.7 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 226.7030 2868.7787 3313.9425 2189.9477 -35.7028 -1175.3451 0.0000 28074.9080 0.0000 35463.2320 0.0000 35463.2320 35463.2320 0.0000 LINE MINIMIZER BRACKET: DX 0.000384536 0.00145939 DU -2.92302 42.1378 DUDX -15216.8 19.6389 57615.7 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 226.7267 2868.9152 3313.8685 2189.7426 -35.7036 -1175.3375 0.0000 28075.0485 0.0000 35463.2605 0.0000 35463.2605 35463.2605 0.0000 LINE MINIMIZER BRACKET: DX 3.84536e-05 0.00145939 DU -0.0285659 42.1378 DUDX -1505.2 19.6389 57615.7 PRESSURE: 1470 0 0 0 0 0 0 0 0 0 GPRESSURE: 1470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1470 226.7048 2868.7920 3313.9337 2189.9270 -35.7029 -1175.3444 0.0000 28074.9221 0.0000 35463.2322 0.0000 35463.2322 35463.2322 0.0000 LINE MINIMIZER BRACKET: DX 3.84536e-06 0.00145939 DU -0.000246048 42.1378 DUDX -132.84 19.6389 57615.7 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 226.7032 2868.7803 3313.9415 2189.9452 -35.7029 -1175.3450 0.0000 28074.9097 0.0000 35463.2320 0.0000 35463.2320 35463.2320 0.0000 LINE MINIMIZER BRACKET: DX 3.39382e-06 4.51533e-07 DU -0.000266783 2.07348e-05 DUDX -132.84 1.73435 19.6389 LINE MINIMIZER REDUCING GRADIENT FROM 15397.4 TO 15.3974 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 232.8013 2869.9379 3334.5412 2203.2025 -35.6856 -1175.2763 0.0000 28067.9420 0.0000 35497.4629 0.0000 35497.4629 35497.4629 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182091 DU 0 34.231 DUDX -15397.4 -15397.4 52723.6 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 225.4906 2867.1987 3313.0818 2192.3275 -35.6992 -1175.6359 0.0000 28073.3313 0.0000 35460.0948 0.0000 35460.0948 35460.0948 0.0000 LINE MINIMIZER BRACKET: DX 0.000409945 0.00141096 DU -3.13719 37.3682 DUDX -15397.4 79.2445 52723.6 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 225.5442 2867.3088 3313.0222 2192.0735 -35.6996 -1175.6149 0.0000 28073.4889 0.0000 35460.1232 0.0000 35460.1232 35460.1232 0.0000 LINE MINIMIZER BRACKET: DX 4.09945e-05 0.00141096 DU -0.028403 37.3682 DUDX -1464.92 79.2445 52723.6 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 225.4953 2867.2092 3313.0744 2192.3020 -35.6993 -1175.6339 0.0000 28073.3472 0.0000 35460.0949 0.0000 35460.0949 35460.0949 0.0000 LINE MINIMIZER BRACKET: DX 4.09945e-06 0.00141096 DU -9.4181e-05 37.3682 DUDX -75.1363 79.2445 52723.6 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 225.4924 2867.2028 3313.0789 2192.3176 -35.6993 -1175.6351 0.0000 28073.3374 0.0000 35460.0946 0.0000 35460.0946 35460.0946 0.0000 LINE MINIMIZER BRACKET: DX 2.51041e-06 1.58904e-06 DU -0.000222922 0.000128741 DUDX -75.1363 19.4039 79.2445 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 225.4927 2867.2034 3313.0784 2192.3161 -35.6993 -1175.6350 0.0000 28073.3384 0.0000 35460.0947 0.0000 35460.0947 35460.0947 0.0000 LINE MINIMIZER BRACKET: DX 2.51041e-07 1.58904e-06 DU -7.55894e-05 0.000128741 DUDX 9.95003 19.4039 79.2445 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 225.4924 2867.2028 3313.0789 2192.3176 -35.6993 -1175.6351 0.0000 28073.3374 0.0000 35460.0946 0.0000 35460.0946 35460.0946 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15770.1 TO 15.7701 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 232.0759 2874.5077 3336.3222 2194.4039 -35.6946 -1175.0356 0.0000 28066.1132 0.0000 35492.6927 0.0000 35492.6927 35492.6927 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177904 DU 0 32.5981 DUDX -15770.1 -15770.1 52434.2 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 224.5394 2867.1047 3312.8314 2192.2244 -35.6985 -1175.8115 0.0000 28071.6567 0.0000 35456.8465 0.0000 35456.8465 35456.8465 0.0000 LINE MINIMIZER BRACKET: DX 0.000411451 0.00136759 DU -3.24816 35.8462 DUDX -15770.1 -13.0988 52434.2 LINE MINIMIZER REDUCING GRADIENT FROM 15856.8 TO 15.8568 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 233.7043 2865.6141 3335.6478 2200.2780 -35.6370 -1177.2050 0.0000 28064.0254 0.0000 35486.4275 0.0000 35486.4275 35486.4275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177976 DU 0 29.5811 DUDX -15856.8 -15856.8 49027.6 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 224.5236 2864.9080 3312.7990 2193.5547 -35.6839 -1176.4763 0.0000 28069.7828 0.0000 35453.4078 0.0000 35453.4078 35453.4078 0.0000 LINE MINIMIZER BRACKET: DX 0.000434473 0.00134529 DU -3.43865 33.0197 DUDX -15856.8 23.353 49027.6 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 224.4597 2865.0745 3312.6387 2193.4032 -35.6854 -1176.4193 0.0000 28069.9699 0.0000 35453.4413 0.0000 35453.4413 35453.4413 0.0000 LINE MINIMIZER BRACKET: DX 4.34473e-05 0.00134529 DU -0.0334906 33.0197 DUDX -1563.39 23.353 49027.6 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 224.5165 2864.9241 3312.7813 2193.5394 -35.6841 -1176.4707 0.0000 28069.8016 0.0000 35453.4081 0.0000 35453.4081 35453.4081 0.0000 LINE MINIMIZER BRACKET: DX 4.34473e-06 0.00134529 DU -0.000279137 33.0197 DUDX -135.309 23.353 49027.6 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 224.5226 2864.9102 3312.7966 2193.5526 -35.6839 -1176.4756 0.0000 28069.7854 0.0000 35453.4079 0.0000 35453.4079 35453.4079 0.0000 LINE MINIMIZER BRACKET: DX 5.79122e-07 0.00134529 DU -3.45803e-05 33.0197 DUDX 2.20475 23.353 49027.6 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 224.5236 2864.9080 3312.7990 2193.5547 -35.6839 -1176.4763 0.0000 28069.7828 0.0000 35453.4078 0.0000 35453.4078 35453.4078 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16528.8 TO 16.5288 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 235.8591 2872.6273 3332.6108 2192.9165 -35.6410 -1175.0977 0.0000 28061.9614 0.0000 35485.2364 0.0000 35485.2364 35485.2364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171296 DU 0 31.8286 DUDX -16528.8 -16528.8 53747.2 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 224.6422 2864.9093 3311.9787 2192.7545 -35.6743 -1176.4723 0.0000 28067.9317 0.0000 35450.0699 0.0000 35450.0699 35450.0699 0.0000 LINE MINIMIZER BRACKET: DX 0.00040321 0.00130975 DU -3.33792 35.1665 DUDX -16528.8 -21.9669 53747.2 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 225.0176 2865.1502 3312.4377 2192.5806 -35.6711 -1176.4283 0.0000 28067.3318 0.0000 35450.4185 0.0000 35450.4185 35450.4185 0.0000 LINE MINIMIZER BRACKET: DX 0.00040321 0.000130975 DU -3.33792 0.348595 DUDX -16528.8 -21.9669 5346.52 PRESSURE: 1490 0 0 0 0 0 0 0 0 0 GPRESSURE: 1490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1490 224.6723 2864.9281 3312.0086 2192.7352 -35.6740 -1176.4688 0.0000 28067.8717 0.0000 35450.0731 0.0000 35450.0731 35450.0731 0.0000 LINE MINIMIZER BRACKET: DX 0.00040321 1.30975e-05 DU -3.33792 0.00322926 DUDX -16528.8 -21.9669 514.79 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 224.6452 2864.9111 3311.9816 2192.7525 -35.6742 -1176.4720 0.0000 28067.9257 0.0000 35450.0699 0.0000 35450.0699 35450.0699 0.0000 LINE MINIMIZER BRACKET: DX 1.30975e-06 1.17878e-05 DU -3.69004e-05 0.00326616 DUDX -21.9669 31.713 514.79 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 224.6444 2864.9106 3311.9808 2192.7531 -35.6743 -1176.4721 0.0000 28067.9273 0.0000 35450.0699 0.0000 35450.0699 35450.0699 0.0000 LINE MINIMIZER BRACKET: DX 9.62963e-07 3.46791e-07 DU -5.22776e-05 1.53771e-05 DUDX -21.9669 17.5 31.713 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 224.6441 2864.9104 3311.9806 2192.7532 -35.6743 -1176.4721 0.0000 28067.9279 0.0000 35450.0699 0.0000 35450.0699 35450.0699 0.0000 LINE MINIMIZER BRACKET: DX 1.17372e-07 3.46791e-07 DU -4.75471e-05 1.53771e-05 DUDX 12.6892 17.5 31.713 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 224.6444 2864.9106 3311.9808 2192.7531 -35.6743 -1176.4721 0.0000 28067.9273 0.0000 35450.0699 0.0000 35450.0699 35450.0699 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15289.5 TO 15.2895 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 239.5670 2865.5874 3338.4646 2203.6377 -35.6591 -1177.1672 0.0000 28060.0052 0.0000 35494.4355 0.0000 35494.4355 35494.4355 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179551 DU 0 44.3657 DUDX -15289.5 -15289.5 64580.3 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 225.0643 2863.4674 3310.8279 2194.2217 -35.6716 -1176.8627 0.0000 28066.4056 0.0000 35447.4527 0.0000 35447.4527 35447.4527 0.0000 LINE MINIMIZER BRACKET: DX 0.000343166 0.00145235 DU -2.61717 46.9828 DUDX -15289.5 32.5174 64580.3 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 224.9707 2863.5783 3310.8104 2194.0618 -35.6719 -1176.8291 0.0000 28066.5576 0.0000 35447.4778 0.0000 35447.4778 35447.4778 0.0000 LINE MINIMIZER BRACKET: DX 3.43166e-05 0.00145235 DU -0.025147 46.9828 DUDX -1498.6 32.5174 64580.3 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 225.0544 2863.4781 3310.8249 2194.2056 -35.6717 -1176.8594 0.0000 28066.4209 0.0000 35447.4529 0.0000 35447.4529 35447.4529 0.0000 LINE MINIMIZER BRACKET: DX 3.43166e-06 0.00145235 DU -0.000217293 46.9828 DUDX -120.584 32.5174 64580.3 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 225.0626 2863.4692 3310.8274 2194.2190 -35.6716 -1176.8621 0.0000 28066.4082 0.0000 35447.4527 0.0000 35447.4527 35447.4527 0.0000 LINE MINIMIZER BRACKET: DX 2.84949e-06 5.82178e-07 DU -0.000242243 2.49506e-05 DUDX -120.584 6.54408 32.5174 LINE MINIMIZER REDUCING GRADIENT FROM 12396.8 TO 12.3968 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1500 237.8131 2867.9555 3332.5092 2194.9168 -35.6702 -1176.3821 0.0000 28058.4070 0.0000 35479.5492 0.0000 35479.5492 35479.5492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212519 DU 0 32.0965 DUDX -12396.8 -12396.8 42634.3 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 225.2840 2862.7456 3310.7450 2193.8007 -35.6717 -1177.0195 0.0000 28064.5970 0.0000 35444.4811 0.0000 35444.4811 35444.4811 0.0000 LINE MINIMIZER BRACKET: DX 0.000479014 0.00164617 DU -2.9716 35.0681 DUDX -12396.8 -9.07301 42634.3 LINE MINIMIZER REDUCING GRADIENT FROM 13578.9 TO 13.5789 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 234.5588 2871.0846 3329.5187 2192.0887 -35.6532 -1178.0458 0.0000 28056.4339 0.0000 35469.9857 0.0000 35469.9857 35469.9857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190597 DU 0 25.5047 DUDX -13578.9 -13578.9 40341.1 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 225.4059 2863.0470 3310.5669 2192.8914 -35.6675 -1177.5535 0.0000 28062.5328 0.0000 35441.2230 0.0000 35441.2230 35441.2230 0.0000 LINE MINIMIZER BRACKET: DX 0.00047998 0.00142599 DU -3.25807 28.7627 DUDX -13578.9 2.01761 40341.1 LINE MINIMIZER REDUCING GRADIENT FROM 16739.9 TO 16.7399 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 234.9686 2875.0353 3331.7132 2188.8443 -35.6536 -1178.2692 0.0000 28054.1653 0.0000 35470.8039 0.0000 35470.8039 35470.8039 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154369 DU 0 29.5809 DUDX -16739.9 -16739.9 55187.1 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 225.4730 2864.1426 3310.2519 2191.4265 -35.6646 -1178.0006 0.0000 28060.5739 0.0000 35438.2027 0.0000 35438.2027 35438.2027 0.0000 LINE MINIMIZER BRACKET: DX 0.000359882 0.00118381 DU -3.02031 32.6012 DUDX -16739.9 -37.9571 55187.1 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 225.7810 2864.7290 3310.8432 2191.0139 -35.6636 -1178.1103 0.0000 28059.9306 0.0000 35438.5238 0.0000 35438.5238 35438.5238 0.0000 LINE MINIMIZER BRACKET: DX 0.000359882 0.000118381 DU -3.02031 0.321178 DUDX -16739.9 -37.9571 5465.48 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 225.4974 2864.1962 3310.2956 2191.3837 -35.6645 -1178.0124 0.0000 28060.5096 0.0000 35438.2055 0.0000 35438.2055 35438.2055 0.0000 LINE MINIMIZER BRACKET: DX 0.000359882 1.18381e-05 DU -3.02031 0.00285545 DUDX -16739.9 -37.9571 512.177 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 225.4754 2864.1479 3310.2562 2191.4222 -35.6646 -1178.0018 0.0000 28060.5675 0.0000 35438.2027 0.0000 35438.2027 35438.2027 0.0000 LINE MINIMIZER BRACKET: DX 0.000359882 1.18381e-06 DU -3.02031 1.70213e-05 DUDX -16739.9 -37.9571 17.0541 LINE MINIMIZER REDUCING GRADIENT FROM 12861.4 TO 12.8614 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 238.9938 2878.2461 3336.4874 2187.3935 -35.6740 -1179.0901 0.0000 28051.7788 0.0000 35478.1355 0.0000 35478.1355 35478.1355 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00203254 DU 0 39.9328 DUDX -12861.4 -12861.4 52096.6 PRESSURE: 1510 0 0 0 0 0 0 0 0 0 GPRESSURE: 1510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1510 225.5529 2865.2407 3310.0689 2190.0735 -35.6669 -1178.4695 0.0000 28058.8213 0.0000 35435.6209 0.0000 35435.6209 35435.6209 0.0000 LINE MINIMIZER BRACKET: DX 0.000402073 0.00163047 DU -2.58178 42.5146 DUDX -12861.4 17.195 52096.6 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 225.4876 2865.0938 3309.9678 2190.1961 -35.6666 -1178.4284 0.0000 28058.9958 0.0000 35435.6461 0.0000 35435.6461 35435.6461 0.0000 LINE MINIMIZER BRACKET: DX 4.02073e-05 0.00163047 DU -0.0251752 42.5146 DUDX -1270 17.195 52096.6 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 225.5458 2865.2256 3310.0576 2190.0857 -35.6668 -1178.4655 0.0000 28058.8388 0.0000 35435.6212 0.0000 35435.6212 35435.6212 0.0000 LINE MINIMIZER BRACKET: DX 4.02073e-06 0.00163047 DU -0.000246646 42.5146 DUDX -111.518 17.195 52096.6 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 225.5521 2865.2391 3310.0676 2190.0748 -35.6669 -1178.4691 0.0000 28058.8232 0.0000 35435.6209 0.0000 35435.6209 35435.6209 0.0000 LINE MINIMIZER BRACKET: DX 4.40143e-07 0.00163047 DU -7.94147e-06 42.5146 DUDX 3.10487 17.195 52096.6 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 225.5529 2865.2407 3310.0689 2190.0735 -35.6669 -1178.4695 0.0000 28058.8213 0.0000 35435.6209 0.0000 35435.6209 35435.6209 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12252.7 TO 12.2527 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 235.7017 2878.9875 3339.5826 2185.2864 -35.6759 -1179.9779 0.0000 28050.0727 0.0000 35473.9771 0.0000 35473.9771 35473.9771 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205098 DU 0 38.3562 DUDX -12252.7 -12252.7 49577.9 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 225.5730 2866.5461 3310.0481 2188.5529 -35.6690 -1178.9975 0.0000 28057.0826 0.0000 35433.1361 0.0000 35433.1361 35433.1361 0.0000 LINE MINIMIZER BRACKET: DX 0.000405924 0.00164506 DU -2.48476 40.841 DUDX -12252.7 11.8857 49577.9 LINE MINIMIZER REDUCING GRADIENT FROM 14981.5 TO 14.9815 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 232.4267 2876.8742 3323.7612 2183.2442 -35.6686 -1180.0177 0.0000 28048.4651 0.0000 35449.0850 0.0000 35449.0850 35449.0850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161545 DU 0 15.9489 DUDX -14981.5 -14981.5 34610.2 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 225.4470 2868.0286 3310.2534 2186.5296 -35.6693 -1179.5639 0.0000 28054.4765 0.0000 35429.5020 0.0000 35429.5020 35429.5020 0.0000 LINE MINIMIZER BRACKET: DX 0.000486876 0.00112857 DU -3.63416 19.583 DUDX -14981.5 40.681 34610.2 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 225.3746 2867.8171 3310.0792 2186.7155 -35.6693 -1179.5174 0.0000 28054.7366 0.0000 35429.5364 0.0000 35429.5364 35429.5364 0.0000 LINE MINIMIZER BRACKET: DX 4.86876e-05 0.00112857 DU -0.0343735 19.583 DUDX -1458.3 40.681 34610.2 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 225.4389 2868.0068 3310.2345 2186.5481 -35.6693 -1179.5594 0.0000 28054.5025 0.0000 35429.5021 0.0000 35429.5021 35429.5021 0.0000 LINE MINIMIZER BRACKET: DX 4.86876e-06 0.00112857 DU -9.35567e-05 19.583 DUDX -109.186 40.681 34610.2 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 225.4443 2868.0211 3310.2470 2186.5359 -35.6693 -1179.5624 0.0000 28054.4853 0.0000 35429.5019 0.0000 35429.5019 35429.5019 0.0000 LINE MINIMIZER BRACKET: DX 3.21536e-06 1.6534e-06 DU -0.000126586 3.30291e-05 DUDX -109.186 -10.2119 40.681 LINE MINIMIZER REDUCING GRADIENT FROM 16835.1 TO 16.8351 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 232.6841 2877.9980 3329.4785 2186.3259 -35.6956 -1180.0543 0.0000 28045.8432 0.0000 35456.5798 0.0000 35456.5798 35456.5798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140458 DU 0 27.0779 DUDX -16835.1 -16835.1 55366.4 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 225.2692 2869.0241 3309.5626 2185.9818 -35.6758 -1179.8819 0.0000 28052.4634 0.0000 35426.7435 0.0000 35426.7435 35426.7435 0.0000 LINE MINIMIZER BRACKET: DX 0.000327389 0.00107719 DU -2.75846 29.8363 DUDX -16835.1 -7.38779 55366.4 LINE MINIMIZER REDUCING GRADIENT FROM 12598.6 TO 12.5986 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 231.6849 2876.3602 3329.3914 2187.0736 -35.6980 -1181.5192 0.0000 28043.6120 0.0000 35450.9049 0.0000 35450.9049 35450.9049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183585 DU 0 24.1614 DUDX -12598.6 -12598.6 38862.6 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 224.6764 2869.6122 3309.6736 2185.8155 -35.6816 -1180.4672 0.0000 28050.2914 0.0000 35423.9203 0.0000 35423.9203 35423.9203 0.0000 LINE MINIMIZER BRACKET: DX 0.000448945 0.00138691 DU -2.82323 26.9846 DUDX -12598.6 18.1166 38862.6 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 224.6727 2869.5184 3309.5239 2185.8195 -35.6810 -1180.4141 0.0000 28050.5083 0.0000 35423.9477 0.0000 35423.9477 35423.9477 0.0000 LINE MINIMIZER BRACKET: DX 4.48945e-05 0.00138691 DU -0.0274592 26.9846 DUDX -1242.63 18.1166 38862.6 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 224.6754 2869.6025 3309.6573 2185.8157 -35.6815 -1180.4619 0.0000 28050.3130 0.0000 35423.9204 0.0000 35423.9204 35423.9204 0.0000 LINE MINIMIZER BRACKET: DX 4.48945e-06 0.00138691 DU -0.000134739 26.9846 DUDX -107.948 18.1166 38862.6 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 224.6762 2869.6104 3309.6705 2185.8155 -35.6816 -1180.4662 0.0000 28050.2954 0.0000 35423.9202 0.0000 35423.9202 35423.9202 0.0000 LINE MINIMIZER BRACKET: DX 3.6445e-06 8.44953e-07 DU -0.000148274 1.35343e-05 DUDX -107.948 -5.60971 18.1166 LINE MINIMIZER REDUCING GRADIENT FROM 17818.9 TO 17.8189 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 228.9241 2877.5344 3319.5803 2181.1462 -35.7143 -1181.9818 0.0000 28041.3804 0.0000 35430.8693 0.0000 35430.8693 35430.8693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128536 DU 0 6.94906 DUDX -17818.9 -17818.9 28697.7 PRESSURE: 1530 0 0 0 0 0 0 0 0 0 GPRESSURE: 1530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1530 224.5201 2871.5608 3309.8900 2183.6383 -35.6946 -1181.2617 0.0000 28046.8665 0.0000 35419.5195 0.0000 35419.5195 35419.5195 0.0000 LINE MINIMIZER BRACKET: DX 0.000493077 0.00079228 DU -4.40078 11.3498 DUDX -17818.9 -20.983 28697.7 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 224.7020 2872.0005 3310.3401 2183.3332 -35.6967 -1181.3646 0.0000 28046.3166 0.0000 35419.6313 0.0000 35419.6313 35419.6313 0.0000 LINE MINIMIZER BRACKET: DX 0.000493077 7.9228e-05 DU -4.40078 0.111846 DUDX -17818.9 -20.983 2844.37 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 224.5357 2871.6032 3309.9299 2183.6072 -35.6948 -1181.2723 0.0000 28046.8115 0.0000 35419.5204 0.0000 35419.5204 35419.5204 0.0000 LINE MINIMIZER BRACKET: DX 0.000493077 7.9228e-06 DU -4.40078 0.000952681 DUDX -17818.9 -20.983 265.496 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 224.5216 2871.5651 3309.8940 2183.6352 -35.6947 -1181.2627 0.0000 28046.8611 0.0000 35419.5195 0.0000 35419.5195 35419.5195 0.0000 LINE MINIMIZER BRACKET: DX 0.000493077 7.9228e-07 DU -4.40078 2.05609e-05 DUDX -17818.9 -20.983 7.66424 LINE MINIMIZER REDUCING GRADIENT FROM 24425 TO 24.425 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 227.5926 2874.0334 3315.2320 2183.6277 -35.7180 -1183.0850 0.0000 28037.7921 0.0000 35419.4749 0.0000 35419.4749 35419.4749 0.0000 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 240.6990 2884.4641 3343.7125 2186.4022 -35.7364 -1183.2088 0.0000 28028.8061 0.0000 35465.1387 0.0000 35465.1387 35465.1387 0.0000 LINE MINIMIZER BRACKET: DX 0.000935224 0.000935224 DU -0.0446263 45.6638 DUDX -24425 24332.7 73428.1 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 224.8239 2871.8125 3309.6668 2183.2835 -35.7069 -1182.3887 0.0000 28042.3079 0.0000 35413.7989 0.0000 35413.7989 35413.7989 0.0000 LINE MINIMIZER BRACKET: DX 0.000468527 0.000466697 DU -5.72057 5.67594 DUDX -24425 -0.821492 24332.7 LINE MINIMIZER REDUCING GRADIENT FROM 28860.9 TO 28.8609 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 227.5170 2876.9755 3313.1335 2180.2865 -35.7309 -1182.5942 0.0000 28033.1383 0.0000 35412.7257 0.0000 35412.7257 35412.7257 0.0000 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 240.4012 2889.9889 3338.7534 2179.6154 -35.7492 -1181.1922 0.0000 28024.0554 0.0000 35455.8730 0.0000 35455.8730 35455.8730 0.0000 LINE MINIMIZER BRACKET: DX 0.000796205 0.000796205 DU -1.07319 43.1472 DUDX -28860.9 26263 82339.9 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 224.9913 2873.5495 3308.7303 2181.4216 -35.7202 -1182.6971 0.0000 28037.4886 0.0000 35407.7640 0.0000 35407.7640 35407.7640 0.0000 LINE MINIMIZER BRACKET: DX 0.000417537 0.000378669 DU -6.03492 4.96173 DUDX -28860.9 -27.0476 26263 LINE MINIMIZER REDUCING GRADIENT FROM 24641.9 TO 24.6419 PRESSURE: 1540 0 0 0 0 0 0 0 0 0 GPRESSURE: 1540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1540 226.6296 2872.4685 3314.2953 2184.3170 -35.7450 -1183.1710 0.0000 28028.1096 0.0000 35406.9040 0.0000 35406.9040 35406.9040 0.0000 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 239.5099 2879.1986 3342.0026 2189.7224 -35.7644 -1182.1000 0.0000 28018.8225 0.0000 35451.3917 0.0000 35451.3917 35451.3917 0.0000 LINE MINIMIZER BRACKET: DX 0.00094902 0.00094902 DU -0.859973 44.4877 DUDX -24641.9 22878.9 71039.6 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 224.4713 2872.0238 3308.8435 2182.6111 -35.7337 -1183.1348 0.0000 28032.6089 0.0000 35401.6900 0.0000 35401.6900 35401.6900 0.0000 LINE MINIMIZER BRACKET: DX 0.000492588 0.000456432 DU -6.07395 5.21398 DUDX -24641.9 -13.6973 22878.9 LINE MINIMIZER REDUCING GRADIENT FROM 27619.9 TO 27.6199 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 227.0515 2876.0418 3316.2505 2181.4889 -35.7601 -1182.4893 0.0000 28023.0656 0.0000 35405.6488 0.0000 35405.6488 35405.6488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000853624 DU 0 3.9588 DUDX -27619.9 -27619.9 37040.9 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 223.8486 2872.7146 3308.5528 2181.7852 -35.7457 -1183.0362 0.0000 28028.5122 0.0000 35396.6314 0.0000 35396.6314 35396.6314 0.0000 LINE MINIMIZER BRACKET: DX 0.00036545 0.000488174 DU -5.05868 9.01748 DUDX -27619.9 -43.139 37040.9 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 223.9603 2872.9233 3308.9057 2181.7141 -35.7473 -1183.0029 0.0000 28027.9662 0.0000 35396.7194 0.0000 35396.7194 35396.7194 0.0000 LINE MINIMIZER BRACKET: DX 0.00036545 4.88174e-05 DU -5.05868 0.0880868 DUDX -27619.9 -43.139 3651.32 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 223.8577 2872.7342 3308.5839 2181.7776 -35.7459 -1183.0331 0.0000 28028.4575 0.0000 35396.6320 0.0000 35396.6320 35396.6320 0.0000 LINE MINIMIZER BRACKET: DX 0.00036545 4.88174e-06 DU -5.05868 0.000636351 DUDX -27619.9 -43.139 326.178 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 223.8497 2872.7170 3308.5566 2181.7842 -35.7457 -1183.0358 0.0000 28028.5054 0.0000 35396.6313 0.0000 35396.6313 35396.6313 0.0000 LINE MINIMIZER BRACKET: DX 6.06925e-07 4.27482e-06 DU -6.47945e-06 0.00064283 DUDX -43.139 2.77488 326.178 LINE MINIMIZER REDUCING GRADIENT FROM 21993.2 TO 21.9932 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 227.5061 2871.4879 3318.1558 2187.0331 -35.7562 -1183.5487 0.0000 28018.6771 0.0000 35403.5551 0.0000 35403.5551 35403.5551 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106167 DU 0 6.92377 DUDX -21993.2 -21993.2 35047 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 223.6701 2871.3258 3308.2063 2183.3807 -35.7505 -1183.4080 0.0000 28024.7048 0.0000 35392.1292 0.0000 35392.1292 35392.1292 0.0000 LINE MINIMIZER BRACKET: DX 0.000409426 0.00065224 DU -4.50213 11.4259 DUDX -21993.2 -1.24182 35047 LINE MINIMIZER REDUCING GRADIENT FROM 25592 TO 25.592 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1550 227.0816 2871.8523 3313.5829 2184.0503 -35.7540 -1183.1878 0.0000 28014.6977 0.0000 35392.3230 0.0000 35392.3230 35392.3230 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000909724 DU 0 0.193811 DUDX -25592 -25592 26091.3 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 223.7947 2870.6346 3308.0081 2183.4098 -35.7530 -1183.4765 0.0000 28019.7317 0.0000 35386.3494 0.0000 35386.3494 35386.3494 0.0000 LINE MINIMIZER BRACKET: DX 0.000451107 0.000458617 DU -5.77985 5.97366 DUDX -25592 -18.6031 26091.3 LINE MINIMIZER REDUCING GRADIENT FROM 27137.7 TO 27.1377 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 226.7927 2867.0629 3314.6350 2187.2962 -35.7624 -1182.9584 0.0000 28009.5545 0.0000 35386.6204 0.0000 35386.6204 35386.6204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849037 DU 0 0.271007 DUDX -27137.7 -27137.7 27748.8 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 223.9503 2867.9026 3308.2720 2184.9921 -35.7584 -1183.3903 0.0000 28014.6918 0.0000 35380.6602 0.0000 35380.6602 35380.6602 0.0000 LINE MINIMIZER BRACKET: DX 0.000419583 0.000429454 DU -5.68921 5.96022 DUDX -27137.7 7.00753 27748.8 LINE MINIMIZER REDUCING GRADIENT FROM 27104.5 TO 27.1045 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 227.1565 2866.6091 3316.5584 2188.8700 -35.7827 -1182.1489 0.0000 28004.4474 0.0000 35385.7096 0.0000 35385.7096 35385.7096 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000834005 DU 0 5.04949 DUDX -27104.5 -27104.5 39282.5 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 223.9163 2866.4249 3307.7930 2186.2169 -35.7690 -1183.0467 0.0000 28010.4951 0.0000 35376.0305 0.0000 35376.0305 35376.0305 0.0000 LINE MINIMIZER BRACKET: DX 0.000340862 0.000493143 DU -4.6297 9.67919 DUDX -27104.5 -27.668 39282.5 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 224.0648 2866.3197 3308.1660 2186.4353 -35.7704 -1182.9784 0.0000 28009.8890 0.0000 35376.1259 0.0000 35376.1259 35376.1259 0.0000 LINE MINIMIZER BRACKET: DX 0.000340862 4.93143e-05 DU -4.6297 0.0954911 DUDX -27104.5 -27.668 3902.1 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 223.9294 2866.4131 3307.8252 2186.2382 -35.7691 -1183.0401 0.0000 28010.4345 0.0000 35376.0313 0.0000 35376.0313 35376.0313 0.0000 LINE MINIMIZER BRACKET: DX 0.000340862 4.93143e-06 DU -4.6297 0.000818933 DUDX -27104.5 -27.668 365.25 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 223.9176 2866.4237 3307.7961 2186.2190 -35.7690 -1183.0461 0.0000 28010.4890 0.0000 35376.0304 0.0000 35376.0304 35376.0304 0.0000 LINE MINIMIZER BRACKET: DX 4.93143e-07 4.43829e-06 DU -1.18347e-05 0.000830767 DUDX -27.668 11.6232 365.25 LINE MINIMIZER REDUCING GRADIENT FROM 26181.8 TO 26.1818 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 227.4438 2867.9622 3312.4845 2184.9067 -35.7767 -1181.3899 0.0000 28000.1325 0.0000 35375.7630 0.0000 35375.7630 35375.7630 0.0000 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 244.0554 2877.1485 3336.6671 2185.9632 -35.7791 -1178.4476 0.0000 27989.8549 0.0000 35419.4624 0.0000 35419.4624 35419.4624 0.0000 LINE MINIMIZER BRACKET: DX 0.000851457 0.000851457 DU -0.267452 43.6994 DUDX -26181.8 25510.6 77169.9 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 224.0842 2866.2507 3307.7030 2185.2591 -35.7736 -1182.3663 0.0000 28005.2380 0.0000 35370.3951 0.0000 35370.3951 35370.3951 0.0000 LINE MINIMIZER BRACKET: DX 0.000430907 0.00042055 DU -5.63535 5.3679 DUDX -26181.8 11.3985 25510.6 LINE MINIMIZER REDUCING GRADIENT FROM 23686 TO 23.686 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 227.1215 2867.5912 3318.0877 2184.3062 -35.7863 -1180.7297 0.0000 27994.5905 0.0000 35375.1812 0.0000 35375.1812 35375.1812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000939496 DU 0 4.78608 DUDX -23686 -23686 33948.3 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 224.0002 2865.9510 3308.1151 2184.5152 -35.7795 -1181.8406 0.0000 28000.8473 0.0000 35365.8088 0.0000 35365.8088 35365.8088 0.0000 LINE MINIMIZER BRACKET: DX 0.000386599 0.000552897 DU -4.58627 9.37235 DUDX -23686 -23.9371 33948.3 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 224.1406 2866.0053 3308.6147 2184.4490 -35.7802 -1181.7486 0.0000 28000.2204 0.0000 35365.9012 0.0000 35365.9012 35365.9012 0.0000 LINE MINIMIZER BRACKET: DX 0.000386599 5.52897e-05 DU -4.58627 0.0923437 DUDX -23686 -23.9371 3367.65 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 224.0125 2865.9553 3308.1601 2184.5081 -35.7796 -1181.8315 0.0000 28000.7846 0.0000 35365.8095 0.0000 35365.8095 35365.8095 0.0000 LINE MINIMIZER BRACKET: DX 0.000386599 5.52897e-06 DU -4.58627 0.000711274 DUDX -23686 -23.9371 315.17 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 224.0014 2865.9514 3308.1196 2184.5145 -35.7795 -1181.8397 0.0000 28000.8410 0.0000 35365.8087 0.0000 35365.8087 35365.8087 0.0000 LINE MINIMIZER BRACKET: DX 5.52897e-07 4.97607e-06 DU -7.82025e-05 0.000789477 DUDX -23.9371 9.97303 315.17 LINE MINIMIZER REDUCING GRADIENT FROM 27702.6 TO 27.7026 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 226.3711 2865.1746 3310.1635 2187.6390 -35.7975 -1180.9515 0.0000 27989.9273 0.0000 35362.5264 0.0000 35362.5264 35362.5264 0.0000 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 239.6400 2871.2167 3329.0277 2192.7699 -35.8103 -1178.8849 0.0000 27979.0902 0.0000 35397.0492 0.0000 35397.0492 35397.0492 0.0000 LINE MINIMIZER BRACKET: DX 0.000801142 0.000801142 DU -3.28237 34.5229 DUDX -27702.6 19479.5 66768.4 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 224.0805 2864.6717 3307.2685 2186.1041 -35.7907 -1181.4593 0.0000 27994.4268 0.0000 35359.3016 0.0000 35359.3016 35359.3016 0.0000 LINE MINIMIZER BRACKET: DX 0.000470182 0.00033096 DU -6.50717 3.2248 DUDX -27702.6 7.16824 19479.5 LINE MINIMIZER REDUCING GRADIENT FROM 28386.6 TO 28.3866 PRESSURE: 1570 0 0 0 0 0 0 0 0 0 GPRESSURE: 1570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1570 225.0371 2865.9191 3311.2124 2185.4764 -35.8027 -1179.9594 0.0000 27983.3202 0.0000 35355.2032 0.0000 35355.2032 35355.2032 0.0000 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 234.4173 2873.3318 3333.3695 2186.8261 -35.8095 -1177.3129 0.0000 27972.2895 0.0000 35387.1119 0.0000 35387.1119 35387.1119 0.0000 LINE MINIMIZER BRACKET: DX 0.000775282 0.000775282 DU -4.09841 31.9087 DUDX -28386.6 17856.4 64575.5 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 223.6819 2864.7094 3307.5350 2185.4846 -35.7987 -1180.6719 0.0000 27987.5963 0.0000 35352.5367 0.0000 35352.5367 35352.5367 0.0000 LINE MINIMIZER BRACKET: DX 0.000476187 0.000299094 DU -6.76484 2.66643 DUDX -28386.6 -16.244 17856.4 LINE MINIMIZER REDUCING GRADIENT FROM 33266.8 TO 33.2668 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 224.8437 2868.3609 3311.6771 2183.5604 -35.7907 -1179.9841 0.0000 27976.2711 0.0000 35348.9385 0.0000 35348.9385 35348.9385 0.0000 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 234.7245 2878.2339 3334.5744 2183.6783 -35.7776 -1178.1276 0.0000 27965.0240 0.0000 35382.3299 0.0000 35382.3299 35382.3299 0.0000 LINE MINIMIZER BRACKET: DX 0.000663154 0.000663154 DU -3.59825 33.3914 DUDX -33266.8 22418.8 78372 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 223.3409 2866.1451 3307.7449 2184.0886 -35.7945 -1180.3990 0.0000 27980.8211 0.0000 35345.9471 0.0000 35345.9471 35345.9471 0.0000 LINE MINIMIZER BRACKET: DX 0.00039619 0.000266964 DU -6.58964 2.99139 DUDX -33266.8 -3.31274 22418.8 LINE MINIMIZER REDUCING GRADIENT FROM 28630.4 TO 28.6304 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 223.9585 2872.0153 3313.2744 2180.7062 -35.7930 -1179.2690 0.0000 27969.1103 0.0000 35344.0026 0.0000 35344.0026 35344.0026 0.0000 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 234.4851 2884.3588 3339.9160 2179.6438 -35.7862 -1176.9241 0.0000 27957.4860 0.0000 35383.1794 0.0000 35383.1794 35383.1794 0.0000 LINE MINIMIZER BRACKET: DX 0.000783684 0.000783684 DU -1.94444 39.1767 DUDX -28630.4 23695 76380.7 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 222.4615 2868.5597 3308.1546 2181.9492 -35.7944 -1179.9275 0.0000 27974.4003 0.0000 35339.8035 0.0000 35339.8035 35339.8035 0.0000 LINE MINIMIZER BRACKET: DX 0.000428983 0.0003547 DU -6.14363 4.19919 DUDX -28630.4 -8.71203 23695 LINE MINIMIZER REDUCING GRADIENT FROM 31088.6 TO 31.0886 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 225.1611 2871.3598 3312.1148 2183.7454 -35.7871 -1179.1072 0.0000 27962.2180 0.0000 35339.7048 0.0000 35339.7048 35339.7048 0.0000 PRESSURE: 1580 0 0 0 0 0 0 0 0 0 GPRESSURE: 1580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1580 239.7493 2880.8325 3339.3848 2187.9361 -35.7742 -1177.0088 0.0000 27950.1280 0.0000 35385.2478 0.0000 35385.2478 35385.2478 0.0000 LINE MINIMIZER BRACKET: DX 0.000734961 0.000734961 DU -0.0986273 45.5429 DUDX -31088.6 30848.4 93189.8 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 222.3419 2869.1344 3307.2262 2182.5526 -35.7914 -1179.6705 0.0000 27968.2715 0.0000 35334.0647 0.0000 35334.0647 35334.0647 0.0000 LINE MINIMIZER BRACKET: DX 0.000369072 0.000365889 DU -5.73879 5.64016 DUDX -31088.6 -6.56152 30848.4 LINE MINIMIZER REDUCING GRADIENT FROM 25458.1 TO 25.4581 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 224.4377 2871.6538 3311.5512 2182.7726 -35.7815 -1177.3253 0.0000 27955.6550 0.0000 35332.9635 0.0000 35332.9635 35332.9635 0.0000 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 238.0643 2881.2987 3338.0567 2185.2620 -35.7654 -1173.7115 0.0000 27943.1382 0.0000 35376.3429 0.0000 35376.3429 35376.3429 0.0000 LINE MINIMIZER BRACKET: DX 0.00091304 0.00091304 DU -1.10115 43.3794 DUDX -25458.1 23091.8 72015.6 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 222.0114 2869.5715 3306.7326 2182.3851 -35.7870 -1178.5921 0.0000 27961.6379 0.0000 35327.9594 0.0000 35327.9594 35327.9594 0.0000 LINE MINIMIZER BRACKET: DX 0.00047918 0.000433861 DU -6.10529 5.00414 DUDX -25458.1 -12.6328 23091.8 LINE MINIMIZER REDUCING GRADIENT FROM 31341 TO 31.341 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 224.4502 2868.6984 3314.4922 2185.0451 -35.7785 -1177.3870 0.0000 27948.4632 0.0000 35327.9836 0.0000 35327.9836 35327.9836 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000757729 DU 0 0.0242014 DUDX -31341 -31341 31344.4 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 221.9250 2868.1916 3307.4116 2183.3977 -35.7835 -1178.1518 0.0000 27955.0442 0.0000 35322.0349 0.0000 35322.0349 35322.0349 0.0000 LINE MINIMIZER BRACKET: DX 0.000378479 0.00037925 DU -5.92452 5.94872 DUDX -31341 15.4965 31344.4 LINE MINIMIZER REDUCING GRADIENT FROM 30484.9 TO 30.4849 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 223.1072 2874.2369 3313.5627 2182.7604 -35.7869 -1177.3903 0.0000 27941.1528 0.0000 35321.6428 0.0000 35321.6428 35321.6428 0.0000 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 235.9865 2888.2595 3344.7806 2184.8731 -35.7835 -1175.1214 0.0000 27927.3773 0.0000 35370.3720 0.0000 35370.3720 35370.3720 0.0000 LINE MINIMIZER BRACKET: DX 0.000808094 0.000808094 DU -0.39204 48.7292 DUDX -30484.9 29723.1 91075.8 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 221.0857 2870.2696 3307.4242 2182.7319 -35.7861 -1177.9444 0.0000 27947.9728 0.0000 35315.7536 0.0000 35315.7536 35315.7536 0.0000 LINE MINIMIZER BRACKET: DX 0.000410536 0.000397558 DU -6.28121 5.88917 DUDX -30484.9 -52.9296 29723.1 PRESSURE: 1590 0 0 0 0 0 0 0 0 0 GPRESSURE: 1590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1590 221.1619 2870.5797 3307.7656 2182.7049 -35.7862 -1177.9049 0.0000 27947.2896 0.0000 35315.8105 0.0000 35315.8105 35315.8105 0.0000 LINE MINIMIZER BRACKET: DX 0.000410536 3.97558e-05 DU -6.28121 0.0568345 DUDX -30484.9 -52.9296 2912.7 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 221.0921 2870.2997 3307.4556 2182.7289 -35.7861 -1177.9406 0.0000 27947.9044 0.0000 35315.7540 0.0000 35315.7540 35315.7540 0.0000 LINE MINIMIZER BRACKET: DX 0.000410536 3.97558e-06 DU -6.28121 0.00031428 DUDX -30484.9 -52.9296 243.508 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 221.0869 2870.2756 3307.4304 2182.7313 -35.7861 -1177.9437 0.0000 27947.9591 0.0000 35315.7536 0.0000 35315.7536 35315.7536 0.0000 LINE MINIMIZER BRACKET: DX 7.97176e-07 3.17841e-06 DU -6.09197e-05 0.000375199 DUDX -52.9296 6.51036 243.508 LINE MINIMIZER REDUCING GRADIENT FROM 30475.3 TO 30.4753 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 223.3386 2875.1874 3316.0098 2184.4111 -35.7771 -1176.6244 0.0000 27933.2452 0.0000 35319.7905 0.0000 35319.7905 35319.7905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849823 DU 0 4.03693 DUDX -30475.3 -30475.3 39998.4 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 220.4376 2871.3392 3307.0954 2183.0559 -35.7831 -1177.5737 0.0000 27941.5788 0.0000 35310.1501 0.0000 35310.1501 35310.1501 0.0000 LINE MINIMIZER BRACKET: DX 0.00036761 0.000482212 DU -5.60346 9.64038 DUDX -30475.3 -6.0968 39998.4 LINE MINIMIZER REDUCING GRADIENT FROM 30347.7 TO 30.3477 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 223.9265 2872.6867 3312.9359 2185.5848 -35.7789 -1176.0314 0.0000 27926.7912 0.0000 35310.1148 0.0000 35310.1148 35310.1148 0.0000 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 240.8671 2882.4696 3344.6146 2190.9428 -35.7672 -1172.7666 0.0000 27912.1348 0.0000 35362.4951 0.0000 35362.4951 35362.4951 0.0000 LINE MINIMIZER BRACKET: DX 0.000854207 0.000854207 DU -0.035291 52.3803 DUDX -30347.7 30441.2 92431.2 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 220.5241 2870.9675 3306.8088 2183.9697 -35.7819 -1177.0051 0.0000 27934.1589 0.0000 35303.6421 0.0000 35303.6421 35303.6421 0.0000 LINE MINIMIZER BRACKET: DX 0.000427682 0.000426524 DU -6.50806 6.47277 DUDX -30347.7 -44.6813 30441.2 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 220.7150 2871.0453 3307.1324 2184.0996 -35.7817 -1176.9263 0.0000 27933.4205 0.0000 35303.7048 0.0000 35303.7048 35303.7048 0.0000 LINE MINIMIZER BRACKET: DX 0.000427682 4.26524e-05 DU -6.50806 0.0627007 DUDX -30347.7 -44.6813 2992 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 220.5417 2870.9744 3306.8383 2183.9824 -35.7819 -1176.9974 0.0000 27934.0850 0.0000 35303.6424 0.0000 35303.6424 35303.6424 0.0000 LINE MINIMIZER BRACKET: DX 0.000427682 4.26524e-06 DU -6.50806 0.000369069 DUDX -30347.7 -44.6813 258.858 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 220.5271 2870.9687 3306.8138 2183.9719 -35.7819 -1177.0038 0.0000 27934.1464 0.0000 35303.6421 0.0000 35303.6421 35303.6421 0.0000 LINE MINIMIZER BRACKET: DX 0.000427682 7.26223e-07 DU -6.50806 6.06225e-05 DUDX -30347.7 -44.6813 6.99907 LINE MINIMIZER REDUCING GRADIENT FROM 29290.9 TO 29.2909 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 224.6958 2870.5894 3314.0102 2185.5228 -35.7750 -1175.1629 0.0000 27919.5417 0.0000 35303.4221 0.0000 35303.4221 35303.4221 0.0000 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 240.8853 2878.5147 3346.8886 2189.8413 -35.7610 -1171.6273 0.0000 27905.0674 0.0000 35353.8089 0.0000 35353.8089 35353.8089 0.0000 LINE MINIMIZER BRACKET: DX 0.000868245 0.000868245 DU -0.220037 50.3869 DUDX -29290.9 28813.6 87377 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 221.1451 2869.7460 3307.2193 2184.4078 -35.7794 -1176.2765 0.0000 27926.7644 0.0000 35297.2268 0.0000 35297.2268 35297.2268 0.0000 LINE MINIMIZER BRACKET: DX 0.000437907 0.000430337 DU -6.41537 6.19533 DUDX -29290.9 -7.30414 28813.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 32906.3 TO 32.9063 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 300.6096 2891.7745 4040.8068 2252.1112 -35.8014 -1176.2705 0.0000 27926.0684 0.0000 36199.2985 0.0000 36199.2985 36199.2985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00354592 DU 0 902.072 DUDX -32906.3 -32906.3 535856 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 219.8905 2867.4407 3308.8552 2185.4002 -35.7814 -1176.6553 0.0000 27926.6849 0.0000 35295.8348 0.0000 35295.8348 35295.8348 0.0000 LINE MINIMIZER BRACKET: DX 0.000354592 0.00319132 DU -1.39192 903.464 DUDX -32906.3 25104.5 535856 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 220.1818 2868.3147 3306.1656 2184.8128 -35.7805 -1176.5018 0.0000 27926.7190 0.0000 35293.9116 0.0000 35293.9116 35293.9116 0.0000 LINE MINIMIZER BRACKET: DX 0.00020127 0.000153322 DU -3.31516 1.92324 DUDX -32906.3 -14.1147 25104.5 LINE MINIMIZER REDUCING GRADIENT FROM 15518.1 TO 15.5181 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 336.4918 2900.6047 3460.1818 2205.5038 -35.7914 -1183.0959 0.0000 27925.4241 0.0000 35609.3188 0.0000 35609.3188 35609.3188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472023 DU 0 315.407 DUDX -15518.1 -15518.1 147118 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 219.2703 2866.4412 3306.1462 2185.3183 -35.7816 -1177.4205 0.0000 27926.5847 0.0000 35290.5587 0.0000 35290.5587 35290.5587 0.0000 LINE MINIMIZER BRACKET: DX 0.000472023 0.0042482 DU -3.35293 318.76 DUDX -15518.1 1293.22 147118 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 219.2363 2866.5775 3305.9861 2185.2518 -35.7815 -1177.3312 0.0000 27926.5980 0.0000 35290.5371 0.0000 35290.5371 35290.5371 0.0000 LINE MINIMIZER BRACKET: DX 0.00042482 4.72023e-05 DU -3.37448 0.021543 DUDX -15518.1 -382.966 1293.22 PRESSURE: 1610 0 0 0 0 0 0 0 0 0 GPRESSURE: 1610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1610 219.2416 2866.5454 3306.0195 2185.2667 -35.7815 -1177.3516 0.0000 27926.5950 0.0000 35290.5351 0.0000 35290.5351 35290.5351 0.0000 LINE MINIMIZER BRACKET: DX 1.07682e-05 3.64341e-05 DU -0.00206115 0.0236042 DUDX -382.966 -0.47877 1293.22 LINE MINIMIZER REDUCING GRADIENT FROM 17784.4 TO 17.7844 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 300.7461 2897.2047 3471.1731 2201.2375 -35.8465 -1181.3089 0.0000 27924.8746 0.0000 35578.0805 0.0000 35578.0805 35578.0805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388415 DU 0 287.545 DUDX -17784.4 -17784.4 164064 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 219.5645 2864.5788 3305.3039 2185.2770 -35.7878 -1178.1209 0.0000 27926.4168 0.0000 35287.2322 0.0000 35287.2322 35287.2322 0.0000 LINE MINIMIZER BRACKET: DX 0.000388415 0.00349573 DU -3.30288 290.848 DUDX -17784.4 783.862 164064 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 219.4543 2864.7250 3305.1990 2185.2599 -35.7872 -1178.0477 0.0000 27926.4345 0.0000 35287.2378 0.0000 35287.2378 35287.2378 0.0000 LINE MINIMIZER BRACKET: DX 3.88415e-05 0.00349573 DU -0.00562394 290.848 DUDX -1074.58 783.862 164064 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 219.5159 2864.6391 3305.2548 2185.2693 -35.7876 -1178.0901 0.0000 27926.4243 0.0000 35287.2257 0.0000 35287.2257 35287.2257 0.0000 LINE MINIMIZER BRACKET: DX 2.24487e-05 1.63927e-05 DU -0.0120732 0.0064493 DUDX -1074.58 -0.513571 783.862 LINE MINIMIZER REDUCING GRADIENT FROM 16661.8 TO 16.6618 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 277.6225 2880.4090 3416.4395 2210.2606 -35.8162 -1183.7965 0.0000 27923.9904 0.0000 35489.1093 0.0000 35489.1093 35489.1093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00360582 DU 0 201.884 DUDX -16661.8 -16661.8 127463 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 219.8695 2861.5597 3304.6481 2186.5797 -35.7909 -1179.1739 0.0000 27926.1379 0.0000 35283.8302 0.0000 35283.8302 35283.8302 0.0000 LINE MINIMIZER BRACKET: DX 0.000413485 0.00319234 DU -3.39556 205.279 DUDX -16661.8 223.294 127463 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 219.7606 2861.8107 3304.5488 2186.4304 -35.7906 -1179.0706 0.0000 27926.1666 0.0000 35283.8559 0.0000 35283.8559 35283.8559 0.0000 LINE MINIMIZER BRACKET: DX 4.13485e-05 0.00319234 DU -0.0256786 205.279 DUDX -1461.26 223.294 127463 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 219.8542 2861.5922 3304.6329 2186.5597 -35.7909 -1179.1603 0.0000 27926.1418 0.0000 35283.8297 0.0000 35283.8297 35283.8297 0.0000 LINE MINIMIZER BRACKET: DX 3.58809e-05 5.46762e-06 DU -0.0261647 0.000486037 DUDX -1461.26 0.593213 223.294 LINE MINIMIZER REDUCING GRADIENT FROM 16508.2 TO 16.5082 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 251.5009 2890.5111 3387.6091 2189.5799 -35.8321 -1184.8616 0.0000 27923.2547 0.0000 35421.7621 0.0000 35421.7621 35421.7621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00299715 DU 0 137.932 DUDX -16508.2 -16508.2 108353 PRESSURE: 1620 0 0 0 0 0 0 0 0 0 GPRESSURE: 1620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1620 219.6046 2861.9158 3303.6550 2185.7442 -35.7964 -1180.3141 0.0000 27925.7543 0.0000 35280.5634 0.0000 35280.5634 35280.5634 0.0000 LINE MINIMIZER BRACKET: DX 0.000395635 0.00260152 DU -3.26629 141.199 DUDX -16508.2 2.69566 108353 LINE MINIMIZER REDUCING GRADIENT FROM 18319.3 TO 18.3193 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 244.6377 2871.5147 3352.2656 2193.0511 -35.8337 -1187.3535 0.0000 27922.4641 0.0000 35360.7461 0.0000 35360.7461 35360.7461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237571 DU 0 80.1827 DUDX -18319.3 -18319.3 85584.7 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 219.3938 2860.5661 3303.2290 2186.1470 -35.8031 -1181.9552 0.0000 27925.1697 0.0000 35276.7472 0.0000 35276.7472 35276.7472 0.0000 LINE MINIMIZER BRACKET: DX 0.00041791 0.0019578 DU -3.81617 83.9989 DUDX -18319.3 51.0927 85584.7 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 219.3263 2860.6427 3303.0981 2186.0897 -35.8025 -1181.7989 0.0000 27925.2280 0.0000 35276.7834 0.0000 35276.7834 35276.7834 0.0000 LINE MINIMIZER BRACKET: DX 4.1791e-05 0.0019578 DU -0.0361824 83.9989 DUDX -1784.73 51.0927 85584.7 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 219.3861 2860.5732 3303.2142 2186.1411 -35.8031 -1181.9397 0.0000 27925.1756 0.0000 35276.7474 0.0000 35276.7474 35276.7474 0.0000 LINE MINIMIZER BRACKET: DX 4.1791e-06 0.0019578 DU -0.000198907 83.9989 DUDX -132.476 51.0927 85584.7 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 219.3918 2860.5679 3303.2251 2186.1454 -35.8031 -1181.9512 0.0000 27925.1712 0.0000 35276.7471 0.0000 35276.7471 35276.7471 0.0000 LINE MINIMIZER BRACKET: DX 3.0973e-06 1.0818e-06 DU -0.000283563 8.46555e-05 DUDX -132.476 3.57468 51.0927 LINE MINIMIZER REDUCING GRADIENT FROM 17482.5 TO 17.4825 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 242.0140 2862.8409 3345.4922 2194.9067 -35.8224 -1187.5536 0.0000 27921.8538 0.0000 35343.7317 0.0000 35343.7317 35343.7317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223513 DU 0 66.9846 DUDX -17482.5 -17482.5 77192.3 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 219.6418 2858.7372 3302.4603 2186.9295 -35.8068 -1183.3572 0.0000 27924.5551 0.0000 35273.1601 0.0000 35273.1601 35273.1601 0.0000 LINE MINIMIZER BRACKET: DX 0.000411743 0.00182339 DU -3.58708 70.5717 DUDX -17482.5 53.6774 77192.3 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 219.5370 2858.8747 3302.3621 2186.8342 -35.8064 -1183.2243 0.0000 27924.6167 0.0000 35273.1939 0.0000 35273.1939 35273.1939 0.0000 LINE MINIMIZER BRACKET: DX 4.11743e-05 0.00182339 DU -0.0338835 70.5717 DUDX -1698.56 53.6774 77192.3 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 219.6306 2858.7505 3302.4487 2186.9198 -35.8068 -1183.3440 0.0000 27924.5612 0.0000 35273.1602 0.0000 35273.1602 35273.1602 0.0000 LINE MINIMIZER BRACKET: DX 4.11743e-06 0.00182339 DU -9.65276e-05 70.5717 DUDX -121.529 53.6774 77192.3 PRESSURE: 1630 0 0 0 0 0 0 0 0 0 GPRESSURE: 1630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1630 219.6379 2858.7418 3302.4562 2186.9262 -35.8068 -1183.3526 0.0000 27924.5573 0.0000 35273.1601 0.0000 35273.1601 35273.1601 0.0000 LINE MINIMIZER BRACKET: DX 2.68453e-06 1.43289e-06 DU -9.94472e-05 2.91965e-06 DUDX -121.529 -7.29555 53.6774 LINE MINIMIZER REDUCING GRADIENT FROM 18898.4 TO 18.8984 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 232.8279 2855.4030 3328.4660 2194.4120 -35.7978 -1188.1406 0.0000 27921.2088 0.0000 35308.3793 0.0000 35308.3793 35308.3793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188572 DU 0 35.2192 DUDX -18898.4 -18898.4 56271.4 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 220.0382 2855.8871 3301.7426 2188.0425 -35.8047 -1184.9411 0.0000 27923.7104 0.0000 35268.6751 0.0000 35268.6751 35268.6751 0.0000 LINE MINIMIZER BRACKET: DX 0.00047421 0.00141151 DU -4.48493 39.7041 DUDX -18898.4 -12.9476 56271.4 LINE MINIMIZER REDUCING GRADIENT FROM 24127 TO 24.127 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 228.1379 2850.1044 3310.5136 2197.6515 -35.8081 -1190.6996 0.0000 27920.2861 0.0000 35280.1858 0.0000 35280.1858 35280.1858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001384 DU 0 11.5106 DUDX -24127 -24127 40786.3 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 220.5217 2851.8118 3299.9342 2191.0568 -35.8063 -1187.4863 0.0000 27922.4322 0.0000 35262.4642 0.0000 35262.4642 35262.4642 0.0000 LINE MINIMIZER BRACKET: DX 0.000514609 0.000869395 DU -6.21094 17.7216 DUDX -24127 -7.90478 40786.3 LINE MINIMIZER REDUCING GRADIENT FROM 29891.3 TO 29.8913 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 226.0939 2855.8359 3308.0704 2193.3611 -35.8009 -1193.2109 0.0000 27918.8788 0.0000 35273.2283 0.0000 35273.2283 35273.2283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001076 DU 0 10.7641 DUDX -29891.3 -29891.3 49922.6 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 220.5804 2851.6102 3297.6598 2191.2972 -35.8046 -1190.0020 0.0000 27921.0964 0.0000 35256.4375 0.0000 35256.4375 35256.4375 0.0000 LINE MINIMIZER BRACKET: DX 0.000403096 0.000672907 DU -6.02667 16.7908 DUDX -29891.3 -7.48139 49922.6 LINE MINIMIZER REDUCING GRADIENT FROM 25757.2 TO 25.7572 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 227.3187 2856.4374 3308.3994 2190.8192 -35.7727 -1194.9421 0.0000 27917.1869 0.0000 35269.4469 0.0000 35269.4469 35269.4469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122362 DU 0 13.0094 DUDX -25757.2 -25757.2 47069.3 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 220.2340 2851.5291 3296.6412 2190.6316 -35.7936 -1192.0948 0.0000 27919.7084 0.0000 35250.8558 0.0000 35250.8558 35250.8558 0.0000 LINE MINIMIZER BRACKET: DX 0.000433058 0.000790566 DU -5.58176 18.5911 DUDX -25757.2 -15.2361 47069.3 LINE MINIMIZER REDUCING GRADIENT FROM 24254.5 TO 24.2545 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 230.3773 2856.2128 3318.2318 2193.9745 -35.7637 -1196.0400 0.0000 27915.3588 0.0000 35282.3515 0.0000 35282.3515 35282.3515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129926 DU 0 31.4957 DUDX -24254.5 -24254.5 72806.9 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 220.1917 2851.1884 3295.2777 2190.7909 -35.7863 -1193.3713 0.0000 27918.6165 0.0000 35246.9076 0.0000 35246.9076 35246.9076 0.0000 LINE MINIMIZER BRACKET: DX 0.000324902 0.000974355 DU -3.94819 35.4439 DUDX -24254.5 -37.0123 72806.9 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 220.5125 2851.2828 3295.7472 2190.9266 -35.7841 -1193.7163 0.0000 27918.2896 0.0000 35247.2584 0.0000 35247.2584 35247.2584 0.0000 LINE MINIMIZER BRACKET: DX 0.000324902 9.74355e-05 DU -3.94819 0.350823 DUDX -24254.5 -37.0123 7238.81 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 220.2168 2851.1938 3295.3064 2190.8026 -35.7861 -1193.4066 0.0000 27918.5838 0.0000 35246.9108 0.0000 35246.9108 35246.9108 0.0000 LINE MINIMIZER BRACKET: DX 0.000324902 9.74355e-06 DU -3.94819 0.00323673 DUDX -24254.5 -37.0123 690.331 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 220.1941 2851.1889 3295.2804 2190.7920 -35.7863 -1193.3749 0.0000 27918.6133 0.0000 35246.9077 0.0000 35246.9077 35246.9077 0.0000 LINE MINIMIZER BRACKET: DX 0.000324902 9.74355e-07 DU -3.94819 0.000105127 DUDX -24254.5 -37.0123 35.7195 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 220.1920 2851.1885 3295.2781 2190.7910 -35.7863 -1193.3718 0.0000 27918.6161 0.0000 35246.9076 0.0000 35246.9076 35246.9076 0.0000 LINE MINIMIZER BRACKET: DX 0.000324902 1.24436e-07 DU -3.94819 6.02367e-05 DUDX -24254.5 -37.0123 -27.7238 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 220.1917 2851.1884 3295.2777 2190.7909 -35.7863 -1193.3713 0.0000 27918.6165 0.0000 35246.9076 0.0000 35246.9076 35246.9076 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18616.3 TO 18.6163 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 233.9006 2851.7478 3317.1013 2196.6457 -35.7522 -1197.1851 0.0000 27913.6713 0.0000 35280.1292 0.0000 35280.1292 35280.1292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171972 DU 0 33.2217 DUDX -18616.3 -18616.3 57086.7 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 220.0579 2849.4773 3294.8320 2191.6149 -35.7782 -1194.6099 0.0000 27917.3980 0.0000 35242.9921 0.0000 35242.9921 35242.9921 0.0000 LINE MINIMIZER BRACKET: DX 0.000421976 0.00129774 DU -3.91549 37.1372 DUDX -18616.3 49.522 57086.7 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 219.9691 2849.5944 3294.7055 2191.5146 -35.7790 -1194.4950 0.0000 27917.5198 0.0000 35243.0294 0.0000 35243.0294 35243.0294 0.0000 LINE MINIMIZER BRACKET: DX 4.21976e-05 0.00129774 DU -0.0373085 37.1372 DUDX -1814.63 49.522 57086.7 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 220.0480 2849.4885 3294.8176 2191.6047 -35.7783 -1194.5985 0.0000 27917.4102 0.0000 35242.9923 0.0000 35242.9923 35242.9923 0.0000 LINE MINIMIZER BRACKET: DX 4.21976e-06 0.00129774 DU -0.000231925 37.1372 DUDX -136.868 49.522 57086.7 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1650 220.0556 2849.4800 3294.8285 2191.6125 -35.7782 -1194.6072 0.0000 27917.4009 0.0000 35242.9921 0.0000 35242.9921 35242.9921 0.0000 LINE MINIMIZER BRACKET: DX 3.21974e-06 1.00002e-06 DU -0.000254425 2.24998e-05 DUDX -136.868 5.35098 49.522 LINE MINIMIZER REDUCING GRADIENT FROM 18669.7 TO 18.6697 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 232.6106 2865.2111 3327.4777 2187.4517 -35.7573 -1196.9472 0.0000 27911.8978 0.0000 35291.9444 0.0000 35291.9444 35291.9444 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175876 DU 0 48.9523 DUDX -18669.7 -18669.7 74129.1 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 219.8968 2850.8186 3293.7907 2190.0557 -35.7742 -1195.3832 0.0000 27916.2907 0.0000 35239.6950 0.0000 35239.6950 35239.6950 0.0000 LINE MINIMIZER BRACKET: DX 0.000353048 0.00140572 DU -3.29702 52.2494 DUDX -18669.7 9.09771 74129.1 LINE MINIMIZER REDUCING GRADIENT FROM 18891.2 TO 18.8912 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 230.5636 2863.3686 3316.6090 2192.4620 -35.7549 -1198.9910 0.0000 27909.9902 0.0000 35278.2475 0.0000 35278.2475 35278.2475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017974 DU 0 38.5525 DUDX -18891.2 -18891.2 61219.6 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 219.4773 2851.5694 3292.4149 2189.8600 -35.7701 -1196.5976 0.0000 27914.8082 0.0000 35235.7621 0.0000 35235.7621 35235.7621 0.0000 LINE MINIMIZER BRACKET: DX 0.000420859 0.00137654 DU -3.93295 42.4854 DUDX -18891.2 171.914 61219.6 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 219.4386 2851.4342 3292.3641 2189.8587 -35.7706 -1196.4864 0.0000 27914.9564 0.0000 35235.7950 0.0000 35235.7950 35235.7950 0.0000 LINE MINIMIZER BRACKET: DX 4.20859e-05 0.00137654 DU -0.0328629 42.4854 DUDX -1726.26 171.914 61219.6 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 219.4726 2851.5552 3292.4080 2189.8597 -35.7702 -1196.5865 0.0000 27914.8231 0.0000 35235.7619 0.0000 35235.7619 35235.7619 0.0000 LINE MINIMIZER BRACKET: DX 3.78773e-05 4.20859e-06 DU -0.0330896 0.000226719 DUDX -1726.26 -17.8196 171.914 LINE MINIMIZER REDUCING GRADIENT FROM 20327.4 TO 20.3274 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 230.9450 2863.0649 3316.7153 2186.8549 -35.7760 -1197.5585 0.0000 27908.3156 0.0000 35272.5610 0.0000 35272.5610 35272.5610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162359 DU 0 36.7991 DUDX -20327.4 -20327.4 65602 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 219.2720 2852.2427 3291.5606 2188.4622 -35.7720 -1197.1813 0.0000 27913.2777 0.0000 35231.8619 0.0000 35231.8619 35231.8619 0.0000 LINE MINIMIZER BRACKET: DX 0.000383827 0.00123977 DU -3.89993 40.6991 DUDX -20327.4 8.74205 65602 LINE MINIMIZER REDUCING GRADIENT FROM 16875.8 TO 16.8758 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 233.6705 2861.0685 3317.3081 2186.0996 -35.7494 -1197.8103 0.0000 27906.5191 0.0000 35271.1062 0.0000 35271.1062 35271.1062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187458 DU 0 39.2442 DUDX -16875.8 -16875.8 58727.3 PRESSURE: 1660 0 0 0 0 0 0 0 0 0 GPRESSURE: 1660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1660 219.4883 2852.3620 3290.9680 2187.1820 -35.7674 -1197.6630 0.0000 27911.7633 0.0000 35228.3333 0.0000 35228.3333 35228.3333 0.0000 LINE MINIMIZER BRACKET: DX 0.000418333 0.00145624 DU -3.52862 42.7729 DUDX -16875.8 4.6918 58727.3 LINE MINIMIZER REDUCING GRADIENT FROM 16286.1 TO 16.2861 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 236.0853 2853.7928 3314.7666 2193.3737 -35.7443 -1199.6107 0.0000 27904.7126 0.0000 35267.3758 0.0000 35267.3758 35267.3758 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187534 DU 0 39.0425 DUDX -16286.1 -16286.1 57880.1 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 220.2810 2850.8571 3289.8441 2187.9435 -35.7628 -1198.3881 0.0000 27910.2098 0.0000 35224.9846 0.0000 35224.9846 35224.9846 0.0000 LINE MINIMIZER BRACKET: DX 0.000411561 0.00146378 DU -3.3487 42.3912 DUDX -16286.1 11.6934 57880.1 LINE MINIMIZER REDUCING GRADIENT FROM 18400 TO 18.4 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 230.3697 2862.1040 3302.6714 2183.6047 -35.7273 -1198.8057 0.0000 27903.2130 0.0000 35247.4298 0.0000 35247.4298 35247.4298 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016151 DU 0 22.4452 DUDX -18400 -18400 46258.6 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 220.4508 2852.1460 3288.4452 2186.1037 -35.7532 -1198.8554 0.0000 27908.2092 0.0000 35220.7463 0.0000 35220.7463 35220.7463 0.0000 LINE MINIMIZER BRACKET: DX 0.000460071 0.00115503 DU -4.23829 26.6835 DUDX -18400 -20.1323 46258.6 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 220.8310 2852.7093 3288.7254 2185.7173 -35.7507 -1198.9294 0.0000 27907.7079 0.0000 35221.0107 0.0000 35221.0107 35221.0107 0.0000 LINE MINIMIZER BRACKET: DX 0.000460071 0.000115503 DU -4.23829 0.264415 DUDX -18400 -20.1323 4598.52 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 220.4827 2852.1980 3288.4619 2186.0637 -35.7530 -1198.8636 0.0000 27908.1590 0.0000 35220.7487 0.0000 35220.7487 35220.7487 0.0000 LINE MINIMIZER BRACKET: DX 0.000460071 1.15503e-05 DU -4.23829 0.00241516 DUDX -18400 -20.1323 441.65 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 220.4539 2852.1512 3288.4468 2186.0997 -35.7532 -1198.8563 0.0000 27908.2042 0.0000 35220.7464 0.0000 35220.7464 35220.7464 0.0000 LINE MINIMIZER BRACKET: DX 0.000460071 1.15503e-06 DU -4.23829 4.62706e-05 DUDX -18400 -20.1323 26.045 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 220.4513 2852.1469 3288.4455 2186.1030 -35.7532 -1198.8556 0.0000 27908.2084 0.0000 35220.7464 0.0000 35220.7464 35220.7464 0.0000 LINE MINIMIZER BRACKET: DX 0.000460071 1.9316e-07 DU -4.23829 6.52572e-05 DUDX -18400 -20.1323 -12.41 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 220.4508 2852.1460 3288.4452 2186.1037 -35.7532 -1198.8554 0.0000 27908.2092 0.0000 35220.7463 0.0000 35220.7463 35220.7463 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18035.9 TO 18.0359 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 226.8716 2847.2373 3301.6759 2197.6814 -35.7201 -1201.1593 0.0000 27901.5942 0.0000 35238.1811 0.0000 35238.1811 35238.1811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152201 DU 0 17.4348 DUDX -18035.9 -18035.9 40897.2 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 220.4832 2848.9728 3287.4308 2189.1066 -35.7436 -1199.8750 0.0000 27906.1798 0.0000 35216.5546 0.0000 35216.5546 35216.5546 0.0000 LINE MINIMIZER BRACKET: DX 0.000465411 0.0010566 DU -4.19173 21.6265 DUDX -18035.9 17.3827 40897.2 LINE MINIMIZER REDUCING GRADIENT FROM 22998.9 TO 22.9989 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 224.6420 2854.8994 3295.0953 2188.3693 -35.7180 -1200.3419 0.0000 27899.9098 0.0000 35226.8560 0.0000 35226.8560 35226.8560 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011296 DU 0 10.3014 DUDX -22998.9 -22998.9 41296.5 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 220.0635 2849.5020 3286.1080 2188.3823 -35.7349 -1200.3503 0.0000 27903.9282 0.0000 35211.8988 0.0000 35211.8988 35211.8988 0.0000 LINE MINIMIZER BRACKET: DX 0.000404436 0.000725168 DU -4.65577 14.9571 DUDX -22998.9 -18.1993 41296.5 LINE MINIMIZER REDUCING GRADIENT FROM 19042.3 TO 19.0423 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 227.6966 2847.9656 3296.3900 2194.9021 -35.6918 -1202.5000 0.0000 27897.8497 0.0000 35226.6121 0.0000 35226.6121 35226.6121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129526 DU 0 14.7133 DUDX -19042.3 -19042.3 41697.2 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 220.3783 2847.6528 3285.0710 2189.9363 -35.7218 -1201.2923 0.0000 27902.0184 0.0000 35208.0426 0.0000 35208.0426 35208.0426 0.0000 LINE MINIMIZER BRACKET: DX 0.000405649 0.000889613 DU -3.85625 18.5695 DUDX -19042.3 22.3388 41697.2 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 220.2618 2847.7816 3284.9990 2189.7609 -35.7231 -1201.2090 0.0000 27902.2092 0.0000 35208.0804 0.0000 35208.0804 35208.0804 0.0000 LINE MINIMIZER BRACKET: DX 4.05649e-05 0.000889613 DU -0.0378203 18.5695 DUDX -1882.23 22.3388 41697.2 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 220.3658 2847.6651 3285.0620 2189.9185 -35.7219 -1201.2841 0.0000 27902.0374 0.0000 35208.0429 0.0000 35208.0429 35208.0429 0.0000 LINE MINIMIZER BRACKET: DX 4.05649e-06 0.000889613 DU -0.000274976 18.5695 DUDX -168.099 22.3388 41697.2 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 220.3767 2847.6543 3285.0698 2189.9341 -35.7218 -1201.2913 0.0000 27902.0207 0.0000 35208.0426 0.0000 35208.0426 35208.0426 0.0000 LINE MINIMIZER BRACKET: DX 3.55376e-06 5.02726e-07 DU -0.000277188 2.21196e-06 DUDX -168.099 -1.26225 22.3388 LINE MINIMIZER REDUCING GRADIENT FROM 17617.2 TO 17.6172 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 232.8889 2848.2360 3299.0704 2193.2260 -35.6922 -1202.6967 0.0000 27896.1643 0.0000 35231.1967 0.0000 35231.1967 35231.1967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133281 DU 0 23.1542 DUDX -17617.2 -17617.2 52372 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 221.3653 2846.5381 3283.8872 2190.3215 -35.7147 -1201.8574 0.0000 27900.5410 0.0000 35205.0809 0.0000 35205.0809 35205.0809 0.0000 LINE MINIMIZER BRACKET: DX 0.000335534 0.000997278 DU -2.96167 26.1158 DUDX -17617.2 -21.1848 52372 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 221.9384 2846.3702 3284.1465 2190.4940 -35.7125 -1201.9983 0.0000 27900.1019 0.0000 35205.3402 0.0000 35205.3402 35205.3402 0.0000 LINE MINIMIZER BRACKET: DX 0.000335534 9.97278e-05 DU -2.96167 0.259281 DUDX -17617.2 -21.1848 5220.19 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 221.4168 2846.5179 3283.9005 2190.3375 -35.7145 -1201.8720 0.0000 27900.4971 0.0000 35205.0834 0.0000 35205.0834 35205.0834 0.0000 LINE MINIMIZER BRACKET: DX 0.000335534 9.97278e-06 DU -2.96167 0.00250497 DUDX -17617.2 -21.1848 502.868 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 221.3704 2846.5361 3283.8884 2190.3231 -35.7147 -1201.8588 0.0000 27900.5366 0.0000 35205.0810 0.0000 35205.0810 35205.0810 0.0000 LINE MINIMIZER BRACKET: DX 0.000335534 9.97278e-07 DU -2.96167 5.26215e-05 DUDX -17617.2 -21.1848 31.2196 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 221.3660 2846.5378 3283.8873 2190.3217 -35.7147 -1201.8576 0.0000 27900.5403 0.0000 35205.0809 0.0000 35205.0809 35205.0809 0.0000 LINE MINIMIZER BRACKET: DX 1.42848e-07 8.5443e-07 DU -7.55724e-06 6.01787e-05 DUDX -21.1848 -13.6784 31.2196 LINE MINIMIZER REDUCING GRADIENT FROM 14364.4 TO 14.3644 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 232.7486 2843.5571 3299.4394 2196.5516 -35.6929 -1204.2032 0.0000 27894.6925 0.0000 35227.0932 0.0000 35227.0932 35227.0932 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156537 DU 0 22.0123 DUDX -14364.4 -14364.4 42307.4 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 222.3306 2844.5237 3283.2500 2191.4516 -35.7094 -1202.6512 0.0000 27899.0576 0.0000 35202.2528 0.0000 35202.2528 35202.2528 0.0000 LINE MINIMIZER BRACKET: DX 0.000395504 0.00116986 DU -2.82811 24.8404 DUDX -14364.4 53.9143 42307.4 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 222.1763 2844.6868 3283.1732 2191.3251 -35.7100 -1202.5779 0.0000 27899.2057 0.0000 35202.2791 0.0000 35202.2791 35202.2791 0.0000 LINE MINIMIZER BRACKET: DX 3.95504e-05 0.00116986 DU -0.0263053 24.8404 DUDX -1385.31 53.9143 42307.4 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 222.3146 2844.5396 3283.2409 2191.4388 -35.7095 -1202.6439 0.0000 27899.0723 0.0000 35202.2528 0.0000 35202.2528 35202.2528 0.0000 LINE MINIMIZER BRACKET: DX 3.95504e-06 0.00116986 DU -5.77725e-05 24.8404 DUDX -89.9791 53.9143 42307.4 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 222.3243 2844.5299 3283.2464 2191.4466 -35.7095 -1202.6483 0.0000 27899.0634 0.0000 35202.2528 0.0000 35202.2528 35202.2528 0.0000 LINE MINIMIZER BRACKET: DX 2.39908e-06 1.55596e-06 DU -8.32132e-05 2.54406e-05 DUDX -89.9791 -2.69425 53.9143 LINE MINIMIZER REDUCING GRADIENT FROM 15692.7 TO 15.6927 PRESSURE: 1690 0 0 0 0 0 0 0 0 0 GPRESSURE: 1690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1690 231.3696 2840.2634 3293.6086 2200.0174 -35.7157 -1204.4952 0.0000 27893.0472 0.0000 35218.0954 0.0000 35218.0954 35218.0954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140167 DU 0 15.8426 DUDX -15692.7 -15692.7 38397.1 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 223.0426 2842.0214 3282.2426 2193.5409 -35.7115 -1203.3994 0.0000 27897.3092 0.0000 35199.0457 0.0000 35199.0457 35199.0457 0.0000 LINE MINIMIZER BRACKET: DX 0.000407405 0.000994269 DU -3.20701 19.0496 DUDX -15692.7 -38.1857 38397.1 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 223.4543 2841.5670 3282.4961 2194.1013 -35.7120 -1203.5562 0.0000 27896.8818 0.0000 35199.2324 0.0000 35199.2324 35199.2324 0.0000 LINE MINIMIZER BRACKET: DX 0.000407405 9.94269e-05 DU -3.20701 0.186655 DUDX -15692.7 -38.1857 3793.48 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 223.0796 2841.9732 3282.2591 2193.5961 -35.7116 -1203.4155 0.0000 27897.2664 0.0000 35199.0472 0.0000 35199.0472 35199.0472 0.0000 LINE MINIMIZER BRACKET: DX 0.000407405 9.94269e-06 DU -3.20701 0.00147159 DUDX -15692.7 -38.1857 344.813 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 223.0463 2842.0165 3282.2442 2193.5465 -35.7115 -1203.4011 0.0000 27897.3048 0.0000 35199.0457 0.0000 35199.0457 35199.0457 0.0000 LINE MINIMIZER BRACKET: DX 1.01956e-06 8.92314e-06 DU -5.7124e-05 0.00152871 DUDX -38.1857 1.0863 344.813 LINE MINIMIZER REDUCING GRADIENT FROM 15739.8 TO 15.7398 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 230.2546 2841.5266 3295.6671 2198.2640 -35.7152 -1204.2966 0.0000 27890.9746 0.0000 35216.6752 0.0000 35216.6752 35216.6752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139624 DU 0 17.6295 DUDX -15739.8 -15739.8 41002.9 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 223.1768 2840.6369 3281.7886 2194.4338 -35.7128 -1203.8695 0.0000 27895.5429 0.0000 35195.9967 0.0000 35195.9967 35195.9967 0.0000 LINE MINIMIZER BRACKET: DX 0.000387372 0.00100887 DU -3.04902 20.6786 DUDX -15739.8 -2.24459 41002.9 LINE MINIMIZER REDUCING GRADIENT FROM 14143.4 TO 14.1434 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 230.9654 2840.9223 3299.2228 2200.6959 -35.7127 -1205.8243 0.0000 27888.6341 0.0000 35218.9035 0.0000 35218.9035 35218.9035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157794 DU 0 22.9069 DUDX -14143.4 -14143.4 43165.5 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 223.1892 2839.4455 3281.5380 2195.5248 -35.7131 -1204.5729 0.0000 27893.8325 0.0000 35193.2441 0.0000 35193.2441 35193.2441 0.0000 LINE MINIMIZER BRACKET: DX 0.000389344 0.0011886 DU -2.75259 25.6595 DUDX -14143.4 2.82132 43165.5 LINE MINIMIZER REDUCING GRADIENT FROM 13134.7 TO 13.1347 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 231.9813 2843.0049 3292.6044 2201.9684 -35.7036 -1206.1346 0.0000 27886.2296 0.0000 35213.9504 0.0000 35213.9504 35213.9504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174216 DU 0 20.7063 DUDX -13134.7 -13134.7 36883.5 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1700 223.2702 2838.9358 3280.3666 2196.7784 -35.7109 -1205.2271 0.0000 27891.8303 0.0000 35190.2432 0.0000 35190.2432 35190.2432 0.0000 LINE MINIMIZER BRACKET: DX 0.000457288 0.00128488 DU -3.00085 23.7071 DUDX -13134.7 8.25483 36883.5 LINE MINIMIZER REDUCING GRADIENT FROM 13890.8 TO 13.8908 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 229.2625 2839.6178 3294.3788 2204.0564 -35.6989 -1207.1141 0.0000 27884.2095 0.0000 35208.7121 0.0000 35208.7121 35208.7121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158342 DU 0 18.4688 DUDX -13890.8 -13890.8 37232.3 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 223.1748 2837.7702 3279.9269 2198.3055 -35.7080 -1205.9684 0.0000 27889.7526 0.0000 35187.2536 0.0000 35187.2536 35187.2536 0.0000 LINE MINIMIZER BRACKET: DX 0.000430351 0.00115307 DU -2.98962 21.4585 DUDX -13890.8 -3.10067 37232.3 LINE MINIMIZER REDUCING GRADIENT FROM 14787.2 TO 14.7872 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 227.4295 2845.6171 3289.1398 2198.9818 -35.7156 -1206.8916 0.0000 27882.1385 0.0000 35200.6996 0.0000 35200.6996 35200.6996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142433 DU 0 13.446 DUDX -14787.2 -14787.2 33723.1 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 222.5114 2838.7901 3279.3638 2198.1361 -35.7107 -1206.4779 0.0000 27887.4222 0.0000 35184.0352 0.0000 35184.0352 35184.0352 0.0000 LINE MINIMIZER BRACKET: DX 0.000434667 0.000989658 DU -3.21844 16.6644 DUDX -14787.2 -17.3452 33723.1 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 222.6007 2839.1910 3279.6496 2198.1436 -35.7112 -1206.5661 0.0000 27886.8925 0.0000 35184.2000 0.0000 35184.2000 35184.2000 0.0000 LINE MINIMIZER BRACKET: DX 0.000434667 9.89658e-05 DU -3.21844 0.16485 DUDX -14787.2 -17.3452 3349.27 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 222.5163 2838.8274 3279.3854 2198.1361 -35.7107 -1206.4872 0.0000 27887.3693 0.0000 35184.0368 0.0000 35184.0368 35184.0368 0.0000 LINE MINIMIZER BRACKET: DX 0.000434667 9.89658e-06 DU -3.21844 0.00158396 DUDX -14787.2 -17.3452 319.248 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 222.5119 2838.7938 3279.3659 2198.1361 -35.7107 -1206.4788 0.0000 27887.4169 0.0000 35184.0352 0.0000 35184.0352 35184.0352 0.0000 LINE MINIMIZER BRACKET: DX 9.89658e-07 8.90692e-06 DU -7.73356e-06 0.00159169 DUDX -17.3452 16.3134 319.248 LINE MINIMIZER REDUCING GRADIENT FROM 13540.6 TO 13.5406 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 226.8699 2842.0138 3294.3851 2203.2904 -35.7278 -1207.2715 0.0000 27879.7713 0.0000 35203.3312 0.0000 35203.3312 35203.3312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014979 DU 0 19.2961 DUDX -13540.6 -13540.6 39336.3 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 222.0378 2838.5256 3278.9739 2199.0380 -35.7154 -1206.8773 0.0000 27885.4518 0.0000 35181.4344 0.0000 35181.4344 35181.4344 0.0000 LINE MINIMIZER BRACKET: DX 0.000383807 0.00111409 DU -2.60074 21.8968 DUDX -13540.6 -9.36856 39336.3 LINE MINIMIZER REDUCING GRADIENT FROM 13116.5 TO 13.1165 PRESSURE: 1710 0 0 0 0 0 0 0 0 0 GPRESSURE: 1710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1710 225.6940 2843.7043 3290.4444 2199.8946 -35.7440 -1207.0125 0.0000 27877.6885 0.0000 35194.6692 0.0000 35194.6692 35194.6692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150689 DU 0 13.2348 DUDX -13116.5 -13116.5 30727 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 221.3823 2838.9571 3278.9138 2198.9390 -35.7243 -1207.1189 0.0000 27883.1205 0.0000 35178.4695 0.0000 35178.4695 35178.4695 0.0000 LINE MINIMIZER BRACKET: DX 0.000451271 0.00105562 DU -2.96496 16.1998 DUDX -13116.5 -17.4285 30727 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 221.4449 2839.1962 3279.3300 2198.9597 -35.7264 -1207.1509 0.0000 27882.5760 0.0000 35178.6297 0.0000 35178.6297 35178.6297 0.0000 LINE MINIMIZER BRACKET: DX 0.000451271 0.000105562 DU -2.96496 0.16019 DUDX -13116.5 -17.4285 3051.99 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 221.3848 2838.9786 3278.9480 2198.9404 -35.7245 -1207.1225 0.0000 27883.0662 0.0000 35178.4710 0.0000 35178.4710 35178.4710 0.0000 LINE MINIMIZER BRACKET: DX 0.000451271 1.05562e-05 DU -2.96496 0.00154032 DUDX -13116.5 -17.4285 289.449 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 221.3825 2838.9592 3278.9171 2198.9392 -35.7243 -1207.1193 0.0000 27883.1152 0.0000 35178.4695 0.0000 35178.4695 35178.4695 0.0000 LINE MINIMIZER BRACKET: DX 0.000451271 1.05562e-06 DU -2.96496 6.68733e-05 DUDX -13116.5 -17.4285 13.2583 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 221.3823 2838.9573 3278.9141 2198.9391 -35.7243 -1207.1189 0.0000 27883.1201 0.0000 35178.4696 0.0000 35178.4696 35178.4696 0.0000 LINE MINIMIZER BRACKET: DX 0.000451271 1.13878e-07 DU -2.96496 9.76053e-05 DUDX -13116.5 -17.4285 -14.118 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 221.3823 2838.9571 3278.9138 2198.9390 -35.7243 -1207.1189 0.0000 27883.1205 0.0000 35178.4695 0.0000 35178.4695 35178.4695 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 15998.1 TO 15.9981 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 225.6546 2842.6639 3287.1990 2202.1383 -35.7466 -1207.8584 0.0000 27875.2254 0.0000 35189.2763 0.0000 35189.2763 35189.2763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121992 DU 0 10.8068 DUDX -15998.1 -15998.1 33564.9 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 221.2949 2839.0715 3278.0911 2199.6038 -35.7319 -1207.5604 0.0000 27880.5730 0.0000 35175.3420 0.0000 35175.3420 35175.3420 0.0000 LINE MINIMIZER BRACKET: DX 0.000392578 0.000827341 DU -3.12742 13.9342 DUDX -15998.1 50.0975 33564.9 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 221.2412 2839.0140 3278.0230 2199.5218 -35.7311 -1207.5249 0.0000 27880.8275 0.0000 35175.3715 0.0000 35175.3715 35175.3715 0.0000 LINE MINIMIZER BRACKET: DX 3.92578e-05 0.000827341 DU -0.02947 13.9342 DUDX -1550.55 50.0975 33564.9 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 221.2889 2839.0652 3278.0828 2199.5955 -35.7318 -1207.5570 0.0000 27880.5984 0.0000 35175.3421 0.0000 35175.3421 35175.3421 0.0000 LINE MINIMIZER BRACKET: DX 3.92578e-06 0.000827341 DU -6.96768e-05 13.9342 DUDX -109.926 50.0975 33564.9 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 221.2927 2839.0691 3278.0880 2199.6007 -35.7318 -1207.5592 0.0000 27880.5825 0.0000 35175.3420 0.0000 35175.3420 35175.3420 0.0000 LINE MINIMIZER BRACKET: DX 2.47638e-06 1.4494e-06 DU -7.04095e-05 7.3274e-07 DUDX -109.926 -8.98198 50.0975 LINE MINIMIZER REDUCING GRADIENT FROM 15941.4 TO 15.9414 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 225.9691 2848.1321 3287.6653 2196.6317 -35.7464 -1207.0636 0.0000 27872.5913 0.0000 35188.1793 0.0000 35188.1793 35188.1793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121905 DU 0 12.8373 DUDX -15941.4 -15941.4 36997.5 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 221.3811 2840.7125 3277.1629 2198.3316 -35.7366 -1207.6082 0.0000 27878.1696 0.0000 35172.4130 0.0000 35172.4130 35172.4130 0.0000 LINE MINIMIZER BRACKET: DX 0.000367055 0.000851994 DU -2.92904 15.7663 DUDX -15941.4 -8.68352 36997.5 LINE MINIMIZER REDUCING GRADIENT FROM 15922.6 TO 15.9226 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 228.4745 2847.5723 3286.3800 2194.0003 -35.7356 -1207.0562 0.0000 27869.9082 0.0000 35183.5433 0.0000 35183.5433 35183.5433 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122719 DU 0 11.1303 DUDX -15922.6 -15922.6 34011.3 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 222.0258 2841.7273 3276.8057 2196.5943 -35.7366 -1207.6422 0.0000 27875.5310 0.0000 35169.3054 0.0000 35169.3054 35169.3054 0.0000 LINE MINIMIZER BRACKET: DX 0.000390923 0.000836271 DU -3.10763 14.2379 DUDX -15922.6 17.6864 34011.3 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 221.8936 2841.5766 3276.7023 2196.7529 -35.7366 -1207.6475 0.0000 27875.7946 0.0000 35169.3358 0.0000 35169.3358 35169.3358 0.0000 LINE MINIMIZER BRACKET: DX 3.90923e-05 0.000836271 DU -0.0304544 14.2379 DUDX -1574.8 17.6864 34011.3 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 222.0119 2841.7117 3276.7940 2196.6100 -35.7366 -1207.6428 0.0000 27875.5574 0.0000 35169.3056 0.0000 35169.3056 35169.3056 0.0000 LINE MINIMIZER BRACKET: DX 3.90923e-06 0.000836271 DU -0.000244012 14.2379 DUDX -141.547 17.6864 34011.3 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 222.0243 2841.7255 3276.8044 2196.5960 -35.7366 -1207.6422 0.0000 27875.5339 0.0000 35169.3054 0.0000 35169.3054 35169.3054 0.0000 LINE MINIMIZER BRACKET: DX 3.47767e-06 4.31554e-07 DU -0.00025198 7.96783e-06 DUDX -141.547 0.108529 17.6864 LINE MINIMIZER REDUCING GRADIENT FROM 14127.7 TO 14.1277 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 229.2399 2843.9065 3286.7078 2195.4959 -35.7647 -1207.0513 0.0000 27866.9987 0.0000 35179.5329 0.0000 35179.5329 35179.5329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140556 DU 0 10.2275 DUDX -14127.7 -14127.7 28692.6 PRESSURE: 1730 0 0 0 0 0 0 0 0 0 GPRESSURE: 1730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1730 222.9169 2841.3149 3276.6008 2195.8933 -35.7462 -1207.6620 0.0000 27872.7097 0.0000 35166.0274 0.0000 35166.0274 35166.0274 0.0000 LINE MINIMIZER BRACKET: DX 0.000463868 0.000941696 DU -3.27791 13.5054 DUDX -14127.7 -3.93856 28692.6 LINE MINIMIZER REDUCING GRADIENT FROM 16431.4 TO 16.4314 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 229.4159 2846.1988 3285.2409 2193.4930 -35.7751 -1206.0688 0.0000 27863.8260 0.0000 35176.3306 0.0000 35176.3306 35176.3306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123736 DU 0 10.3031 DUDX -16431.4 -16431.4 33121.1 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 223.4425 2841.8455 3275.9701 2194.7492 -35.7562 -1207.3538 0.0000 27869.7541 0.0000 35162.6514 0.0000 35162.6514 35162.6514 0.0000 LINE MINIMIZER BRACKET: DX 0.000410603 0.000826755 DU -3.37609 13.6792 DUDX -16431.4 -10.7846 33121.1 LINE MINIMIZER REDUCING GRADIENT FROM 16612.2 TO 16.6122 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 232.1027 2843.0668 3284.6684 2198.0063 -35.7880 -1205.9471 0.0000 27860.3263 0.0000 35176.4353 0.0000 35176.4353 35176.4353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126313 DU 0 13.7839 DUDX -16612.2 -16612.2 38488.1 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 224.2788 2841.1091 3274.8120 2195.3048 -35.7663 -1207.1579 0.0000 27866.9012 0.0000 35159.4817 0.0000 35159.4817 35159.4817 0.0000 LINE MINIMIZER BRACKET: DX 0.000381173 0.000881958 DU -3.16969 16.9536 DUDX -16612.2 -15.4424 38488.1 LINE MINIMIZER REDUCING GRADIENT FROM 14146.5 TO 14.1465 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 232.7638 2845.7271 3285.4960 2195.2640 -35.7814 -1205.0958 0.0000 27856.7341 0.0000 35175.1077 0.0000 35175.1077 35175.1077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154962 DU 0 15.6261 DUDX -14146.5 -14146.5 34352.5 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 224.8608 2841.2573 3273.9308 2194.8768 -35.7713 -1206.8001 0.0000 27863.9248 0.0000 35156.2790 0.0000 35156.2790 35156.2790 0.0000 LINE MINIMIZER BRACKET: DX 0.000452362 0.00109726 DU -3.20263 18.8287 DUDX -14146.5 -11.0074 34352.5 LINE MINIMIZER REDUCING GRADIENT FROM 16647.2 TO 16.6472 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 234.1831 2841.3430 3287.7743 2194.8986 -35.7710 -1205.0211 0.0000 27852.9479 0.0000 35170.3548 0.0000 35170.3548 35170.3548 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136989 DU 0 14.0758 DUDX -16647.2 -16647.2 37250 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 225.7000 2839.9636 3274.3880 2194.4812 -35.7719 -1206.5329 0.0000 27860.5217 0.0000 35152.7496 0.0000 35152.7496 35152.7496 0.0000 LINE MINIMIZER BRACKET: DX 0.000423532 0.000946361 DU -3.52939 17.6051 DUDX -16647.2 -15.3054 37250 LINE MINIMIZER REDUCING GRADIENT FROM 14980 TO 14.98 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 232.9268 2847.4886 3290.1320 2195.1500 -35.7977 -1203.3977 0.0000 27848.7635 0.0000 35175.2656 0.0000 35175.2656 35175.2656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158988 DU 0 22.5159 DUDX -14980 -14980 43419.2 PRESSURE: 1740 0 0 0 0 0 0 0 0 0 GPRESSURE: 1740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1740 225.4649 2840.4989 3273.8078 2194.2030 -35.7792 -1206.0075 0.0000 27857.4903 0.0000 35149.6781 0.0000 35149.6781 35149.6781 0.0000 LINE MINIMIZER BRACKET: DX 0.000408628 0.00118126 DU -3.07155 25.5875 DUDX -14980 -41.7725 43419.2 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 225.6666 2840.8338 3274.2345 2194.1805 -35.7812 -1205.8205 0.0000 27856.6151 0.0000 35149.9288 0.0000 35149.9288 35149.9288 0.0000 LINE MINIMIZER BRACKET: DX 0.000408628 0.000118126 DU -3.07155 0.250712 DUDX -14980 -41.7725 4288.71 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 225.4796 2840.5287 3273.8384 2194.1996 -35.7794 -1205.9895 0.0000 27857.4027 0.0000 35149.6801 0.0000 35149.6801 35149.6801 0.0000 LINE MINIMIZER BRACKET: DX 0.000408628 1.18126e-05 DU -3.07155 0.00205939 DUDX -14980 -41.7725 391.097 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 225.4663 2840.5018 3273.8107 2194.2026 -35.7792 -1206.0057 0.0000 27857.4815 0.0000 35149.6780 0.0000 35149.6780 35149.6780 0.0000 LINE MINIMIZER BRACKET: DX 1.18126e-06 1.06313e-05 DU -4.69208e-05 0.00210631 DUDX -41.7725 1.51313 391.097 LINE MINIMIZER REDUCING GRADIENT FROM 15852.9 TO 15.8529 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 232.7195 2847.1938 3290.4802 2203.6777 -35.7992 -1203.5319 0.0000 27844.9145 0.0000 35179.6546 0.0000 35179.6546 35179.6546 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015575 DU 0 29.9766 DUDX -15852.9 -15852.9 53946.4 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 224.9906 2840.5948 3272.3917 2195.8210 -35.7844 -1205.7334 0.0000 27854.6339 0.0000 35146.9142 0.0000 35146.9142 35146.9142 0.0000 LINE MINIMIZER BRACKET: DX 0.000351728 0.00120577 DU -2.76388 32.7405 DUDX -15852.9 117.652 53946.4 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 224.9828 2840.5484 3272.3949 2195.6454 -35.7839 -1205.7679 0.0000 27854.9184 0.0000 35146.9380 0.0000 35146.9380 35146.9380 0.0000 LINE MINIMIZER BRACKET: DX 3.51728e-05 0.00120577 DU -0.0238356 32.7405 DUDX -1474.19 117.652 53946.4 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 224.9893 2840.5898 3272.3906 2195.8033 -35.7844 -1205.7370 0.0000 27854.6623 0.0000 35146.9140 0.0000 35146.9140 35146.9140 0.0000 LINE MINIMIZER BRACKET: DX 3.16555e-05 3.51728e-06 DU -0.0239744 0.000138773 DUDX -1474.19 -41.4785 117.652 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 224.9896 2840.5911 3272.3909 2195.8078 -35.7844 -1205.7361 0.0000 27854.6550 0.0000 35146.9140 0.0000 35146.9140 35146.9140 0.0000 LINE MINIMIZER BRACKET: DX 9.01309e-07 2.61597e-06 DU -5.44404e-05 0.000193213 DUDX -41.4785 -0.69998 117.652 LINE MINIMIZER REDUCING GRADIENT FROM 14789.3 TO 14.7893 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 230.6355 2845.1811 3288.2648 2201.3853 -35.8151 -1203.2992 0.0000 27842.1976 0.0000 35168.5501 0.0000 35168.5501 35168.5501 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161459 DU 0 21.6362 DUDX -14789.3 -14789.3 41552.8 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 224.3950 2840.3532 3272.0496 2196.7963 -35.7931 -1205.3986 0.0000 27851.3772 0.0000 35143.7797 0.0000 35143.7797 35143.7797 0.0000 LINE MINIMIZER BRACKET: DX 0.000423535 0.00119105 DU -3.13427 24.7704 DUDX -14789.3 -2.77059 41552.8 LINE MINIMIZER REDUCING GRADIENT FROM 16667.6 TO 16.6676 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 230.6751 2845.6522 3292.1727 2197.6313 -35.8185 -1203.0566 0.0000 27839.0928 0.0000 35166.3491 0.0000 35166.3491 35166.3491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139689 DU 0 22.5694 DUDX -16667.6 -16667.6 48921.5 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 224.0752 2840.3586 3272.4850 2196.5598 -35.8002 -1205.0989 0.0000 27848.2489 0.0000 35140.8285 0.0000 35140.8285 35140.8285 0.0000 LINE MINIMIZER BRACKET: DX 0.000354657 0.00104223 DU -2.95123 25.5206 DUDX -16667.6 20.2801 48921.5 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 224.0486 2840.3170 3272.2976 2196.5697 -35.7995 -1205.1376 0.0000 27848.5614 0.0000 35140.8573 0.0000 35140.8573 35140.8573 0.0000 LINE MINIMIZER BRACKET: DX 3.54657e-05 0.00104223 DU -0.0288283 25.5206 DUDX -1647.31 20.2801 48921.5 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 224.0720 2840.3540 3272.4649 2196.5607 -35.8002 -1205.1028 0.0000 27848.2802 0.0000 35140.8287 0.0000 35140.8287 35140.8287 0.0000 LINE MINIMIZER BRACKET: DX 3.54657e-06 0.00104223 DU -0.000246875 25.5206 DUDX -146.467 20.2801 48921.5 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 224.0749 2840.3581 3272.4827 2196.5599 -35.8002 -1205.0993 0.0000 27848.2525 0.0000 35140.8285 0.0000 35140.8285 35140.8285 0.0000 LINE MINIMIZER BRACKET: DX 4.00072e-07 0.00104223 DU -3.65696e-05 25.5206 DUDX 1.47031 20.2801 48921.5 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 224.0752 2840.3586 3272.4850 2196.5598 -35.8002 -1205.0989 0.0000 27848.2489 0.0000 35140.8285 0.0000 35140.8285 35140.8285 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13859.1 TO 13.8591 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 232.6339 2842.6243 3287.1287 2203.5565 -35.8254 -1203.7094 0.0000 27835.9997 0.0000 35162.4083 0.0000 35162.4083 35162.4083 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164403 DU 0 21.5799 DUDX -13859.1 -13859.1 40138 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 224.1666 2839.5292 3272.0660 2197.8868 -35.8074 -1205.0338 0.0000 27845.0939 0.0000 35137.9013 0.0000 35137.9013 35137.9013 0.0000 LINE MINIMIZER BRACKET: DX 0.00042217 0.00122186 DU -2.92718 24.5071 DUDX -13859.1 -7.31694 40138 LINE MINIMIZER REDUCING GRADIENT FROM 12043.5 TO 12.0435 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 233.8931 2843.2839 3289.4626 2206.1188 -35.8232 -1203.7829 0.0000 27832.6946 0.0000 35165.8469 0.0000 35165.8469 35165.8469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187583 DU 0 27.9457 DUDX -12043.5 -12043.5 41807.4 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 224.1854 2838.9419 3271.4838 2199.2805 -35.8115 -1205.0145 0.0000 27842.3135 0.0000 35135.3790 0.0000 35135.3790 35135.3790 0.0000 LINE MINIMIZER BRACKET: DX 0.000419275 0.00145655 DU -2.52231 30.468 DUDX -12043.5 10.3255 41807.4 LINE MINIMIZER REDUCING GRADIENT FROM 12292.9 TO 12.2929 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 232.3031 2848.8601 3292.6152 2199.3326 -35.8343 -1203.1010 0.0000 27829.7837 0.0000 35163.9594 0.0000 35163.9594 35163.9594 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183559 DU 0 28.5804 DUDX -12292.9 -12292.9 43439.9 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 223.9216 2839.7090 3271.5722 2198.8000 -35.8171 -1204.8364 0.0000 27839.5403 0.0000 35132.8896 0.0000 35132.8896 35132.8896 0.0000 LINE MINIMIZER BRACKET: DX 0.000404921 0.00143067 DU -2.48934 31.0698 DUDX -12292.9 -1.77391 43439.9 LINE MINIMIZER REDUCING GRADIENT FROM 12532.5 TO 12.5325 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 235.0754 2842.1431 3291.0803 2206.2561 -35.8353 -1203.0158 0.0000 27826.5672 0.0000 35162.2711 0.0000 35162.2711 35162.2711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181596 DU 0 29.3814 DUDX -12532.5 -12532.5 44918.4 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 223.9938 2838.7776 3271.4761 2199.9620 -35.8216 -1204.6834 0.0000 27836.6994 0.0000 35130.4039 0.0000 35130.4039 35130.4039 0.0000 LINE MINIMIZER BRACKET: DX 0.000396325 0.00141964 DU -2.4857 31.8671 DUDX -12532.5 -10.0185 44918.4 LINE MINIMIZER REDUCING GRADIENT FROM 11379.2 TO 11.3792 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 233.0279 2842.3709 3295.0584 2206.5778 -35.8295 -1202.3231 0.0000 27823.2129 0.0000 35162.0952 0.0000 35162.0952 35162.0952 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202649 DU 0 31.6913 DUDX -11379.2 -11379.2 42563.7 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 223.9476 2838.0391 3271.4985 2200.8911 -35.8238 -1204.4199 0.0000 27833.8497 0.0000 35127.9823 0.0000 35127.9823 35127.9823 0.0000 LINE MINIMIZER BRACKET: DX 0.000426754 0.00159973 DU -2.42162 34.1129 DUDX -11379.2 26.2636 42563.7 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 223.9054 2838.0770 3271.3769 2200.7870 -35.8236 -1204.4518 0.0000 27834.1344 0.0000 35128.0054 0.0000 35128.0054 35128.0054 0.0000 LINE MINIMIZER BRACKET: DX 4.26754e-05 0.00159973 DU -0.023122 34.1129 DUDX -1113.24 26.2636 42563.7 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 223.9429 2838.0425 3271.4852 2200.8806 -35.8238 -1204.4232 0.0000 27833.8782 0.0000 35127.9824 0.0000 35127.9824 35127.9824 0.0000 LINE MINIMIZER BRACKET: DX 4.26754e-06 0.00159973 DU -0.000118507 34.1129 DUDX -87.6759 26.2636 42563.7 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 223.9464 2838.0399 3271.4953 2200.8886 -35.8238 -1204.4207 0.0000 27833.8566 0.0000 35127.9823 0.0000 35127.9823 35127.9823 0.0000 LINE MINIMIZER BRACKET: DX 3.23039e-06 1.03715e-06 DU -0.000143105 2.45976e-05 DUDX -87.6759 -1.42723 26.2636 LINE MINIMIZER REDUCING GRADIENT FROM 13541.5 TO 13.5415 PRESSURE: 1770 0 0 0 0 0 0 0 0 0 GPRESSURE: 1770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1770 232.5012 2843.5193 3288.4881 2205.8798 -35.8435 -1201.7453 0.0000 27819.9442 0.0000 35152.7437 0.0000 35152.7437 35152.7437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170701 DU 0 24.7614 DUDX -13541.5 -13541.5 42563 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 224.0261 2837.6510 3271.2541 2201.6209 -35.8291 -1204.0229 0.0000 27830.4876 0.0000 35125.1877 0.0000 35125.1877 35125.1877 0.0000 LINE MINIMIZER BRACKET: DX 0.000412081 0.00129493 DU -2.7946 27.556 DUDX -13541.5 -14.1122 42563 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 224.3118 2837.7538 3271.7491 2201.9133 -35.8307 -1203.8660 0.0000 27829.4302 0.0000 35125.4615 0.0000 35125.4615 35125.4615 0.0000 LINE MINIMIZER BRACKET: DX 0.000412081 0.000129493 DU -2.7946 0.273851 DUDX -13541.5 -14.1122 4244.59 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 224.0491 2837.6564 3271.2913 2201.6488 -35.8293 -1204.0079 0.0000 27830.3818 0.0000 35125.1902 0.0000 35125.1902 35125.1902 0.0000 LINE MINIMIZER BRACKET: DX 0.000412081 1.29493e-05 DU -2.7946 0.00256089 DUDX -13541.5 -14.1122 411.698 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 224.0283 2837.6515 3271.2577 2201.6237 -35.8291 -1204.0214 0.0000 27830.4771 0.0000 35125.1877 0.0000 35125.1877 35125.1877 0.0000 LINE MINIMIZER BRACKET: DX 0.000412081 1.29493e-06 DU -2.7946 3.62975e-05 DUDX -13541.5 -14.1122 28.4668 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 224.0265 2837.6511 3271.2547 2201.6214 -35.8291 -1204.0227 0.0000 27830.4858 0.0000 35125.1877 0.0000 35125.1877 35125.1877 0.0000 LINE MINIMIZER BRACKET: DX 2.16814e-07 1.07811e-06 DU -1.1268e-05 4.75655e-05 DUDX -14.1122 -6.98295 28.4668 LINE MINIMIZER REDUCING GRADIENT FROM 13655.5 TO 13.6555 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 232.7834 2842.2882 3292.5106 2208.9567 -35.8375 -1202.2462 0.0000 27816.4994 0.0000 35154.9545 0.0000 35154.9545 35154.9545 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016469 DU 0 29.7669 DUDX -13655.5 -13655.5 49645.8 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 224.1165 2837.1614 3271.0001 2202.7068 -35.8314 -1203.8437 0.0000 27827.4670 0.0000 35122.7767 0.0000 35122.7767 35122.7767 0.0000 LINE MINIMIZER BRACKET: DX 0.000354384 0.00129251 DU -2.41095 32.1778 DUDX -13655.5 43.1177 49645.8 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 224.0634 2837.1737 3270.9053 2202.5861 -35.8312 -1203.8665 0.0000 27827.7687 0.0000 35122.7995 0.0000 35122.7995 35122.7995 0.0000 LINE MINIMIZER BRACKET: DX 3.54384e-05 0.00129251 DU -0.0227449 32.1778 DUDX -1325.11 43.1177 49645.8 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 224.1108 2837.1623 3270.9895 2202.6946 -35.8314 -1203.8461 0.0000 27827.4971 0.0000 35122.7768 0.0000 35122.7768 35122.7768 0.0000 LINE MINIMIZER BRACKET: DX 3.54384e-06 0.00129251 DU -6.14376e-05 32.1778 DUDX -93.6875 43.1177 49645.8 PRESSURE: 1780 0 0 0 0 0 0 0 0 0 GPRESSURE: 1780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1780 224.1145 2837.1617 3270.9963 2202.7024 -35.8314 -1203.8446 0.0000 27827.4778 0.0000 35122.7768 0.0000 35122.7768 35122.7768 0.0000 LINE MINIMIZER BRACKET: DX 1.26378e-06 0.00129251 DU -4.04957e-05 32.1778 DUDX -5.66871 43.1177 49645.8 LINE MINIMIZER REDUCING GRADIENT FROM 12429.9 TO 12.4299 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 232.8117 2846.0333 3291.7227 2205.5300 -35.8585 -1201.8916 0.0000 27813.5814 0.0000 35151.9289 0.0000 35151.9289 35151.9289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017625 DU 0 29.1521 DUDX -12429.9 -12429.9 45561.9 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 223.9449 2837.7406 3270.8359 2202.8541 -35.8376 -1203.6045 0.0000 27824.4879 0.0000 35120.4213 0.0000 35120.4213 35120.4213 0.0000 LINE MINIMIZER BRACKET: DX 0.000378108 0.00138439 DU -2.35541 31.5075 DUDX -12429.9 -22.9143 45561.9 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 224.1603 2838.1335 3271.4055 2202.9719 -35.8398 -1203.4927 0.0000 27823.3945 0.0000 35120.7332 0.0000 35120.7332 35120.7332 0.0000 LINE MINIMIZER BRACKET: DX 0.000378108 0.000138439 DU -2.35541 0.311803 DUDX -12429.9 -22.9143 4527.55 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 223.9597 2837.7756 3270.8777 2202.8644 -35.8378 -1203.5939 0.0000 27824.3786 0.0000 35120.4242 0.0000 35120.4242 35120.4242 0.0000 LINE MINIMIZER BRACKET: DX 0.000378108 1.38439e-05 DU -2.35541 0.0028641 DUDX -12429.9 -22.9143 431.952 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 223.9463 2837.7441 3270.8399 2202.8552 -35.8376 -1203.6035 0.0000 27824.4770 0.0000 35120.4214 0.0000 35120.4214 35120.4214 0.0000 LINE MINIMIZER BRACKET: DX 0.000378108 1.38439e-06 DU -2.35541 3.135e-05 DUDX -12429.9 -22.9143 22.5704 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 223.9452 2837.7415 3270.8369 2202.8544 -35.8376 -1203.6043 0.0000 27824.4853 0.0000 35120.4214 0.0000 35120.4214 35120.4214 0.0000 LINE MINIMIZER BRACKET: DX 0.000378108 3.48141e-07 DU -2.35541 8.80947e-05 DUDX -12429.9 -22.9143 -11.4762 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 223.9449 2837.7406 3270.8359 2202.8541 -35.8376 -1203.6045 0.0000 27824.4879 0.0000 35120.4213 0.0000 35120.4213 35120.4213 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11649.7 TO 11.6497 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 236.0505 2837.9140 3286.6732 2212.2845 -35.8440 -1202.7426 0.0000 27810.6405 0.0000 35144.9762 0.0000 35144.9762 35144.9762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184123 DU 0 24.5549 DUDX -11649.7 -11649.7 38323.9 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 224.3027 2836.5191 3270.6087 2204.6395 -35.8395 -1203.5607 0.0000 27821.2512 0.0000 35117.9211 0.0000 35117.9211 35117.9211 0.0000 LINE MINIMIZER BRACKET: DX 0.000429239 0.00141199 DU -2.50028 27.0552 DUDX -11649.7 -0.426083 38323.9 LINE MINIMIZER REDUCING GRADIENT FROM 12429.8 TO 12.4298 PRESSURE: 1790 0 0 0 0 0 0 0 0 0 GPRESSURE: 1790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1790 232.2749 2838.9484 3287.5589 2207.3416 -35.8174 -1201.5413 0.0000 27807.5212 0.0000 35136.2863 0.0000 35136.2863 35136.2863 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016959 DU 0 18.3652 DUDX -12429.8 -12429.8 34118.3 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 224.8486 2836.1890 3270.5922 2204.9106 -35.8340 -1203.1773 0.0000 27817.5730 0.0000 35115.1021 0.0000 35115.1021 35115.1021 0.0000 LINE MINIMIZER BRACKET: DX 0.00045315 0.00124275 DU -2.81902 21.1842 DUDX -12429.8 -9.67704 34118.3 LINE MINIMIZER REDUCING GRADIENT FROM 17465.6 TO 17.4656 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 227.6387 2834.4551 3272.5930 2208.8036 -35.8178 -1201.7715 0.0000 27803.7235 0.0000 35109.6246 0.0000 35109.6246 35109.6246 0.0000 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 238.7055 2839.5277 3287.4609 2214.2880 -35.7971 -1198.9009 0.0000 27789.9665 0.0000 35135.2507 0.0000 35135.2507 35135.2507 0.0000 LINE MINIMIZER BRACKET: DX 0.00119969 0.00119969 DU -5.47749 25.6261 DUDX -17465.6 8360.22 34408.8 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 225.8382 2834.2705 3270.5380 2207.3705 -35.8236 -1202.3806 0.0000 27808.1924 0.0000 35108.0054 0.0000 35108.0054 35108.0054 0.0000 LINE MINIMIZER BRACKET: DX 0.000811724 0.000387966 DU -7.09666 1.61918 DUDX -17465.6 -9.5838 8360.22 LINE MINIMIZER REDUCING GRADIENT FROM 36848.4 TO 36.8484 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 227.3687 2835.4094 3282.6057 2210.4679 -35.8310 -1199.9882 0.0000 27794.2018 0.0000 35114.2343 0.0000 35114.2343 35114.2343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000802149 DU 0 6.22892 DUDX -36848.4 -36848.4 52360.7 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 225.5082 2833.9106 3269.3660 2208.1176 -35.8272 -1201.5765 0.0000 27802.4034 0.0000 35101.9022 0.0000 35101.9022 35101.9022 0.0000 LINE MINIMIZER BRACKET: DX 0.000331265 0.000470884 DU -6.10323 12.3322 DUDX -36848.4 3.75453 52360.7 LINE MINIMIZER REDUCING GRADIENT FROM 30345.1 TO 30.3451 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 227.9273 2835.3242 3279.7316 2210.6625 -35.8354 -1198.8514 0.0000 27788.0826 0.0000 35107.0414 0.0000 35107.0414 35107.0414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000982336 DU 0 5.1392 DUDX -30345.1 -30345.1 40824.7 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 224.6305 2833.5189 3268.7996 2208.7386 -35.8312 -1200.6009 0.0000 27796.2843 0.0000 35095.5398 0.0000 35095.5398 35095.5398 0.0000 LINE MINIMIZER BRACKET: DX 0.000418941 0.000563395 DU -6.36236 11.5016 DUDX -30345.1 -8.46085 40824.7 LINE MINIMIZER REDUCING GRADIENT FROM 32534.2 TO 32.5342 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 228.4543 2835.1311 3280.6106 2211.4848 -35.8239 -1198.1057 0.0000 27781.5525 0.0000 35103.3037 0.0000 35103.3037 35103.3037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000928548 DU 0 7.76386 DUDX -32534.2 -32534.2 48994.4 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 224.3892 2833.1505 3267.8861 2209.3351 -35.8289 -1199.7917 0.0000 27790.4126 0.0000 35089.5528 0.0000 35089.5528 35089.5528 0.0000 LINE MINIMIZER BRACKET: DX 0.000369351 0.000559197 DU -5.98701 13.7509 DUDX -32534.2 81.4115 48994.4 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 224.3086 2833.1274 3267.6413 2209.2459 -35.8292 -1199.8834 0.0000 27790.9991 0.0000 35089.6099 0.0000 35089.6099 35089.6099 0.0000 LINE MINIMIZER BRACKET: DX 3.69351e-05 0.000559197 DU -0.0570879 13.7509 DUDX -3170.5 81.4115 48994.4 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 224.3801 2833.1476 3267.8583 2209.3259 -35.8290 -1199.8010 0.0000 27790.4713 0.0000 35089.5531 0.0000 35089.5531 35089.5531 0.0000 LINE MINIMIZER BRACKET: DX 3.69351e-06 0.000559197 DU -0.000322747 13.7509 DUDX -243.672 81.4115 48994.4 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 224.3869 2833.1498 3267.8793 2209.3329 -35.8289 -1199.7940 0.0000 27790.4268 0.0000 35089.5528 0.0000 35089.5528 35089.5528 0.0000 LINE MINIMIZER BRACKET: DX 8.90715e-07 0.000559197 DU -1.70538e-05 13.7509 DUDX 3.01812 81.4115 48994.4 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 224.3892 2833.1505 3267.8861 2209.3351 -35.8289 -1199.7917 0.0000 27790.4126 0.0000 35089.5528 0.0000 35089.5528 35089.5528 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 28562.9 TO 28.5629 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 225.7867 2838.7603 3282.1257 2209.4497 -35.8444 -1196.9462 0.0000 27775.2355 0.0000 35098.5673 0.0000 35098.5673 35098.5673 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107492 DU 0 9.01449 DUDX -28562.9 -28562.9 45421.2 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 223.3698 2834.2529 3267.2972 2208.8488 -35.8355 -1198.8701 0.0000 27784.5343 0.0000 35083.5974 0.0000 35083.5974 35083.5974 0.0000 LINE MINIMIZER BRACKET: DX 0.000415473 0.000659443 DU -5.95543 14.9699 DUDX -28562.9 -43.2735 45421.2 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 223.3887 2834.5514 3267.9086 2208.8331 -35.8365 -1198.7035 0.0000 27783.6028 0.0000 35083.7446 0.0000 35083.7446 35083.7446 0.0000 LINE MINIMIZER BRACKET: DX 0.000415473 6.59443e-05 DU -5.95543 0.147286 DUDX -28562.9 -43.2735 4506.42 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 223.3694 2834.2812 3267.3496 2208.8465 -35.8356 -1198.8537 0.0000 27784.4412 0.0000 35083.5986 0.0000 35083.5986 35083.5986 0.0000 LINE MINIMIZER BRACKET: DX 0.000415473 6.59443e-06 DU -5.95543 0.00125779 DUDX -28562.9 -43.2735 411.653 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 223.3697 2834.2557 3267.3023 2208.8486 -35.8355 -1198.8684 0.0000 27784.5251 0.0000 35083.5974 0.0000 35083.5974 35083.5974 0.0000 LINE MINIMIZER BRACKET: DX 0.000415473 6.59443e-07 DU -5.95543 6.66383e-05 DUDX -28562.9 -43.2735 2.21829 LINE MINIMIZER REDUCING GRADIENT FROM 34583.2 TO 34.5832 PRESSURE: 1810 0 0 0 0 0 0 0 0 0 GPRESSURE: 1810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1810 224.7135 2837.0962 3276.4351 2212.2620 -35.8324 -1196.6401 0.0000 27768.8005 0.0000 35086.8348 0.0000 35086.8348 35086.8348 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000905894 DU 0 3.23742 DUDX -34583.2 -34583.2 41412.5 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 222.2499 2834.4237 3266.4094 2209.9484 -35.8348 -1198.0541 0.0000 27777.3863 0.0000 35076.5288 0.0000 35076.5288 35076.5288 0.0000 LINE MINIMIZER BRACKET: DX 0.000410524 0.000495369 DU -7.06859 10.306 DUDX -34583.2 93.0076 41412.5 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 222.2330 2834.3235 3266.1199 2209.8050 -35.8349 -1198.1499 0.0000 27778.0992 0.0000 35076.5958 0.0000 35076.5958 35076.5958 0.0000 LINE MINIMIZER BRACKET: DX 4.10524e-05 0.000495369 DU -0.0669546 10.306 DUDX -3358.63 93.0076 41412.5 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 222.2469 2834.4128 3266.3767 2209.9337 -35.8348 -1198.0638 0.0000 27777.4576 0.0000 35076.5292 0.0000 35076.5292 35076.5292 0.0000 LINE MINIMIZER BRACKET: DX 4.10524e-06 0.000495369 DU -0.000320661 10.306 DUDX -251.976 93.0076 41412.5 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 222.2491 2834.4207 3266.4005 2209.9444 -35.8348 -1198.0567 0.0000 27777.4057 0.0000 35076.5288 0.0000 35076.5288 35076.5288 0.0000 LINE MINIMIZER BRACKET: DX 2.98958e-06 1.11566e-06 DU -0.000376539 5.58781e-05 DUDX -251.976 -0.742737 93.0076 LINE MINIMIZER REDUCING GRADIENT FROM 36198.9 TO 36.1989 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 224.0236 2836.9655 3274.6707 2210.0360 -35.8462 -1194.0650 0.0000 27761.8213 0.0000 35077.6060 0.0000 35077.6060 35077.6060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00084794 DU 0 1.07727 DUDX -36198.9 -36198.9 38795.2 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 221.5967 2834.6155 3265.6498 2209.5285 -35.8409 -1196.3094 0.0000 27769.8653 0.0000 35069.1054 0.0000 35069.1054 35069.1054 0.0000 LINE MINIMIZER BRACKET: DX 0.000409595 0.000438346 DU -7.4234 8.50067 DUDX -36198.9 -15.317 38795.2 LINE MINIMIZER REDUCING GRADIENT FROM 32502.2 TO 32.5022 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 224.1528 2831.8314 3278.3983 2214.4940 -35.8501 -1193.2662 0.0000 27754.4608 0.0000 35074.2211 0.0000 35074.2211 35074.2211 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000924639 DU 0 5.11577 DUDX -32502.2 -32502.2 43426 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 221.1880 2832.4948 3265.5668 2211.2020 -35.8455 -1195.1801 0.0000 27763.2718 0.0000 35062.6978 0.0000 35062.6978 35062.6978 0.0000 LINE MINIMIZER BRACKET: DX 0.000395069 0.00052957 DU -6.40753 11.5233 DUDX -32502.2 43.4188 43426 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 221.1280 2832.6444 3265.2023 2211.0045 -35.8451 -1195.3043 0.0000 27763.9304 0.0000 35062.7603 0.0000 35062.7603 35062.7603 0.0000 LINE MINIMIZER BRACKET: DX 3.95069e-05 0.00052957 DU -0.0624598 11.5233 DUDX -3204.81 43.4188 43426 PRESSURE: 1820 0 0 0 0 0 0 0 0 0 GPRESSURE: 1820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1820 221.1810 2832.5091 3265.5267 2211.1819 -35.8454 -1195.1926 0.0000 27763.3377 0.0000 35062.6983 0.0000 35062.6983 35062.6983 0.0000 LINE MINIMIZER BRACKET: DX 3.95069e-06 0.00052957 DU -0.000454564 11.5233 DUDX -281.332 43.4188 43426 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 221.1870 2832.4968 3265.5613 2211.1992 -35.8455 -1195.1818 0.0000 27763.2810 0.0000 35062.6979 0.0000 35062.6979 35062.6979 0.0000 LINE MINIMIZER BRACKET: DX 5.41191e-07 0.00052957 DU -9.69014e-05 11.5233 DUDX -1.06623 43.4188 43426 LINE MINIMIZER REDUCING GRADIENT FROM 35711.4 TO 35.7114 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 222.8732 2833.4319 3270.1919 2211.9260 -35.8499 -1191.8201 0.0000 27748.0525 0.0000 35058.8054 0.0000 35058.8054 35058.8054 0.0000 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 235.2085 2841.1655 3304.3126 2215.4663 -35.8494 -1187.0599 0.0000 27732.9200 0.0000 35106.1635 0.0000 35106.1635 35106.1635 0.0000 LINE MINIMIZER BRACKET: DX 0.000827301 0.000827301 DU -3.89252 47.3581 DUDX -35711.4 26296.3 88164.3 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 220.8563 2832.2070 3264.6129 2211.2738 -35.8487 -1193.4104 0.0000 27754.4997 0.0000 35054.1906 0.0000 35054.1906 35054.1906 0.0000 LINE MINIMIZER BRACKET: DX 0.00047643 0.000350871 DU -8.50733 4.6148 DUDX -35711.4 4.05633 26296.3 LINE MINIMIZER REDUCING GRADIENT FROM 41285.8 TO 41.2858 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 222.9026 2826.6257 3268.9907 2216.0693 -35.8434 -1189.8870 0.0000 27739.4089 0.0000 35048.2669 0.0000 35048.2669 35048.2669 0.0000 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 234.1873 2827.2042 3300.6247 2223.4334 -35.8335 -1185.0587 0.0000 27724.4151 0.0000 35088.9725 0.0000 35088.9725 35088.9725 0.0000 LINE MINIMIZER BRACKET: DX 0.000708304 0.000708304 DU -5.92373 40.7056 DUDX -41285.8 24561.2 90366.4 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 221.0628 2827.9883 3264.1589 2213.9797 -35.8459 -1191.3484 0.0000 27745.0265 0.0000 35045.0220 0.0000 35045.0220 35045.0220 0.0000 LINE MINIMIZER BRACKET: DX 0.000444112 0.000264193 DU -9.16862 3.2449 DUDX -41285.8 1.93637 24561.2 LINE MINIMIZER REDUCING GRADIENT FROM 43172.7 TO 43.1727 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 221.6231 2827.1975 3267.0268 2215.4945 -35.8449 -1187.2703 0.0000 27730.0790 0.0000 35038.3056 0.0000 35038.3056 35038.3056 0.0000 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 230.7726 2832.0604 3296.5494 2219.4148 -35.8394 -1181.8532 0.0000 27715.2296 0.0000 35076.3342 0.0000 35076.3342 35076.3342 0.0000 LINE MINIMIZER BRACKET: DX 0.00067405 0.00067405 DU -6.71639 38.0286 DUDX -43172.7 23239.8 89586.5 PRESSURE: 1830 0 0 0 0 0 0 0 0 0 GPRESSURE: 1830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1830 220.4562 2826.8315 3262.9776 2214.6903 -35.8458 -1188.8447 0.0000 27735.2990 0.0000 35035.5640 0.0000 35035.5640 35035.5640 0.0000 LINE MINIMIZER BRACKET: DX 0.000438163 0.000235887 DU -9.45795 2.74156 DUDX -43172.7 3.26292 23239.8 LINE MINIMIZER REDUCING GRADIENT FROM 44714.7 TO 44.7147 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 221.9521 2819.8875 3269.0455 2219.9803 -35.8376 -1184.1264 0.0000 27720.3684 0.0000 35031.2697 0.0000 35031.2697 35031.2697 0.0000 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 232.3912 2819.0057 3305.5319 2228.0502 -35.8246 -1178.0128 0.0000 27705.5405 0.0000 35076.6821 0.0000 35076.6821 35076.6821 0.0000 LINE MINIMIZER BRACKET: DX 0.000650836 0.000650836 DU -4.2943 45.4124 DUDX -44714.7 31562.6 108002 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 220.2594 2822.0251 3262.8370 2217.4550 -35.8416 -1186.2411 0.0000 27726.5307 0.0000 35027.0247 0.0000 35027.0247 35027.0247 0.0000 LINE MINIMIZER BRACKET: DX 0.000381684 0.000269152 DU -8.53937 4.24507 DUDX -44714.7 -12.3202 31562.6 LINE MINIMIZER REDUCING GRADIENT FROM 38964.9 TO 38.9649 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 221.4959 2819.5558 3267.2205 2221.5109 -35.8218 -1182.0280 0.0000 27711.5856 0.0000 35023.5188 0.0000 35023.5188 35023.5188 0.0000 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 233.3154 2824.1374 3301.1272 2228.5284 -35.7977 -1176.4414 0.0000 27696.7442 0.0000 35071.6135 0.0000 35071.6135 35071.6135 0.0000 LINE MINIMIZER BRACKET: DX 0.00075124 0.00075124 DU -3.50589 48.0947 DUDX -38964.9 29653.8 98413.1 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 219.6729 2819.7592 3261.6934 2219.3950 -35.8309 -1184.0108 0.0000 27718.0295 0.0000 35018.7084 0.0000 35018.7084 35018.7084 0.0000 LINE MINIMIZER BRACKET: DX 0.000426695 0.000324544 DU -8.31629 4.81039 DUDX -38964.9 -6.54047 29653.8 LINE MINIMIZER REDUCING GRADIENT FROM 32694.8 TO 32.6948 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 221.9487 2819.9046 3271.5594 2219.9025 -35.8361 -1179.2655 0.0000 27702.9455 0.0000 35021.1591 0.0000 35021.1591 35021.1591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000907277 DU 0 2.45068 DUDX -32694.8 -32694.8 38113.5 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 219.0391 2818.7019 3261.6991 2219.1861 -35.8339 -1181.9854 0.0000 27711.0495 0.0000 35011.8564 0.0000 35011.8564 35011.8564 0.0000 LINE MINIMIZER BRACKET: DX 0.00041902 0.000488257 DU -6.85194 9.30262 DUDX -32694.8 -4.64286 38113.5 LINE MINIMIZER REDUCING GRADIENT FROM 27154.5 TO 27.1545 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 224.0313 2818.1832 3279.3485 2226.1807 -35.8197 -1178.6010 0.0000 27695.5857 0.0000 35028.9088 0.0000 35028.9088 35028.9088 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011176 DU 0 17.0524 DUDX -27154.5 -27154.5 57559.2 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 218.6790 2817.3815 3260.8782 2220.8678 -35.8299 -1181.0575 0.0000 27706.0864 0.0000 35007.0056 0.0000 35007.0056 35007.0056 0.0000 LINE MINIMIZER BRACKET: DX 0.000357771 0.000759832 DU -4.85088 21.9033 DUDX -27154.5 31.7346 57559.2 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 218.6320 2817.4647 3260.6852 2220.6760 -35.8303 -1181.1568 0.0000 27706.5822 0.0000 35007.0530 0.0000 35007.0530 35007.0530 0.0000 LINE MINIMIZER BRACKET: DX 3.57771e-05 0.000759832 DU -0.0474823 21.9033 DUDX -2685.17 31.7346 57559.2 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 218.6734 2817.3894 3260.8561 2220.8484 -35.8300 -1181.0675 0.0000 27706.1361 0.0000 35007.0060 0.0000 35007.0060 35007.0060 0.0000 LINE MINIMIZER BRACKET: DX 3.57771e-06 0.000759832 DU -0.00042948 21.9033 DUDX -239.932 31.7346 57559.2 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 218.6784 2817.3824 3260.8758 2220.8658 -35.8299 -1181.0585 0.0000 27706.0916 0.0000 35007.0055 0.0000 35007.0055 35007.0055 0.0000 LINE MINIMIZER BRACKET: DX 3.20369e-06 3.74025e-07 DU -0.000481821 5.23405e-05 DUDX -239.932 3.33418 31.7346 LINE MINIMIZER REDUCING GRADIENT FROM 23945.2 TO 23.9452 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 224.1778 2819.5243 3280.1499 2223.6463 -35.8245 -1177.5594 0.0000 27689.9826 0.0000 35024.0970 0.0000 35024.0970 35024.0970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013061 DU 0 17.0915 DUDX -23945.2 -23945.2 50123.9 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 218.3575 2816.8170 3260.6740 2221.1525 -35.8287 -1180.0963 0.0000 27700.8695 0.0000 35001.9454 0.0000 35001.9454 35001.9454 0.0000 LINE MINIMIZER BRACKET: DX 0.000422279 0.000883824 DU -5.06015 22.1516 DUDX -23945.2 -11.4908 50123.9 LINE MINIMIZER REDUCING GRADIENT FROM 25694.9 TO 25.6949 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 223.7405 2816.7073 3275.1733 2225.5003 -35.8366 -1178.5778 0.0000 27684.0619 0.0000 35010.7690 0.0000 35010.7690 35010.7690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125575 DU 0 8.8236 DUDX -25694.9 -25694.9 39579.1 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 218.3697 2815.3111 3260.8549 2222.3597 -35.8325 -1179.6871 0.0000 27694.2545 0.0000 34995.6303 0.0000 34995.6303 34995.6303 0.0000 LINE MINIMIZER BRACKET: DX 0.000493048 0.000762706 DU -6.31511 15.1387 DUDX -25694.9 53.6133 39579.1 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 218.2460 2815.3766 3260.5144 2222.2098 -35.8322 -1179.7388 0.0000 27694.9150 0.0000 34995.6908 0.0000 34995.6908 34995.6908 0.0000 LINE MINIMIZER BRACKET: DX 4.93048e-05 0.000762706 DU -0.0605929 15.1387 DUDX -2514.7 53.6133 39579.1 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 218.3561 2815.3168 3260.8177 2222.3444 -35.8325 -1179.6924 0.0000 27694.3205 0.0000 34995.6305 0.0000 34995.6305 34995.6305 0.0000 LINE MINIMIZER BRACKET: DX 4.93048e-06 0.000762706 DU -0.00029325 15.1387 DUDX -203.148 53.6133 39579.1 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1850 218.3665 2815.3124 3260.8460 2222.3560 -35.8325 -1179.6884 0.0000 27694.2701 0.0000 34995.6301 0.0000 34995.6301 34995.6301 0.0000 LINE MINIMIZER BRACKET: DX 3.76177e-06 1.16871e-06 DU -0.000412948 0.000119698 DUDX -203.148 -7.24772 53.6133 LINE MINIMIZER REDUCING GRADIENT FROM 31289.8 TO 31.2898 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 223.3880 2821.8270 3279.6427 2223.3543 -35.8417 -1177.6048 0.0000 27676.9299 0.0000 35011.6954 0.0000 35011.6954 35011.6954 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105714 DU 0 16.0652 DUDX -31289.8 -31289.8 61717.6 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 218.3032 2816.1897 3260.0937 2222.0591 -35.8362 -1179.1799 0.0000 27688.4184 0.0000 34990.0480 0.0000 34990.0480 34990.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.000355776 0.000701364 DU -5.58211 21.6474 DUDX -31289.8 -40.6982 61717.6 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 218.5009 2816.5202 3260.7916 2222.0764 -35.8369 -1179.0567 0.0000 27687.2667 0.0000 34990.2622 0.0000 34990.2622 34990.2622 0.0000 LINE MINIMIZER BRACKET: DX 0.000355776 7.01364e-05 DU -5.58211 0.214138 DUDX -31289.8 -40.6982 6145.29 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 218.3199 2816.2204 3260.1509 2222.0597 -35.8363 -1179.1679 0.0000 27688.3031 0.0000 34990.0498 0.0000 34990.0498 34990.0498 0.0000 LINE MINIMIZER BRACKET: DX 0.000355776 7.01364e-06 DU -5.58211 0.00181404 DUDX -31289.8 -40.6982 577.882 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 218.3049 2816.1928 3260.0993 2222.0592 -35.8363 -1179.1787 0.0000 27688.4068 0.0000 34990.0480 0.0000 34990.0480 34990.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.000355776 7.01364e-07 DU -5.58211 7.47701e-06 DUDX -31289.8 -40.6982 21.1594 LINE MINIMIZER REDUCING GRADIENT FROM 29005.3 TO 29.0053 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 221.9580 2816.1538 3277.1353 2229.0446 -35.8395 -1177.8159 0.0000 27670.6508 0.0000 35001.2871 0.0000 35001.2871 35001.2871 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115481 DU 0 11.2391 DUDX -29005.3 -29005.3 47993 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 217.7204 2814.9057 3260.0777 2224.0900 -35.8382 -1178.8738 0.0000 27681.7416 0.0000 34983.8235 0.0000 34983.8235 34983.8235 0.0000 LINE MINIMIZER BRACKET: DX 0.00043234 0.000722473 DU -6.22454 17.4636 DUDX -29005.3 152.801 47993 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 217.6737 2814.9660 3259.7306 2223.8554 -35.8381 -1178.9152 0.0000 27682.4072 0.0000 34983.8795 0.0000 34983.8795 34983.8795 0.0000 LINE MINIMIZER BRACKET: DX 4.3234e-05 0.000722473 DU -0.056057 17.4636 DUDX -2746.69 152.801 47993 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 217.7147 2814.9111 3260.0396 2224.0662 -35.8382 -1178.8780 0.0000 27681.8081 0.0000 34983.8234 0.0000 34983.8234 34983.8234 0.0000 LINE MINIMIZER BRACKET: DX 3.89106e-05 4.3234e-06 DU -0.0560959 3.89774e-05 DUDX -2746.69 -136.974 152.801 LINE MINIMIZER REDUCING GRADIENT FROM 35208 TO 35.208 PRESSURE: 1860 0 0 0 0 0 0 0 0 0 GPRESSURE: 1860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1860 220.7354 2820.8748 3272.6552 2225.0364 -35.8665 -1177.4076 0.0000 27663.9829 0.0000 34990.0107 0.0000 34990.0107 34990.0107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000962493 DU 0 6.18726 DUDX -35208 -35208 48059.5 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 217.1253 2816.1462 3259.4911 2223.9495 -35.8510 -1178.4631 0.0000 27674.2529 0.0000 34976.6509 0.0000 34976.6509 34976.6509 0.0000 LINE MINIMIZER BRACKET: DX 0.000406945 0.000555548 DU -7.17252 13.3598 DUDX -35208 -6.81714 48059.5 LINE MINIMIZER REDUCING GRADIENT FROM 35093.6 TO 35.0936 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 218.6703 2820.3820 3275.4863 2225.0201 -35.8468 -1178.0812 0.0000 27656.1721 0.0000 34981.8027 0.0000 34981.8027 34981.8027 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000971786 DU 0 5.15181 DUDX -35093.6 -35093.6 45589.7 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 216.1969 2816.8109 3260.3464 2223.8795 -35.8499 -1178.5090 0.0000 27666.3796 0.0000 34969.2543 0.0000 34969.2543 34969.2543 0.0000 LINE MINIMIZER BRACKET: DX 0.000422125 0.000549661 DU -7.3966 12.5484 DUDX -35093.6 31.8092 45589.7 LINE MINIMIZER REDUCING GRADIENT FROM 39491.9 TO 39.4919 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 219.2156 2817.3009 3269.1059 2229.6675 -35.8425 -1178.1088 0.0000 27648.0618 0.0000 34969.4003 0.0000 34969.4003 34969.4003 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874963 DU 0 0.146027 DUDX -39491.9 -39491.9 39903.4 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 215.9526 2815.8920 3259.6793 2226.2605 -35.8471 -1178.5326 0.0000 27657.2384 0.0000 34960.6431 0.0000 34960.6431 34960.6431 0.0000 LINE MINIMIZER BRACKET: DX 0.00043564 0.000439322 DU -8.61126 8.75728 DUDX -39491.9 -20.3212 39903.4 LINE MINIMIZER REDUCING GRADIENT FROM 41371.9 TO 41.3719 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 219.8142 2817.2738 3270.0426 2230.6093 -35.8407 -1178.0566 0.0000 27638.7478 0.0000 34962.5903 0.0000 34962.5903 34962.5903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000852031 DU 0 1.94728 DUDX -41371.9 -41371.9 45962.4 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 216.1409 2815.3510 3258.9517 2227.7649 -35.8450 -1178.5286 0.0000 27648.4548 0.0000 34952.2896 0.0000 34952.2896 34952.2896 0.0000 LINE MINIMIZER BRACKET: DX 0.000403714 0.000448317 DU -8.35342 10.3007 DUDX -41371.9 -5.34853 45962.4 LINE MINIMIZER REDUCING GRADIENT FROM 36194.4 TO 36.1944 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 221.2949 2815.4894 3271.5970 2232.5715 -35.8420 -1178.1949 0.0000 27629.8894 0.0000 34956.8053 0.0000 34956.8053 34956.8053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985018 DU 0 4.51567 DUDX -36194.4 -36194.4 45382.3 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 216.3664 2814.1008 3258.7949 2229.3678 -35.8447 -1178.6009 0.0000 27640.1926 0.0000 34944.3768 0.0000 34944.3768 34944.3768 0.0000 LINE MINIMIZER BRACKET: DX 0.000437141 0.000547877 DU -7.9128 12.4285 DUDX -36194.4 -5.72747 45382.3 LINE MINIMIZER REDUCING GRADIENT FROM 37615.6 TO 37.6156 PRESSURE: 1870 0 0 0 0 0 0 0 0 0 GPRESSURE: 1870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1870 222.4717 2816.2379 3272.6013 2228.4497 -35.8276 -1178.1527 0.0000 27622.3198 0.0000 34948.1001 0.0000 34948.1001 34948.1001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000918751 DU 0 3.72328 DUDX -37615.6 -37615.6 45733.4 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 217.1868 2813.8934 3259.4094 2228.4285 -35.8380 -1178.6071 0.0000 27632.1027 0.0000 34936.5757 0.0000 34936.5757 34936.5757 0.0000 LINE MINIMIZER BRACKET: DX 0.000414698 0.000504053 DU -7.80111 11.5244 DUDX -37615.6 -3.53438 45733.4 LINE MINIMIZER REDUCING GRADIENT FROM 35713.2 TO 35.7132 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 222.5982 2815.5729 3270.8295 2229.0854 -35.7984 -1178.9350 0.0000 27614.8336 0.0000 34938.1861 0.0000 34938.1861 34938.1861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00094076 DU 0 1.6104 DUDX -35713.2 -35713.2 39078 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 218.0250 2813.5176 3259.7047 2228.2570 -35.8200 -1178.9582 0.0000 27623.8410 0.0000 34928.5671 0.0000 34928.5671 34928.5671 0.0000 LINE MINIMIZER BRACKET: DX 0.000448865 0.000491895 DU -8.00862 9.61902 DUDX -35713.2 16.0654 39078 LINE MINIMIZER REDUCING GRADIENT FROM 38323.8 TO 38.3238 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 222.4591 2818.8018 3268.4593 2225.7356 -35.7859 -1178.6539 0.0000 27607.0142 0.0000 34928.0303 0.0000 34928.0303 34928.0303 0.0000 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 239.6297 2833.2100 3314.8628 2226.9020 -35.7449 -1176.8592 0.0000 27590.3619 0.0000 34992.3623 0.0000 34992.3623 34992.3623 0.0000 LINE MINIMIZER BRACKET: DX 0.000857317 0.000857317 DU -0.536851 64.332 DUDX -38323.8 37148.7 112977 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 218.7049 2815.0653 3259.4477 2226.5143 -35.8035 -1178.9874 0.0000 27615.2669 0.0000 34920.2082 0.0000 34920.2082 34920.2082 0.0000 LINE MINIMIZER BRACKET: DX 0.000435764 0.000421553 DU -8.35889 7.82204 DUDX -38323.8 -20.276 37148.7 LINE MINIMIZER REDUCING GRADIENT FROM 38828.3 TO 38.8283 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 224.4349 2816.0869 3271.2941 2229.4480 -35.7885 -1179.9492 0.0000 27598.5562 0.0000 34924.0823 0.0000 34924.0823 34924.0823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000832848 DU 0 3.87408 DUDX -38828.3 -38828.3 48050.5 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 219.5642 2814.4202 3259.2773 2227.3444 -35.7976 -1179.5968 0.0000 27607.7841 0.0000 34912.9958 0.0000 34912.9958 34912.9958 0.0000 LINE MINIMIZER BRACKET: DX 0.000371874 0.000460974 DU -7.21242 11.0865 DUDX -38828.3 24.044 48050.5 LINE MINIMIZER REDUCING GRADIENT FROM 32412.8 TO 32.4128 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 224.2123 2818.6781 3277.4456 2222.9837 -35.7913 -1178.6002 0.0000 27591.2292 0.0000 34920.1574 0.0000 34920.1574 34920.1574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000981284 DU 0 7.16159 DUDX -32412.8 -32412.8 47040.7 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 219.8359 2815.0962 3260.7040 2225.0170 -35.7958 -1179.3706 0.0000 27601.0067 0.0000 34906.4934 0.0000 34906.4934 34906.4934 0.0000 LINE MINIMIZER BRACKET: DX 0.000400471 0.000580813 DU -6.50239 13.664 DUDX -32412.8 -19.4828 47040.7 LINE MINIMIZER REDUCING GRADIENT FROM 36731.2 TO 36.7312 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 224.1319 2815.4485 3272.0527 2227.4572 -35.7565 -1180.0199 0.0000 27584.4245 0.0000 34907.7383 0.0000 34907.7383 34907.7383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000858384 DU 0 1.24493 DUDX -36731.2 -36731.2 39179.1 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 220.2960 2814.1656 3261.3586 2225.7547 -35.7777 -1179.8511 0.0000 27593.0089 0.0000 34898.9551 0.0000 34898.9551 34898.9551 0.0000 LINE MINIMIZER BRACKET: DX 0.000412889 0.000445495 DU -7.53827 8.7832 DUDX -36731.2 121.609 39179.1 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 220.1161 2814.1670 3260.8876 2225.6445 -35.7795 -1179.8170 0.0000 27593.8068 0.0000 34899.0256 0.0000 34899.0256 34899.0256 0.0000 LINE MINIMIZER BRACKET: DX 4.12889e-05 0.000445495 DU -0.070437 8.7832 DUDX -3537.19 121.609 39179.1 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 220.2767 2814.1648 3261.3075 2225.7434 -35.7778 -1179.8478 0.0000 27593.0886 0.0000 34898.9553 0.0000 34898.9553 34898.9553 0.0000 LINE MINIMIZER BRACKET: DX 4.12889e-06 0.000445495 DU -0.00020999 8.7832 DUDX -243.982 121.609 39179.1 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 220.2892 2814.1653 3261.3405 2225.7507 -35.7777 -1179.8499 0.0000 27593.0370 0.0000 34898.9551 0.0000 34898.9551 34898.9551 0.0000 LINE MINIMIZER BRACKET: DX 2.67323e-06 1.45566e-06 DU -0.000292543 8.25525e-05 DUDX -243.982 -7.27442 121.609 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 39392.5 TO 39.3925 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 227.7721 2824.8468 3430.4644 2235.1004 -35.8106 -1179.5695 0.0000 27592.6841 0.0000 35095.4876 0.0000 35095.4876 35095.4876 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014591 DU 0 196.533 DUDX -39392.5 -39392.5 303388 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 219.2760 2814.3301 3259.5486 2225.2730 -35.7814 -1179.9158 0.0000 27592.9941 0.0000 34895.7246 0.0000 34895.7246 34895.7246 0.0000 LINE MINIMIZER BRACKET: DX 0.000165083 0.00129401 DU -3.23049 199.763 DUDX -39392.5 389.38 303388 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 219.3560 2814.3016 3259.4837 2225.3030 -35.7810 -1179.9103 0.0000 27592.9982 0.0000 34895.7511 0.0000 34895.7511 34895.7511 0.0000 LINE MINIMIZER BRACKET: DX 1.65083e-05 0.00129401 DU -0.0265757 199.763 DUDX -3624.13 389.38 303388 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 219.2838 2814.3271 3259.5396 2225.2758 -35.7814 -1179.9153 0.0000 27592.9945 0.0000 34895.7242 0.0000 34895.7242 34895.7242 0.0000 LINE MINIMIZER BRACKET: DX 1.48574e-05 1.65083e-06 DU -0.0268928 0.000317118 DUDX -3624.13 -12.2876 389.38 LINE MINIMIZER REDUCING GRADIENT FROM 13295.5 TO 13.2955 PRESSURE: 1890 0 0 0 0 0 0 0 0 0 GPRESSURE: 1890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1890 371.2787 2876.5783 3504.7084 2256.2717 -35.7330 -1185.7285 0.0000 27591.0981 0.0000 35378.4737 0.0000 35378.4737 35378.4737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0059145 DU 0 482.749 DUDX -13295.5 -13295.5 173097 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 217.9365 2813.8070 3260.1471 2225.6302 -35.7767 -1180.8873 0.0000 27592.7977 0.0000 34893.6545 0.0000 34893.6545 34893.6545 0.0000 LINE MINIMIZER BRACKET: DX 0.00059145 0.00532305 DU -2.06979 484.819 DUDX -13295.5 6269.78 173097 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 217.9682 2813.8120 3259.3314 2225.4493 -35.7782 -1180.5849 0.0000 27592.8607 0.0000 34893.0583 0.0000 34893.0583 34893.0583 0.0000 LINE MINIMIZER BRACKET: DX 0.000401658 0.000189791 DU -2.66592 0.596127 DUDX -13295.5 9.25142 6269.78 LINE MINIMIZER REDUCING GRADIENT FROM 13882.2 TO 13.8822 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 329.2569 2885.7797 3477.9326 2240.8235 -35.7653 -1184.1809 0.0000 27589.8954 0.0000 35303.7420 0.0000 35303.7420 35303.7420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00573411 DU 0 410.684 DUDX -13882.2 -13882.2 156810 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 217.4027 2813.5103 3259.0499 2224.7833 -35.7769 -1181.5298 0.0000 27592.5562 0.0000 34889.9957 0.0000 34889.9957 34889.9957 0.0000 LINE MINIMIZER BRACKET: DX 0.000573411 0.0051607 DU -3.06261 413.746 DUDX -13882.2 3209.99 156810 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 217.3108 2813.4399 3258.7279 2224.8709 -35.7772 -1181.3624 0.0000 27592.6133 0.0000 34889.8232 0.0000 34889.8232 34889.8232 0.0000 LINE MINIMIZER BRACKET: DX 0.000465784 0.000107627 DU -3.23517 0.172561 DUDX -13882.2 -2.45164 3209.99 LINE MINIMIZER REDUCING GRADIENT FROM 16542.5 TO 16.5425 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 279.9778 2852.6764 3426.5876 2247.4691 -35.8434 -1183.7768 0.0000 27589.0226 0.0000 35176.1134 0.0000 35176.1134 35176.1134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421983 DU 0 286.29 DUDX -16542.5 -16542.5 151712 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 216.6642 2811.3026 3258.8394 2225.3078 -35.7838 -1182.1590 0.0000 27592.2465 0.0000 34886.4177 0.0000 34886.4177 34886.4177 0.0000 LINE MINIMIZER BRACKET: DX 0.000421983 0.00379785 DU -3.40543 289.696 DUDX -16542.5 400.708 151712 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 216.6597 2811.4558 3258.6602 2225.2459 -35.7831 -1182.0849 0.0000 27592.2831 0.0000 34886.4366 0.0000 34886.4366 34886.4366 0.0000 LINE MINIMIZER BRACKET: DX 4.21983e-05 0.00379785 DU -0.0188649 289.696 DUDX -1293.08 400.708 151712 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 216.6617 2811.3376 3258.7937 2225.2928 -35.7836 -1182.1416 0.0000 27592.2551 0.0000 34886.4157 0.0000 34886.4157 34886.4157 0.0000 LINE MINIMIZER BRACKET: DX 3.22254e-05 9.97285e-06 DU -0.0208845 0.0020196 DUDX -1293.08 0.421064 400.708 LINE MINIMIZER REDUCING GRADIENT FROM 15788.4 TO 15.7884 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1900 269.0681 2839.9093 3373.6563 2247.8389 -35.8659 -1185.1393 0.0000 27588.8407 0.0000 35098.3080 0.0000 35098.3080 35098.3080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388233 DU 0 211.892 DUDX -15788.4 -15788.4 124695 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 215.9805 2809.5929 3257.9180 2226.4566 -35.7931 -1183.0388 0.0000 27591.8638 0.0000 34882.9799 0.0000 34882.9799 34882.9799 0.0000 LINE MINIMIZER BRACKET: DX 0.000435544 0.00344679 DU -3.43582 215.328 DUDX -15788.4 14.1333 124695 LINE MINIMIZER REDUCING GRADIENT FROM 16978.1 TO 16.9781 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 250.3741 2825.9273 3340.7569 2243.7306 -35.7961 -1186.6924 0.0000 27588.8381 0.0000 35027.1385 0.0000 35027.1385 35027.1385 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322672 DU 0 144.159 DUDX -16978.1 -16978.1 106100 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 215.1978 2807.6392 3257.3314 2227.5150 -35.7937 -1184.1097 0.0000 27591.4381 0.0000 34879.2181 0.0000 34879.2181 34879.2181 0.0000 LINE MINIMIZER BRACKET: DX 0.000444278 0.00278244 DU -3.7618 147.92 DUDX -16978.1 41.3869 106100 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 215.1968 2807.7742 3257.2168 2227.3902 -35.7937 -1184.0108 0.0000 27591.4805 0.0000 34879.2540 0.0000 34879.2540 34879.2540 0.0000 LINE MINIMIZER BRACKET: DX 4.44278e-05 0.00278244 DU -0.0359234 147.92 DUDX -1659.85 41.3869 106100 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 215.1969 2807.6521 3257.3182 2227.5023 -35.7937 -1184.0999 0.0000 27591.4423 0.0000 34879.2183 0.0000 34879.2183 34879.2183 0.0000 LINE MINIMIZER BRACKET: DX 4.44278e-06 0.00278244 DU -0.000195735 147.92 DUDX -128.729 41.3869 106100 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 215.1976 2807.6423 3257.3282 2227.5119 -35.7937 -1184.1073 0.0000 27591.4392 0.0000 34879.2181 0.0000 34879.2181 34879.2181 0.0000 LINE MINIMIZER BRACKET: DX 1.07599e-06 0.00278244 DU -2.64545e-05 147.92 DUDX 0.186997 41.3869 106100 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 215.1978 2807.6392 3257.3314 2227.5150 -35.7937 -1184.1097 0.0000 27591.4381 0.0000 34879.2181 0.0000 34879.2181 34879.2181 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16865.1 TO 16.8651 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 243.4452 2832.1727 3319.6571 2224.6919 -35.7737 -1185.7923 0.0000 27588.9464 0.0000 34987.3474 0.0000 34987.3474 34987.3474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00281578 DU 0 108.129 DUDX -16865.1 -16865.1 93634.9 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 214.4931 2807.7209 3256.8853 2226.0816 -35.7910 -1184.8469 0.0000 27591.0504 0.0000 34875.5933 0.0000 34875.5933 34875.5933 0.0000 LINE MINIMIZER BRACKET: DX 0.000429633 0.00238615 DU -3.6248 111.754 DUDX -16865.1 -5.89256 93634.9 LINE MINIMIZER REDUCING GRADIENT FROM 16799.3 TO 16.7993 PRESSURE: 1910 0 0 0 0 0 0 0 0 0 GPRESSURE: 1910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1910 235.7795 2813.9808 3309.6246 2235.1970 -35.7681 -1188.5708 0.0000 27588.8569 0.0000 34959.0999 0.0000 34959.0999 34959.0999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253716 DU 0 83.5066 DUDX -16799.3 -16799.3 82468.8 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 214.3160 2805.7906 3256.2933 2226.6340 -35.7875 -1185.9184 0.0000 27590.6728 0.0000 34872.0007 0.0000 34872.0007 34872.0007 0.0000 LINE MINIMIZER BRACKET: DX 0.000428687 0.00210847 DU -3.59258 87.0992 DUDX -16799.3 35.8827 82468.8 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 214.2647 2805.9290 3256.1777 2226.5607 -35.7879 -1185.8194 0.0000 27590.7104 0.0000 34872.0353 0.0000 34872.0353 34872.0353 0.0000 LINE MINIMIZER BRACKET: DX 4.28687e-05 0.00210847 DU -0.0345772 87.0992 DUDX -1646.8 35.8827 82468.8 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 214.3102 2805.8039 3256.2799 2226.6265 -35.7876 -1185.9086 0.0000 27590.6766 0.0000 34872.0010 0.0000 34872.0010 34872.0010 0.0000 LINE MINIMIZER BRACKET: DX 4.28687e-06 0.00210847 DU -0.000253503 87.0992 DUDX -132.376 35.8827 82468.8 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 214.3149 2805.7931 3256.2907 2226.6326 -35.7875 -1185.9165 0.0000 27590.6735 0.0000 34872.0007 0.0000 34872.0007 34872.0007 0.0000 LINE MINIMIZER BRACKET: DX 3.47742e-06 8.09454e-07 DU -0.000270425 1.69226e-05 DUDX -132.376 4.11201 35.8827 LINE MINIMIZER REDUCING GRADIENT FROM 17734.4 TO 17.7344 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 233.8102 2821.5804 3297.7266 2216.5293 -35.7972 -1187.5592 0.0000 27588.7664 0.0000 34935.0564 0.0000 34935.0564 34935.0564 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00221395 DU 0 63.0557 DUDX -17734.4 -17734.4 74641.8 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 214.0535 2806.2092 3256.2591 2223.8556 -35.7897 -1186.6535 0.0000 27590.3006 0.0000 34868.2349 0.0000 34868.2349 34868.2349 0.0000 LINE MINIMIZER BRACKET: DX 0.000424783 0.00178917 DU -3.76577 66.8215 DUDX -17734.4 4.79927 74641.8 LINE MINIMIZER REDUCING GRADIENT FROM 18277.2 TO 18.2772 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 231.3269 2805.4358 3295.8418 2232.9361 -35.7695 -1191.2434 0.0000 27588.1218 0.0000 34926.6495 0.0000 34926.6495 34926.6495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00203878 DU 0 58.4146 DUDX -18277.2 -18277.2 75272.9 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 214.4616 2803.7002 3255.5466 2224.7832 -35.7861 -1187.9495 0.0000 27589.8687 0.0000 34864.6247 0.0000 34864.6247 34864.6247 0.0000 LINE MINIMIZER BRACKET: DX 0.000397016 0.00164176 DU -3.61018 62.0248 DUDX -18277.2 81.2045 75272.9 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 214.3565 2803.8998 3255.4330 2224.6721 -35.7865 -1187.8287 0.0000 27589.9118 0.0000 34864.6580 0.0000 34864.6580 34864.6580 0.0000 LINE MINIMIZER BRACKET: DX 3.97016e-05 0.00164176 DU -0.033222 62.0248 DUDX -1751.88 81.2045 75272.9 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 214.4504 2803.7197 3255.5334 2224.7719 -35.7861 -1187.9375 0.0000 27589.8731 0.0000 34864.6248 0.0000 34864.6248 34864.6248 0.0000 LINE MINIMIZER BRACKET: DX 3.97016e-06 0.00164176 DU -0.000104752 62.0248 DUDX -102.074 81.2045 75272.9 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 214.4573 2803.7076 3255.5416 2224.7789 -35.7861 -1187.9449 0.0000 27589.8704 0.0000 34864.6247 0.0000 34864.6247 34864.6247 0.0000 LINE MINIMIZER BRACKET: DX 2.4719e-06 1.49827e-06 DU -0.000132513 2.7761e-05 DUDX -102.074 12.0392 81.2045 LINE MINIMIZER REDUCING GRADIENT FROM 18184.9 TO 18.1849 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 230.6124 2810.1823 3286.2589 2228.2084 -35.7309 -1191.8312 0.0000 27587.4866 0.0000 34915.1865 0.0000 34915.1865 34915.1865 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00198492 DU 0 50.5618 DUDX -18184.9 -18184.9 69125.8 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 214.5663 2802.5973 3254.5657 2224.7002 -35.7749 -1189.1629 0.0000 27589.3658 0.0000 34860.8576 0.0000 34860.8576 34860.8576 0.0000 LINE MINIMIZER BRACKET: DX 0.000413392 0.00157153 DU -3.76708 54.3289 DUDX -18184.9 -26.321 69125.8 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 215.0543 2802.5150 3255.2124 2224.7799 -35.7706 -1189.5690 0.0000 27589.1752 0.0000 34861.3974 0.0000 34861.3974 34861.3974 0.0000 LINE MINIMIZER BRACKET: DX 0.000413392 0.000157153 DU -3.76708 0.539789 DUDX -18184.9 -26.321 6895.1 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 214.6040 2802.5807 3254.6051 2224.7055 -35.7744 -1189.2049 0.0000 27589.3467 0.0000 34860.8626 0.0000 34860.8626 34860.8626 0.0000 LINE MINIMIZER BRACKET: DX 0.000413392 1.57153e-05 DU -3.76708 0.00500925 DUDX -18184.9 -26.321 665.585 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 214.5700 2802.5956 3254.5694 2224.7007 -35.7748 -1189.1671 0.0000 27589.3640 0.0000 34860.8577 0.0000 34860.8577 34860.8577 0.0000 LINE MINIMIZER BRACKET: DX 0.000413392 1.57153e-06 DU -3.76708 6.57144e-05 DUDX -18184.9 -26.321 42.8651 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 214.5670 2802.5970 3254.5664 2224.7003 -35.7749 -1189.1637 0.0000 27589.3654 0.0000 34860.8576 0.0000 34860.8576 34860.8576 0.0000 LINE MINIMIZER BRACKET: DX 3.0354e-07 1.26799e-06 DU -5.36424e-05 0.000119357 DUDX -26.321 -12.9578 42.8651 LINE MINIMIZER REDUCING GRADIENT FROM 17391.7 TO 17.3917 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 235.2425 2810.5297 3298.4445 2224.0346 -35.7058 -1193.1320 0.0000 27586.6408 0.0000 34926.0543 0.0000 34926.0543 34926.0543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201785 DU 0 65.1968 DUDX -17391.7 -17391.7 81473.7 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 214.7508 2801.9704 3254.4438 2223.7414 -35.7630 -1190.2128 0.0000 27588.8813 0.0000 34857.8118 0.0000 34857.8118 34857.8118 0.0000 LINE MINIMIZER BRACKET: DX 0.000353045 0.00166481 DU -3.04576 68.2425 DUDX -17391.7 125.246 81473.7 PRESSURE: 1930 0 0 0 0 0 0 0 0 0 GPRESSURE: 1930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1930 214.6672 2801.9946 3254.3047 2223.8212 -35.7642 -1190.1148 0.0000 27588.9296 0.0000 34857.8383 0.0000 34857.8383 34857.8383 0.0000 LINE MINIMIZER BRACKET: DX 3.53045e-05 0.00166481 DU -0.0264596 68.2425 DUDX -1623.14 125.246 81473.7 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 214.7417 2801.9724 3254.4284 2223.7492 -35.7631 -1190.2031 0.0000 27588.8861 0.0000 34857.8117 0.0000 34857.8117 34857.8117 0.0000 LINE MINIMIZER BRACKET: DX 3.1774e-05 3.53045e-06 DU -0.0265627 0.000103107 DUDX -1623.14 -49.5572 125.246 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 214.7446 2801.9718 3254.4332 2223.7467 -35.7631 -1190.2061 0.0000 27588.8846 0.0000 34857.8117 0.0000 34857.8117 34857.8117 0.0000 LINE MINIMIZER BRACKET: DX 1.11068e-06 2.41977e-06 DU -3.21665e-05 0.000135274 DUDX -49.5572 5.43666 125.246 LINE MINIMIZER REDUCING GRADIENT FROM 14547.1 TO 14.5471 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 233.0169 2803.3301 3298.3527 2228.4248 -35.7504 -1193.7347 0.0000 27585.7548 0.0000 34919.3942 0.0000 34919.3942 34919.3942 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225015 DU 0 61.5825 DUDX -14547.1 -14547.1 69259.5 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 215.1021 2800.3802 3254.2800 2223.7612 -35.7611 -1191.1335 0.0000 27588.3340 0.0000 34854.9628 0.0000 34854.9628 34854.9628 0.0000 LINE MINIMIZER BRACKET: DX 0.000390468 0.00185968 DU -2.84891 64.4314 DUDX -14547.1 -32.1925 69259.5 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 215.6868 2799.8920 3255.3527 2223.8856 -35.7602 -1191.5281 0.0000 27588.0728 0.0000 34855.6016 0.0000 34855.6016 34855.6016 0.0000 LINE MINIMIZER BRACKET: DX 0.000390468 0.000185968 DU -2.84891 0.638864 DUDX -14547.1 -32.1925 6905.15 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 215.1485 2800.3235 3254.3539 2223.7702 -35.7610 -1191.1743 0.0000 27588.3079 0.0000 34854.9686 0.0000 34854.9686 34854.9686 0.0000 LINE MINIMIZER BRACKET: DX 0.000390468 1.85968e-05 DU -2.84891 0.00584902 DUDX -14547.1 -32.1925 660.989 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 215.1066 2800.3744 3254.2870 2223.7620 -35.7611 -1191.1376 0.0000 27588.3314 0.0000 34854.9628 0.0000 34854.9628 34854.9628 0.0000 LINE MINIMIZER BRACKET: DX 1.85968e-06 1.67371e-05 DU -2.83444e-06 0.00585185 DUDX -32.1925 37.1182 660.989 LINE MINIMIZER REDUCING GRADIENT FROM 15612.2 TO 15.6122 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 229.2371 2806.3179 3279.7248 2223.8807 -35.7497 -1194.4335 0.0000 27585.0009 0.0000 34893.9781 0.0000 34893.9781 34893.9781 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197941 DU 0 39.0154 DUDX -15612.2 -15612.2 54878.9 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 215.2689 2799.5487 3253.9446 2223.1774 -35.7590 -1192.2079 0.0000 27587.5866 0.0000 34851.5593 0.0000 34851.5593 34851.5593 0.0000 LINE MINIMIZER BRACKET: DX 0.000437437 0.00154197 DU -3.40343 42.4188 DUDX -15612.2 44.511 54878.9 PRESSURE: 1940 0 0 0 0 0 0 0 0 0 GPRESSURE: 1940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1940 215.1774 2799.5767 3253.8254 2223.2202 -35.7592 -1192.1097 0.0000 27587.6608 0.0000 34851.5916 0.0000 34851.5916 34851.5916 0.0000 LINE MINIMIZER BRACKET: DX 4.37437e-05 0.00154197 DU -0.0322714 42.4188 DUDX -1519.26 44.511 54878.9 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 215.2590 2799.5509 3253.9312 2223.1815 -35.7590 -1192.1982 0.0000 27587.5940 0.0000 34851.5595 0.0000 34851.5595 34851.5595 0.0000 LINE MINIMIZER BRACKET: DX 4.37437e-06 0.00154197 DU -0.000188291 42.4188 DUDX -111.847 44.511 54878.9 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 215.2664 2799.5492 3253.9412 2223.1784 -35.7590 -1192.2054 0.0000 27587.5884 0.0000 34851.5592 0.0000 34851.5592 34851.5592 0.0000 LINE MINIMIZER BRACKET: DX 3.26246e-06 1.11191e-06 DU -0.000293205 0.000104914 DUDX -111.847 4.76699 44.511 LINE MINIMIZER REDUCING GRADIENT FROM 16051.9 TO 16.0519 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 227.3083 2808.6472 3281.6693 2223.7126 -35.7781 -1195.6702 0.0000 27584.0812 0.0000 34893.9705 0.0000 34893.9705 34893.9705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0018441 DU 0 42.4113 DUDX -16051.9 -16051.9 62007.5 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 215.2568 2799.6718 3253.1096 2222.6202 -35.7632 -1193.2383 0.0000 27586.8595 0.0000 34848.5164 0.0000 34848.5164 34848.5164 0.0000 LINE MINIMIZER BRACKET: DX 0.000379014 0.00146508 DU -3.04282 45.4541 DUDX -16051.9 -1.5567 62007.5 LINE MINIMIZER REDUCING GRADIENT FROM 14827.1 TO 14.8271 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 224.9858 2808.3761 3277.7778 2222.0957 -35.7685 -1197.4700 0.0000 27583.1150 0.0000 34883.1121 0.0000 34883.1121 34883.1121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191843 DU 0 34.5957 DUDX -14827.1 -14827.1 50772.2 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 214.7700 2799.9414 3252.9786 2221.8972 -35.7648 -1194.5125 0.0000 27586.0068 0.0000 34845.3166 0.0000 34845.3166 34845.3166 0.0000 LINE MINIMIZER BRACKET: DX 0.000432811 0.00148562 DU -3.19977 37.7955 DUDX -14827.1 35.0651 50772.2 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 214.7484 2799.8701 3252.8416 2221.9536 -35.7646 -1194.3936 0.0000 27586.0919 0.0000 34845.3473 0.0000 34845.3473 34845.3473 0.0000 LINE MINIMIZER BRACKET: DX 4.32811e-05 0.00148562 DU -0.0306379 37.7955 DUDX -1449.63 35.0651 50772.2 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 214.7671 2799.9338 3252.9634 2221.9027 -35.7648 -1194.5007 0.0000 27586.0153 0.0000 34845.3168 0.0000 34845.3168 34845.3168 0.0000 LINE MINIMIZER BRACKET: DX 4.32811e-06 0.00148562 DU -0.000195908 37.7955 DUDX -113.388 35.0651 50772.2 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 214.7693 2799.9397 3252.9752 2221.8984 -35.7648 -1194.5100 0.0000 27586.0086 0.0000 34845.3166 0.0000 34845.3166 34845.3166 0.0000 LINE MINIMIZER BRACKET: DX 3.38346e-06 9.44647e-07 DU -0.000218374 2.24656e-05 DUDX -113.388 2.664 35.0651 LINE MINIMIZER REDUCING GRADIENT FROM 15613.7 TO 15.6137 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1950 223.8207 2810.1197 3274.3499 2220.2665 -35.7551 -1198.8488 0.0000 27582.2495 0.0000 34876.2024 0.0000 34876.2024 34876.2024 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176894 DU 0 30.8858 DUDX -15613.7 -15613.7 50536 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 214.3283 2800.6817 3252.6101 2220.9343 -35.7628 -1195.8493 0.0000 27585.1127 0.0000 34842.0551 0.0000 34842.0551 34842.0551 0.0000 LINE MINIMIZER BRACKET: DX 0.000417549 0.0013514 DU -3.26155 34.1473 DUDX -15613.7 -6.10693 50536 LINE MINIMIZER REDUCING GRADIENT FROM 14319.1 TO 14.3191 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 222.5362 2807.6765 3271.0167 2222.3562 -35.7757 -1200.7773 0.0000 27581.2378 0.0000 34868.2703 0.0000 34868.2703 34868.2703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188722 DU 0 26.2152 DUDX -14319.1 -14319.1 42040 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 213.9757 2800.7725 3252.2444 2220.7067 -35.7664 -1197.4213 0.0000 27584.1200 0.0000 34838.6316 0.0000 34838.6316 34838.6316 0.0000 LINE MINIMIZER BRACKET: DX 0.000478964 0.00140825 DU -3.4234 29.6386 DUDX -14319.1 19.7088 42040 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 213.9364 2800.7119 3252.1264 2220.7114 -35.7661 -1197.2741 0.0000 27584.2190 0.0000 34838.6650 0.0000 34838.6650 34838.6650 0.0000 LINE MINIMIZER BRACKET: DX 4.78964e-05 0.00140825 DU -0.0333754 29.6386 DUDX -1413.1 19.7088 42040 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 213.9710 2800.7659 3252.2311 2220.7070 -35.7664 -1197.4067 0.0000 27584.1298 0.0000 34838.6318 0.0000 34838.6318 34838.6318 0.0000 LINE MINIMIZER BRACKET: DX 4.78964e-06 0.00140825 DU -0.000141589 29.6386 DUDX -123.56 19.7088 42040 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 213.9748 2800.7712 3252.2417 2220.7067 -35.7664 -1197.4184 0.0000 27584.1220 0.0000 34838.6316 0.0000 34838.6316 34838.6316 0.0000 LINE MINIMIZER BRACKET: DX 3.83168e-06 9.57958e-07 DU -0.000165962 2.43731e-05 DUDX -123.56 -8.94582 19.7088 LINE MINIMIZER REDUCING GRADIENT FROM 16006.9 TO 16.0069 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 221.2882 2817.9789 3270.0185 2212.3531 -35.7823 -1200.8437 0.0000 27580.2802 0.0000 34865.2929 0.0000 34865.2929 34865.2929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166606 DU 0 26.6613 DUDX -16006.9 -16006.9 47978.6 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 213.4453 2803.4878 3251.4643 2218.1106 -35.7707 -1198.5904 0.0000 27583.1522 0.0000 34835.2990 0.0000 34835.2990 34835.2990 0.0000 LINE MINIMIZER BRACKET: DX 0.000416572 0.00124949 DU -3.33262 29.9939 DUDX -16006.9 6.64173 47978.6 LINE MINIMIZER REDUCING GRADIENT FROM 15963.1 TO 15.9631 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 224.1062 2809.5085 3274.1018 2219.3482 -35.7579 -1203.1352 0.0000 27579.1706 0.0000 34867.3423 0.0000 34867.3423 34867.3423 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165252 DU 0 32.0433 DUDX -15963.1 -15963.1 54580 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 213.4177 2803.3243 3251.1648 2217.8587 -35.7682 -1199.9098 0.0000 27582.2441 0.0000 34832.3316 0.0000 34832.3316 34832.3316 0.0000 LINE MINIMIZER BRACKET: DX 0.000373076 0.00127944 DU -2.96737 35.0107 DUDX -15963.1 47.8561 54580 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 213.3564 2803.3007 3251.0520 2217.8699 -35.7684 -1199.7857 0.0000 27582.3347 0.0000 34832.3597 0.0000 34832.3597 34832.3597 0.0000 LINE MINIMIZER BRACKET: DX 3.73076e-05 0.00127944 DU -0.0280634 35.0107 DUDX -1551.23 47.8561 54580 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 213.4109 2803.3215 3251.1521 2217.8597 -35.7682 -1199.8975 0.0000 27582.2531 0.0000 34832.3316 0.0000 34832.3316 34832.3316 0.0000 LINE MINIMIZER BRACKET: DX 3.73076e-06 0.00127944 DU -1.43795e-05 35.0107 DUDX -112.032 47.8561 54580 LINE MINIMIZER REDUCING GRADIENT FROM 13215.5 TO 13.2155 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 220.4680 2817.2842 3275.2666 2211.5499 -35.7718 -1201.7222 0.0000 27578.3394 0.0000 34865.4141 0.0000 34865.4141 34865.4141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001989 DU 0 33.0824 DUDX -13215.5 -13215.5 46427.1 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 212.7364 2804.8791 3250.8647 2215.9259 -35.7694 -1200.5910 0.0000 27581.3767 0.0000 34829.4224 0.0000 34829.4224 34829.4224 0.0000 LINE MINIMIZER BRACKET: DX 0.00044032 0.00154868 DU -2.90928 35.9917 DUDX -13215.5 4.76849 46427.1 LINE MINIMIZER REDUCING GRADIENT FROM 16439.9 TO 16.4399 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 219.9932 2812.0839 3267.7204 2217.0716 -35.7567 -1203.0258 0.0000 27577.4028 0.0000 34855.4894 0.0000 34855.4894 34855.4894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157214 DU 0 26.067 DUDX -16439.9 -16439.9 49436.3 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 212.2309 2804.9821 3250.2126 2215.6999 -35.7666 -1201.5185 0.0000 27580.3763 0.0000 34826.2166 0.0000 34826.2166 34826.2166 0.0000 LINE MINIMIZER BRACKET: DX 0.000391361 0.00118078 DU -3.20576 29.2727 DUDX -16439.9 48.5253 49436.3 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 212.2124 2804.9214 3250.1322 2215.7072 -35.7669 -1201.4354 0.0000 27580.4761 0.0000 34826.2470 0.0000 34826.2470 34826.2470 0.0000 LINE MINIMIZER BRACKET: DX 3.91361e-05 0.00118078 DU -0.0304141 29.2727 DUDX -1597.96 48.5253 49436.3 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 212.2284 2804.9755 3250.2031 2215.7005 -35.7667 -1201.5102 0.0000 27580.3862 0.0000 34826.2168 0.0000 34826.2168 34826.2168 0.0000 LINE MINIMIZER BRACKET: DX 3.91361e-06 0.00118078 DU -0.000149199 29.2727 DUDX -116.098 48.5253 49436.3 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 212.2302 2804.9802 3250.2099 2215.7000 -35.7666 -1201.5162 0.0000 27580.3791 0.0000 34826.2167 0.0000 34826.2167 34826.2167 0.0000 LINE MINIMIZER BRACKET: DX 1.09586e-06 0.00118078 DU -3.78347e-05 29.2727 DUDX 2.42951 48.5253 49436.3 PRESSURE: 1970 0 0 0 0 0 0 0 0 0 GPRESSURE: 1970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1970 212.2309 2804.9821 3250.2126 2215.6999 -35.7666 -1201.5185 0.0000 27580.3763 0.0000 34826.2166 0.0000 34826.2166 34826.2166 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14168.3 TO 14.1683 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 222.5521 2812.9236 3276.9066 2215.0350 -35.7358 -1203.2621 0.0000 27576.2829 0.0000 34864.7023 0.0000 34864.7023 34864.7023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017983 DU 0 38.4857 DUDX -14168.3 -14168.3 57074.7 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 212.1184 2805.0505 3249.8326 2215.0168 -35.7608 -1202.1414 0.0000 27579.5511 0.0000 34823.6671 0.0000 34823.6671 34823.6671 0.0000 LINE MINIMIZER BRACKET: DX 0.000358157 0.00144014 DU -2.54947 41.0351 DUDX -14168.3 -52.9388 57074.7 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 212.3766 2805.2905 3250.4744 2214.8191 -35.7584 -1202.3529 0.0000 27579.2205 0.0000 34824.0697 0.0000 34824.0697 34824.0697 0.0000 LINE MINIMIZER BRACKET: DX 0.000358157 0.000144014 DU -2.54947 0.402575 DUDX -14168.3 -52.9388 5646.15 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 212.1364 2805.0690 3249.8762 2214.9950 -35.7606 -1202.1635 0.0000 27579.5180 0.0000 34823.6705 0.0000 34823.6705 34823.6705 0.0000 LINE MINIMIZER BRACKET: DX 0.000358157 1.44014e-05 DU -2.54947 0.00331551 DUDX -14168.3 -52.9388 516.576 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 212.1201 2805.0523 3249.8367 2215.0146 -35.7608 -1202.1436 0.0000 27579.5477 0.0000 34823.6671 0.0000 34823.6671 34823.6671 0.0000 LINE MINIMIZER BRACKET: DX 1.44014e-06 1.29613e-05 DU -8.75626e-05 0.00340308 DUDX -52.9388 4.00627 516.576 LINE MINIMIZER REDUCING GRADIENT FROM 12277.5 TO 12.2775 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 225.2806 2810.3056 3275.7613 2215.1231 -35.7222 -1204.1841 0.0000 27575.2423 0.0000 34861.8065 0.0000 34861.8065 34861.8065 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020548 DU 0 38.1394 DUDX -12277.5 -12277.5 49233.8 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 212.3484 2804.4890 3249.7386 2214.4892 -35.7534 -1202.8259 0.0000 27578.6804 0.0000 34821.1662 0.0000 34821.1662 34821.1662 0.0000 LINE MINIMIZER BRACKET: DX 0.000409028 0.00164577 DU -2.50081 40.6402 DUDX -12277.5 44.0123 49233.8 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 212.2724 2804.5093 3249.6296 2214.5295 -35.7542 -1202.7638 0.0000 27578.7670 0.0000 34821.1898 0.0000 34821.1898 34821.1898 0.0000 LINE MINIMIZER BRACKET: DX 4.09028e-05 0.00164577 DU -0.0235018 40.6402 DUDX -1186.6 44.0123 49233.8 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 212.3403 2804.4906 3249.7265 2214.4931 -35.7535 -1202.8197 0.0000 27578.6891 0.0000 34821.1664 0.0000 34821.1664 34821.1664 0.0000 LINE MINIMIZER BRACKET: DX 4.09028e-06 0.00164577 DU -0.000102041 40.6402 DUDX -79.0335 44.0123 49233.8 PRESSURE: 1980 0 0 0 0 0 0 0 0 0 GPRESSURE: 1980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1980 212.3458 2804.4895 3249.7347 2214.4905 -35.7535 -1202.8239 0.0000 27578.6831 0.0000 34821.1662 0.0000 34821.1662 34821.1662 0.0000 LINE MINIMIZER BRACKET: DX 2.785e-06 1.30528e-06 DU -0.000129284 2.72431e-05 DUDX -79.0335 4.74653 44.0123 LINE MINIMIZER REDUCING GRADIENT FROM 12621.6 TO 12.6216 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 227.6031 2804.3608 3275.6532 2219.1098 -35.7569 -1204.0389 0.0000 27574.1021 0.0000 34861.0332 0.0000 34861.0332 34861.0332 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197932 DU 0 39.8669 DUDX -12621.6 -12621.6 52824.7 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 212.9588 2802.8940 3249.3508 2214.8529 -35.7544 -1203.3299 0.0000 27577.7902 0.0000 34818.7624 0.0000 34818.7624 34818.7624 0.0000 LINE MINIMIZER BRACKET: DX 0.000381252 0.00159807 DU -2.40382 42.2708 DUDX -12621.6 11.841 52824.7 LINE MINIMIZER REDUCING GRADIENT FROM 11452.6 TO 11.4526 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 227.5633 2806.3897 3272.0577 2216.3494 -35.7369 -1203.4162 0.0000 27573.0016 0.0000 34856.2086 0.0000 34856.2086 34856.2086 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216392 DU 0 37.4462 DUDX -11452.6 -11452.6 46033 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 213.2763 2801.9401 3248.9885 2214.6389 -35.7513 -1203.6211 0.0000 27576.8252 0.0000 34816.2966 0.0000 34816.2966 34816.2966 0.0000 LINE MINIMIZER BRACKET: DX 0.000430889 0.00173303 DU -2.46585 39.912 DUDX -11452.6 6.8838 46033 LINE MINIMIZER REDUCING GRADIENT FROM 11135.1 TO 11.1351 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 227.3577 2803.9046 3278.1044 2220.6293 -35.7440 -1204.7694 0.0000 27571.9871 0.0000 34861.4697 0.0000 34861.4697 34861.4697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00221458 DU 0 45.1731 DUDX -11135.1 -11135.1 51870.6 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 213.4831 2800.7770 3248.5644 2215.1706 -35.7503 -1204.0833 0.0000 27575.9600 0.0000 34814.1214 0.0000 34814.1214 34814.1214 0.0000 LINE MINIMIZER BRACKET: DX 0.000391012 0.00182357 DU -2.17512 47.3482 DUDX -11135.1 9.47658 51870.6 LINE MINIMIZER REDUCING GRADIENT FROM 11166.1 TO 11.1661 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 228.3062 2804.7919 3275.2322 2217.4573 -35.7205 -1206.0905 0.0000 27571.0044 0.0000 34854.9809 0.0000 34854.9809 34854.9809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219827 DU 0 40.8595 DUDX -11166.1 -11166.1 48318 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 213.5903 2799.9072 3248.6888 2215.0898 -35.7450 -1204.7317 0.0000 27575.0185 0.0000 34811.8179 0.0000 34811.8179 34811.8179 0.0000 LINE MINIMIZER BRACKET: DX 0.000412497 0.00178578 DU -2.30349 43.1629 DUDX -11166.1 -0.554262 48318 LINE MINIMIZER REDUCING GRADIENT FROM 10869.8 TO 10.8698 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 223.5303 2804.9421 3278.0024 2218.9243 -35.6975 -1207.4387 0.0000 27569.9745 0.0000 34852.2374 0.0000 34852.2374 34852.2374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219459 DU 0 40.4194 DUDX -10869.8 -10869.8 47698.4 PRESSURE: 1990 0 0 0 0 0 0 0 0 0 GPRESSURE: 1990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1990 213.5420 2799.4177 3248.5905 2215.2134 -35.7365 -1205.4939 0.0000 27574.0713 0.0000 34809.6046 0.0000 34809.6046 34809.6046 0.0000 LINE MINIMIZER BRACKET: DX 0.000407249 0.00178734 DU -2.21333 42.6327 DUDX -10869.8 0.10196 47698.4 LINE MINIMIZER REDUCING GRADIENT FROM 11551.6 TO 11.5516 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 221.5242 2803.8317 3258.3421 2217.5911 -35.7366 -1208.8298 0.0000 27568.9723 0.0000 34825.6950 0.0000 34825.6950 34825.6950 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199008 DU 0 16.0904 DUDX -11551.6 -11551.6 27693.7 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 213.4634 2798.8755 3248.3654 2215.5096 -35.7369 -1206.8062 0.0000 27572.5573 0.0000 34806.2283 0.0000 34806.2283 34806.2283 0.0000 LINE MINIMIZER BRACKET: DX 0.000585339 0.00140474 DU -3.37635 19.4668 DUDX -11551.6 11.1769 27693.7 LINE MINIMIZER REDUCING GRADIENT FROM 12792.7 TO 12.7927 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 220.6440 2808.7399 3276.4826 2214.3717 -35.7663 -1208.7618 0.0000 27567.5131 0.0000 34843.2232 0.0000 34843.2232 34843.2232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173842 DU 0 36.9949 DUDX -12792.7 -12792.7 55381.7 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 213.3483 2799.4433 3248.1016 2214.7941 -35.7427 -1207.4099 0.0000 27571.5999 0.0000 34804.1347 0.0000 34804.1347 34804.1347 0.0000 LINE MINIMIZER BRACKET: DX 0.00032634 0.00141208 DU -2.09359 39.0885 DUDX -12792.7 -28.3276 55381.7 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 213.5079 2799.8730 3248.7797 2214.5564 -35.7452 -1207.6373 0.0000 27571.1872 0.0000 34804.5217 0.0000 34804.5217 34804.5217 0.0000 LINE MINIMIZER BRACKET: DX 0.00032634 0.000141208 DU -2.09359 0.387014 DUDX -12792.7 -28.3276 5510.59 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 213.3586 2799.4813 3248.1478 2214.7684 -35.7429 -1207.4336 0.0000 27571.5586 0.0000 34804.1382 0.0000 34804.1382 34804.1382 0.0000 LINE MINIMIZER BRACKET: DX 0.00032634 1.41208e-05 DU -2.09359 0.00350717 DUDX -12792.7 -28.3276 525.228 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 213.3493 2799.4471 3248.1060 2214.7915 -35.7427 -1207.4123 0.0000 27571.5958 0.0000 34804.1347 0.0000 34804.1347 34804.1347 0.0000 LINE MINIMIZER BRACKET: DX 0.00032634 1.41208e-06 DU -2.09359 5.99551e-05 DUDX -12792.7 -28.3276 27.0235 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 213.3485 2799.4441 3248.1025 2214.7936 -35.7427 -1207.4104 0.0000 27571.5991 0.0000 34804.1347 0.0000 34804.1347 34804.1347 0.0000 LINE MINIMIZER BRACKET: DX 2.82547e-07 1.12953e-06 DU -8.62062e-06 6.85758e-05 DUDX -28.3276 -17.2523 27.0235 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 213.3486 2799.4444 3248.1029 2214.7934 -35.7427 -1207.4106 0.0000 27571.5988 0.0000 34804.1347 0.0000 34804.1347 34804.1347 0.0000 LINE MINIMIZER BRACKET: DX 2.82547e-07 1.24975e-07 DU -8.62062e-06 4.43742e-05 DUDX -28.3276 -17.2523 -12.3536 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 39.1402, 0.0192113/step Wall: 39.3832, 0.0193296/step, 0 hours remaining, 91.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 213.3485 2799.4441 3248.1025 2214.7936 -35.7427 -1207.4104 0.0000 27571.5991 0.0000 34804.1347 0.0000 34804.1347 34804.1347 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.000 seconds, 91.480 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.000 seconds, 91.480 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 200000 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 213.3485 2799.4441 3248.1025 2214.7936 -35.7427 -1207.4104 0.0000 27571.5991 4875.9354 39680.0700 297.8493 34804.1347 39678.5135 297.8493 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 1205.9125 4106.2385 3647.2072 2352.5995 -34.8768 -1028.7415 0.0000 27576.6729 2889.5853 40714.5975 176.5120 37825.0123 40727.7423 171.6409 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 1309.9143 4210.8283 3673.0646 2300.0677 -35.3963 -986.3644 0.0000 27500.6582 3399.4154 41372.1879 207.6552 37972.7725 41397.3716 196.5249 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 1250.5893 4303.8315 3676.1764 2375.0450 -36.1422 -964.5288 0.0000 27398.1488 3739.5864 41742.7064 228.4348 38003.1200 41774.1793 218.0618 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 1447.7569 4325.9281 3672.4068 2374.1351 -35.2312 -949.1676 0.0000 27296.5637 3889.0200 42021.4119 237.5630 38132.3919 42039.8335 232.8385 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 1426.8175 4458.7912 3738.4787 2367.7846 -34.6697 -943.7167 0.0000 27208.7609 3999.1496 42221.3960 244.2903 38222.2463 42247.0841 244.0126 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 1441.7796 4462.1430 3695.1472 2391.7418 -35.2088 -968.4597 0.0000 27108.9536 4243.5486 42339.6453 259.2196 38096.0966 42370.9827 250.6514 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 1522.2091 4466.9795 3703.1378 2447.8677 -36.4736 -970.5610 0.0000 27003.0149 4366.5448 42502.7192 266.7329 38136.1744 42529.6885 260.0030 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 1542.9311 4521.7585 3738.6696 2361.0580 -35.1358 -907.2930 0.0000 26894.3616 4442.3879 42558.7379 271.3658 38116.3500 42585.1252 266.9568 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 1547.0809 4614.9929 3708.5946 2395.0681 -35.6378 -913.6707 0.0000 26836.1891 4368.2955 42520.9125 266.8398 38152.6170 42551.3755 268.7214 TMD 3000 Domain: 1 1.09451 1.33583 TMD 3000 Domain: 2 1.09451 0.947383 TMD 3000 Domain: 3 1.09451 1.35696 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 51.9476, 0.0127745/step Wall: 52.2688, 0.0128527/step, 0.710467 hours remaining, 92.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 1596.8704 4605.8913 3706.8413 2443.4786 -35.6297 -959.2170 0.0000 26797.5360 4467.9103 42623.6812 272.9248 38155.7708 42654.6956 270.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.000 seconds, 92.281 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.000 seconds, 92.281 MB of memory in use PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 1598.4540 4544.5993 3704.8493 2429.5204 -35.6754 -934.7539 0.0000 26709.2091 4546.3316 42562.5344 277.7152 38016.2029 42590.2685 274.6789 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 1588.4809 4590.2872 3685.1680 2443.2260 -34.8551 -952.0805 0.0000 26669.0481 4553.3983 42542.6729 278.1469 37989.2746 42572.7213 276.4788 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 1653.8315 4633.9176 3730.2027 2422.6669 -35.1327 -945.3733 0.0000 26610.6174 4495.5215 42566.2515 274.6115 38070.7300 42598.7813 277.1212 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 1665.9004 4664.3593 3710.4350 2392.1867 -34.8582 -976.3499 0.0000 26570.8352 4562.2243 42554.7330 278.6861 37992.5087 42582.8114 278.6343 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 1652.9231 4617.1055 3739.3180 2429.7966 -34.9869 -964.0821 0.0000 26555.9921 4578.5149 42574.5814 279.6812 37996.0665 42601.4011 280.9847 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 1671.7462 4597.4491 3713.6446 2433.5636 -36.2641 -918.5657 0.0000 26502.7544 4572.4162 42536.7443 279.3086 37964.3281 42563.7664 281.1318 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 1729.1922 4637.1637 3717.1743 2417.8617 -36.5922 -976.2872 0.0000 26485.9521 4510.9998 42485.4643 275.5570 37974.4645 42519.8717 281.0805 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 1666.7958 4683.5975 3680.0645 2440.0066 -37.7825 -916.6236 0.0000 26418.2008 4671.2860 42605.5451 285.3481 37934.2591 42638.3580 284.2088 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 1659.3142 4745.2631 3700.2222 2405.2972 -37.1477 -927.3463 0.0000 26394.0361 4632.9696 42572.6083 283.0076 37939.6387 42604.5609 286.2803 TMD 4000 Domain: 1 1.08896 1.32079 TMD 4000 Domain: 2 1.08896 0.886796 TMD 4000 Domain: 3 1.08896 1.44101 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 64.7392, 0.0127916/step Wall: 65.1345, 0.0128656/step, 0.707609 hours remaining, 92.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 1676.2807 4653.7885 3691.2487 2446.7818 -37.5290 -923.3046 0.0000 26342.5929 4723.0311 42572.8901 288.5090 37849.8590 42608.1192 287.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.000 seconds, 92.469 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.000 seconds, 92.469 MB of memory in use PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 1670.0025 4723.8026 3687.3030 2412.2451 -37.5978 -941.7997 0.0000 26338.7926 4675.6649 42528.4132 285.6156 37852.7483 42559.6303 287.5654 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 1661.2721 4684.9660 3682.0838 2433.4623 -37.1900 -994.3681 0.0000 26349.0931 4756.6062 42535.9254 290.5600 37779.3192 42577.8152 287.7465 LDB: ============= START OF LOAD BALANCING ============== 69.0805 LDB: ============== END OF LOAD BALANCING =============== 69.0806 LDB: =============== DONE WITH MIGRATION ================ 69.0807 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 1705.2245 4718.9374 3695.3155 2429.3535 -36.9157 -967.3142 0.0000 26306.0662 4741.7821 42592.4493 289.6544 37850.6672 42628.3081 290.0296 LDB: ============= START OF LOAD BALANCING ============== 70.3909 LDB: ============== END OF LOAD BALANCING =============== 70.391 LDB: =============== DONE WITH MIGRATION ================ 70.3911 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 1730.7970 4725.6448 3738.6969 2408.3716 -38.2458 -986.1326 0.0000 26285.0840 4733.9173 42598.1332 289.1740 37864.2159 42637.5900 291.0432 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 1709.1488 4812.0096 3705.2155 2349.8814 -38.1046 -957.1205 0.0000 26273.2801 4792.7367 42647.0470 292.7670 37854.3103 42684.5234 293.0835 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 1787.6884 4690.7958 3693.5413 2458.4819 -37.1050 -949.2572 0.0000 26223.2819 4796.9501 42664.3771 293.0244 37867.4270 42699.8499 294.5303 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 1785.9618 4738.8940 3710.8212 2438.1437 -37.2038 -950.9555 0.0000 26198.4053 4776.0800 42660.1467 291.7496 37884.0667 42698.8007 295.1035 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 1744.9946 4755.1948 3717.0508 2438.6168 -37.6929 -970.5278 0.0000 26181.6719 4819.4777 42648.7860 294.4005 37829.3083 42685.2993 296.4394 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 1723.9170 4707.1140 3693.7201 2475.5013 -38.9784 -961.3665 0.0000 26161.8686 4874.8281 42636.6041 297.7816 37761.7760 42680.3506 294.8512 TMD 5000 Domain: 1 1.0834 1.31497 TMD 5000 Domain: 2 1.0834 0.963352 TMD 5000 Domain: 3 1.0834 1.60033 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 77.5926, 0.0128534/step Wall: 78.0602, 0.0129257/step, 0.707324 hours remaining, 92.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 1709.5863 4844.1783 3694.3020 2367.6084 -39.4823 -964.9383 0.0000 26171.8146 4894.7842 42677.8530 299.0007 37783.0689 42721.7009 296.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.000 seconds, 92.688 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.000 seconds, 92.688 MB of memory in use PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 1708.6953 4724.4883 3693.7549 2420.6199 -40.1803 -940.0146 0.0000 26145.5480 4934.2801 42647.1915 301.4133 37712.9114 42692.7632 298.4066 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 1711.4508 4728.6281 3679.6063 2403.7416 -39.2876 -943.8156 0.0000 26125.8512 4876.8636 42543.0383 297.9060 37666.1748 42582.6863 295.4663 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 1775.3897 4764.1628 3711.6447 2393.5430 -38.8343 -961.5973 0.0000 26134.6037 4768.4612 42547.3735 291.2842 37778.9123 42584.3922 294.4920 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 1792.7219 4690.7073 3687.8699 2408.3635 -39.6416 -1018.4910 0.0000 26150.2946 4844.0154 42515.8402 295.8994 37671.8247 42554.4800 293.8484 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 1677.0374 4784.7282 3676.6546 2305.2086 -38.7637 -955.5605 0.0000 26139.7430 4826.3611 42415.4088 294.8210 37589.0477 42456.8449 290.3585 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 1753.2631 4728.4067 3673.4885 2391.1479 -38.3376 -1000.4844 0.0000 26137.7592 4726.7236 42371.9669 288.7346 37645.2433 42410.5439 290.5102 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 1780.9606 4679.9834 3713.6239 2425.2863 -39.0287 -996.6943 0.0000 26133.3123 4710.6230 42408.0665 287.7511 37697.4435 42441.3736 290.8934 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 1713.6853 4678.6667 3732.8277 2420.7510 -38.9634 -990.7819 0.0000 26108.6463 4863.0973 42487.9290 297.0651 37624.8317 42530.7985 292.3131 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 1758.9864 4729.7249 3693.1804 2420.1420 -38.4852 -989.9816 0.0000 26088.9208 4808.5453 42471.0330 293.7327 37662.4877 42508.5920 294.8045 TMD 6000 Domain: 1 1.07785 1.34434 TMD 6000 Domain: 2 1.07785 1.00393 TMD 6000 Domain: 3 1.07785 1.68423 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 90.4498, 0.0128572/step Wall: 90.9883, 0.0129281/step, 0.703862 hours remaining, 92.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 1769.6144 4763.5454 3751.0169 2393.9730 -38.8961 -985.3578 0.0000 26084.4915 4744.0047 42482.3921 289.7902 37738.3874 42521.7097 295.4960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.000 seconds, 92.688 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 1792.5385 4688.9859 3687.0355 2460.0286 -40.0735 -992.5568 0.0000 26066.2432 4833.3461 42495.5473 295.2477 37662.2012 42535.8730 294.5770 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 1778.5009 4783.9873 3708.4610 2392.9867 -39.2813 -970.4043 0.0000 26076.6168 4804.9094 42535.7765 293.5106 37730.8671 42569.5079 295.9683 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 1792.1403 4831.7766 3669.8486 2380.3008 -37.7495 -986.0387 0.0000 26073.2862 4867.2657 42590.8301 297.3197 37723.5644 42626.1875 298.3222 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 1811.8908 4632.4906 3688.8456 2491.1174 -39.3810 -964.1716 0.0000 26072.4291 4894.8972 42588.1181 299.0076 37693.2209 42623.3288 299.3157 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 1858.0591 4759.2460 3675.0166 2385.3774 -40.0204 -977.1363 0.0000 26055.7891 4817.1514 42533.4829 294.2584 37716.3315 42569.9211 299.0551 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 1873.9070 4706.1498 3678.5632 2467.1634 -40.1393 -1015.4592 0.0000 26055.0920 4814.6566 42539.9335 294.1060 37725.2770 42580.4451 296.3975 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 1764.5732 4687.5510 3730.1364 2442.0940 -39.6598 -1066.2498 0.0000 26057.3368 4908.2524 42484.0343 299.8234 37575.7818 42524.0927 297.2447 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 1811.5079 4696.2850 3737.5116 2405.9846 -40.1053 -997.3120 0.0000 26057.0787 4789.1200 42460.0705 292.5461 37670.9505 42497.3992 294.6009 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 1769.1996 4688.8552 3713.0883 2464.9969 -40.4604 -998.7952 0.0000 26033.6397 4798.4275 42428.9516 293.1147 37630.5241 42460.8250 295.6815 TMD 7000 Domain: 1 1.07229 1.32722 TMD 7000 Domain: 2 1.07229 0.94403 TMD 7000 Domain: 3 1.07229 1.69161 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 103.32, 0.0128705/step Wall: 103.928, 0.0129398/step, 0.700906 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 1793.3387 4775.2550 3695.0815 2361.7876 -39.8907 -993.3176 0.0000 26030.8065 4877.9595 42501.0207 297.9729 37623.0612 42539.0811 295.4941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.000 seconds, 92.832 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 1801.1630 4759.0057 3660.7412 2466.3121 -39.6810 -1012.4525 0.0000 26052.4146 4872.8245 42560.3276 297.6592 37687.5031 42596.8906 296.4095 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 1816.8189 4670.3194 3715.7878 2433.7511 -40.2788 -1021.9346 0.0000 26072.7513 4861.0431 42508.2582 296.9396 37647.2152 42546.8340 297.8447 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 1793.1566 4752.7119 3695.3766 2446.6167 -39.6571 -1000.7921 0.0000 26064.5591 4838.7379 42550.7096 295.5770 37711.9717 42584.4882 298.1120 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 1872.3827 4621.9716 3680.5101 2485.1907 -41.6632 -993.5163 0.0000 26055.9822 4853.8224 42534.6802 296.4985 37680.8578 42576.2232 299.9738 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 1766.6531 4719.7654 3691.8052 2440.9546 -41.5896 -1005.0501 0.0000 26046.2498 4896.1958 42514.9841 299.0869 37618.7883 42552.3327 298.0000 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 1827.4902 4789.9357 3697.2815 2348.8725 -41.0858 -982.1051 0.0000 26009.6462 4815.8304 42465.8655 294.1777 37650.0351 42503.9430 298.2036 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 1825.4813 4659.1285 3692.4824 2467.2674 -40.8776 -1013.0566 0.0000 25996.9560 4822.6162 42409.9975 294.5922 37587.3814 42451.7013 296.1416 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 1764.3131 4680.9580 3700.0769 2457.5483 -40.0005 -979.9276 0.0000 26000.0258 4846.5537 42429.5477 296.0545 37582.9940 42470.8195 294.8266 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 1819.7473 4790.2965 3738.0151 2408.4001 -39.8396 -1022.8977 0.0000 25987.5098 4830.2845 42511.5160 295.0607 37681.2315 42546.4801 297.2379 TMD 8000 Domain: 1 1.06673 1.32777 TMD 8000 Domain: 2 1.06673 0.93972 TMD 8000 Domain: 3 1.06673 1.69569 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 116.214, 0.012894/step Wall: 116.894, 0.0129655/step, 0.698697 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 1839.1003 4722.9821 3684.6174 2418.7169 -38.9919 -981.6387 0.0000 25975.2714 4876.1233 42496.1809 297.8608 37620.0576 42533.5033 298.4154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.000 seconds, 92.832 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 1778.4788 4728.3179 3702.1593 2420.1486 -40.3554 -994.5917 0.0000 25976.3707 4904.2321 42474.7602 299.5778 37570.5282 42515.8277 299.1325 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 1772.8400 4731.5270 3678.6383 2482.8680 -39.9195 -973.6876 0.0000 25952.7554 4903.2917 42508.3132 299.5203 37605.0216 42547.3478 299.7841 LDB: ============= START OF LOAD BALANCING ============== 120.864 LDB: ============== END OF LOAD BALANCING =============== 120.864 LDB: =============== DONE WITH MIGRATION ================ 120.864 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 1823.9115 4735.7009 3700.3972 2402.0414 -40.1936 -985.1052 0.0000 25985.1167 4950.8609 42572.7297 302.4261 37621.8688 42613.5282 300.0238 LDB: ============= START OF LOAD BALANCING ============== 122.182 LDB: ============== END OF LOAD BALANCING =============== 122.182 LDB: =============== DONE WITH MIGRATION ================ 122.182 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 1802.2099 4644.3159 3751.0926 2461.9454 -40.0605 -1007.2663 0.0000 26003.9182 5014.1338 42630.2891 306.2912 37616.1553 42673.3596 302.4146 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 1777.3544 4763.8948 3756.7031 2409.2416 -39.3100 -963.9212 0.0000 26003.2147 4887.2855 42594.4628 298.5426 37707.1773 42632.7105 300.7244 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 1839.2656 4836.7141 3698.6335 2360.1943 -38.8932 -981.4348 0.0000 25982.7253 4863.3770 42560.5818 297.0821 37697.2048 42600.5439 301.8183 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 1781.9179 4785.2153 3704.3250 2466.9682 -38.7849 -1039.5587 0.0000 25999.0428 4868.6113 42527.7369 297.4019 37659.1257 42570.0111 300.0973 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 1798.7028 4714.5888 3691.7770 2402.7269 -38.6863 -1001.7268 0.0000 25998.9832 4993.7285 42560.0941 305.0447 37566.3656 42602.9797 299.9519 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 1771.0223 4742.2545 3697.7520 2411.1380 -40.0377 -976.2234 0.0000 25972.2083 4964.2574 42542.3714 303.2445 37578.1140 42580.6003 301.4291 TMD 9000 Domain: 1 1.06118 1.32299 TMD 9000 Domain: 2 1.06118 0.971483 TMD 9000 Domain: 3 1.06118 1.67966 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 129.144, 0.01293/step Wall: 129.904, 0.0130109/step, 0.697528 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 1829.2007 4828.0915 3693.8078 2376.9252 -40.2263 -1038.4694 0.0000 26014.5899 4890.8539 42554.7734 298.7606 37663.9195 42590.4715 300.3636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.000 seconds, 92.832 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 1781.1116 4819.9093 3707.6230 2381.6785 -39.3791 -1026.6685 0.0000 26002.2883 4880.2482 42506.8112 298.1127 37626.5630 42550.2026 301.0132 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 1807.8172 4783.5661 3690.8453 2383.8664 -39.4317 -975.3480 0.0000 25987.2075 4902.8704 42541.3930 299.4946 37638.5227 42579.0340 300.2993 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 1820.1932 4802.4701 3683.5990 2377.7441 -39.2373 -1032.7272 0.0000 25985.3292 4950.2068 42547.5780 302.3862 37597.3712 42584.2125 300.7738 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 1791.2099 4735.2409 3687.8738 2423.3041 -39.8346 -983.1707 0.0000 25983.4791 4944.6708 42542.7733 302.0480 37598.1025 42578.8782 302.3499 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 1797.2769 4754.5038 3712.5013 2388.2658 -39.0908 -1036.6581 0.0000 25971.7940 4915.9936 42464.5865 300.2963 37548.5929 42499.2651 301.1706 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 1812.9940 4727.1111 3672.8804 2410.9054 -39.9508 -1039.2864 0.0000 25970.5123 4853.3508 42368.5170 296.4697 37515.1661 42407.6257 297.6559 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 1802.1123 4672.3746 3665.7332 2454.7626 -39.2930 -1065.6571 0.0000 25970.0430 4876.6030 42336.6786 297.8901 37460.0756 42377.4438 297.2551 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 1786.8911 4775.9481 3693.4346 2357.8805 -38.7736 -1050.2653 0.0000 25993.9871 4845.6406 42364.7432 295.9987 37519.1026 42407.3985 296.5512 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 1806.1273 4725.6828 3674.0908 2431.3847 -38.9114 -1045.5314 0.0000 25984.3829 4859.7940 42397.0197 296.8633 37537.2257 42437.2646 297.2390 TMD 10000 Domain: 1 1.05562 1.35257 TMD 10000 Domain: 2 1.05562 1.01878 TMD 10000 Domain: 3 1.05562 1.70124 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 142.066, 0.0129221/step Wall: 142.913, 0.0130083/step, 0.693777 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 1781.0334 4834.2075 3678.8731 2387.4530 -39.3038 -974.1611 0.0000 25941.8443 4762.9700 42372.9165 290.9487 37609.9464 42415.6065 296.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.000 seconds, 92.832 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 1740.1023 4726.2244 3679.6602 2433.1054 -38.6489 -1037.3187 0.0000 25979.1820 4867.3527 42349.6595 297.3250 37482.3068 42389.8454 296.1883 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 1768.9333 4789.8614 3696.7552 2390.9477 -39.3489 -1014.3462 0.0000 25975.4776 4851.1962 42419.4763 296.3381 37568.2802 42454.8040 296.1256 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 1784.5337 4749.8088 3683.1158 2431.2582 -38.6839 -1021.5088 0.0000 25965.8771 4955.2414 42509.6422 302.6937 37554.4008 42554.4356 300.5116 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 1827.7476 4726.5762 3661.1550 2443.5803 -39.0751 -1012.7393 0.0000 25978.8114 4997.4186 42583.4747 305.2701 37586.0561 42622.7578 301.0686 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 1794.4328 4675.6361 3705.3902 2458.5871 -39.5166 -1001.1333 0.0000 25958.1271 4980.7809 42532.3042 304.2538 37551.5233 42572.6519 301.6831 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 1839.2612 4820.9858 3704.8007 2384.6081 -39.4159 -989.7258 0.0000 25961.0145 4839.8942 42521.4228 295.6477 37681.5286 42554.8100 300.9427 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 1760.4443 4750.0581 3703.5113 2392.5170 -38.4998 -1001.7768 0.0000 25970.0993 4862.3320 42398.6854 297.0183 37536.3534 42438.5358 300.0767 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 1813.2868 4685.6159 3699.6603 2429.0492 -38.3574 -986.5043 0.0000 25976.8667 4808.8861 42388.5032 293.7535 37579.6171 42426.2929 296.3545 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 1793.8933 4724.6331 3682.7841 2347.4920 -38.7710 -1012.4732 0.0000 25979.5368 4833.0326 42310.1277 295.2285 37477.0951 42346.6333 294.7809 TMD 11000 Domain: 1 1.05007 1.3117 TMD 11000 Domain: 2 1.05007 1.023 TMD 11000 Domain: 3 1.05007 1.64677 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 154.984, 0.0129179/step Wall: 155.916, 0.0130037/step, 0.689917 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 1839.5411 4668.1788 3659.7486 2398.0006 -39.0975 -1009.8397 0.0000 25982.1156 4845.2697 42343.9171 295.9760 37498.6474 42387.9305 294.5235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 1816.5898 4669.2634 3662.2362 2394.6804 -39.0914 -996.5515 0.0000 25994.9970 4844.9414 42347.0654 295.9560 37502.1240 42386.2717 294.7275 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 1819.6169 4709.1530 3652.5509 2441.8564 -39.3590 -1006.7619 0.0000 26010.3997 4794.1954 42381.6514 292.8561 37587.4561 42421.2235 294.3302 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 1782.0992 4759.4687 3651.2895 2357.3901 -38.9380 -972.0902 0.0000 25973.5810 4895.5655 42408.3656 299.0484 37512.8002 42453.3922 296.1417 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 1792.4295 4731.4664 3665.4053 2441.8156 -39.4845 -1026.4889 0.0000 25989.7595 4835.5251 42390.4280 295.3808 37554.9029 42430.4870 298.0698 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 1784.3573 4750.1978 3636.8934 2391.6077 -38.7752 -1020.0581 0.0000 25983.2517 4870.1968 42357.6713 297.4987 37487.4746 42397.6340 297.2989 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 1811.6252 4721.1143 3637.8146 2439.7214 -39.7485 -1023.6957 0.0000 26005.0085 4777.5429 42329.3826 291.8389 37551.8398 42371.5813 294.6649 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 1805.8537 4680.2058 3686.0924 2436.1005 -40.3408 -1024.9826 0.0000 25977.0841 4797.2638 42317.2769 293.0436 37520.0130 42360.3749 294.4216 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 1817.4161 4711.2116 3662.1875 2430.1892 -40.3409 -1011.0009 0.0000 25966.9048 4864.6034 42401.1708 297.1571 37536.5674 42435.6688 296.9759 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 1816.2174 4714.6926 3644.3917 2392.3939 -38.4689 -1034.4130 0.0000 25979.0248 4887.7996 42361.6382 298.5740 37473.8386 42403.8751 296.7739 TMD 12000 Domain: 1 1.04451 1.32546 TMD 12000 Domain: 2 1.04451 1.02324 TMD 12000 Domain: 3 1.04451 1.6925 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 167.911, 0.0129269/step Wall: 168.928, 0.0130118/step, 0.686734 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 1833.5059 4767.3164 3669.8915 2379.6942 -39.7412 -1005.2945 0.0000 25979.8659 4822.5696 42407.8078 294.5894 37585.2382 42446.2394 297.2572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 1784.3653 4751.3262 3678.0540 2405.5880 -40.4121 -1029.7254 0.0000 25982.9604 4819.8418 42351.9983 294.4228 37532.1565 42392.8504 297.4096 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 1774.5785 4725.3850 3717.6587 2377.0876 -40.1217 -1022.6828 0.0000 25979.0317 4852.9123 42363.8493 296.4429 37510.9370 42405.6226 296.3522 LDB: ============= START OF LOAD BALANCING ============== 172.919 LDB: ============== END OF LOAD BALANCING =============== 172.919 LDB: =============== DONE WITH MIGRATION ================ 172.919 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 1803.2882 4795.4380 3698.9686 2390.8769 -41.1010 -1060.0821 0.0000 25992.3255 4821.9582 42401.6722 294.5520 37579.7141 42443.3510 296.7036 LDB: ============= START OF LOAD BALANCING ============== 174.243 LDB: ============== END OF LOAD BALANCING =============== 174.243 LDB: =============== DONE WITH MIGRATION ================ 174.243 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 1790.5579 4795.2021 3644.4238 2366.1485 -40.7633 -1019.1067 0.0000 25989.7562 4912.9952 42439.2137 300.1131 37526.2185 42476.7377 297.9656 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 1834.4180 4778.4623 3654.2646 2367.4873 -40.4166 -1005.1052 0.0000 25979.8671 4896.0968 42465.0743 299.0808 37568.9775 42508.1335 300.6459 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 1802.5902 4831.4028 3651.7952 2332.6975 -40.6458 -1022.3235 0.0000 25998.1540 4875.4832 42429.1537 297.8217 37553.6705 42472.5660 298.9200 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 1809.0025 4801.5319 3686.3389 2363.6963 -40.9645 -1079.2489 0.0000 25976.9842 4835.4401 42352.7804 295.3756 37517.3403 42392.3372 296.8571 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 1817.4005 4741.8742 3680.7697 2442.1657 -41.8051 -1023.5989 0.0000 25957.6251 4772.5062 42346.9374 291.5312 37574.4312 42384.7581 297.7127 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 1797.8252 4804.4866 3701.1957 2369.2194 -40.5479 -1030.0574 0.0000 25942.7222 4830.7132 42375.5569 295.0868 37544.8438 42414.1331 298.5556 TMD 13000 Domain: 1 1.03895 1.32206 TMD 13000 Domain: 2 1.03895 1.01911 TMD 13000 Domain: 3 1.03895 1.71276 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 180.869, 0.0129581/step Wall: 181.976, 0.0130474/step, 0.684986 hours remaining, 92.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 1862.3815 4814.2450 3678.7011 2404.5517 -39.7120 -1046.4830 0.0000 25951.6537 4797.6488 42422.9867 293.0671 37625.3379 42459.2748 299.0101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 1816.4435 4726.4430 3668.9201 2417.8645 -40.9487 -1038.0059 0.0000 25949.0184 4946.6790 42446.4139 302.1707 37499.7348 42491.1503 298.6539 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 1823.1669 4753.4174 3653.2887 2414.5961 -39.9970 -1020.7301 0.0000 25935.6790 4970.7474 42490.1684 303.6409 37519.4210 42533.3311 301.3431 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 1834.7836 4774.4614 3659.0393 2419.0230 -39.3035 -1030.7999 0.0000 25941.3044 4936.2346 42494.7430 301.5327 37558.5084 42533.9816 302.0666 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 1862.0250 4711.4006 3690.1206 2440.3441 -38.9132 -1041.3166 0.0000 25940.1836 4917.0586 42480.9027 300.3613 37563.8441 42515.9255 302.1083 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 1759.1775 4708.9718 3664.1326 2454.4274 -39.2639 -1021.6246 0.0000 25921.4370 4952.8235 42400.0814 302.5460 37447.2579 42439.2406 300.9998 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 1857.0220 4771.8594 3725.8933 2362.0633 -40.7459 -1058.9089 0.0000 25938.8593 4907.6857 42463.7281 299.7888 37556.0424 42503.0680 300.2863 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 1823.6360 4707.3284 3667.5406 2427.9001 -40.2098 -1034.1338 0.0000 25928.9286 4896.6512 42377.6414 299.1147 37480.9902 42419.8701 300.7716 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 1792.1220 4819.5549 3696.3745 2371.4178 -40.2354 -1049.1980 0.0000 25928.3928 4877.1097 42395.5383 297.9210 37518.4286 42441.4330 299.2486 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 1818.5297 4713.6859 3664.6355 2391.8159 -39.5280 -1046.9295 0.0000 25935.4523 4897.7563 42335.4181 299.1822 37437.6618 42375.0755 299.4376 TMD 14000 Domain: 1 1.0334 1.30066 TMD 14000 Domain: 2 1.0334 0.990621 TMD 14000 Domain: 3 1.0334 1.68491 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 193.812, 0.0129426/step Wall: 195.006, 0.0130302/step, 0.680466 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 1797.5424 4744.5024 3683.1330 2384.2719 -40.3869 -1084.3597 0.0000 25943.3037 4879.9467 42307.9535 298.0943 37428.0067 42346.6285 297.6306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 1817.7459 4781.6703 3686.6567 2380.1482 -41.3034 -1056.3404 0.0000 25925.8332 4857.6810 42352.0914 296.7342 37494.4104 42390.5781 296.8715 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 1801.6647 4772.4386 3671.1887 2359.5739 -40.5040 -1001.7302 0.0000 25919.6236 4837.3650 42319.6205 295.4932 37482.2555 42356.9713 298.3612 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 1811.1628 4795.3658 3703.5657 2378.7524 -40.1861 -1024.2436 0.0000 25902.0627 4838.0280 42364.5078 295.5337 37526.4798 42406.0828 296.3679 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 1820.6785 4784.0836 3646.8519 2384.5605 -39.8907 -1074.0332 0.0000 25898.3595 4897.9749 42318.5849 299.1956 37420.6100 42359.6201 298.6264 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 1772.9087 4786.0927 3688.6927 2365.8366 -39.9614 -1064.1220 0.0000 25912.6234 4856.3445 42278.4151 296.6526 37422.0706 42324.5709 296.3506 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 1811.6145 4789.7611 3647.8794 2409.7678 -41.7945 -1022.6105 0.0000 25910.9419 4888.6360 42394.1957 298.6251 37505.5597 42435.0502 298.2535 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 1848.0041 4649.8319 3654.4426 2453.7046 -41.5963 -1073.4392 0.0000 25929.0429 4956.5017 42376.4924 302.7707 37419.9907 42416.0729 299.1649 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 1812.0354 4820.7855 3658.8542 2375.6857 -42.3229 -1049.1090 0.0000 25960.9662 4918.8714 42455.7664 300.4720 37536.8951 42496.7831 300.6976 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 1797.9579 4725.2007 3650.9931 2424.9041 -41.1289 -1037.0864 0.0000 25932.9232 4877.5609 42331.3245 297.9486 37453.7636 42369.6639 298.7295 TMD 15000 Domain: 1 1.02784 1.30157 TMD 15000 Domain: 2 1.02784 0.969628 TMD 15000 Domain: 3 1.02784 1.64629 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 206.786, 0.0129741/step Wall: 208.065, 0.0130589/step, 0.678338 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 1750.9324 4727.2548 3692.4182 2399.2673 -39.7576 -1040.0333 0.0000 25938.4019 4886.5268 42315.0107 298.4963 37428.4839 42357.0780 296.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 1767.9343 4737.0082 3728.4768 2416.9762 -39.4982 -1068.6573 0.0000 25944.3405 4858.4402 42345.0209 296.7806 37486.5807 42385.2559 298.4864 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 1840.3377 4682.7841 3697.6875 2446.4903 -40.2239 -1051.6244 0.0000 25928.1329 4833.4846 42337.0687 295.2561 37503.5841 42376.6858 298.6061 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 1786.0412 4800.5567 3710.6767 2393.8044 -40.7297 -1045.5636 0.0000 25915.0284 4836.0288 42355.8429 295.4116 37519.8141 42394.8870 296.1397 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 1841.1586 4765.9248 3696.3861 2410.4682 -40.4105 -1019.3142 0.0000 25901.3311 4884.8864 42440.4305 298.3960 37555.5441 42475.4860 300.6394 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 1851.1840 4758.2018 3703.6793 2399.3340 -39.8623 -1057.8205 0.0000 25935.5132 4855.7252 42405.9547 296.6147 37550.2295 42441.5715 300.8954 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 1785.9319 4809.7061 3722.8282 2356.6517 -40.1468 -1056.7948 0.0000 25915.4042 4872.2318 42365.8121 297.6230 37493.5803 42408.7331 298.5111 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 1805.7516 4759.4721 3686.9601 2400.7342 -39.8209 -1043.8539 0.0000 25930.9980 4864.0889 42364.3300 297.1256 37500.2411 42397.8973 298.3327 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 1870.7566 4708.6698 3700.6682 2444.4988 -39.7402 -1011.8370 0.0000 25929.1307 4850.6805 42452.8274 296.3066 37602.1469 42494.7938 298.9241 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 1775.6329 4713.2950 3704.4895 2419.9024 -39.4965 -1047.2659 0.0000 25948.6038 4906.8660 42382.0272 299.7387 37475.1613 42421.2887 299.6918 TMD 16000 Domain: 1 1.02229 1.28034 TMD 16000 Domain: 2 1.02229 1.00038 TMD 16000 Domain: 3 1.02229 1.65917 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 219.748, 0.0129621/step Wall: 221.114, 0.0130497/step, 0.674237 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 1781.7456 4672.8130 3681.7312 2415.3124 -40.4286 -1015.2894 0.0000 25960.2017 4921.2514 42377.3373 300.6174 37456.0859 42419.5358 298.7627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 1781.5100 4745.7414 3689.4862 2400.4930 -40.1740 -1041.4181 0.0000 25942.6495 4913.6871 42391.9751 300.1554 37478.2880 42437.3899 299.0158 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 1778.5541 4725.2136 3696.9848 2429.8559 -40.6908 -1039.5371 0.0000 25907.8898 4894.7176 42352.9880 298.9966 37458.2705 42401.3267 297.8757 LDB: ============= START OF LOAD BALANCING ============== 225.11 LDB: ============== END OF LOAD BALANCING =============== 225.11 LDB: =============== DONE WITH MIGRATION ================ 225.11 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 1738.5299 4728.6106 3710.2845 2409.6922 -40.8435 -1050.5683 0.0000 25933.7997 4922.6202 42352.1254 300.7010 37429.5052 42391.9094 298.0990 LDB: ============= START OF LOAD BALANCING ============== 226.437 LDB: ============== END OF LOAD BALANCING =============== 226.437 LDB: =============== DONE WITH MIGRATION ================ 226.437 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 1758.1903 4783.1145 3712.5201 2418.0127 -41.0923 -1030.0292 0.0000 25932.4718 4898.1431 42431.3312 299.2058 37533.1880 42463.5438 298.7279 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 1855.0009 4712.3017 3733.1970 2393.5135 -40.1190 -1045.1284 0.0000 25942.0216 4834.5378 42385.3251 295.3205 37550.7873 42423.9731 300.0746 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 1786.6900 4735.0986 3685.9683 2413.2359 -41.1399 -1087.5169 0.0000 25954.7963 4944.3652 42391.4975 302.0293 37447.1323 42430.2808 298.0076 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 1817.8102 4793.8256 3660.0381 2354.1613 -41.0303 -1027.0245 0.0000 25939.3095 4846.6054 42343.6953 296.0576 37497.0899 42378.8390 298.2348 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 1828.5315 4758.0214 3677.4795 2354.6083 -40.9547 -1000.5045 0.0000 25938.7353 4867.5533 42383.4701 297.3372 37515.9168 42426.5259 299.3915 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 1827.8337 4747.1493 3662.2651 2408.8632 -41.2785 -1027.9070 0.0000 25935.9846 4947.9914 42460.9018 302.2509 37512.9104 42496.6736 299.4003 TMD 17000 Domain: 1 1.01673 1.26904 TMD 17000 Domain: 2 1.01673 0.997556 TMD 17000 Domain: 3 1.01673 1.61413 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 232.727, 0.012979/step Wall: 234.182, 0.0130671/step, 0.671501 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 1812.8322 4723.0908 3681.0867 2465.9708 -41.2341 -1048.5162 0.0000 25954.1901 4989.6051 42537.0253 304.7928 37547.4202 42580.0099 302.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 1820.3884 4752.3486 3669.4356 2398.3048 -40.2798 -1048.1988 0.0000 25973.6572 4925.0724 42450.7284 300.8508 37525.6560 42492.8722 302.4623 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 1827.9221 4706.8703 3681.1625 2413.3258 -40.1717 -1039.0447 0.0000 25965.6563 4907.1468 42422.8673 299.7558 37515.7205 42461.0969 301.0487 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 1794.6719 4738.0375 3679.7501 2380.3086 -39.1847 -1040.4863 0.0000 25974.7479 4913.7794 42401.6243 300.1610 37487.8449 42438.3864 299.5169 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 1835.1443 4853.0505 3650.3723 2360.7974 -40.1250 -1082.6339 0.0000 25960.0887 4877.9817 42414.6759 297.9743 37536.6942 42453.0519 300.7082 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 1793.5556 4731.7639 3673.4265 2410.7568 -39.5649 -1009.8882 0.0000 25949.2288 4948.3850 42457.6634 302.2749 37509.2784 42503.9946 301.2124 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 1787.2643 4742.9874 3653.3081 2441.6156 -39.0626 -1089.1038 0.0000 25937.5330 4977.3543 42411.8964 304.0445 37434.5421 42458.0123 298.8393 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 1804.2710 4707.1271 3670.6992 2477.2409 -39.4041 -1007.1354 0.0000 25937.5301 4924.0178 42474.3466 300.7864 37550.3288 42514.0848 300.5036 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 1786.0935 4791.2398 3691.6243 2411.4441 -39.9420 -1044.4963 0.0000 25946.6760 4884.0600 42426.6995 298.3456 37542.6394 42468.3271 301.2801 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 1792.7401 4749.5206 3657.3686 2426.2668 -40.8767 -1034.7591 0.0000 25962.5468 4910.3257 42423.1327 299.9500 37512.8070 42470.1774 300.4645 TMD 18000 Domain: 1 1.01118 1.23701 TMD 18000 Domain: 2 1.01118 0.975043 TMD 18000 Domain: 3 1.01118 1.67619 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 245.701, 0.012974/step Wall: 247.243, 0.013061/step, 0.667562 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 1742.3869 4776.6077 3652.9689 2410.8475 -40.2650 -1036.9681 0.0000 25950.8794 4941.6445 42398.1017 301.8631 37456.4573 42441.0893 299.3032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 1805.3443 4751.4126 3668.5166 2382.6016 -38.8202 -1046.4833 0.0000 25931.6792 4866.1355 42320.3863 297.2506 37454.2508 42362.7337 300.2858 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 1809.8083 4787.4225 3672.4518 2338.0663 -38.2098 -1092.6111 0.0000 25949.2949 4901.5726 42327.7956 299.4153 37426.2229 42369.5663 298.4779 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 1749.7821 4775.5454 3714.2137 2398.0769 -39.6715 -1023.7966 0.0000 25926.6983 4776.8780 42277.7262 291.7983 37500.8482 42321.0493 296.2262 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 1821.7322 4756.3880 3674.8079 2441.1655 -38.9376 -1107.1742 0.0000 25953.1433 4839.2556 42340.3807 295.6087 37501.1251 42381.1772 296.0719 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 1788.2533 4734.4477 3690.6151 2408.7315 -39.1128 -1030.5683 0.0000 25926.7410 4872.4184 42351.5258 297.6344 37479.1074 42391.2836 297.7631 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 1786.8417 4689.4500 3695.3616 2459.5403 -38.1157 -1067.7963 0.0000 25932.9554 4868.0501 42326.2872 297.3676 37458.2371 42364.9629 298.7787 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 1791.4690 4774.2011 3675.3123 2332.3260 -39.0773 -1008.5163 0.0000 25924.5001 4933.3906 42383.6056 301.3590 37450.2150 42422.7809 299.3414 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 1796.9472 4718.0185 3687.7610 2434.7100 -40.3472 -1040.0298 0.0000 25934.3424 4854.7860 42346.1880 296.5573 37491.4021 42382.4159 298.9628 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 1787.6393 4765.5131 3673.4593 2398.1905 -40.1118 -1076.3688 0.0000 25914.3528 4904.9776 42327.6521 299.6233 37422.6745 42362.9048 299.2830 TMD 19000 Domain: 1 1.00562 1.28192 TMD 19000 Domain: 2 1.00562 1.02312 TMD 19000 Domain: 3 1.00562 1.69817 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 258.65, 0.0129485/step Wall: 260.282, 0.0130396/step, 0.662848 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 1812.6283 4744.9320 3647.8489 2379.2730 -40.8036 -1072.1966 0.0000 25926.2701 4856.3415 42254.2937 296.6524 37397.9522 42292.0246 297.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 1796.7278 4756.7991 3689.6146 2375.4560 -41.3568 -1067.5062 0.0000 25924.7177 4915.4728 42349.9250 300.2644 37434.4522 42386.0967 297.1669 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 1785.9899 4716.2280 3691.7237 2413.9469 -41.6290 -1001.6809 0.0000 25916.5553 4837.0560 42318.1898 295.4743 37481.1338 42358.0828 297.1314 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 1806.5765 4800.1342 3699.0370 2342.4366 -40.3313 -1098.7010 0.0000 25949.0394 4957.7636 42415.9550 302.8478 37458.1914 42455.5709 298.5894 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 1808.4533 4775.4336 3696.6112 2345.5341 -41.2767 -1069.0649 0.0000 25955.3132 4970.1045 42441.1084 303.6016 37471.0039 42483.4550 300.8218 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 1765.6647 4736.8763 3660.3133 2376.4364 -40.2675 -1022.3599 0.0000 25943.8787 4945.1432 42365.6852 302.0769 37420.5420 42410.7607 298.7812 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 1787.1048 4793.5908 3701.5205 2372.7343 -40.5412 -1078.7627 0.0000 25964.7345 4874.7802 42375.1612 297.7787 37500.3810 42417.7162 299.1700 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 1812.9113 4713.8177 3723.7403 2439.7259 -40.9589 -1044.8217 0.0000 25950.8565 4887.8842 42443.1552 298.5792 37555.2710 42483.9815 299.8505 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 1777.8823 4756.5628 3687.1822 2388.2583 -41.9898 -1042.0589 0.0000 25962.9801 4894.9263 42383.7433 299.0093 37488.8170 42423.6478 299.7608 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 1799.4472 4710.9721 3675.8952 2351.4814 -41.0887 -1015.2537 0.0000 25954.2953 4878.5112 42314.2599 298.0066 37435.7487 42356.6069 297.2651 TMD 20000 Domain: 1 1.00006 1.24343 TMD 20000 Domain: 2 1.00006 1.00227 TMD 20000 Domain: 3 1.00006 1.64632 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 271.61, 0.0129602/step Wall: 273.329, 0.0130468/step, 0.659586 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 1726.4846 4704.3204 3657.5455 2419.9539 -40.8268 -1039.1806 0.0000 25944.5866 4920.1252 42293.0087 300.5486 37372.8835 42332.6288 297.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 1819.3283 4745.4034 3658.4808 2384.1299 -41.1843 -1039.5096 0.0000 25932.0611 4926.6213 42385.3309 300.9455 37458.7096 42421.4717 299.8248 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 1847.5211 4765.2562 3670.3082 2336.7504 -41.8823 -1008.4542 0.0000 25920.5059 4859.4156 42349.4210 296.8402 37490.0053 42387.3974 299.6073 LDB: ============= START OF LOAD BALANCING ============== 277.32 LDB: ============== END OF LOAD BALANCING =============== 277.32 LDB: =============== DONE WITH MIGRATION ================ 277.32 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 1774.5673 4844.7695 3643.7408 2358.7985 -41.0713 -1046.2727 0.0000 25942.2659 4913.0050 42389.8030 300.1137 37476.7981 42433.6958 299.5459 LDB: ============= START OF LOAD BALANCING ============== 278.643 LDB: ============== END OF LOAD BALANCING =============== 278.643 LDB: =============== DONE WITH MIGRATION ================ 278.643 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 1771.8021 4721.6398 3638.6216 2397.1888 -40.0704 -991.0461 0.0000 25931.6135 4973.4840 42403.2333 303.8081 37429.7493 42439.7996 300.7478 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 ENERGY: 20500 1758.5106 4907.1944 3640.3940 2325.6612 -39.7515 -1031.0166 0.0000 25966.4203 4927.1068 42454.5192 300.9751 37527.4124 42490.7347 302.3594 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 1793.3756 4834.2570 3631.2282 2379.4004 -40.9236 -1050.2045 0.0000 25953.7679 4882.5925 42383.4935 298.2559 37500.9010 42422.3245 300.5364 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 1783.8907 4767.5904 3672.2128 2410.1061 -40.1248 -1046.0020 0.0000 25927.2889 4937.9102 42412.8723 301.6350 37474.9621 42457.6878 298.7439 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 1835.6650 4686.1342 3671.1612 2424.1947 -40.4935 -1057.0994 0.0000 25943.9540 4890.2095 42353.7257 298.7212 37463.5162 42396.7905 300.2870 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 1770.5991 4852.9863 3632.1629 2367.5983 -41.2842 -986.1755 0.0000 25925.5556 4861.1531 42382.5956 296.9463 37521.4425 42421.0569 298.8722 TMD 21000 Domain: 1 0.994507 1.27838 TMD 21000 Domain: 2 0.994507 0.985628 TMD 21000 Domain: 3 0.994507 1.65651 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 284.581, 0.012971/step Wall: 286.387, 0.0130582/step, 0.656536 hours remaining, 93.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 1791.0087 4832.6216 3591.7841 2337.2146 -41.9672 -994.1761 0.0000 25940.9864 4916.0125 42373.4847 300.2974 37457.4722 42417.6125 298.7919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 1838.9282 4733.3723 3615.4669 2412.7250 -41.5352 -1032.6898 0.0000 25931.2448 4828.3317 42285.8439 294.9414 37457.5123 42325.4710 297.3161 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 1773.7870 4722.9004 3627.1322 2413.9871 -42.2833 -1021.5978 0.0000 25914.1007 4950.4332 42338.4596 302.4000 37388.0264 42380.0678 297.2073 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 1868.6081 4734.2411 3636.1685 2368.8365 -41.5857 -1062.6066 0.0000 25933.2356 4922.4991 42359.3966 300.6936 37436.8975 42399.3996 299.8286 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 1813.2172 4736.3950 3682.4488 2374.7144 -40.5559 -1041.5184 0.0000 25911.1189 4908.4458 42344.2657 299.8352 37435.8199 42385.8436 298.2860 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 ENERGY: 21500 1839.6852 4782.0683 3640.6583 2383.0474 -40.8196 -1028.6899 0.0000 25887.4456 4820.4841 42283.8795 294.4620 37463.3954 42322.0612 298.2825 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 1792.4590 4866.1849 3627.5235 2366.7493 -40.3385 -1049.8431 0.0000 25909.7759 4895.9545 42368.4655 299.0721 37472.5110 42405.7509 300.0039 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 1812.4439 4788.5750 3620.1387 2399.9783 -39.6165 -1043.4114 0.0000 25912.6529 4898.4149 42349.1758 299.2224 37450.7609 42387.8401 299.7401 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 1825.7354 4832.4977 3637.7537 2377.6831 -40.2371 -1064.9580 0.0000 25937.1678 4805.1604 42310.8030 293.5259 37505.6426 42355.1776 297.4096 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 1825.2063 4684.1696 3684.6805 2439.5775 -40.9682 -1019.9809 0.0000 25926.6571 4865.7439 42365.0859 297.2267 37499.3419 42398.5877 297.5822 TMD 22000 Domain: 1 0.988951 1.29297 TMD 22000 Domain: 2 0.988951 0.97857 TMD 22000 Domain: 3 0.988951 1.65029 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 297.54, 0.0129591/step Wall: 299.432, 0.0130449/step, 0.652245 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 1834.7589 4655.7685 3631.1740 2429.9129 -40.3186 -990.3106 0.0000 25945.8302 4863.2587 42330.0740 297.0749 37466.8153 42370.0669 298.9364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 1804.5726 4761.6494 3597.3028 2393.4678 -40.0543 -1000.9711 0.0000 25913.7873 4852.0810 42281.8354 296.3921 37429.7544 42323.5306 297.5975 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 1748.2239 4763.4267 3612.3145 2397.5597 -39.5807 -1070.4824 0.0000 25922.8266 4920.0477 42254.3360 300.5439 37334.2884 42295.0509 297.4808 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 1804.6518 4760.1259 3605.5047 2418.5522 -39.9133 -1055.9095 0.0000 25929.9529 4862.2766 42285.2412 297.0149 37422.9647 42327.2854 297.6405 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 1772.0609 4739.6049 3616.5383 2438.1252 -40.8724 -1022.5854 0.0000 25912.1827 4898.3891 42313.4433 299.2209 37415.0542 42351.9503 298.7910 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 ENERGY: 22500 1800.2325 4878.3139 3614.0565 2388.8006 -40.3650 -1063.7041 0.0000 25919.9640 4803.7331 42301.0314 293.4388 37497.2983 42340.7692 298.8770 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 1802.3090 4798.1809 3592.2764 2382.0239 -39.3514 -1041.9496 0.0000 25899.9739 4820.1167 42213.5797 294.4396 37393.4630 42258.3978 297.5844 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 1767.6472 4808.1832 3587.8049 2364.4675 -39.4593 -1036.3853 0.0000 25881.3798 4898.0705 42231.7085 299.2014 37333.6380 42276.6583 296.5211 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 1822.2832 4725.5961 3602.4992 2454.1436 -38.9269 -1036.3993 0.0000 25866.8273 4892.0413 42288.0645 298.8331 37396.0232 42326.7182 297.8406 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 1761.1633 4801.0074 3619.9147 2394.4430 -38.3027 -1029.1378 0.0000 25883.7509 4898.1253 42290.9640 299.2048 37392.8387 42335.2476 297.8781 TMD 23000 Domain: 1 0.983396 1.31263 TMD 23000 Domain: 2 0.983396 1.01597 TMD 23000 Domain: 3 0.983396 1.66585 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 310.525, 0.0129852/step Wall: 312.504, 0.0130724/step, 0.64999 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 1802.9645 4818.4164 3609.4400 2387.7378 -39.8323 -1028.2054 0.0000 25893.4488 4911.1408 42355.1105 299.9998 37443.9697 42391.3072 300.7024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 1815.3437 4721.6951 3609.3382 2414.8809 -40.5288 -1055.1443 0.0000 25913.3726 4871.6239 42250.5814 297.5859 37378.9575 42290.2643 298.9381 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 1798.3574 4706.6360 3619.3700 2408.0250 -40.7300 -1022.5898 0.0000 25899.4204 4924.6824 42293.1714 300.8270 37368.4890 42339.6139 296.6681 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 1867.0339 4683.8985 3589.4965 2413.6551 -41.1406 -1001.3323 0.0000 25893.2450 4853.3520 42258.2080 296.4698 37404.8560 42294.7697 297.8280 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 1816.3791 4863.2459 3619.5837 2298.1437 -41.2372 -1033.8361 0.0000 25870.2609 4939.6680 42332.2080 301.7424 37392.5400 42374.7233 298.1916 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 ENERGY: 23500 1865.6277 4769.1313 3625.5689 2408.8453 -41.0589 -1053.2478 0.0000 25890.1098 4922.0690 42387.0452 300.6674 37464.9763 42433.3937 300.2260 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 1829.7104 4723.1932 3596.7926 2444.1116 -40.1854 -1048.4220 0.0000 25924.3204 5010.8427 42440.3637 306.0902 37429.5210 42481.2386 301.2891 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 1821.4550 4787.6574 3614.0626 2439.0904 -38.7398 -1011.0863 0.0000 25885.0666 4902.7099 42400.2158 299.4848 37497.5059 42440.4656 302.9699 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 1880.0784 4678.1547 3633.0079 2448.2218 -40.0780 -1072.1589 0.0000 25915.8363 4956.0911 42399.1533 302.7456 37443.0622 42438.6662 300.7583 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 1780.8037 4715.1122 3643.4034 2407.9132 -39.9362 -1078.6905 0.0000 25908.5397 5048.1784 42385.3240 308.3708 37337.1456 42434.9719 300.9481 TMD 24000 Domain: 1 0.97784 1.23295 TMD 24000 Domain: 2 0.97784 0.955661 TMD 24000 Domain: 3 0.97784 1.63214 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 323.505, 0.0129798/step Wall: 325.572, 0.0130676/step, 0.646123 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 1862.5956 4837.4345 3614.7230 2368.2800 -38.4426 -1012.6290 0.0000 25890.3332 4947.6756 42469.9704 302.2316 37522.2947 42512.2004 302.3024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 1772.0462 4777.0173 3649.1341 2422.9317 -38.2999 -1043.7470 0.0000 25905.8339 5039.2315 42484.1477 307.8243 37444.9162 42526.0619 304.4087 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 1851.1134 4722.1621 3655.7665 2441.3377 -38.8148 -1052.2187 0.0000 25886.5355 4980.3823 42446.2641 304.2295 37465.8818 42488.8719 303.4455 LDB: ============= START OF LOAD BALANCING ============== 329.577 LDB: ============== END OF LOAD BALANCING =============== 329.577 LDB: =============== DONE WITH MIGRATION ================ 329.577 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 1843.1665 4806.6508 3646.7642 2410.1973 -38.6574 -1052.9312 0.0000 25875.9480 4972.7996 42463.9379 303.7663 37491.1382 42504.4518 303.9400 LDB: ============= START OF LOAD BALANCING ============== 330.907 LDB: ============== END OF LOAD BALANCING =============== 330.907 LDB: =============== DONE WITH MIGRATION ================ 330.907 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 1805.9456 4830.3535 3640.9854 2377.5163 -39.0337 -1036.2553 0.0000 25866.6176 4972.9961 42419.1256 303.7783 37446.1295 42463.3549 303.7344 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 ENERGY: 24500 1887.4207 4698.2475 3644.1952 2432.8548 -38.5987 -1055.7954 0.0000 25866.9962 5012.5258 42447.8461 306.1930 37435.3203 42487.8322 302.6370 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 1837.9084 4827.7690 3627.4274 2397.8850 -36.8874 -1038.0872 0.0000 25877.4204 4864.0608 42357.4963 297.1239 37493.4355 42393.1726 304.3301 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 1832.1636 4701.5977 3651.6606 2466.3956 -37.4039 -1045.3848 0.0000 25879.0458 4888.1100 42336.1845 298.5930 37448.0745 42373.4407 301.1446 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 1833.9466 4796.0542 3644.9919 2400.9923 -37.5962 -1043.7725 0.0000 25858.1587 4916.4767 42369.2515 300.3258 37452.7749 42407.0069 301.3067 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 1810.2699 4767.0780 3660.1353 2419.1931 -37.4286 -1027.4112 0.0000 25859.3286 4901.3802 42352.5453 299.4036 37451.1651 42394.7205 302.7385 TMD 25000 Domain: 1 0.972284 1.26105 TMD 25000 Domain: 2 0.972284 0.978763 TMD 25000 Domain: 3 0.972284 1.68693 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 336.517, 0.0130121/step Wall: 338.67, 0.013098/step, 0.643983 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 1807.8963 4735.1782 3633.4200 2430.6781 -37.5169 -1001.2171 0.0000 25847.8094 4946.9770 42363.2250 302.1889 37416.2481 42405.9112 302.0144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 1837.7508 4790.0417 3646.1297 2404.4445 -38.5224 -1090.8379 0.0000 25879.5427 4969.2233 42397.7724 303.5478 37428.5490 42434.6323 302.9811 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 1837.5567 4719.9794 3626.6338 2418.8592 -38.1076 -1021.7541 0.0000 25877.3259 4890.4529 42310.9460 298.7361 37420.4932 42351.2141 299.4418 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 1822.5516 4742.0217 3664.8023 2399.8407 -37.6725 -1062.2755 0.0000 25906.7939 4894.5055 42330.5677 298.9836 37436.0622 42371.4183 301.0869 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 1795.2085 4748.8900 3627.2810 2403.2902 -38.3693 -1038.7244 0.0000 25911.8645 4929.1515 42338.5920 301.1000 37409.4405 42384.7817 297.9689 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 ENERGY: 25500 1824.1838 4778.5429 3625.3095 2365.5565 -37.7073 -1079.4679 0.0000 25899.9955 4912.9676 42289.3806 300.1114 37376.4130 42332.1123 299.8757 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 1779.3894 4745.8656 3627.5571 2406.0446 -37.5835 -1034.8622 0.0000 25899.4131 4930.2812 42316.1054 301.1690 37385.8242 42356.7652 299.6903 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 1770.1599 4755.3645 3640.1333 2460.8843 -38.2670 -1093.0418 0.0000 25902.5401 4894.2376 42292.0109 298.9673 37397.7733 42333.2172 299.1410 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 1798.9930 4818.0437 3632.8716 2405.4628 -37.9455 -1051.3370 0.0000 25893.1332 4891.0105 42350.2324 298.7701 37459.2219 42390.2594 300.2941 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 1780.8293 4695.8624 3622.1227 2465.3449 -37.3328 -1046.4615 0.0000 25885.8898 4983.4807 42349.7355 304.4187 37366.2548 42390.9415 301.0354 TMD 26000 Domain: 1 0.966728 1.29423 TMD 26000 Domain: 2 0.966728 1.02028 TMD 26000 Domain: 3 0.966728 1.67958 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 349.506, 0.0129892/step Wall: 351.749, 0.0130789/step, 0.639413 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 1834.2091 4790.4171 3655.3708 2409.3112 -38.3243 -1034.2452 0.0000 25864.8937 4869.2480 42350.8804 297.4408 37481.6324 42394.0895 301.4999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 1743.5483 4773.3612 3630.9574 2417.7013 -37.6931 -1027.1218 0.0000 25859.0688 4871.9827 42231.8048 297.6078 37359.8221 42271.8802 299.1615 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 1767.4599 4758.6170 3651.6963 2413.9592 -38.0303 -1066.2678 0.0000 25900.0516 4880.0631 42267.5490 298.1014 37387.4859 42310.9261 299.0560 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 1836.8682 4722.1966 3615.5658 2415.7368 -38.7284 -1058.6407 0.0000 25895.4669 4937.2230 42325.6883 301.5931 37388.4653 42364.0825 300.5558 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 1723.1454 4717.5997 3648.0276 2465.4963 -37.5058 -996.0064 0.0000 25867.8441 4878.0537 42266.6545 297.9787 37388.6008 42305.6604 299.6395 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 ENERGY: 26500 1813.0913 4770.7285 3659.3802 2407.5774 -37.4840 -1059.9969 0.0000 25881.5234 4801.9812 42236.8011 293.3317 37434.8199 42273.2206 297.5244 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 1816.9382 4705.4127 3660.9175 2437.4671 -37.6258 -1083.3183 0.0000 25891.4948 4808.2055 42199.4916 293.7120 37391.2861 42237.3841 296.3358 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 1766.5358 4724.9259 3680.5682 2404.0236 -37.8461 -1030.1338 0.0000 25862.6408 4810.0878 42180.8023 293.8269 37370.7145 42216.8509 295.8118 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 1744.7237 4661.7196 3654.1910 2461.2678 -38.3473 -1038.1619 0.0000 25874.6541 4812.9429 42132.9900 294.0013 37320.0471 42174.8832 295.3115 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 1764.7130 4828.3503 3642.3374 2328.3822 -38.9286 -1053.4488 0.0000 25858.0460 4770.3560 42099.8074 291.3999 37329.4514 42137.6411 294.2099 TMD 27000 Domain: 1 0.961172 1.26688 TMD 27000 Domain: 2 0.961172 1.00612 TMD 27000 Domain: 3 0.961172 1.66302 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 362.509, 0.013003/step Wall: 364.839, 0.0130898/step, 0.636307 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 1786.9776 4749.8231 3636.7080 2428.2450 -39.6403 -1062.9284 0.0000 25886.4189 4709.3579 42094.9617 287.6738 37385.6038 42131.8181 292.8859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 1753.9433 4729.1487 3604.3014 2387.6272 -40.2755 -1038.8042 0.0000 25880.3838 4834.8866 42111.2113 295.3418 37276.3247 42150.3099 293.8651 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 1778.7310 4726.8952 3633.3071 2419.5107 -39.2554 -1057.8064 0.0000 25876.4226 4712.4217 42050.2265 287.8609 37337.8048 42086.4524 292.0536 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 1772.4097 4724.7891 3643.1627 2376.6627 -39.1476 -1082.0627 0.0000 25884.3093 4835.7381 42115.8613 295.3938 37280.1231 42157.7514 293.0425 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 1747.9871 4763.3456 3640.7626 2369.6806 -40.3400 -1043.3335 0.0000 25880.5247 4889.9855 42208.6126 298.7075 37318.6271 42250.4270 296.1311 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 ENERGY: 27500 1811.5065 4768.0306 3607.5123 2385.3968 -40.1699 -1063.8385 0.0000 25873.2083 4798.5135 42140.1596 293.1199 37341.6461 42175.1989 295.1128 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 1824.5067 4738.6979 3651.3308 2396.7316 -40.2885 -1070.9659 0.0000 25842.2036 4893.9800 42236.1963 298.9515 37342.2163 42276.6317 296.1409 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 1786.0111 4743.6865 3594.2957 2437.4507 -39.3827 -1022.5735 0.0000 25822.1848 4883.0493 42204.7219 298.2838 37321.6725 42247.3818 297.2300 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 1792.3007 4799.9173 3604.6733 2351.8329 -39.0043 -981.4008 0.0000 25821.9284 4917.9821 42268.2295 300.4177 37350.2474 42306.8758 299.1224 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 1719.5739 4786.4852 3650.8310 2409.6475 -38.4360 -1017.8379 0.0000 25844.7011 4871.1326 42226.0976 297.5559 37354.9650 42267.1663 298.9952 TMD 28000 Domain: 1 0.955616 1.23577 TMD 28000 Domain: 2 0.955616 0.987915 TMD 28000 Domain: 3 0.955616 1.70331 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 375.473, 0.0129635/step Wall: 377.889, 0.0130502/step, 0.630761 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 1734.3966 4765.7037 3619.1035 2390.3858 -39.4330 -1071.1666 0.0000 25864.1751 4869.0203 42132.1854 297.4269 37263.1651 42175.1130 297.6111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 1761.7509 4613.5796 3670.4197 2402.1462 -39.4564 -1017.2719 0.0000 25861.3585 4826.4087 42078.9354 294.8239 37252.5267 42117.3661 293.8994 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 1804.7047 4780.2382 3609.8345 2394.4656 -39.3753 -1068.5374 0.0000 25863.3239 4845.1913 42189.8455 295.9712 37344.6542 42232.6790 294.1115 LDB: ============= START OF LOAD BALANCING ============== 381.879 LDB: ============== END OF LOAD BALANCING =============== 381.879 LDB: =============== DONE WITH MIGRATION ================ 381.879 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 1740.6317 4708.0140 3639.0915 2430.1744 -39.6187 -987.3549 0.0000 25838.6067 4875.7271 42205.2718 297.8365 37329.5447 42238.8942 296.7272 LDB: ============= START OF LOAD BALANCING ============== 383.201 LDB: ============== END OF LOAD BALANCING =============== 383.201 LDB: =============== DONE WITH MIGRATION ================ 383.201 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 1865.5341 4822.8668 3605.6033 2336.0849 -38.5201 -1057.4395 0.0000 25832.1028 4900.3659 42266.5982 299.3416 37366.2323 42305.5443 297.7477 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 ENERGY: 28500 1811.8146 4674.7991 3617.7937 2482.8747 -38.4872 -1078.1622 0.0000 25845.9684 4880.4088 42197.0100 298.1225 37316.6012 42236.2138 297.8658 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 1765.1365 4743.9379 3574.9053 2374.7799 -38.9402 -1035.1430 0.0000 25855.4106 4927.3577 42167.4448 300.9904 37240.0871 42204.8562 296.4489 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 1850.2599 4743.0215 3608.8472 2411.2889 -37.7338 -1059.6030 0.0000 25857.5094 4748.4935 42122.0836 290.0644 37373.5902 42158.2884 295.8157 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 1805.4543 4685.8130 3613.8210 2459.8572 -37.7436 -1074.7134 0.0000 25861.8619 4819.0611 42133.4115 294.3751 37314.3504 42177.3413 293.9835 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 1794.2729 4637.4922 3635.0408 2442.7029 -37.7822 -1018.7929 0.0000 25855.4476 4844.1683 42152.5497 295.9088 37308.3814 42192.3748 294.6677 TMD 29000 Domain: 1 0.95006 1.23129 TMD 29000 Domain: 2 0.95006 1.00743 TMD 29000 Domain: 3 0.95006 1.69655 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 388.446, 0.0129735/step Wall: 390.947, 0.0130583/step, 0.627521 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 1832.5280 4738.7371 3591.0194 2382.3524 -37.6699 -1057.2173 0.0000 25850.0934 4883.4023 42183.2453 298.3054 37299.8430 42226.0867 296.8675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 1813.9275 4749.4495 3595.2633 2449.1624 -38.5772 -1096.4316 0.0000 25853.5742 4851.2337 42177.6017 296.3404 37326.3680 42217.1529 297.7472 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 1860.0780 4691.0952 3617.0311 2433.0666 -39.4514 -1056.7312 0.0000 25873.7458 4804.0102 42182.8444 293.4557 37378.8342 42224.8882 296.5536 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 1767.8647 4817.2692 3633.9062 2343.2880 -38.9616 -1047.5050 0.0000 25849.1715 4854.9825 42180.0155 296.5694 37325.0330 42220.8480 296.1337 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 1772.7688 4827.6919 3622.5714 2349.3109 -38.0645 -1019.1887 0.0000 25818.3690 4902.4468 42235.9057 299.4687 37333.4589 42280.7336 298.8041 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 ENERGY: 29500 1763.8018 4855.7455 3591.2835 2301.1363 -38.2462 -1026.8220 0.0000 25848.8993 4907.0433 42202.8414 299.7495 37295.7981 42246.4143 297.4570 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 1815.2463 4726.6998 3625.8131 2404.1757 -37.3360 -1014.3289 0.0000 25846.9152 4891.2516 42258.4369 298.7849 37367.1853 42302.1911 297.0722 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 1842.7288 4694.4072 3632.6269 2413.0996 -38.8866 -1109.9784 0.0000 25886.7799 4932.0732 42252.8506 301.2785 37320.7774 42292.7520 298.7832 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 1834.7711 4768.3051 3621.0047 2430.8602 -38.0657 -1080.1531 0.0000 25875.1073 4893.8372 42305.6666 298.9428 37411.8294 42350.7620 299.2277 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 1800.5150 4771.5250 3597.7327 2387.6988 -38.0723 -1025.6234 0.0000 25872.7515 4920.5990 42287.1263 300.5776 37366.5273 42329.9316 298.8551 TMD 30000 Domain: 1 0.944504 1.2509 TMD 30000 Domain: 2 0.944504 0.985923 TMD 30000 Domain: 3 0.944504 1.63963 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 401.417, 0.0129703/step Wall: 404.006, 0.0130584/step, 0.623901 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 1834.1739 4790.5749 3597.9622 2389.9000 -38.1859 -1046.1260 0.0000 25870.2492 4832.7936 42231.3420 295.2139 37398.5484 42268.9041 297.5986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 1818.6220 4753.4563 3597.2341 2418.6749 -39.2001 -1080.2724 0.0000 25858.2752 4948.7709 42275.5609 302.2985 37326.7900 42318.2409 298.6624 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 1798.8304 4779.4569 3614.8703 2423.4817 -38.4048 -1037.1626 0.0000 25830.1328 4920.8601 42292.0648 300.5935 37371.2047 42326.4038 299.1222 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 1801.5255 4708.6202 3641.4103 2421.2819 -38.5215 -1047.4340 0.0000 25832.9089 4929.0774 42248.8686 301.0955 37319.7913 42295.6358 299.3140 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 1842.8452 4823.4397 3625.4249 2378.6301 -37.7355 -1069.7115 0.0000 25850.2450 4891.2446 42304.3826 298.7844 37413.1380 42344.7267 300.1689 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 ENERGY: 30500 1788.9485 4719.3262 3629.5642 2436.9408 -36.9327 -1017.9874 0.0000 25857.1949 4929.7590 42306.8136 301.1371 37377.0546 42344.0719 299.9601 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 1821.9456 4806.7394 3652.9284 2457.8837 -37.8560 -1090.4358 0.0000 25856.1465 4861.5083 42328.8602 296.9680 37467.3519 42365.7440 300.5209 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 1847.8206 4769.6800 3645.1258 2362.9385 -38.2046 -969.9751 0.0000 25819.9369 4896.0523 42333.3744 299.0781 37437.3222 42370.6126 301.8570 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 1802.4847 4764.0932 3607.9833 2419.8770 -37.7363 -1074.9995 0.0000 25846.8709 5000.5428 42329.1161 305.4610 37328.5733 42370.5048 302.1388 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 1824.3629 4773.9276 3610.6220 2428.7074 -37.6425 -1029.3233 0.0000 25858.8363 4882.3513 42311.8415 298.2412 37429.4903 42346.8880 301.5937 TMD 31000 Domain: 1 0.938948 1.25075 TMD 31000 Domain: 2 0.938948 0.96932 TMD 31000 Domain: 3 0.938948 1.6559 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 414.422, 0.0130054/step Wall: 417.097, 0.0130916/step, 0.621852 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 1841.1502 4768.2542 3647.2803 2416.7717 -38.3739 -1059.2363 0.0000 25847.0230 4872.5410 42295.4102 297.6419 37422.8692 42334.1574 299.9924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 1871.5764 4699.9346 3617.3368 2434.0752 -37.9677 -964.8918 0.0000 25808.0747 4857.0098 42285.1480 296.6932 37428.1382 42318.6373 300.1147 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 1776.8019 4830.7868 3656.7436 2398.4763 -38.4284 -1039.4171 0.0000 25822.7652 4893.5676 42301.2959 298.9263 37407.7284 42343.9852 300.4085 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 1808.5688 4845.9019 3652.3886 2401.2189 -36.7408 -1035.9564 0.0000 25827.8859 4872.8459 42336.1128 297.6606 37463.2669 42373.9533 299.4537 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 1796.3901 4781.9087 3640.5487 2442.5152 -37.5885 -1029.9479 0.0000 25838.2075 4905.4381 42337.4717 299.6515 37432.0337 42374.4704 300.2398 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 ENERGY: 31500 1786.1522 4780.0059 3683.5125 2411.9831 -37.4737 -1060.3754 0.0000 25857.3215 4899.5606 42320.6867 299.2924 37421.1260 42357.2425 301.1487 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 1742.0578 4888.2276 3638.3247 2349.8026 -37.8040 -1045.0526 0.0000 25866.8226 4890.3897 42292.7685 298.7322 37402.3788 42332.6579 300.2202 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 1780.7204 4811.3817 3630.2483 2396.1186 -37.2800 -1061.5010 0.0000 25854.3773 4870.9782 42245.0435 297.5465 37374.0653 42280.0984 298.9917 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 1814.3298 4742.0607 3619.0065 2402.1436 -37.1443 -1023.2367 0.0000 25838.8754 4817.4843 42173.5191 294.2788 37356.0348 42215.9813 298.7651 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 1802.8161 4715.0146 3578.3298 2405.3049 -36.4429 -1046.2806 0.0000 25841.7163 4885.3036 42145.7618 298.4215 37260.4582 42181.6982 296.1925 TMD 32000 Domain: 1 0.933392 1.27652 TMD 32000 Domain: 2 0.933392 0.974685 TMD 32000 Domain: 3 0.933392 1.65937 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 427.394, 0.0129721/step Wall: 430.157, 0.0130597/step, 0.61671 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 1777.5341 4804.7859 3600.7614 2362.6139 -36.8259 -1064.0575 0.0000 25839.2301 4896.7944 42180.8364 299.1235 37284.0420 42222.4411 297.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 1801.4940 4749.8282 3603.2986 2425.8975 -36.5128 -1061.5825 0.0000 25845.8315 4871.7855 42200.0400 297.5958 37328.2545 42240.8250 298.5897 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 1821.3876 4725.8543 3613.6894 2447.7023 -37.9655 -1085.9433 0.0000 25865.0117 4789.5129 42139.2496 292.5701 37349.7367 42175.1162 297.7800 LDB: ============= START OF LOAD BALANCING ============== 434.159 LDB: ============== END OF LOAD BALANCING =============== 434.159 LDB: =============== DONE WITH MIGRATION ================ 434.159 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 1788.8916 4685.7135 3596.2124 2445.5436 -37.4849 -1038.4234 0.0000 25867.9738 4831.8255 42140.2521 295.1548 37308.4266 42182.0656 295.4970 LDB: ============= START OF LOAD BALANCING ============== 435.489 LDB: ============== END OF LOAD BALANCING =============== 435.489 LDB: =============== DONE WITH MIGRATION ================ 435.489 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 1816.2143 4793.0400 3618.7428 2394.6963 -35.5837 -1077.3643 0.0000 25858.5119 4807.3713 42175.6287 293.6610 37368.2574 42211.8182 296.0838 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 ENERGY: 32500 1769.1986 4709.9582 3606.3537 2411.6050 -36.3095 -1049.1070 0.0000 25852.3482 4933.8146 42197.8617 301.3849 37264.0471 42241.0567 296.6989 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 1759.4777 4828.4265 3622.5187 2424.7132 -35.3964 -1056.9436 0.0000 25847.7237 4846.1684 42236.6882 296.0309 37390.5197 42276.9173 297.9594 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 1767.5942 4756.3878 3632.5703 2417.2495 -36.3040 -1067.5363 0.0000 25869.5928 4859.2734 42198.8277 296.8315 37339.5544 42241.0392 298.2272 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 1778.7389 4774.4198 3598.8809 2404.6056 -36.0098 -1094.0484 0.0000 25848.2090 4814.7674 42089.5633 294.1128 37274.7959 42129.8990 296.4544 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 1778.5828 4726.3714 3629.1230 2416.9194 -36.9612 -1014.9223 0.0000 25824.0700 4792.8704 42116.0536 292.7752 37323.1831 42151.1828 294.7232 TMD 33000 Domain: 1 0.927836 1.28429 TMD 33000 Domain: 2 0.927836 0.980193 TMD 33000 Domain: 3 0.927836 1.7146 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 440.402, 0.0130076/step Wall: 443.253, 0.0130963/step, 0.6148 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 1781.5922 4720.0988 3626.7912 2335.9394 -36.2048 -1030.9079 0.0000 25798.0710 4907.2524 42102.6322 299.7623 37195.3798 42143.6746 295.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 1763.2142 4770.4931 3632.0203 2409.8396 -35.9563 -1102.8653 0.0000 25804.8768 4886.1914 42127.8138 298.4758 37241.6224 42167.9785 297.2265 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 1790.9288 4813.4139 3626.6893 2404.8869 -35.4956 -1101.6001 0.0000 25813.0278 4874.0121 42185.8630 297.7318 37311.8509 42224.6215 297.4755 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 1789.8245 4634.6291 3591.8527 2455.1684 -36.0017 -1033.6565 0.0000 25823.1480 4908.9183 42133.8827 299.8640 37224.9644 42177.8545 296.0208 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 1798.6782 4749.7105 3636.7939 2365.0785 -35.6313 -1024.1598 0.0000 25844.6618 4862.2615 42197.3933 297.0140 37335.1318 42239.5722 297.0001 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 ENERGY: 33500 1773.4918 4712.0259 3630.2162 2373.6994 -37.2391 -1029.2938 0.0000 25833.7806 4963.5601 42220.2411 303.2019 37256.6810 42262.4860 298.8858 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 1821.7323 4724.6486 3669.8501 2406.3271 -35.7406 -1052.8479 0.0000 25849.5160 4842.5360 42226.0215 295.8091 37383.4855 42268.5385 297.8776 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 1838.4464 4679.1886 3617.7845 2437.7993 -36.3381 -1055.4509 0.0000 25847.9008 4885.2351 42214.5658 298.4174 37329.3307 42254.1351 297.5977 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 1768.7256 4723.3635 3631.4092 2439.1549 -36.2990 -1022.5662 0.0000 25842.8550 4915.1888 42261.8318 300.2471 37346.6430 42301.3683 298.3450 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 1793.2749 4791.2439 3660.5595 2407.2971 -36.8921 -1076.7462 0.0000 25839.9555 4869.7296 42248.4221 297.4702 37378.6926 42292.1930 299.2552 TMD 34000 Domain: 1 0.922281 1.21395 TMD 34000 Domain: 2 0.922281 0.961789 TMD 34000 Domain: 3 0.922281 1.65248 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 453.381, 0.0129793/step Wall: 456.335, 0.0130818/step, 0.610483 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 1745.0722 4742.2502 3677.9042 2402.2645 -36.2875 -1024.9148 0.0000 25811.6704 4922.5962 42240.5553 300.6996 37317.9592 42284.9017 299.0531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 1766.6899 4791.0562 3692.9975 2407.6683 -35.9453 -1034.4788 0.0000 25826.4461 4872.4800 42286.9139 297.6382 37414.4339 42333.0109 298.6417 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 1824.6059 4796.3254 3647.4333 2355.4781 -36.2331 -1075.7339 0.0000 25857.4972 4920.9389 42290.3119 300.5983 37369.3730 42325.6051 300.1349 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 1773.3474 4756.3866 3627.7835 2411.5411 -36.4464 -1050.5652 0.0000 25870.3958 4911.5587 42264.0017 300.0253 37352.4429 42307.6161 300.0375 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 1809.0865 4798.9929 3626.8917 2328.5184 -36.5069 -1033.9756 0.0000 25887.6276 4924.9592 42305.5937 300.8439 37380.6344 42343.9879 299.5103 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 ENERGY: 34500 1773.9742 4717.2090 3624.9416 2450.2714 -36.0469 -1058.9183 0.0000 25860.4222 4926.1637 42258.0168 300.9175 37331.8531 42304.8532 300.4893 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 1760.6853 4726.4186 3660.3460 2422.4843 -36.0631 -1037.6299 0.0000 25850.2694 4917.3604 42263.8710 300.3797 37346.5107 42310.1052 299.1290 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 1765.3686 4834.2453 3606.6217 2377.8463 -35.1237 -1062.4228 0.0000 25856.9824 4936.9150 42280.4327 301.5742 37343.5177 42321.9507 299.5622 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 1854.9173 4833.0733 3612.5970 2378.5732 -36.6135 -1014.6683 0.0000 25865.0081 4881.2634 42374.1505 298.1747 37492.8872 42410.8949 302.4074 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 1824.7894 4840.1238 3576.1671 2346.3263 -36.7710 -1071.6113 0.0000 25870.3084 4917.9433 42267.2759 300.4153 37349.3326 42309.8045 300.6234 TMD 35000 Domain: 1 0.916725 1.28185 TMD 35000 Domain: 2 0.916725 0.98847 TMD 35000 Domain: 3 0.916725 1.6634 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 466.333, 0.012952/step Wall: 469.395, 0.0130601/step, 0.605845 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 1838.1999 4792.7731 3628.3420 2398.0839 -36.9321 -1049.1389 0.0000 25866.1706 4901.8827 42339.3811 299.4343 37437.4984 42374.6221 300.1639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 1837.6377 4718.2371 3635.9703 2416.3627 -36.7065 -1042.6494 0.0000 25855.4592 4972.7614 42357.0727 303.7639 37384.3113 42398.6869 302.3549 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 1821.1952 4718.6899 3598.7106 2415.1164 -36.6325 -1003.0210 0.0000 25841.0912 5046.6715 42401.8213 308.2788 37355.1498 42442.7108 303.0936 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 1785.7732 4793.9495 3621.0797 2352.4638 -36.8743 -1063.0490 0.0000 25839.2326 5015.5605 42308.1361 306.3784 37292.5756 42349.4949 303.8947 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 1886.9878 4800.6460 3606.6336 2409.1773 -37.3282 -1080.1287 0.0000 25857.4065 4964.0145 42407.4089 303.2296 37443.3944 42447.2849 301.3829 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 ENERGY: 35500 1862.2942 4629.8978 3651.7107 2468.3179 -36.9791 -1038.6883 0.0000 25848.5908 4930.9733 42316.1173 301.2113 37385.1441 42353.7073 301.8263 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 1869.5196 4783.7375 3665.8411 2361.7049 -36.0929 -1101.8333 0.0000 25859.8875 4936.4291 42339.1935 301.5446 37402.7645 42382.0963 301.3774 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 1801.8241 4830.4378 3609.8347 2379.3156 -36.0912 -1056.6292 0.0000 25865.0442 4914.8377 42308.5736 300.2256 37393.7359 42353.3282 301.5580 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 1848.7352 4748.0669 3631.5738 2413.3911 -36.5438 -1029.4462 0.0000 25853.6659 4852.7877 42282.2306 296.4353 37429.4429 42320.0296 300.3945 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 1792.2575 4756.1722 3594.3468 2380.7966 -36.4976 -1065.0528 0.0000 25846.4919 4903.4428 42171.9574 299.5296 37268.5146 42214.0841 297.8286 TMD 36000 Domain: 1 0.911169 1.20912 TMD 36000 Domain: 2 0.911169 0.988826 TMD 36000 Domain: 3 0.911169 1.63506 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 479.304, 0.0129707/step Wall: 482.47, 0.013075/step, 0.602903 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 1824.6018 4751.9857 3603.0711 2373.5778 -36.7454 -1061.8461 0.0000 25870.4083 4885.2170 42210.2704 298.4162 37325.0534 42255.5485 297.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 1781.3522 4668.7081 3640.2048 2428.8836 -36.1913 -1025.9242 0.0000 25853.4815 4902.7470 42213.2618 299.4871 37310.5148 42250.9765 299.0547 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 1872.7184 4803.6055 3604.8432 2340.6439 -36.8721 -1089.7078 0.0000 25892.3122 4892.0763 42279.6197 298.8352 37387.5434 42316.0523 298.7183 LDB: ============= START OF LOAD BALANCING ============== 486.494 LDB: ============== END OF LOAD BALANCING =============== 486.494 LDB: =============== DONE WITH MIGRATION ================ 486.494 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 1890.1868 4759.7902 3613.4432 2356.3186 -36.7452 -1076.7069 0.0000 25898.8600 4881.0440 42286.1907 298.1613 37405.1468 42320.5774 298.8686 LDB: ============= START OF LOAD BALANCING ============== 487.823 LDB: ============== END OF LOAD BALANCING =============== 487.823 LDB: =============== DONE WITH MIGRATION ================ 487.823 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 1879.5413 4751.2826 3591.1234 2366.4112 -37.1010 -1056.8151 0.0000 25895.7869 4819.9754 42210.2047 294.4309 37390.2293 42251.8000 299.7942 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 ENERGY: 36500 1843.4581 4747.2973 3582.4545 2380.1081 -37.4861 -1036.3853 0.0000 25894.8333 4867.7383 42242.0182 297.3485 37374.2799 42280.8472 297.4310 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 1825.9584 4720.1324 3628.1622 2442.7495 -37.6306 -1044.3593 0.0000 25873.2964 4922.9467 42331.2556 300.7210 37408.3089 42370.3309 300.3938 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 1836.6091 4734.1480 3597.0050 2417.3901 -36.1199 -1052.2489 0.0000 25864.5729 4949.3979 42310.7542 302.3368 37361.3563 42356.4904 300.2631 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 1831.9812 4821.0860 3591.1555 2363.4767 -35.7471 -1021.9920 0.0000 25846.3190 4931.0161 42327.2955 301.2139 37396.2793 42370.1100 301.5814 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 1874.1548 4801.5886 3602.8420 2372.1590 -37.9698 -1059.0861 0.0000 25867.9845 4928.5637 42350.2368 301.0641 37421.6731 42389.2571 301.7109 TMD 37000 Domain: 1 0.905613 1.20766 TMD 37000 Domain: 2 0.905613 0.972066 TMD 37000 Domain: 3 0.905613 1.59729 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 492.324, 0.0130206/step Wall: 495.598, 0.0131273/step, 0.60167 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 1861.9099 4769.3190 3670.0143 2397.3728 -37.7423 -1047.4468 0.0000 25865.4964 4837.2355 42316.1588 295.4853 37478.9233 42356.5471 301.4588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 1847.6013 4820.1598 3605.9847 2420.6721 -36.8496 -1047.4995 0.0000 25878.2873 4837.2523 42325.6084 295.4863 37488.3560 42368.2817 300.8893 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 1792.4090 4775.7200 3643.3872 2413.6319 -36.6928 -1038.8075 0.0000 25869.8419 4874.3806 42293.8702 297.7543 37419.4896 42333.4248 299.8554 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 1813.6202 4759.7161 3600.9414 2365.9033 -37.3405 -1038.3205 0.0000 25859.3941 4926.1029 42250.0170 300.9138 37323.9141 42293.6976 298.3038 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 1784.2095 4785.7932 3610.6543 2359.8864 -36.7468 -1034.8297 0.0000 25854.1041 4915.0352 42238.1062 300.2377 37323.0710 42278.3519 298.8789 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 ENERGY: 37500 1810.7223 4720.5094 3590.2142 2447.9353 -36.1937 -1043.0972 0.0000 25845.0142 4814.4563 42149.5609 294.0938 37335.1046 42184.1852 298.3728 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 1769.4464 4724.9649 3631.0601 2417.5003 -36.9828 -1093.0659 0.0000 25865.4074 4904.6190 42182.9493 299.6014 37278.3303 42226.0273 295.9316 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 1825.5077 4734.4381 3607.7893 2389.6706 -37.0360 -1067.9787 0.0000 25871.3784 4895.7155 42219.4849 299.0576 37323.7694 42261.3500 297.2130 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 1829.3650 4761.8068 3615.5337 2394.5103 -37.0783 -1049.8177 0.0000 25851.3588 4830.6317 42196.3102 295.0819 37365.6785 42239.5483 299.0574 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 1836.4342 4835.6993 3602.9137 2334.0712 -37.9907 -1078.9831 0.0000 25849.1668 4895.8750 42237.1863 299.0673 37341.3113 42278.6886 297.4250 TMD 38000 Domain: 1 0.900057 1.21035 TMD 38000 Domain: 2 0.900057 0.980221 TMD 38000 Domain: 3 0.900057 1.60496 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 505.308, 0.0129833/step Wall: 508.694, 0.0130964/step, 0.596614 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 1807.8145 4729.8161 3596.3958 2413.2486 -38.0184 -1038.7816 0.0000 25850.8433 4870.4150 42191.7333 297.5121 37321.3183 42227.9207 297.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 1791.0007 4849.4322 3573.0336 2376.3384 -38.3148 -1021.3370 0.0000 25836.0619 4825.8473 42192.0623 294.7896 37366.2150 42231.2558 297.3826 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 1801.3079 4843.1401 3647.3016 2352.9091 -37.9602 -1073.9608 0.0000 25828.6153 4819.0075 42180.3606 294.3718 37361.3531 42221.0006 297.3739 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 1836.7719 4839.4599 3615.0503 2347.5534 -37.4642 -1034.5640 0.0000 25848.8196 4874.2116 42289.8385 297.7440 37415.6269 42327.1331 298.0313 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 1808.2482 4806.9961 3643.2195 2397.6397 -37.6557 -1010.3041 0.0000 25836.7999 4839.2540 42284.1977 295.6086 37444.9437 42325.5018 300.0621 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 ENERGY: 38500 1827.5306 4859.2954 3654.4970 2373.5071 -38.2900 -1056.1957 0.0000 25831.2992 4843.4161 42295.0597 295.8628 37451.6436 42332.4990 300.0719 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 1818.2770 4770.9398 3623.1548 2433.0510 -36.4088 -1030.3712 0.0000 25832.6914 4847.3820 42258.7160 296.1051 37411.3340 42294.7537 300.3333 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 1764.8144 4782.9628 3627.6088 2418.4802 -36.4888 -1029.3849 0.0000 25860.8485 4853.1037 42241.9447 296.4546 37388.8410 42279.7308 299.4062 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 1850.6062 4734.6739 3657.9137 2411.2699 -36.3251 -1061.1322 0.0000 25859.9841 4927.4665 42344.4570 300.9971 37416.9906 42378.5276 299.2719 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 1796.4442 4891.1919 3644.0581 2349.9184 -36.6029 -1096.6847 0.0000 25866.6935 4868.9294 42283.9479 297.4213 37415.0185 42325.7256 299.9891 TMD 39000 Domain: 1 0.894501 1.17414 TMD 39000 Domain: 2 0.894501 0.922487 TMD 39000 Domain: 3 0.894501 1.60145 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 518.289, 0.0129818/step Wall: 521.79, 0.0130965/step, 0.592983 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 1711.6669 4843.5022 3631.5162 2397.0790 -37.2230 -1036.5113 0.0000 25854.7524 4866.0122 42230.7945 297.2431 37364.7823 42275.7381 299.5061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 1774.3846 4807.3745 3621.1612 2389.0153 -36.5544 -1039.9316 0.0000 25882.2492 4857.0351 42254.7339 296.6947 37397.6988 42293.9359 297.0669 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 1771.6594 4814.0786 3613.5479 2352.1530 -37.3137 -1001.2660 0.0000 25849.3566 4870.8284 42233.0443 297.5373 37362.2158 42276.0255 297.4188 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 1817.1830 4751.8807 3606.1098 2387.6493 -38.1068 -1059.5689 0.0000 25820.4727 4883.4020 42169.0219 298.3054 37285.6199 42206.7311 298.4215 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 1791.3771 4726.4099 3650.8874 2400.6277 -38.5610 -1034.3670 0.0000 25817.0444 4897.1289 42210.5474 299.1439 37313.4185 42249.2229 298.6184 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 ENERGY: 39500 1816.6208 4731.1140 3622.0140 2463.1623 -38.5150 -1081.7536 0.0000 25840.5697 4893.8912 42247.1033 298.9461 37353.2121 42286.2181 299.8185 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 1776.4881 4724.8751 3651.9142 2425.8325 -38.6921 -1082.6214 0.0000 25862.8323 4953.3209 42273.9496 302.5764 37320.6287 42314.5373 299.8346 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 1802.0602 4797.0689 3659.4928 2403.7996 -38.6675 -1073.2277 0.0000 25843.9614 4891.1242 42285.6118 298.7771 37394.4877 42327.8495 300.5650 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 1735.7505 4758.7124 3635.6660 2437.5233 -38.8702 -1047.8781 0.0000 25847.6626 4967.9181 42296.4846 303.4681 37328.5665 42344.7398 299.4583 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 1796.8386 4796.2299 3644.4107 2405.2956 -38.5180 -1050.0943 0.0000 25836.1431 4922.7237 42313.0293 300.7074 37390.3057 42357.3322 300.4420 TMD 40000 Domain: 1 0.888945 1.19729 TMD 40000 Domain: 2 0.888945 0.939814 TMD 40000 Domain: 3 0.888945 1.65195 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 531.266, 0.0129766/step Wall: 534.876, 0.0130858/step, 0.588859 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 1775.0587 4831.6624 3686.0159 2419.0516 -38.7376 -1100.9301 0.0000 25850.5993 4953.9965 42376.7166 302.6177 37422.7201 42421.3577 302.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 1776.0187 4787.9949 3656.4144 2460.5493 -38.3555 -1039.6574 0.0000 25834.5660 4919.9716 42357.5019 300.5392 37437.5304 42399.2132 302.2930 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 1814.6088 4753.0372 3629.6271 2459.1886 -38.1044 -1074.6470 0.0000 25878.6768 4877.8884 42300.2754 297.9686 37422.3870 42341.9708 301.3981 LDB: ============= START OF LOAD BALANCING ============== 538.884 LDB: ============== END OF LOAD BALANCING =============== 538.884 LDB: =============== DONE WITH MIGRATION ================ 538.884 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 1779.1245 4755.0288 3631.5093 2391.4993 -37.8215 -1017.3839 0.0000 25843.5171 4906.8752 42252.3488 299.7393 37345.4735 42291.8007 298.7926 LDB: ============= START OF LOAD BALANCING ============== 540.215 LDB: ============== END OF LOAD BALANCING =============== 540.215 LDB: =============== DONE WITH MIGRATION ================ 540.215 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 1797.9079 4695.0903 3634.3365 2430.6435 -37.0076 -1012.1944 0.0000 25836.8600 4872.8816 42218.5179 297.6627 37345.6362 42261.0759 298.4414 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 ENERGY: 40500 1763.3177 4739.4557 3648.8801 2417.1587 -36.9169 -1086.0861 0.0000 25856.4462 4906.4396 42208.6948 299.7126 37302.2552 42243.2859 297.7423 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 1749.6810 4792.2812 3634.0695 2376.2783 -37.6838 -1053.9323 0.0000 25840.6305 4881.1379 42182.4623 298.1671 37301.3244 42222.5127 297.4542 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 1786.8317 4787.3363 3634.1997 2383.1927 -36.3971 -1057.0146 0.0000 25827.0144 4835.6508 42160.8141 295.3885 37325.1632 42197.1395 297.8356 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 1789.7171 4875.5048 3625.7983 2335.2430 -36.8038 -1046.4125 0.0000 25827.0624 4808.0254 42178.1347 293.7010 37370.1093 42213.5019 296.9412 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 1782.0342 4740.2020 3591.5977 2362.4757 -36.4424 -1024.9339 0.0000 25829.8513 4818.7544 42063.5391 294.3563 37244.7846 42101.4025 296.7504 TMD 41000 Domain: 1 0.883389 1.1982 TMD 41000 Domain: 2 0.883389 0.941825 TMD 41000 Domain: 3 0.883389 1.61229 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 544.291, 0.0130246/step Wall: 547.995, 0.0131189/step, 0.586708 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 1810.2029 4745.2400 3640.5007 2352.0701 -37.4266 -1077.9807 0.0000 25832.5850 4767.5944 42032.7857 291.2312 37265.1913 42072.6102 293.5654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 1775.7931 4778.8925 3630.4296 2430.7933 -36.9527 -1023.7532 0.0000 25835.1493 4749.6745 42140.0264 290.1366 37390.3519 42173.7363 293.5936 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 1801.4957 4726.8762 3640.1973 2467.8887 -37.6327 -1097.4705 0.0000 25839.5277 4871.0908 42211.9732 297.5533 37340.8824 42244.0927 299.0794 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 1905.4737 4677.8908 3637.2368 2451.9807 -38.8034 -1010.9128 0.0000 25842.8516 4808.6459 42274.3634 293.7389 37465.7175 42312.3401 300.1613 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 1851.0354 4847.1216 3647.2931 2379.0429 -38.2888 -1044.1377 0.0000 25824.8916 4876.4790 42343.4370 297.8825 37466.9580 42381.7705 300.1409 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 ENERGY: 41500 1828.5496 4874.7815 3618.8956 2334.6472 -37.5741 -1093.2598 0.0000 25846.8344 4913.2178 42286.0923 300.1267 37372.8745 42327.0314 302.4979 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 1812.3554 4833.2001 3595.1941 2367.9724 -38.2061 -1073.6735 0.0000 25848.7492 4928.6590 42274.2505 301.0699 37345.5915 42316.6091 301.6828 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 1829.6667 4909.5071 3658.7602 2333.7701 -38.4724 -1102.8925 0.0000 25877.5086 4817.4740 42285.3219 294.2781 37467.8479 42323.3922 300.5298 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 1756.4330 4730.2073 3661.3832 2400.8020 -38.2737 -1105.5948 0.0000 25879.3567 4996.2547 42280.5684 305.1990 37284.3137 42325.6666 300.4476 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 1790.8203 4747.1645 3609.6911 2457.1464 -37.7363 -1064.8662 0.0000 25854.7018 4888.4442 42245.3660 298.6134 37356.9217 42286.3219 298.5876 TMD 42000 Domain: 1 0.877833 1.22023 TMD 42000 Domain: 2 0.877833 0.941025 TMD 42000 Domain: 3 0.877833 1.6174 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 557.301, 0.0130103/step Wall: 561.09, 0.0130944/step, 0.581973 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 1854.0063 4749.3083 3552.8150 2413.2286 -37.1515 -1113.5558 0.0000 25860.3406 4889.6461 42168.6375 298.6868 37278.9914 42199.5985 298.9670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 1736.6024 4810.5005 3589.0892 2412.2731 -37.2921 -1065.7711 0.0000 25823.8871 4850.5609 42119.8499 296.2993 37269.2890 42162.7158 296.4805 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 1775.0606 4776.6543 3590.7569 2375.6446 -37.5024 -1010.3972 0.0000 25808.6860 4842.9944 42121.8971 295.8371 37278.9027 42164.2540 296.0681 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 1781.2126 4797.7336 3581.9353 2357.1233 -37.7546 -1035.2315 0.0000 25823.9580 4970.3766 42239.3533 303.6183 37268.9767 42280.7906 298.8849 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 1764.6379 4818.4324 3645.0297 2367.4481 -37.2711 -1083.8139 0.0000 25843.9652 4932.0564 42250.4847 301.2775 37318.4283 42286.2312 300.8232 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 ENERGY: 42500 1856.0423 4787.9006 3605.0756 2325.9589 -38.4156 -1094.9893 0.0000 25845.7166 4952.1200 42239.4092 302.5031 37287.2891 42277.8580 299.6769 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 1812.0143 4892.7396 3586.0747 2369.6469 -37.3590 -1036.9686 0.0000 25840.5482 4874.2957 42300.9918 297.7491 37426.6961 42334.3350 300.2052 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 1779.6824 4806.9449 3565.7871 2407.6352 -36.5890 -1032.5070 0.0000 25852.7821 4987.5806 42331.3163 304.6692 37343.7357 42374.0269 301.3488 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 1811.0600 4819.4107 3580.3252 2403.6387 -37.9898 -1093.3041 0.0000 25885.6466 4970.9694 42339.7569 303.6545 37368.7875 42378.4913 302.3127 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 1803.1637 4804.9204 3576.8333 2349.4769 -38.2212 -1015.6941 0.0000 25874.0558 4976.9142 42331.4490 304.0176 37354.5347 42373.4905 301.6012 TMD 43000 Domain: 1 0.872277 1.2007 TMD 43000 Domain: 2 0.872277 0.947577 TMD 43000 Domain: 3 0.872277 1.61277 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 570.291, 0.0129894/step Wall: 574.163, 0.0130738/step, 0.577428 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 1766.8315 4791.3795 3601.9128 2385.5042 -38.2993 -1031.1744 0.0000 25860.6356 4989.0794 42325.8693 304.7607 37336.7899 42370.1040 301.9127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 1788.0758 4745.4862 3578.8519 2372.0000 -38.5289 -1016.9718 0.0000 25877.7685 5005.5641 42312.2459 305.7677 37306.6818 42353.3690 302.7678 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 1768.7240 4816.8576 3597.0860 2364.2613 -37.9918 -1062.8057 0.0000 25869.7871 4942.9058 42258.8244 301.9402 37315.9186 42296.5423 301.4833 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 1831.0940 4796.8066 3602.8626 2342.9186 -38.0687 -1031.7877 0.0000 25853.6543 4881.4172 42238.8968 298.1841 37357.4796 42273.9295 300.8436 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 1768.3961 4760.8634 3576.9175 2416.0139 -39.6031 -1027.8939 0.0000 25845.9982 4932.9889 42233.6808 301.3344 37300.6920 42273.9655 300.5292 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 ENERGY: 43500 1819.9936 4730.3218 3620.8918 2387.8312 -38.1786 -1043.7627 0.0000 25851.6824 4931.3956 42260.1751 301.2371 37328.7796 42297.4249 300.0285 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 1797.2286 4763.9218 3560.5569 2356.4161 -38.3898 -999.9785 0.0000 25829.2251 4920.3153 42189.2956 300.5602 37268.9803 42230.6412 298.4956 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 1845.8760 4745.7528 3579.1693 2432.6080 -38.4799 -1021.3095 0.0000 25827.5927 4852.2636 42223.4731 296.4033 37371.2094 42260.3527 298.3434 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 1808.7944 4852.1709 3609.9058 2339.8425 -38.7310 -1059.8932 0.0000 25834.3628 4921.8533 42268.3056 300.6542 37346.4522 42308.2988 298.9226 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 1835.8403 4818.8873 3604.4934 2374.5694 -37.8096 -1051.9921 0.0000 25864.4871 4893.7396 42302.2155 298.9369 37408.4759 42339.2552 300.5377 TMD 44000 Domain: 1 0.866721 1.17007 TMD 44000 Domain: 2 0.866721 0.945093 TMD 44000 Domain: 3 0.866721 1.59457 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 583.248, 0.0129572/step Wall: 587.208, 0.0130444/step, 0.572505 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 1783.8188 4750.6160 3584.8120 2413.8857 -37.2389 -1051.1913 0.0000 25867.5809 4920.3807 42232.6638 300.5642 37312.2831 42276.2308 301.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 1805.4286 4648.7307 3597.0122 2436.9946 -37.7746 -1055.5582 0.0000 25857.0700 4935.3008 42187.2041 301.4756 37251.9033 42226.3240 298.5631 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 1803.9105 4725.8039 3581.6521 2420.9888 -38.2612 -1025.8153 0.0000 25867.0077 4843.7199 42179.0064 295.8814 37335.2866 42220.8383 299.0240 LDB: ============= START OF LOAD BALANCING ============== 591.198 LDB: ============== END OF LOAD BALANCING =============== 591.198 LDB: =============== DONE WITH MIGRATION ================ 591.199 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 1762.7600 4767.0583 3585.3491 2374.3752 -39.2990 -1044.0831 0.0000 25859.4141 4948.3737 42213.9482 302.2742 37265.5745 42258.1703 298.1775 LDB: ============= START OF LOAD BALANCING ============== 592.522 LDB: ============== END OF LOAD BALANCING =============== 592.522 LDB: =============== DONE WITH MIGRATION ================ 592.522 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 1829.8986 4777.4009 3568.4492 2403.5580 -39.9881 -1064.3679 0.0000 25833.7826 4921.9424 42230.6757 300.6596 37308.7333 42273.2909 299.7158 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 ENERGY: 44500 1856.5120 4770.3556 3633.6009 2384.4108 -38.7662 -1049.2653 0.0000 25824.2601 4848.6580 42229.7658 296.1830 37381.1079 42267.6924 300.1241 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 1810.3771 4758.7412 3620.7601 2367.3713 -37.1047 -1049.5017 0.0000 25834.3165 4951.5766 42256.5364 302.4699 37304.9598 42296.0352 302.0335 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 1815.3516 4887.5752 3592.6989 2350.9355 -37.6787 -1045.4425 0.0000 25836.9134 4852.7773 42253.1307 296.4346 37400.3535 42292.7972 301.5579 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 1802.9213 4744.4045 3573.4842 2415.9921 -37.3947 -1037.2782 0.0000 25815.2211 4866.2094 42143.5597 297.2552 37277.3503 42190.0387 298.0956 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 1848.0949 4712.7598 3549.4248 2376.7198 -37.6106 -1056.8890 0.0000 25842.9922 4948.8349 42184.3267 302.3024 37235.4918 42227.0195 297.6026 TMD 45000 Domain: 1 0.861166 1.20966 TMD 45000 Domain: 2 0.861166 0.934984 TMD 45000 Domain: 3 0.861166 1.6138 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 596.222, 0.0129747/step Wall: 600.265, 0.0130571/step, 0.569433 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 1787.4615 4778.4501 3606.5148 2352.9980 -37.4614 -1037.2025 0.0000 25820.2874 4913.7055 42184.7535 300.1565 37271.0480 42218.9270 299.3741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 1845.0786 4734.6446 3605.5430 2425.8417 -37.4484 -1066.0508 0.0000 25827.1824 4929.6115 42264.4027 301.1281 37334.7912 42304.2843 301.1051 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 1790.7893 4829.9093 3632.0150 2390.4649 -38.6156 -1076.7409 0.0000 25837.8997 4944.3322 42310.0538 302.0273 37365.7216 42351.2773 301.6404 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 1855.8271 4828.8725 3583.5017 2428.6415 -37.9370 -1088.7070 0.0000 25844.3898 4967.6250 42382.2137 303.4502 37414.5887 42418.5519 302.5898 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 1812.5787 4845.2507 3591.4995 2388.1945 -37.1992 -1027.4718 0.0000 25853.1384 4945.0886 42371.0793 302.0735 37425.9907 42408.8510 305.1240 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 ENERGY: 45500 1865.2065 4758.2971 3571.8251 2442.8165 -38.0278 -1088.5491 0.0000 25853.5994 4967.3446 42332.5124 303.4331 37365.1677 42373.6217 303.4204 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 1798.6201 4782.6758 3609.4247 2376.2526 -37.7599 -1055.3054 0.0000 25834.7264 5051.4234 42360.0577 308.5691 37308.6343 42401.1370 304.0929 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 1880.6452 4682.5107 3611.7994 2449.1313 -38.4336 -1059.8623 0.0000 25843.1029 4886.9920 42255.8856 298.5247 37368.8936 42295.8162 302.7397 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 1812.2381 4727.1263 3570.0681 2414.6133 -37.8571 -1075.0703 0.0000 25862.1045 4921.9293 42195.1521 300.6588 37273.2228 42233.6018 301.0058 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 1795.1929 4763.1184 3601.4179 2446.8438 -36.7607 -1045.4988 0.0000 25846.3458 4989.6175 42360.2768 304.7936 37370.6593 42406.9111 301.7902 TMD 46000 Domain: 1 0.85561 1.18219 TMD 46000 Domain: 2 0.85561 0.986815 TMD 46000 Domain: 3 0.85561 1.61123 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 609.218, 0.012996/step Wall: 613.342, 0.0130771/step, 0.566676 hours remaining, 93.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 1779.9681 4857.9492 3629.4330 2379.7845 -36.2532 -1010.3227 0.0000 25820.5324 5005.6922 42426.7834 305.7755 37421.0912 42474.1426 304.5691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 1894.0961 4774.4436 3622.2415 2382.2029 -37.1683 -1071.4852 0.0000 25826.8079 4992.2278 42383.3664 304.9531 37391.1386 42424.3165 305.8893 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 1884.1067 4767.2931 3602.8533 2418.2796 -37.8915 -1019.3431 0.0000 25807.7274 4891.0912 42314.1166 298.7751 37423.0253 42356.6067 302.2091 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 1804.3905 4768.0315 3586.4692 2450.6084 -38.9328 -1070.4808 0.0000 25835.6229 4900.2762 42235.9851 299.3361 37335.7089 42277.2528 300.5541 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 1859.0497 4759.5639 3576.7792 2398.4819 -39.2125 -1021.5785 0.0000 25837.3494 4883.7953 42254.2283 298.3294 37370.4330 42290.9337 300.5614 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 ENERGY: 46500 1837.0569 4794.7433 3588.8979 2350.5433 -38.5922 -1076.0047 0.0000 25864.1804 4905.4851 42226.3099 299.6543 37320.8248 42266.7126 299.5464 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 1786.8087 4739.0274 3581.8088 2395.9272 -38.5346 -1024.2912 0.0000 25848.2488 4984.1835 42273.1786 304.4617 37288.9951 42320.3788 300.5661 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 1843.6637 4742.6066 3570.7871 2364.7919 -38.8828 -1061.5336 0.0000 25855.9500 4942.0054 42219.3882 301.8852 37277.3828 42258.5369 299.8216 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 1868.5900 4769.7567 3603.9174 2361.9233 -38.7788 -1093.0863 0.0000 25883.7698 4857.4549 42213.5472 296.7204 37356.0923 42252.1157 298.8478 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 1822.6872 4663.9558 3586.5009 2461.7409 -38.1847 -1040.8388 0.0000 25855.2570 4846.9733 42158.0916 296.0801 37311.1183 42194.1435 297.9977 TMD 47000 Domain: 1 0.850054 1.2236 TMD 47000 Domain: 2 0.850054 0.913066 TMD 47000 Domain: 3 0.850054 1.60627 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 622.192, 0.0129736/step Wall: 626.397, 0.0130554/step, 0.562107 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 1829.3269 4763.6435 3579.9215 2435.3151 -37.6368 -1101.8647 0.0000 25868.8452 4861.0394 42198.5901 296.9393 37337.5507 42235.8572 297.2959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 1841.7486 4777.1982 3557.1491 2363.1137 -38.2590 -1043.8391 0.0000 25840.4805 4943.3939 42240.9859 301.9700 37297.5920 42276.7628 299.2516 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 1805.5225 4765.9032 3589.3836 2380.6592 -38.4874 -1036.4087 0.0000 25836.8819 4919.7358 42223.1900 300.5248 37303.4542 42262.2623 301.1344 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 1803.9415 4770.7333 3570.4539 2364.3637 -39.5595 -1100.0894 0.0000 25845.3675 4937.1639 42152.3748 301.5894 37215.2109 42194.2533 298.9282 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 1799.3768 4745.7591 3582.4156 2370.5051 -38.6678 -1041.9355 0.0000 25860.5253 4827.7638 42105.7424 294.9067 37277.9786 42148.0431 296.9365 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 ENERGY: 47500 1854.9264 4698.7481 3601.7544 2419.1862 -38.2880 -1048.5311 0.0000 25876.2991 4857.9264 42222.0216 296.7492 37364.0952 42263.4408 296.3650 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 1781.8800 4799.1025 3587.9827 2388.7772 -39.1593 -1082.5753 0.0000 25897.0828 4962.5453 42295.6360 303.1399 37333.0907 42338.9234 299.8275 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 1832.0628 4757.4588 3580.9776 2374.7674 -38.8596 -1019.5137 0.0000 25867.6304 4908.1992 42262.7230 299.8201 37354.5238 42299.3236 301.4820 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 1854.5787 4792.6092 3562.2050 2402.9967 -38.7018 -1070.7579 0.0000 25856.8103 4854.6452 42214.3854 296.5488 37359.7402 42253.5211 299.1064 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 1829.3310 4750.0242 3555.7001 2369.7526 -39.2760 -1042.5161 0.0000 25863.6759 4914.8090 42201.5008 300.2239 37286.6918 42243.9506 298.5611 TMD 48000 Domain: 1 0.844498 1.24776 TMD 48000 Domain: 2 0.844498 0.943192 TMD 48000 Domain: 3 0.844498 1.65251 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 635.17, 0.0129784/step Wall: 639.459, 0.0130615/step, 0.558741 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 1843.7802 4701.9301 3601.8753 2433.1098 -39.2957 -1079.2207 0.0000 25868.5347 4848.0209 42178.7346 296.1441 37330.7137 42215.8298 299.8435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 1765.4935 4744.2154 3590.6505 2411.9548 -39.9638 -1065.8171 0.0000 25870.6085 4792.3082 42069.4500 292.7409 37277.1418 42105.6952 296.5942 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 1800.7091 4753.7871 3581.9987 2360.1794 -38.9353 -1082.7742 0.0000 25878.9494 4867.9213 42121.8354 297.3597 37253.9141 42162.7748 296.1857 LDB: ============= START OF LOAD BALANCING ============== 643.46 LDB: ============== END OF LOAD BALANCING =============== 643.46 LDB: =============== DONE WITH MIGRATION ================ 643.46 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 1781.2787 4752.5729 3596.3394 2395.7349 -38.0354 -1078.6337 0.0000 25893.5708 4843.5031 42146.3307 295.8681 37302.8276 42188.8474 296.4342 LDB: ============= START OF LOAD BALANCING ============== 644.787 LDB: ============== END OF LOAD BALANCING =============== 644.787 LDB: =============== DONE WITH MIGRATION ================ 644.787 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 1797.1616 4778.2092 3559.3142 2390.9560 -38.1380 -1036.8010 0.0000 25868.1364 4871.8045 42190.6429 297.5969 37318.8384 42227.7028 297.9921 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 ENERGY: 48500 1846.5304 4777.4924 3594.3667 2407.8199 -38.9613 -1048.8201 0.0000 25866.7965 4851.5276 42256.7521 296.3583 37405.2245 42290.9151 298.6095 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 1821.0294 4828.1174 3570.5874 2367.4274 -40.0112 -1070.5312 0.0000 25857.2105 4853.5536 42187.3832 296.4821 37333.8296 42224.5723 300.8085 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 1792.6242 4777.4432 3572.4245 2387.1972 -39.6661 -1079.3251 0.0000 25871.0427 4940.1861 42221.9266 301.7741 37281.7405 42265.9482 298.9429 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 1833.2813 4797.3705 3540.3602 2284.7482 -39.8152 -1064.2268 0.0000 25870.4880 4940.3987 42162.6049 301.7870 37222.2062 42206.0521 299.8020 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 1859.7563 4838.3976 3570.4206 2375.2044 -40.1984 -1065.2851 0.0000 25860.0401 4853.1508 42251.4865 296.4575 37398.3356 42288.3433 300.9658 TMD 49000 Domain: 1 0.838942 1.21603 TMD 49000 Domain: 2 0.838942 0.927599 TMD 49000 Domain: 3 0.838942 1.59449 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 648.175, 0.0130049/step Wall: 652.545, 0.0130865/step, 0.556175 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 1796.3773 4733.8093 3579.9208 2442.5289 -39.6998 -1072.9797 0.0000 25856.5340 4917.0493 42213.5401 300.3607 37296.4907 42253.6582 300.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 1811.4303 4879.0918 3587.9653 2335.1380 -39.3748 -1089.2511 0.0000 25847.1057 4870.8482 42202.9535 297.5385 37332.1053 42244.9556 299.2260 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 1805.8865 4735.8956 3594.0706 2434.7328 -39.2534 -1080.5676 0.0000 25884.9220 4870.1139 42205.8004 297.4937 37335.6865 42242.6674 299.3097 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 1794.8544 4718.9879 3565.7186 2446.1903 -38.6171 -1045.5603 0.0000 25870.1333 4993.9185 42305.6255 305.0563 37311.7070 42346.5257 300.6060 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 1814.8319 4826.8237 3581.7220 2346.4607 -37.6752 -1069.4667 0.0000 25857.5362 4917.3535 42237.5862 300.3793 37320.2327 42279.5146 301.5542 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 ENERGY: 49500 1828.6804 4760.2719 3585.4405 2384.4495 -38.0827 -999.5250 0.0000 25859.9977 4955.6108 42336.8431 302.7163 37381.2323 42374.0227 301.6795 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 1830.5364 4777.6340 3572.9661 2424.0424 -38.7760 -1057.6736 0.0000 25862.4289 4836.5469 42207.7051 295.4432 37371.1583 42243.8857 300.4568 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 1886.2688 4657.8869 3584.9605 2404.3396 -37.0494 -1011.8370 0.0000 25829.7758 4849.6277 42163.9730 296.2423 37314.3453 42204.0033 298.3840 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 1811.4895 4771.9795 3571.7603 2430.7621 -37.5697 -1062.5519 0.0000 25827.9399 4832.6522 42146.4620 295.2053 37313.8098 42187.7497 297.7722 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 1803.3035 4774.9301 3568.9033 2446.5775 -38.9906 -1082.8018 0.0000 25824.9653 4878.8318 42175.7190 298.0262 37296.8872 42218.4468 297.8239 TMD 50000 Domain: 1 0.833386 1.19984 TMD 50000 Domain: 2 0.833386 0.920976 TMD 50000 Domain: 3 0.833386 1.5732 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 661.145, 0.0129699/step Wall: 665.597, 0.0130519/step, 0.551078 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 1816.4704 4759.3028 3573.5932 2395.4061 -38.7450 -1101.6326 0.0000 25854.4434 4956.0580 42214.8963 302.7436 37258.8382 42253.4392 298.7598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 1748.5747 4723.6859 3614.0222 2445.2168 -37.8890 -1075.7520 0.0000 25849.2225 4844.1664 42111.2476 295.9086 37267.0812 42153.8605 298.1778 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 1779.4470 4774.2929 3575.4936 2354.0898 -39.0339 -1102.7070 0.0000 25860.0779 4924.9418 42126.6020 300.8429 37201.6603 42169.3221 296.2786 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 1851.7934 4747.7114 3590.2383 2384.8321 -37.9348 -1097.6548 0.0000 25869.1182 4860.1945 42168.2982 296.8877 37308.1036 42203.4868 297.8734 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 1813.9621 4659.1812 3590.3753 2449.8794 -38.0733 -1060.3055 0.0000 25837.0108 4889.7714 42141.8014 298.6945 37252.0300 42182.0579 297.4487 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 ENERGY: 50500 1830.8306 4651.4271 3611.5537 2432.5028 -39.3006 -1074.6281 0.0000 25821.3435 4884.9561 42118.6851 298.4003 37233.7290 42166.7935 297.7892 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 1815.9112 4825.6463 3594.0729 2346.6724 -39.2594 -1047.1802 0.0000 25809.8079 4887.4734 42193.1445 298.5541 37305.6711 42231.6852 298.1988 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 1785.6902 4768.7120 3641.7025 2392.3099 -37.3723 -1034.4652 0.0000 25803.6389 4879.8312 42200.0472 298.0872 37320.2160 42238.4318 299.9971 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 1830.4235 4872.4980 3543.6781 2353.3938 -38.6459 -1095.0031 0.0000 25832.8632 4820.2266 42119.4342 294.4463 37299.2076 42157.7880 298.0843 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 1806.3633 4819.9336 3592.3108 2317.2930 -38.5556 -1072.5141 0.0000 25854.8328 4890.7957 42170.4595 298.7570 37279.6638 42209.3359 299.3919 TMD 51000 Domain: 1 0.82783 1.18622 TMD 51000 Domain: 2 0.82783 0.937039 TMD 51000 Domain: 3 0.82783 1.60936 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 674.114, 0.0129684/step Wall: 678.648, 0.0130508/step, 0.547408 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 1821.6505 4836.7198 3570.5760 2336.6408 -38.0152 -1065.7372 0.0000 25837.2779 4924.0479 42223.1606 300.7883 37299.1127 42261.6000 299.4987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 1858.9861 4846.7827 3609.0232 2394.9490 -37.8818 -1063.4004 0.0000 25822.7717 4838.4201 42269.6505 295.5576 37431.2304 42312.8521 301.2345 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 1846.0530 4702.6030 3590.2987 2374.0441 -37.5177 -1080.5277 0.0000 25823.9942 5028.4488 42247.3963 307.1656 37218.9475 42288.2383 300.7581 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 1774.5746 4882.0651 3575.1580 2350.2893 -37.3550 -1067.2299 0.0000 25815.0747 4994.2593 42286.8361 305.0772 37292.5768 42329.9010 301.8940 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 1790.9054 4746.3177 3596.1588 2432.9838 -38.1593 -1090.5889 0.0000 25830.5320 4958.0662 42226.2159 302.8663 37268.1496 42266.7328 301.2038 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 ENERGY: 51500 1803.3881 4730.5778 3605.7480 2381.8935 -38.5256 -1063.9421 0.0000 25829.2062 4946.1247 42194.4707 302.1368 37248.3460 42233.3175 299.6664 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 1850.7954 4869.2423 3566.7080 2349.6050 -38.6157 -1066.1444 0.0000 25839.0289 4813.8849 42184.5044 294.0589 37370.6195 42225.6823 298.2384 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 1820.9548 4747.5818 3571.3940 2398.5386 -37.8536 -1047.3947 0.0000 25829.9526 4871.0266 42154.2002 297.5494 37283.1735 42192.4333 298.7788 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 1805.4374 4852.5442 3568.8028 2363.7986 -38.3972 -1086.9262 0.0000 25848.3273 4898.4468 42212.0336 299.2244 37313.5869 42252.8142 299.0892 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 1830.5254 4774.3106 3560.1266 2342.0542 -37.7117 -1042.9756 0.0000 25845.6031 4889.3482 42161.2808 298.6686 37271.9326 42200.8684 298.9906 TMD 52000 Domain: 1 0.822274 1.20371 TMD 52000 Domain: 2 0.822274 0.952376 TMD 52000 Domain: 3 0.822274 1.60316 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 687.098, 0.0129848/step Wall: 691.714, 0.0130664/step, 0.544432 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 1853.4000 4773.4296 3564.9086 2402.1133 -37.6179 -1030.6373 0.0000 25848.8158 4913.1203 42287.5324 300.1207 37374.4121 42325.6087 299.2178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 1820.5033 4790.1386 3572.7652 2443.4293 -38.4953 -1075.6820 0.0000 25867.1360 4840.6123 42220.4074 295.6915 37379.7951 42262.1924 300.2263 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 1864.7570 4848.7266 3587.5710 2332.1620 -39.0558 -1095.2869 0.0000 25867.4125 4899.2828 42265.5693 299.2755 37366.2865 42303.3295 300.6735 LDB: ============= START OF LOAD BALANCING ============== 695.716 LDB: ============== END OF LOAD BALANCING =============== 695.716 LDB: =============== DONE WITH MIGRATION ================ 695.716 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 1848.0351 4810.9814 3557.8199 2390.0197 -39.1228 -1057.5119 0.0000 25847.9038 4929.0065 42287.1318 301.0912 37358.1252 42330.3269 301.4300 LDB: ============= START OF LOAD BALANCING ============== 697.041 LDB: ============== END OF LOAD BALANCING =============== 697.041 LDB: =============== DONE WITH MIGRATION ================ 697.041 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 1847.7863 4775.5741 3594.1315 2388.1033 -39.7768 -1054.5251 0.0000 25851.3559 4917.1482 42279.7975 300.3668 37362.6493 42322.2800 300.8782 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 ENERGY: 52500 1811.0613 4768.5920 3606.0377 2432.7929 -39.3817 -1092.5049 0.0000 25843.5688 4947.6705 42277.8366 302.2313 37330.1661 42318.7810 301.2919 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 1848.8827 4714.4448 3613.2624 2415.6079 -39.6789 -1047.3632 0.0000 25861.7581 4883.8068 42250.7205 298.3301 37366.9137 42292.9568 300.6806 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 1814.9022 4778.5167 3578.5290 2384.0940 -40.9095 -1091.9389 0.0000 25868.0831 4902.0982 42193.3748 299.4474 37291.2766 42237.3694 299.0493 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 1880.2441 4858.2454 3601.6132 2339.3856 -40.1180 -1114.5659 0.0000 25850.9479 4815.4724 42191.2247 294.1559 37375.7523 42225.3730 299.0620 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 1781.7824 4747.0858 3574.8302 2414.1651 -39.6557 -1113.8939 0.0000 25839.1022 4956.9071 42160.3231 302.7955 37203.4159 42202.6666 299.5975 TMD 53000 Domain: 1 0.816718 1.20477 TMD 53000 Domain: 2 0.816718 0.949297 TMD 53000 Domain: 3 0.816718 1.53862 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 700.111, 0.0130125/step Wall: 704.807, 0.0130927/step, 0.541893 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 1756.9047 4835.8935 3569.1321 2344.7618 -39.5789 -1026.1506 0.0000 25831.5247 4941.9789 42214.4662 301.8836 37272.4874 42257.0449 299.5057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 1800.6180 4779.8544 3613.3742 2420.4306 -40.3063 -1029.7754 0.0000 25827.3835 4864.1953 42235.7744 297.1321 37371.5791 42277.9819 299.0990 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 1809.5242 4852.8640 3549.3161 2339.8541 -38.6867 -1056.1074 0.0000 25818.0552 4904.8172 42179.6367 299.6135 37274.8195 42226.3452 299.8287 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 1813.1573 4845.4314 3550.1662 2353.3142 -39.2613 -1009.3998 0.0000 25819.5978 4925.0159 42258.0216 300.8474 37333.0057 42297.6794 299.1585 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 1817.4948 4781.7164 3588.4549 2410.1087 -38.0976 -1067.7932 0.0000 25816.7728 4906.4234 42215.0803 299.7117 37308.6569 42253.7069 300.2398 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 ENERGY: 53500 1878.3216 4791.7567 3602.5649 2406.1882 -37.2569 -1047.8225 0.0000 25823.3081 4860.7514 42277.8116 296.9218 37417.0602 42320.7997 299.6466 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 1823.9252 4783.0279 3604.3302 2396.0109 -37.2376 -1062.4636 0.0000 25826.0498 4873.4165 42207.0591 297.6954 37333.6426 42248.8464 299.3923 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 1852.4370 4706.3171 3605.2854 2470.6467 -38.2146 -1069.2992 0.0000 25862.6840 4922.1932 42312.0496 300.6750 37389.8564 42354.3417 301.9078 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 1899.3840 4779.0386 3595.8944 2414.7658 -38.8386 -1112.1689 0.0000 25871.0131 4894.2105 42303.2990 298.9656 37409.0885 42338.6841 302.3367 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 1796.4935 4842.3838 3571.8908 2391.1377 -38.8794 -1043.2374 0.0000 25838.1440 4922.7156 42280.6487 300.7069 37357.9331 42321.1622 301.9923 TMD 54000 Domain: 1 0.811162 1.14978 TMD 54000 Domain: 2 0.811162 0.908896 TMD 54000 Domain: 3 0.811162 1.52982 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 713.098, 0.0129873/step Wall: 717.876, 0.0130691/step, 0.537286 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 1816.1195 4772.2007 3571.4153 2428.2409 -37.6432 -1089.8195 0.0000 25846.3876 4922.7886 42229.6899 300.7113 37306.9013 42272.2030 301.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 1802.7378 4677.7538 3604.7301 2409.4623 -37.5932 -1029.9000 0.0000 25855.7704 4900.1597 42183.1209 299.3290 37282.9612 42224.4504 299.7865 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 1860.7230 4797.4137 3576.3573 2397.1792 -38.1683 -1078.1255 0.0000 25844.6400 4875.1604 42235.1798 297.8019 37360.0194 42277.3620 298.2528 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 1819.8627 4770.2417 3615.7478 2432.1909 -37.9164 -1098.8857 0.0000 25821.5354 4888.2576 42211.0341 298.6020 37322.7764 42254.4739 300.8580 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 1824.0296 4685.4645 3595.7066 2431.0490 -38.1600 -1094.0241 0.0000 25808.4765 4927.3516 42139.8938 300.9901 37212.5421 42181.5081 299.0846 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 ENERGY: 54500 1813.8911 4816.3994 3597.2718 2337.3651 -38.8227 -1038.2291 0.0000 25812.9246 4905.3148 42206.1150 299.6439 37300.8003 42241.3473 299.2376 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 1809.2540 4664.8397 3645.6942 2448.4664 -38.1528 -1080.2422 0.0000 25813.2454 4973.6186 42236.7232 303.8163 37263.1046 42281.2773 300.8581 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 1832.9260 4768.4442 3614.0272 2372.9611 -38.7316 -1062.2525 0.0000 25853.9290 4902.9889 42244.2923 299.5018 37341.3034 42289.4150 300.8832 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 1827.5088 4756.0621 3611.1721 2361.8940 -38.4016 -1110.1950 0.0000 25881.8998 4972.5539 42262.4942 303.7513 37289.9402 42308.0021 301.7136 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 1826.3174 4726.1693 3609.2114 2403.3727 -38.1543 -1068.9799 0.0000 25845.3030 4917.4785 42220.7181 300.3870 37303.2396 42261.6178 302.0841 TMD 55000 Domain: 1 0.805606 1.18093 TMD 55000 Domain: 2 0.805606 0.910303 TMD 55000 Domain: 3 0.805606 1.56044 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 726.085, 0.0129864/step Wall: 730.943, 0.0130671/step, 0.533575 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 1875.9214 4781.0967 3577.5462 2401.5701 -38.9817 -1092.9674 0.0000 25824.0563 4909.6049 42237.8465 299.9060 37328.2416 42280.2239 299.3524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 1808.1254 4748.9478 3586.8096 2431.5741 -38.6672 -1080.9159 0.0000 25840.0488 5003.4020 42299.3246 305.6356 37295.9226 42347.9089 302.4129 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 1784.6034 4718.4313 3579.2094 2401.5243 -38.3538 -1022.4413 0.0000 25825.8013 5028.5221 42277.2966 307.1701 37248.7745 42321.6937 302.8545 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 1810.0439 4675.8328 3611.9796 2433.9857 -37.4972 -1007.4992 0.0000 25827.1693 4911.5135 42225.5286 300.0226 37314.0150 42264.6537 301.8645 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 1807.5978 4785.9704 3558.2644 2349.2038 -37.7606 -1031.7143 0.0000 25850.3428 4944.2710 42226.1751 302.0236 37281.9042 42268.7407 299.9151 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 ENERGY: 55500 1829.1549 4847.7264 3564.3950 2358.6634 -37.3559 -1041.2135 0.0000 25867.4206 4863.2942 42252.0852 297.0771 37388.7909 42294.1550 299.9926 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 1761.4726 4728.4329 3611.4780 2452.1447 -36.9780 -1053.9251 0.0000 25860.7760 5037.3688 42360.7699 307.7105 37323.4011 42401.6143 301.1191 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 1872.8749 4783.4921 3581.3256 2393.0728 -37.0057 -1056.7696 0.0000 25853.2337 4950.5286 42340.7524 302.4058 37390.2238 42378.7627 304.0328 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 1798.4862 4758.1330 3607.5344 2429.4191 -38.1738 -1073.6734 0.0000 25843.0735 4898.0140 42222.8130 299.1980 37324.7989 42264.6393 301.3510 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 1802.6803 4715.2286 3632.4648 2413.3311 -38.4426 -1068.3019 0.0000 25835.9177 4931.8705 42224.7485 301.2661 37292.8780 42264.1951 300.6522 TMD 56000 Domain: 1 0.800051 1.15523 TMD 56000 Domain: 2 0.800051 0.963088 TMD 56000 Domain: 3 0.800051 1.58649 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 739.053, 0.0129687/step Wall: 743.993, 0.0130497/step, 0.529239 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 1775.1789 4772.6968 3610.5654 2399.1329 -39.4347 -1028.1703 0.0000 25819.5887 4939.7422 42249.2998 301.7469 37309.5577 42285.7923 300.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 1766.9259 4754.8902 3605.9359 2461.6923 -39.1195 -1097.6529 0.0000 25836.7320 4939.4837 42228.8876 301.7312 37289.4040 42275.1998 299.9561 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 1829.2197 4693.0896 3616.0981 2400.7892 -38.8886 -1034.6715 0.0000 25834.7624 4940.0168 42240.4156 301.7637 37300.3988 42278.7738 299.8974 LDB: ============= START OF LOAD BALANCING ============== 747.991 LDB: ============== END OF LOAD BALANCING =============== 747.992 LDB: =============== DONE WITH MIGRATION ================ 747.992 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 1866.9644 4772.9090 3634.9649 2377.7573 -38.6209 -1055.7683 0.0000 25859.4747 4909.6444 42327.3255 299.9084 37417.6811 42366.5841 301.8571 LDB: ============= START OF LOAD BALANCING ============== 749.317 LDB: ============== END OF LOAD BALANCING =============== 749.317 LDB: =============== DONE WITH MIGRATION ================ 749.317 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 1842.1321 4636.7533 3618.7721 2489.3568 -40.2798 -1082.8657 0.0000 25845.1606 4930.0606 42239.0900 301.1555 37309.0294 42281.4605 301.6012 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 ENERGY: 56500 1798.2083 4762.6121 3599.7906 2407.0882 -39.8498 -1056.3134 0.0000 25815.1092 4926.2796 42212.9246 300.9246 37286.6451 42255.5052 300.4261 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 1813.1505 4801.7009 3573.3466 2386.5464 -40.1929 -1059.6890 0.0000 25819.0501 4884.3578 42178.2703 298.3638 37293.9125 42223.0716 300.2888 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 1800.5721 4758.3567 3636.6474 2360.3366 -40.9346 -1044.8001 0.0000 25821.8218 4863.4924 42155.4923 297.0892 37291.9998 42198.4467 298.6186 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 1826.3081 4755.3508 3597.2965 2360.7732 -40.9380 -1079.5428 0.0000 25817.8789 4872.3532 42109.4798 297.6305 37237.1266 42149.8685 299.1770 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 1772.2031 4733.6513 3631.9344 2419.9602 -39.8367 -1069.4271 0.0000 25850.4822 4919.2548 42218.2223 300.4955 37298.9675 42260.5988 299.8579 TMD 57000 Domain: 1 0.794495 1.1619 TMD 57000 Domain: 2 0.794495 0.910064 TMD 57000 Domain: 3 0.794495 1.55743 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 752.059, 0.0130055/step Wall: 757.079, 0.0130864/step, 0.527092 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 1772.7183 4752.4501 3587.1290 2387.2097 -39.1961 -1043.7802 0.0000 25838.4395 4892.1824 42147.1528 298.8417 37254.9703 42187.4837 299.2363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 1750.3869 4803.4250 3594.6558 2438.3569 -39.2066 -1088.2577 0.0000 25821.9826 4827.1460 42108.4888 294.8689 37281.3429 42148.7140 298.3545 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 1848.0348 4793.7152 3597.6330 2333.5943 -39.8563 -1043.5636 0.0000 25827.6419 4866.3276 42183.5271 297.2624 37317.1995 42220.2813 297.2421 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 1829.4363 4756.0720 3596.1499 2399.7685 -38.9259 -1101.5157 0.0000 25861.9999 4837.1681 42140.1531 295.4811 37302.9851 42178.4236 298.8301 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 1774.8254 4778.0990 3636.3775 2372.7617 -39.0721 -1092.6541 0.0000 25831.2711 4855.2608 42116.8692 296.5864 37261.6085 42158.8236 297.8964 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 ENERGY: 57500 1789.8826 4763.2507 3615.9807 2395.3028 -38.0035 -1099.5038 0.0000 25823.5704 4865.2043 42115.6842 297.1938 37250.4799 42153.9001 297.7033 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 1787.7206 4706.5024 3605.5983 2414.1059 -38.5122 -1065.9201 0.0000 25799.4292 4825.7359 42034.6600 294.7828 37208.9242 42068.4058 295.6336 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 1767.3652 4832.1882 3550.6814 2298.6564 -39.3327 -1033.5765 0.0000 25830.0732 4844.0058 42050.0609 295.8988 37206.0551 42091.9190 296.3502 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 1811.3743 4776.6704 3575.6332 2352.9547 -39.3656 -1049.4926 0.0000 25836.6128 4883.2222 42147.6095 298.2944 37264.3873 42182.4533 297.6827 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 1814.2311 4832.5694 3536.8289 2346.5787 -39.5869 -1099.4051 0.0000 25877.7218 4826.1921 42095.1301 294.8107 37268.9380 42133.0907 297.8697 TMD 58000 Domain: 1 0.788939 1.13792 TMD 58000 Domain: 2 0.788939 0.934171 TMD 58000 Domain: 3 0.788939 1.52186 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 765.059, 0.0130005/step Wall: 770.164, 0.0130847/step, 0.52339 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 1751.8048 4751.8428 3585.1457 2398.2644 -38.7188 -1029.8266 0.0000 25851.4697 4850.3620 42120.3440 296.2871 37269.9819 42157.2123 296.5951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 1806.8683 4727.6786 3603.4140 2391.8383 -38.1782 -1105.6191 0.0000 25859.5174 4810.0800 42055.5993 293.8265 37245.5193 42094.0326 296.1557 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 1820.1389 4719.0229 3601.1268 2360.2432 -39.4533 -1065.1090 0.0000 25850.2858 4803.3577 42049.6129 293.4158 37246.2552 42090.0324 294.3262 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 1789.2472 4682.4898 3621.9580 2329.2672 -38.6944 -1012.3020 0.0000 25827.1626 4853.5282 42052.6566 296.4805 37199.1284 42093.1775 294.2351 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 1777.7818 4743.7799 3561.9422 2368.2182 -38.5417 -1064.3998 0.0000 25853.0871 4877.3796 42079.2473 297.9375 37201.8677 42114.8730 295.0993 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 ENERGY: 58500 1758.7028 4675.2968 3600.9604 2421.4350 -38.3879 -1059.0604 0.0000 25848.7955 4876.5044 42084.2464 297.8840 37207.7420 42125.5626 297.1031 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 1801.4409 4765.8973 3571.7466 2357.8790 -39.4626 -1036.1891 0.0000 25808.1464 4771.6881 42001.1466 291.4813 37229.4585 42034.2051 295.1202 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 1762.4634 4734.4189 3588.2529 2414.0831 -39.5113 -1053.6286 0.0000 25814.8049 4808.0377 42028.9210 293.7017 37220.8833 42065.3648 293.8573 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 1773.1996 4646.4634 3594.9947 2390.4126 -38.8523 -1030.1740 0.0000 25827.5284 4899.6757 42063.2480 299.2995 37163.5723 42100.4930 295.3230 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 1775.2675 4821.5523 3598.0204 2309.5916 -40.1704 -1081.2127 0.0000 25841.5704 4897.4678 42122.0868 299.1646 37224.6190 42162.6992 298.2264 TMD 59000 Domain: 1 0.783383 1.1353 TMD 59000 Domain: 2 0.783383 0.932268 TMD 59000 Domain: 3 0.783383 1.52953 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 778.028, 0.0129682/step Wall: 783.214, 0.0130499/step, 0.518372 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 1735.9868 4729.1138 3601.5394 2410.8277 -40.2974 -1083.4547 0.0000 25854.9106 4911.0286 42119.6548 299.9930 37208.6262 42156.7894 296.1417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 1837.2149 4730.9108 3602.0545 2396.5623 -39.2787 -1061.1277 0.0000 25850.7043 4824.0227 42141.0633 294.6782 37317.0406 42177.4139 298.7609 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 1782.8239 4781.6829 3594.2555 2359.3203 -39.4747 -1092.0128 0.0000 25872.3142 4881.9174 42140.8266 298.2147 37258.9092 42175.5605 298.9299 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 1798.2515 4730.0386 3587.9992 2380.8163 -39.3585 -1061.8876 0.0000 25882.6029 4854.3407 42132.8031 296.5301 37278.4624 42169.6022 298.4206 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 1806.7946 4796.0431 3601.5832 2354.8756 -39.2892 -1052.1526 0.0000 25853.5817 4814.7045 42136.1409 294.1089 37321.4365 42166.5913 296.8951 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 ENERGY: 59500 1817.9903 4728.9784 3641.2474 2386.3481 -40.1865 -1084.0995 0.0000 25846.1772 4895.0612 42191.5167 299.0176 37296.4554 42232.9736 298.3976 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 1755.7561 4762.6420 3595.4395 2387.1919 -38.9343 -1028.1275 0.0000 25832.9794 4871.7156 42138.6628 297.5915 37266.9472 42184.0953 300.4635 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 1844.9947 4712.8999 3637.2126 2389.6335 -38.1752 -1070.1279 0.0000 25820.1750 4961.0837 42257.6964 303.0506 37296.6126 42293.4220 301.4420 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 1802.3010 4818.8653 3612.3959 2310.4945 -38.3955 -1093.2589 0.0000 25830.8277 4989.0530 42232.2831 304.7591 37243.2301 42275.2836 301.4669 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 1831.5734 4779.8618 3596.4005 2355.2062 -40.7627 -1082.6432 0.0000 25844.7225 4903.5880 42187.9465 299.5384 37284.3584 42227.2584 300.9849 TMD 60000 Domain: 1 0.777827 1.17366 TMD 60000 Domain: 2 0.777827 0.901929 TMD 60000 Domain: 3 0.777827 1.56315 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 791.017, 0.0129894/step Wall: 796.282, 0.0130679/step, 0.515455 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 1831.5602 4697.0974 3608.2219 2373.1983 -39.6971 -1053.4084 0.0000 25844.7354 4820.8783 42082.5860 294.4861 37261.7077 42120.1987 299.0310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 1755.2442 4778.0185 3590.1303 2388.8490 -39.6269 -1107.8512 0.0000 25835.5732 4889.7474 42090.0846 298.6930 37200.3371 42132.9372 298.0852 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 1822.9742 4806.3511 3643.0472 2324.4562 -38.5277 -1071.3662 0.0000 25831.4112 4780.0807 42098.4267 291.9939 37318.3460 42136.0880 297.1312 LDB: ============= START OF LOAD BALANCING ============== 800.286 LDB: ============== END OF LOAD BALANCING =============== 800.286 LDB: =============== DONE WITH MIGRATION ================ 800.286 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 1813.4745 4770.5117 3590.8632 2383.2694 -39.4039 -1091.2807 0.0000 25811.5997 4890.9341 42129.9681 298.7655 37239.0340 42165.5875 297.8858 LDB: ============= START OF LOAD BALANCING ============== 801.613 LDB: ============== END OF LOAD BALANCING =============== 801.613 LDB: =============== DONE WITH MIGRATION ================ 801.614 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 1777.0825 4782.8515 3622.5035 2383.0907 -38.7347 -1064.7145 0.0000 25794.2811 4874.9648 42131.3249 297.7900 37256.3601 42172.0289 300.1560 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 ENERGY: 60500 1822.6030 4691.5213 3576.9901 2373.3105 -39.2382 -1051.3444 0.0000 25811.6377 4927.5765 42113.0566 301.0038 37185.4801 42152.3233 297.4833 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 1820.3166 4781.5880 3587.3309 2374.4257 -39.0732 -1074.2495 0.0000 25805.2321 4885.6881 42141.2586 298.4450 37255.5706 42183.7119 297.8548 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 1827.4769 4741.7988 3630.6108 2385.1655 -38.2076 -1070.1394 0.0000 25803.8050 4867.0639 42147.5739 297.3073 37280.5101 42186.2723 298.0909 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 1793.8583 4835.9556 3616.4745 2371.0166 -38.4443 -1052.0513 0.0000 25812.3611 4841.5819 42180.7525 295.7508 37339.1706 42219.2005 298.8596 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 1763.2527 4724.5714 3612.1002 2392.3734 -38.3182 -1067.3848 0.0000 25811.1567 4960.2760 42158.0274 303.0013 37197.7514 42204.0220 299.2774 TMD 61000 Domain: 1 0.772271 1.17684 TMD 61000 Domain: 2 0.772271 0.938242 TMD 61000 Domain: 3 0.772271 1.52131 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 804.03, 0.0130134/step Wall: 809.371, 0.0130894/step, 0.512668 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 1821.8451 4818.8016 3605.1998 2378.2244 -38.9358 -1072.8012 0.0000 25804.5700 4883.1712 42200.0751 298.2913 37316.9040 42244.9121 300.4796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 1786.8995 4841.5733 3604.7311 2362.3891 -40.2828 -1084.3875 0.0000 25818.5141 4877.1166 42166.5533 297.9214 37289.4367 42212.6771 300.0267 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 1824.7222 4721.8979 3603.3881 2375.2955 -39.4680 -1073.3070 0.0000 25816.1029 4923.9645 42152.5962 300.7832 37228.6317 42194.5243 299.3792 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 1818.8985 4759.8686 3620.0527 2329.0260 -40.8851 -1076.1792 0.0000 25841.9669 4856.1162 42108.8646 296.6386 37252.7484 42147.5778 298.6559 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 1804.1024 4774.1801 3617.2260 2365.1642 -39.4622 -1062.3334 0.0000 25835.1145 4934.1553 42228.1470 301.4057 37293.9917 42267.3475 298.1704 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 ENERGY: 61500 1815.9277 4824.0870 3622.5045 2386.3873 -39.7051 -1098.8050 0.0000 25843.6873 4973.3722 42327.4559 303.8013 37354.0837 42371.5322 301.9022 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 1830.1661 4696.8755 3636.9078 2405.0530 -39.9707 -1079.9998 0.0000 25854.9558 5043.4702 42347.4579 308.0832 37303.9877 42386.2213 305.9870 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 1842.1302 4818.6673 3599.9145 2352.1366 -39.8646 -1099.2801 0.0000 25838.5841 4977.9467 42290.2346 304.0807 37312.2879 42334.1699 302.1285 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 1827.5682 4702.7783 3613.6431 2401.5631 -38.9575 -1050.3257 0.0000 25831.2957 4939.2108 42226.7760 301.7145 37287.5652 42273.7776 301.4673 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 1869.6356 4755.9125 3600.1420 2382.4152 -39.7039 -1070.4077 0.0000 25848.8365 4917.1638 42263.9939 300.3677 37346.8301 42302.6427 301.6931 TMD 62000 Domain: 1 0.766715 1.17162 TMD 62000 Domain: 2 0.766715 0.912635 TMD 62000 Domain: 3 0.766715 1.54531 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 817.021, 0.0129905/step Wall: 822.438, 0.0130662/step, 0.50813 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 1827.0890 4819.0064 3613.4418 2341.0902 -39.1637 -1077.3323 0.0000 25841.4479 4848.2757 42173.8550 296.1597 37325.5793 42214.5760 300.4857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 1784.7129 4763.1261 3584.9393 2367.6211 -38.7987 -1098.4811 0.0000 25828.8467 4925.6123 42117.5786 300.8838 37191.9663 42158.7685 298.0634 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 1834.4563 4633.7711 3591.0388 2452.4566 -39.8059 -1084.1746 0.0000 25823.2806 4904.3203 42115.3432 299.5832 37211.0229 42156.0504 298.5639 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 1818.3927 4746.4036 3647.4336 2428.2314 -39.7299 -1080.6497 0.0000 25833.9320 4851.1654 42205.1790 296.3362 37354.0136 42245.0334 299.4642 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 1841.5199 4825.4407 3654.4379 2325.8732 -39.8066 -1104.6947 0.0000 25803.1287 4873.3068 42179.2060 297.6887 37305.8992 42220.3633 299.9095 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 ENERGY: 62500 1843.6843 4775.4611 3604.5628 2325.9439 -39.2313 -1058.1302 0.0000 25817.2010 4851.3585 42120.8500 296.3480 37269.4915 42160.7011 299.1020 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 1804.8020 4762.4872 3597.9023 2389.0789 -38.9582 -1034.0356 0.0000 25800.3421 4933.8277 42215.4464 301.3857 37281.6187 42262.5766 299.9283 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 1884.3273 4767.9846 3560.7725 2343.9976 -38.4094 -1037.1826 0.0000 25801.5913 4915.9994 42199.0808 300.2966 37283.0814 42243.1500 299.5961 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 1879.2113 4724.6272 3596.7762 2379.4508 -38.0985 -1084.7857 0.0000 25835.4529 4878.2565 42170.8907 297.9911 37292.6342 42208.2389 299.4966 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 1766.4025 4756.3491 3583.8597 2352.3910 -38.4137 -1077.5662 0.0000 25836.1127 4946.0111 42125.1461 302.1299 37179.1350 42167.0699 299.7121 TMD 63000 Domain: 1 0.761159 1.16848 TMD 63000 Domain: 2 0.761159 0.937355 TMD 63000 Domain: 3 0.761159 1.51572 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 830.009, 0.0129878/step Wall: 835.498, 0.0130599/step, 0.504259 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 1825.9857 4797.2090 3616.3777 2375.4421 -38.9316 -1115.0474 0.0000 25842.4419 4879.6398 42183.1173 298.0756 37303.4775 42219.3434 299.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 1787.4858 4800.4062 3625.6651 2369.6419 -38.0042 -1116.6263 0.0000 25837.9372 4895.2818 42161.7875 299.0311 37266.5057 42200.1607 300.0564 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 1792.3500 4815.6991 3657.2384 2370.8240 -37.9417 -1056.0018 0.0000 25810.0465 4835.3282 42187.5426 295.3688 37352.2144 42229.2552 299.8654 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 1880.4804 4748.9754 3588.8676 2366.2055 -39.9079 -1048.7796 0.0000 25819.6138 4870.8423 42186.2975 297.5382 37315.4552 42220.3966 299.4922 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 1807.4008 4812.6819 3593.8693 2394.4994 -39.6790 -1094.4812 0.0000 25825.0820 4875.6235 42174.9966 297.8302 37299.3731 42220.1260 299.6480 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 ENERGY: 63500 1848.6416 4690.8405 3615.4189 2413.6565 -38.7683 -1059.4641 0.0000 25826.2215 4906.8594 42203.4060 299.7383 37296.5466 42244.4780 299.1663 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 1839.3547 4738.7411 3640.2744 2411.7087 -38.8876 -1089.9375 0.0000 25810.2108 4959.6028 42271.0673 302.9601 37311.4645 42315.7450 301.3555 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 1796.2529 4755.4182 3641.1134 2415.3925 -38.9697 -1099.7229 0.0000 25822.3160 5005.8794 42297.6797 305.7870 37291.8004 42342.5771 304.2866 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 1779.3505 4703.8774 3619.3941 2412.8557 -39.1231 -1089.4994 0.0000 25804.7983 5057.4759 42249.1295 308.9388 37191.6536 42292.6266 302.4035 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 1847.6934 4708.6565 3626.8311 2440.0349 -39.4787 -1077.5914 0.0000 25816.6382 4941.5934 42264.3776 301.8600 37322.7842 42307.5149 302.2965 TMD 64000 Domain: 1 0.755603 1.16524 TMD 64000 Domain: 2 0.755603 0.92812 TMD 64000 Domain: 3 0.755603 1.55381 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 843.013, 0.0130041/step Wall: 848.572, 0.0130744/step, 0.501185 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 1831.5314 4752.2535 3593.5143 2418.5542 -39.1288 -1133.5974 0.0000 25814.0140 4943.4318 42180.5730 301.9723 37237.1412 42222.6736 301.5484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 1754.2476 4740.7465 3601.3417 2367.2025 -39.4361 -1065.9414 0.0000 25794.0876 4988.6907 42140.9391 304.7370 37152.2485 42183.9866 299.8717 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 1831.9975 4772.0269 3598.4409 2367.8771 -38.7013 -1060.9747 0.0000 25791.8761 4984.5206 42247.0631 304.4823 37262.5425 42285.5361 302.5110 LDB: ============= START OF LOAD BALANCING ============== 852.579 LDB: ============== END OF LOAD BALANCING =============== 852.579 LDB: =============== DONE WITH MIGRATION ================ 852.579 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 1806.8029 4840.1195 3595.1993 2397.8580 -38.5649 -1095.0830 0.0000 25811.0705 4951.2119 42268.6142 302.4476 37317.4024 42311.2244 303.3341 LDB: ============= START OF LOAD BALANCING ============== 853.909 LDB: ============== END OF LOAD BALANCING =============== 853.909 LDB: =============== DONE WITH MIGRATION ================ 853.909 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 1825.4306 4772.7761 3628.2342 2395.9578 -38.5577 -1086.6254 0.0000 25802.6164 4983.2498 42283.0818 304.4046 37299.8321 42321.9656 302.1240 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 ENERGY: 64500 1813.4899 4818.8820 3613.3751 2369.3222 -38.7952 -1064.7924 0.0000 25802.7418 4942.9259 42257.1492 301.9414 37314.2233 42298.7761 302.4777 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 1833.7337 4760.5484 3625.7332 2374.7745 -38.3136 -1036.4735 0.0000 25810.2588 4942.2265 42272.4881 301.8987 37330.2616 42320.1612 301.8852 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 1875.1099 4790.9058 3591.8879 2381.7788 -37.9799 -1094.6659 0.0000 25841.1876 4921.9939 42270.2181 300.6628 37348.2242 42304.7446 301.7297 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 1800.0944 4735.0666 3595.1031 2437.5511 -39.2381 -1062.1759 0.0000 25847.3928 5024.4209 42338.2150 306.9196 37313.7941 42374.8507 302.9060 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 1812.7265 4821.3553 3624.2739 2350.7347 -38.8814 -1057.4232 0.0000 25866.6049 4982.7135 42362.1042 304.3719 37379.3908 42402.6791 302.8466 TMD 65000 Domain: 1 0.750047 1.14509 TMD 65000 Domain: 2 0.750047 0.929441 TMD 65000 Domain: 3 0.750047 1.5332 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 856.026, 0.0130131/step Wall: 861.657, 0.0130849/step, 0.497955 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 1847.6356 4728.6611 3607.6007 2453.5639 -39.8101 -1079.2286 0.0000 25852.8926 4972.3825 42343.6977 303.7408 37371.3151 42382.1671 304.4864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 1868.2715 4763.1988 3625.5814 2397.0778 -38.6287 -1108.2492 0.0000 25851.6291 4890.3953 42249.2761 298.7326 37358.8808 42294.5121 302.1613 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 1787.6553 4772.7462 3569.5927 2400.3209 -38.4282 -1062.4992 0.0000 25830.8561 5029.3248 42289.5685 307.2191 37260.2438 42326.9061 302.8882 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 1771.9476 4698.9946 3617.1805 2426.9875 -38.4639 -1091.7709 0.0000 25824.8181 4962.3126 42172.0061 303.1257 37209.6935 42214.0283 302.2097 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 1804.3532 4746.2117 3613.2319 2324.2032 -38.4375 -1092.6437 0.0000 25843.5914 4870.2297 42070.7398 297.5007 37200.5101 42112.1685 300.0728 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 ENERGY: 65500 1818.7507 4725.1133 3591.4195 2403.3786 -38.9422 -1112.9805 0.0000 25825.5609 4842.1362 42054.4365 295.7846 37212.3004 42093.2733 296.2222 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 1791.1451 4739.4085 3584.1311 2398.5280 -39.5812 -1083.8478 0.0000 25842.7766 4890.6595 42123.2198 298.7487 37232.5603 42161.2783 298.1759 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 1783.5115 4711.2763 3596.0709 2373.7193 -39.5734 -1091.7292 0.0000 25834.3583 4939.1251 42106.7589 301.7093 37167.6337 42147.2100 298.0521 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 1824.6587 4687.0805 3557.8059 2396.7893 -38.9813 -1099.9037 0.0000 25851.6120 4880.7669 42059.8283 298.1444 37179.0615 42096.3004 298.0565 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 1784.3389 4655.0107 3592.9163 2431.6895 -38.9609 -1059.0874 0.0000 25833.1777 4826.7339 42025.8187 294.8438 37199.0848 42062.7965 296.2336 TMD 66000 Domain: 1 0.744492 1.12773 TMD 66000 Domain: 2 0.744492 0.862925 TMD 66000 Domain: 3 0.744492 1.50941 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 869.013, 0.0129877/step Wall: 874.718, 0.0130612/step, 0.493424 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 1789.6575 4848.2544 3590.2313 2347.4295 -39.5099 -1067.0004 0.0000 25826.3383 4854.2625 42149.6631 296.5254 37295.4006 42185.3362 297.8484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 1833.8423 4720.5016 3606.8697 2448.4720 -38.5179 -1087.7265 0.0000 25830.8304 4879.8274 42194.0990 298.0870 37314.2716 42238.7438 299.1851 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 1822.9684 4681.6923 3594.5098 2430.8599 -38.4978 -1041.7534 0.0000 25839.8349 4849.5807 42139.1948 296.2394 37289.6141 42181.0413 298.3450 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 1822.1370 4698.2517 3611.6253 2438.0054 -38.1677 -1092.0144 0.0000 25850.7322 4866.9092 42157.4787 297.2979 37290.5696 42192.1369 298.9373 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 1779.8064 4800.7649 3622.4254 2376.0002 -39.0925 -1097.5975 0.0000 25850.9283 4873.3324 42166.5677 297.6903 37293.2353 42207.5235 299.7328 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 ENERGY: 66500 1801.5656 4750.2812 3597.3247 2405.1648 -38.4986 -1111.7684 0.0000 25836.1475 4905.5064 42145.7232 299.6556 37240.2168 42189.7362 300.2956 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 1792.2293 4842.5297 3563.3627 2321.2331 -37.3334 -1063.2871 0.0000 25848.2093 4901.8529 42168.7965 299.4325 37266.9436 42206.1484 299.0674 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 1802.1868 4748.2596 3588.3428 2403.8047 -37.1089 -1088.4175 0.0000 25846.3391 4933.0167 42196.4234 301.3361 37263.4067 42239.4522 299.7593 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 1776.3338 4778.5873 3619.1442 2407.2644 -38.4269 -1105.4873 0.0000 25835.3763 4885.7887 42158.5805 298.4512 37272.7918 42199.8816 300.5415 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 1755.1865 4786.3923 3596.1149 2410.7953 -38.8194 -1074.9986 0.0000 25814.6221 4863.6634 42112.9566 297.0996 37249.2932 42154.5903 298.0219 TMD 67000 Domain: 1 0.738936 1.13046 TMD 67000 Domain: 2 0.738936 0.882269 TMD 67000 Domain: 3 0.738936 1.53505 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 882.008, 0.0129948/step Wall: 887.797, 0.0130793/step, 0.490472 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 1801.5144 4802.0189 3606.2916 2346.0715 -38.2156 -1107.5541 0.0000 25813.8003 4903.7004 42127.6275 299.5453 37223.9271 42167.0394 298.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 1808.7359 4821.0537 3619.5013 2310.3606 -39.5356 -1056.4721 0.0000 25793.2475 4809.9060 42066.7973 293.8158 37256.8913 42108.1976 297.8178 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 1756.6471 4752.8593 3601.8229 2414.1234 -39.6916 -1085.2430 0.0000 25797.3137 4916.1319 42113.9637 300.3047 37197.8318 42154.2924 298.4237 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 1791.6013 4792.9309 3601.5793 2387.7694 -39.3880 -1027.8242 0.0000 25771.4857 4861.3492 42139.5036 296.9583 37278.1544 42176.6377 298.6687 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 1788.9962 4742.7632 3631.2018 2376.1690 -38.7835 -1057.2269 0.0000 25785.6658 4871.7531 42100.5388 297.5938 37228.7857 42139.3168 297.1748 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 ENERGY: 67500 1759.5973 4673.0498 3576.2036 2428.7185 -38.9933 -1032.8664 0.0000 25806.8940 4879.0662 42051.6698 298.0405 37172.6036 42094.4980 297.5851 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 1754.9795 4812.9602 3611.6971 2360.0407 -40.4190 -1076.9189 0.0000 25865.7080 4867.1273 42155.1748 297.3112 37288.0476 42196.4907 297.7379 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 1836.0172 4764.9342 3621.6611 2401.0141 -40.0248 -1058.8510 0.0000 25853.0768 4842.1259 42219.9537 295.7840 37377.8277 42256.0275 298.8246 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 1803.5845 4768.6968 3633.2680 2358.4716 -39.7441 -1084.4067 0.0000 25842.8125 4931.7321 42214.4146 301.2576 37282.6826 42260.0200 301.0815 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 1753.4518 4805.5961 3558.2393 2346.7957 -38.8313 -1062.2290 0.0000 25834.4947 4905.3078 42102.8251 299.6435 37197.5173 42149.2461 299.0697 TMD 68000 Domain: 1 0.73338 1.17381 TMD 68000 Domain: 2 0.73338 0.888237 TMD 68000 Domain: 3 0.73338 1.55984 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 895, 0.0129913/step Wall: 900.873, 0.013076/step, 0.486719 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 1765.9616 4691.0434 3607.3149 2376.7348 -38.5329 -1002.0202 0.0000 25829.6145 4790.4990 42020.6150 292.6303 37230.1160 42059.2128 296.5911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 1768.4000 4727.7422 3584.8525 2388.4724 -39.1114 -1056.7292 0.0000 25836.3591 4824.1026 42034.0882 294.6830 37209.9856 42079.7027 295.8850 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 1725.9366 4694.8363 3589.0467 2414.7917 -38.9307 -1075.1576 0.0000 25795.1204 4863.6165 41969.2599 297.0968 37105.6433 42010.8117 294.5399 LDB: ============= START OF LOAD BALANCING ============== 904.877 LDB: ============== END OF LOAD BALANCING =============== 904.877 LDB: =============== DONE WITH MIGRATION ================ 904.877 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 1789.9844 4751.2627 3580.3366 2343.4385 -39.2282 -1095.1996 0.0000 25808.5316 4867.6263 42006.7522 297.3417 37139.1259 42045.1759 294.1224 LDB: ============= START OF LOAD BALANCING ============== 906.207 LDB: ============== END OF LOAD BALANCING =============== 906.207 LDB: =============== DONE WITH MIGRATION ================ 906.207 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 1791.8158 4742.7516 3602.8454 2408.9202 -39.7011 -1097.7147 0.0000 25798.4198 4824.0356 42031.3725 294.6789 37207.3369 42070.5017 296.5616 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 ENERGY: 68500 1765.7165 4778.2981 3572.6242 2337.0355 -38.2856 -1021.4552 0.0000 25803.8583 4891.5306 42089.3224 298.8019 37197.7918 42127.5568 296.1040 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 1772.6897 4943.2370 3553.0715 2298.4459 -37.9662 -1138.7641 0.0000 25814.1926 4918.1394 42123.0458 300.4273 37204.9064 42162.8647 298.7978 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 1828.2989 4784.9013 3558.7070 2390.7502 -37.9997 -1059.8233 0.0000 25805.5304 4819.1146 42089.4795 294.3783 37270.3649 42130.0517 297.2358 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 1857.3703 4862.3285 3588.7443 2341.6600 -36.9639 -1163.1796 0.0000 25841.3336 4806.4979 42097.7912 293.6076 37291.2933 42134.2607 298.4320 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 1816.4960 4798.7935 3586.7718 2365.8333 -38.4666 -1138.4164 0.0000 25834.7639 4873.3675 42099.1430 297.6924 37225.7755 42137.4327 299.0969 TMD 69000 Domain: 1 0.727824 1.14301 TMD 69000 Domain: 2 0.727824 0.865954 TMD 69000 Domain: 3 0.727824 1.54929 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 908.021, 0.0130218/step Wall: 913.979, 0.0131052/step, 0.484164 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 1795.1639 4726.5105 3617.5581 2431.1168 -39.0658 -1067.5083 0.0000 25810.1395 4872.6621 42146.5768 297.6493 37273.9147 42186.8141 298.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 1801.3565 4832.3844 3617.8936 2365.3673 -39.4425 -1107.0740 0.0000 25826.0460 4832.2561 42128.7873 295.1811 37296.5312 42168.7248 300.0040 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 1730.0438 4790.1247 3619.2231 2380.2427 -39.2829 -1048.8993 0.0000 25812.2716 4882.9922 42126.7160 298.2803 37243.7238 42165.5258 298.8631 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 1747.6909 4760.9267 3612.2011 2354.4253 -39.7943 -1069.1690 0.0000 25820.0104 4907.9457 42094.2368 299.8046 37186.2911 42132.8715 298.3812 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 1737.7075 4833.8151 3581.6870 2346.8132 -39.0896 -1056.5301 0.0000 25816.2683 4896.7877 42117.4592 299.1230 37220.6714 42158.9646 297.3017 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 ENERGY: 69500 1823.3066 4775.4646 3604.1710 2387.6358 -39.0601 -1093.9591 0.0000 25836.0110 4848.8554 42142.4252 296.1951 37293.5698 42175.9784 298.3277 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 1834.1638 4763.6483 3579.4956 2374.5988 -38.0445 -1076.5103 0.0000 25816.9106 4882.8970 42137.1594 298.2745 37254.2623 42178.1434 299.2611 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 1766.7798 4754.7880 3638.9495 2355.8519 -37.2813 -1072.7230 0.0000 25814.2955 4859.0752 42079.7357 296.8194 37220.6605 42113.6642 297.4150 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 1757.8111 4812.7668 3657.2537 2341.4332 -35.7081 -1093.8105 0.0000 25822.4410 4856.5174 42118.7048 296.6631 37262.1874 42156.2257 298.4064 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 1743.9848 4709.9840 3572.8293 2438.3889 -37.6565 -1107.1700 0.0000 25846.2330 4920.3716 42086.9651 300.5637 37166.5934 42125.8038 297.1774 TMD 70000 Domain: 1 0.722268 1.16523 TMD 70000 Domain: 2 0.722268 0.869396 TMD 70000 Domain: 3 0.722268 1.48653 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 921.029, 0.0130077/step Wall: 927.071, 0.0130922/step, 0.480048 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 1760.5761 4814.6525 3596.6772 2313.8800 -38.7758 -1058.3067 0.0000 25833.8127 4877.0491 42099.5652 297.9173 37222.5160 42138.1145 297.8597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 1833.6889 4631.0368 3617.9991 2440.2616 -39.2016 -1122.3662 0.0000 25845.3604 4879.3884 42086.1675 298.0602 37206.7791 42128.1695 296.2175 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 1751.9852 4701.8965 3652.2636 2359.4792 -38.5192 -1055.7312 0.0000 25827.1088 4963.7249 42162.2078 303.2119 37198.4829 42205.4984 299.5451 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 1798.4400 4799.3114 3610.3550 2324.3103 -38.4775 -1064.5305 0.0000 25836.1302 4901.1563 42166.6952 299.3899 37265.5389 42201.9841 299.7606 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 1759.6922 4713.1497 3636.0975 2388.3312 -38.1907 -1091.6579 0.0000 25866.3280 4930.1924 42163.9424 301.1636 37233.7500 42208.9887 298.8954 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 ENERGY: 70500 1797.2954 4719.4995 3614.4253 2379.3456 -38.6245 -1081.2729 0.0000 25869.0880 4895.4729 42155.2293 299.0427 37259.7564 42198.2240 298.3780 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 1750.0116 4703.4684 3584.2510 2392.6594 -38.5898 -1068.3931 0.0000 25835.3051 5038.1057 42196.8184 307.7555 37158.7127 42242.2446 299.1145 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 1775.8040 4715.6631 3641.8163 2416.8668 -38.7643 -1045.7664 0.0000 25839.2938 4907.6982 42212.6116 299.7895 37304.9134 42250.6385 300.9253 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 1834.0610 4737.7577 3577.6666 2348.3560 -39.3758 -1092.8108 0.0000 25836.4007 4958.7219 42160.7773 302.9063 37202.0554 42198.2075 300.9477 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 1814.7045 4771.1302 3596.1846 2390.2263 -40.5076 -1118.4992 0.0000 25831.3777 4963.0178 42207.6343 303.1687 37244.6165 42252.1309 300.8710 TMD 71000 Domain: 1 0.716712 1.13059 TMD 71000 Domain: 2 0.716712 0.868336 TMD 71000 Domain: 3 0.716712 1.53108 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 934.007, 0.0129776/step Wall: 940.132, 0.0130616/step, 0.475297 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 1794.8728 4892.4118 3624.7629 2328.7425 -39.0780 -1045.8070 0.0000 25813.8252 4853.2068 42222.9371 296.4609 37369.7303 42262.4565 301.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 1820.3577 4776.9824 3650.4160 2404.0034 -38.6659 -1099.2612 0.0000 25830.1962 4882.0709 42226.0994 298.2241 37344.0285 42270.7815 301.3295 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 1804.9952 4746.5792 3592.7885 2434.4427 -39.8979 -1052.2372 0.0000 25807.1397 4970.8260 42264.6362 303.6457 37293.8102 42302.6787 302.0736 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 1798.5255 4748.0383 3665.7824 2413.2499 -39.3225 -1106.3619 0.0000 25825.3373 4872.9248 42178.1736 297.6654 37305.2489 42218.9682 300.6389 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 1776.2487 4796.2341 3602.0592 2415.2095 -39.6226 -1077.3160 0.0000 25812.7554 4931.8587 42217.4270 301.2654 37285.5683 42255.0536 299.6550 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 ENERGY: 71500 1790.6238 4708.7838 3585.9963 2447.4202 -39.7292 -1057.2166 0.0000 25803.9640 4952.0024 42191.8448 302.4959 37239.8423 42232.7699 301.7850 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 1813.0356 4802.4410 3595.3905 2347.3598 -38.4229 -1072.7476 0.0000 25842.8468 4934.3741 42224.2774 301.4190 37289.9032 42266.5473 301.5858 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 1796.7281 4736.9741 3597.3959 2366.6760 -37.7995 -1036.5642 0.0000 25837.6104 4891.9394 42152.9603 298.8269 37261.0208 42194.3560 300.2691 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 1780.8485 4774.3397 3603.9234 2371.7088 -38.2277 -1091.7388 0.0000 25865.1600 4891.8049 42157.8189 298.8187 37266.0140 42195.3909 298.3936 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 1796.0252 4825.6208 3591.7508 2346.0495 -37.7932 -1080.1012 0.0000 25855.7771 4804.2189 42101.5481 293.4684 37297.3291 42138.3015 297.5117 TMD 72000 Domain: 1 0.711156 1.1123 TMD 72000 Domain: 2 0.711156 0.86998 TMD 72000 Domain: 3 0.711156 1.51251 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 947, 0.0129933/step Wall: 953.21, 0.0130771/step, 0.47223 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 1814.6771 4708.7576 3624.4153 2386.9247 -37.9527 -1080.1127 0.0000 25850.3105 4817.3071 42084.3269 294.2679 37267.0198 42120.8808 298.2276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 1805.2675 4821.2769 3580.8343 2380.7081 -38.1290 -1070.3350 0.0000 25847.7966 4818.6702 42146.0895 294.3512 37327.4193 42185.7891 296.7412 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 1801.9546 4862.8704 3582.6934 2370.1583 -37.6552 -1072.4635 0.0000 25828.2896 4878.8069 42214.6545 298.0247 37335.8476 42254.9775 299.7900 LDB: ============= START OF LOAD BALANCING ============== 957.217 LDB: ============== END OF LOAD BALANCING =============== 957.217 LDB: =============== DONE WITH MIGRATION ================ 957.217 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 1801.2227 4775.5866 3578.0887 2406.1442 -36.6296 -1110.2371 0.0000 25825.8443 4942.1414 42182.1611 301.8935 37240.0197 42223.8458 301.5771 LDB: ============= START OF LOAD BALANCING ============== 958.546 LDB: ============== END OF LOAD BALANCING =============== 958.547 LDB: =============== DONE WITH MIGRATION ================ 958.547 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 1771.1603 4816.1348 3578.8554 2362.0849 -36.2786 -1087.5566 0.0000 25829.8982 4915.9886 42150.2871 300.2959 37234.2985 42190.7901 299.8214 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 ENERGY: 72500 1772.9510 4823.9723 3563.4394 2350.1368 -37.5712 -1040.8577 0.0000 25806.1977 4903.8464 42142.1147 299.5542 37238.2683 42183.7470 299.2409 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 1837.6942 4769.5387 3585.0351 2383.8404 -36.9777 -1071.1336 0.0000 25823.1010 4864.6841 42155.7822 297.1620 37291.0981 42195.5959 299.2239 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 1833.7395 4867.1336 3586.2270 2286.1421 -38.9242 -1062.8628 0.0000 25808.4759 4912.9970 42192.9283 300.1132 37279.9313 42233.4011 300.6937 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 1799.9999 4806.3549 3579.5613 2389.3104 -38.1932 -1071.8957 0.0000 25822.8874 4894.8906 42182.9156 299.0072 37288.0251 42218.0371 301.4374 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 1754.0154 4738.7029 3599.8801 2387.4784 -38.7611 -1065.5666 0.0000 25826.1864 4904.1910 42106.1264 299.5753 37201.9353 42149.3405 299.4580 TMD 73000 Domain: 1 0.7056 1.15904 TMD 73000 Domain: 2 0.7056 0.893776 TMD 73000 Domain: 3 0.7056 1.52192 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 960.043, 0.0130433/step Wall: 966.338, 0.0131282/step, 0.470426 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 1881.6093 4815.5743 3580.5605 2301.3311 -38.3858 -1027.4602 0.0000 25808.8481 4875.4502 42197.5274 297.8196 37322.0772 42239.6841 299.6320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 1866.4847 4804.0751 3574.2127 2318.6471 -39.3541 -1096.3626 0.0000 25820.5194 4921.4743 42169.6967 300.6310 37248.2223 42209.4781 300.9169 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 1796.3534 4794.4119 3599.8550 2339.9663 -38.4796 -1068.3976 0.0000 25820.1771 4898.6607 42142.5472 299.2375 37243.8864 42181.3724 298.4120 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 1851.4050 4793.3064 3621.5736 2346.0565 -38.9989 -1086.3943 0.0000 25820.1503 4878.0185 42185.1170 297.9765 37307.0986 42223.8229 299.0246 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 1808.4403 4741.7077 3612.1367 2405.8070 -38.1768 -1079.4435 0.0000 25834.3567 4940.2456 42225.0737 301.7777 37284.8281 42264.9853 300.6108 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 ENERGY: 73500 1849.3179 4747.7936 3601.0252 2350.9258 -37.7368 -1101.7515 0.0000 25852.1433 4909.1890 42170.9066 299.8806 37261.7176 42218.1942 301.1810 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 1790.0746 4787.2077 3614.4989 2398.3115 -38.3351 -1109.5136 0.0000 25844.5694 4885.6339 42172.4473 298.4417 37286.8134 42217.4586 300.9103 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 1844.1634 4779.0499 3597.9971 2345.5981 -37.9470 -1057.2354 0.0000 25836.1663 4832.5778 42140.3702 295.2007 37307.7925 42182.7078 298.9529 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 1773.0995 4743.4420 3585.3052 2438.4036 -37.6356 -1076.2653 0.0000 25833.2834 4866.1167 42125.7495 297.2495 37259.6327 42164.0724 298.4697 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 1737.0344 4852.7527 3577.6321 2300.8649 -37.9480 -1083.2240 0.0000 25840.9117 4858.8813 42046.9052 296.8075 37188.0239 42090.2593 297.0462 TMD 74000 Domain: 1 0.700044 1.08643 TMD 74000 Domain: 2 0.700044 0.857211 TMD 74000 Domain: 3 0.700044 1.51946 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 973.057, 0.0130133/step Wall: 979.437, 0.013099/step, 0.465742 hours remaining, 93.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 1831.3377 4734.5554 3574.3618 2398.0750 -37.3952 -1076.1201 0.0000 25831.4848 4879.1386 42135.4382 298.0449 37256.2995 42174.9467 296.1838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 1757.1387 4803.1120 3527.0978 2403.8681 -37.8205 -1070.3801 0.0000 25843.3302 4900.2922 42126.6384 299.3371 37226.3462 42169.6394 297.2783 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 1718.4726 4737.7685 3617.6669 2423.7272 -38.6949 -1050.6243 0.0000 25825.7878 4977.5063 42211.6101 304.0538 37234.1038 42255.0305 298.6883 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 1788.9708 4770.6990 3624.0582 2394.1117 -38.9131 -1130.0875 0.0000 25842.6785 4950.9124 42202.4302 302.4293 37251.5177 42247.7097 300.4043 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 1801.6041 4750.3125 3617.4125 2375.5679 -38.8788 -1101.2396 0.0000 25858.8795 4898.1512 42161.8092 299.2063 37263.6581 42204.5812 300.3979 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 ENERGY: 74500 1783.6542 4808.1713 3545.7267 2347.6485 -39.3943 -1045.3185 0.0000 25860.5451 4896.4465 42157.4796 299.1022 37261.0331 42194.8820 299.6611 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 1832.2396 4639.0123 3602.5063 2470.8479 -39.8107 -1070.6264 0.0000 25841.7004 4828.2605 42104.1300 294.9370 37275.8694 42146.5718 298.0925 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 1817.8304 4815.2486 3583.4276 2347.4320 -39.9873 -1091.9948 0.0000 25820.2137 4819.1752 42071.3452 294.3820 37252.1700 42109.0800 296.6295 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 1777.4162 4765.8181 3582.2935 2389.1197 -39.3262 -1100.5771 0.0000 25848.6438 4843.4880 42066.8760 295.8672 37223.3881 42110.8171 296.6504 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 1764.1609 4731.9233 3623.4269 2404.7902 -38.9132 -1112.4506 0.0000 25857.5687 4895.0731 42125.5793 299.0183 37230.5062 42166.7599 296.0199 TMD 75000 Domain: 1 0.694488 1.11226 TMD 75000 Domain: 2 0.694488 0.84521 TMD 75000 Domain: 3 0.694488 1.49625 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 986.055, 0.0129987/step Wall: 992.518, 0.0130816/step, 0.461491 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 1795.7067 4699.3231 3605.5014 2375.3453 -39.4617 -1083.9208 0.0000 25849.9462 4959.9702 42162.4103 302.9826 37202.4401 42202.7844 298.5038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 1803.4117 4741.4221 3607.8212 2424.3098 -39.1977 -1069.1305 0.0000 25870.2378 4879.1196 42217.9941 298.0438 37338.8745 42255.2459 300.9082 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 1808.2370 4811.1865 3596.7969 2326.0177 -38.6155 -1062.4616 0.0000 25874.1257 4855.1173 42170.4040 296.5776 37315.2867 42212.1743 299.4663 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 1798.9873 4842.3775 3623.3710 2361.4150 -38.6824 -1086.1340 0.0000 25882.3976 4822.3344 42206.0664 294.5750 37383.7320 42244.4924 299.9083 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 1794.8629 4776.4766 3630.3808 2371.1366 -39.0876 -1090.1556 0.0000 25878.5314 4849.5355 42171.6805 296.2366 37322.1450 42208.6156 297.1904 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 ENERGY: 75500 1701.4976 4781.5927 3627.6619 2390.7021 -38.3289 -1035.9975 0.0000 25844.1619 4958.6713 42229.9611 302.9032 37271.2898 42271.8169 299.7004 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 1807.8720 4830.3672 3572.5612 2411.4311 -38.7523 -1133.9959 0.0000 25856.4339 4940.9378 42246.8550 301.8200 37305.9172 42283.6958 301.2203 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 1759.2581 4747.3192 3619.3885 2357.2357 -38.6291 -1053.6324 0.0000 25844.2699 5006.0079 42241.2177 305.7948 37235.2098 42279.2206 302.3301 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 1783.3692 4855.9034 3610.6813 2340.4349 -37.4059 -1077.6402 0.0000 25855.3382 4804.5919 42135.2729 293.4912 37330.6810 42172.9104 299.2706 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 1792.3635 4720.0153 3604.5398 2378.7644 -36.6015 -1117.0835 0.0000 25845.0488 4961.1639 42148.2108 303.0555 37187.0469 42187.8199 298.3390 TMD 76000 Domain: 1 0.688932 1.12922 TMD 76000 Domain: 2 0.688932 0.859282 TMD 76000 Domain: 3 0.688932 1.51294 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 999.066, 0.0130102/step Wall: 1005.61, 0.0130947/step, 0.458316 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 1815.6081 4772.6382 3627.7856 2379.8494 -38.0954 -1096.6470 0.0000 25838.0791 4880.0868 42179.3048 298.1029 37299.2180 42224.5856 298.8343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 1759.2425 4725.6209 3572.8312 2416.9620 -37.7712 -1115.5945 0.0000 25841.3725 4847.8076 42010.4709 296.1311 37162.6634 42051.1827 296.5011 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 1821.4581 4799.8214 3548.1660 2331.5036 -37.8879 -1087.0241 0.0000 25829.5396 4844.7917 42050.3684 295.9468 37205.5767 42092.8660 296.0219 LDB: ============= START OF LOAD BALANCING ============== 1009.62 LDB: ============== END OF LOAD BALANCING =============== 1009.62 LDB: =============== DONE WITH MIGRATION ================ 1009.62 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 1777.8028 4670.2219 3614.3828 2419.1839 -38.4324 -1070.1571 0.0000 25823.3240 4818.7685 42015.0944 294.3572 37196.3259 42056.3371 296.4074 LDB: ============= START OF LOAD BALANCING ============== 1010.95 LDB: ============== END OF LOAD BALANCING =============== 1010.95 LDB: =============== DONE WITH MIGRATION ================ 1010.95 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 1750.3339 4752.8220 3620.1880 2366.2403 -38.9648 -1121.1194 0.0000 25840.2960 4849.0426 42018.8385 296.2065 37169.7959 42061.6611 295.8992 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 ENERGY: 76500 1782.3687 4705.1293 3626.7005 2414.7068 -38.9013 -1075.2151 0.0000 25814.0030 4778.9181 42007.7100 291.9229 37228.7919 42045.9902 294.7933 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 1740.9072 4805.8053 3609.9137 2368.5223 -37.7393 -1067.1960 0.0000 25842.0839 4721.1652 41983.4622 288.3950 37262.2970 42024.7400 293.7995 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 1783.1202 4751.5477 3597.3486 2375.5255 -38.6769 -1034.0926 0.0000 25836.6099 4766.2327 42037.6151 291.1480 37271.3824 42076.5550 293.7914 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 1700.2161 4775.6476 3583.7415 2375.1916 -39.8312 -1054.9149 0.0000 25852.0142 4828.3604 42020.4254 294.9431 37192.0650 42060.7951 295.0706 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 1722.4884 4745.0290 3587.1089 2406.6911 -39.0863 -1090.2120 0.0000 25868.9263 4915.3374 42116.2827 300.2562 37200.9453 42159.0334 295.1731 TMD 77000 Domain: 1 0.683377 1.12671 TMD 77000 Domain: 2 0.683377 0.863728 TMD 77000 Domain: 3 0.683377 1.46443 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 1012.09, 0.0130235/step Wall: 1018.72, 0.0131096/step, 0.455194 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 1807.6443 4781.3737 3580.7157 2407.4351 -38.8802 -1066.8623 0.0000 25812.4596 4811.4576 42095.3435 293.9106 37283.8859 42134.9046 298.3465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 1806.3997 4732.0033 3589.4248 2397.8535 -38.2226 -1087.3108 0.0000 25804.8754 4909.1809 42114.2043 299.8801 37205.0234 42158.4075 297.1563 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 1760.3112 4772.1579 3604.3252 2385.6406 -39.4874 -1104.6910 0.0000 25853.2957 4815.7162 42047.2684 294.1707 37231.5522 42084.8710 295.6407 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 1777.5381 4639.4673 3602.6215 2447.3869 -39.2065 -1044.7353 0.0000 25848.1441 4843.4331 42074.6494 295.8639 37231.2162 42115.9266 296.2374 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 1795.6872 4847.2879 3570.4945 2364.5831 -40.2730 -1114.0937 0.0000 25843.7600 4812.0039 42079.4499 293.9440 37267.4460 42119.5870 296.6882 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 ENERGY: 77500 1771.3840 4755.5400 3597.5948 2388.7614 -40.0173 -1118.2107 0.0000 25871.7131 4844.4252 42071.1904 295.9245 37226.7651 42110.9311 296.2659 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 1749.8015 4824.0840 3620.0583 2345.5467 -40.3047 -1071.6923 0.0000 25866.6148 4778.7295 42072.8377 291.9114 37294.1082 42112.2773 295.9428 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 1734.0666 4807.6530 3584.3269 2365.7195 -38.5847 -1048.8498 0.0000 25846.5798 4817.2382 42068.1496 294.2637 37250.9113 42105.0619 296.6343 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 1780.8842 4813.5401 3594.2830 2380.4950 -39.3141 -1074.2209 0.0000 25851.4686 4780.7588 42087.8947 292.0354 37307.1360 42126.6325 297.6574 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 1811.8026 4709.4184 3637.5550 2368.9816 -38.8781 -1099.6592 0.0000 25849.7070 4837.8570 42076.7842 295.5232 37238.9273 42111.8409 296.6234 TMD 78000 Domain: 1 0.677821 1.10975 TMD 78000 Domain: 2 0.677821 0.876942 TMD 78000 Domain: 3 0.677821 1.50997 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 1025.11, 0.0130164/step Wall: 1031.82, 0.0130991/step, 0.451191 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 1724.4363 4759.2973 3600.8834 2351.6537 -38.1620 -1052.1122 0.0000 25836.7261 4875.5067 42058.2294 297.8231 37182.7227 42102.2719 296.3780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 1719.2835 4788.8431 3608.3453 2376.6856 -38.1685 -1112.5239 0.0000 25845.3691 4889.3663 42077.2005 298.6697 37187.8342 42124.3719 296.4918 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 1759.9714 4722.3621 3600.0809 2399.0186 -38.2765 -1093.9526 0.0000 25837.9927 4877.2596 42064.4561 297.9302 37187.1965 42103.0762 294.9667 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 1768.6573 4786.9331 3624.0209 2358.7170 -39.4314 -1128.3509 0.0000 25853.2109 4799.8227 42023.5796 293.1999 37223.7569 42060.8439 296.1130 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 1751.6467 4762.5457 3621.7448 2378.2978 -39.5684 -1134.6163 0.0000 25845.6480 4828.2013 42013.8996 294.9334 37185.6983 42053.5585 294.6421 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 ENERGY: 78500 1786.1296 4744.4936 3562.4569 2401.0975 -40.1779 -1086.0615 0.0000 25858.6389 4899.3435 42125.9205 299.2792 37226.5770 42165.3745 296.4130 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 1794.7431 4768.1545 3610.4248 2394.1423 -40.0110 -1101.0144 0.0000 25866.0343 4846.9025 42139.3760 296.0758 37292.4735 42175.6624 297.5041 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 1798.3253 4835.4221 3607.8069 2369.7767 -39.7454 -1096.0657 0.0000 25872.7923 4835.3818 42183.6941 295.3720 37348.3122 42222.7998 297.6256 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 1787.6141 4705.7139 3572.1217 2404.0332 -39.8841 -1109.4551 0.0000 25895.4327 4938.5221 42154.0985 301.6724 37215.5764 42196.9839 299.0036 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 1795.6673 4737.3925 3581.4194 2393.3968 -40.1646 -1093.9751 0.0000 25865.6971 4847.2690 42086.7024 296.0982 37239.4334 42128.9621 296.4633 TMD 79000 Domain: 1 0.672265 1.10965 TMD 79000 Domain: 2 0.672265 0.82987 TMD 79000 Domain: 3 0.672265 1.50177 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 1038.11, 0.0130031/step Wall: 1044.91, 0.0130876/step, 0.447161 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 1749.5121 4815.9099 3555.5182 2374.8839 -39.5129 -1086.1082 0.0000 25850.9950 4879.7052 42100.9033 298.0796 37221.1981 42137.5647 297.9636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 1803.7163 4745.1208 3585.2513 2427.4546 -39.2180 -1082.1086 0.0000 25824.8837 4944.0458 42209.1460 302.0098 37265.1001 42247.9949 298.1547 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 1789.2279 4763.4334 3620.6635 2404.4627 -39.6260 -1090.7231 0.0000 25861.0587 4893.8856 42202.3827 298.9458 37308.4971 42236.6319 300.4468 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 1784.6780 4747.9187 3633.6102 2404.3779 -41.7157 -1060.3217 0.0000 25846.7197 4899.7135 42214.9808 299.3018 37315.2672 42254.5649 299.8597 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 1849.7094 4713.8649 3665.4961 2444.4555 -40.0363 -1067.0117 0.0000 25860.2183 4879.1132 42305.8092 298.0434 37426.6961 42345.4248 301.0914 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 ENERGY: 79500 1800.1497 4825.9373 3624.0753 2396.7421 -39.9043 -1071.0173 0.0000 25861.6042 4901.8986 42299.4856 299.4353 37397.5870 42340.6741 301.9006 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 1838.5598 4779.3653 3626.3342 2350.9951 -40.0095 -1041.2921 0.0000 25846.8744 4882.9497 42243.7768 298.2777 37360.8271 42286.7994 301.5007 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 1836.0720 4754.5676 3624.9971 2386.7398 -40.4089 -1121.4963 0.0000 25855.4907 4876.2325 42172.1945 297.8674 37295.9620 42215.1235 299.6536 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 1783.5581 4724.8606 3620.3234 2424.9415 -40.3223 -1103.7241 0.0000 25852.2261 4855.6219 42117.4851 296.6084 37261.8632 42159.2688 298.6420 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 1778.0439 4765.4992 3610.3043 2398.3149 -39.7035 -1082.6710 0.0000 25825.9439 4943.6584 42199.3902 301.9862 37255.7318 42242.2133 299.2599 TMD 80000 Domain: 1 0.666709 1.13805 TMD 80000 Domain: 2 0.666709 0.855056 TMD 80000 Domain: 3 0.666709 1.48929 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 1051.11, 0.0129981/step Wall: 1058, 0.0130874/step, 0.443516 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 1815.7014 4811.4893 3625.3292 2343.3038 -40.0412 -1097.2279 0.0000 25812.5041 4886.8556 42157.9143 298.5163 37271.0587 42195.9591 299.8658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 1808.5814 4710.1054 3603.0929 2428.0729 -39.8056 -1103.1119 0.0000 25816.3041 4860.1136 42083.3529 296.8828 37223.2392 42118.6893 298.4898 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 1736.6588 4804.7624 3625.2050 2373.0398 -39.4748 -1040.9316 0.0000 25846.8317 4847.2695 42153.3608 296.0982 37306.0913 42193.2358 297.9278 LDB: ============= START OF LOAD BALANCING ============== 1061.99 LDB: ============== END OF LOAD BALANCING =============== 1061.99 LDB: =============== DONE WITH MIGRATION ================ 1061.99 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 1793.4361 4705.3686 3632.2537 2411.4878 -40.0004 -1079.3944 0.0000 25834.9923 4952.4702 42210.6139 302.5244 37258.1437 42248.8513 300.1611 LDB: ============= START OF LOAD BALANCING ============== 1063.32 LDB: ============== END OF LOAD BALANCING =============== 1063.32 LDB: =============== DONE WITH MIGRATION ================ 1063.32 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 1757.3538 4686.3879 3590.9876 2420.2447 -39.6735 -1081.6952 0.0000 25850.9739 4948.4881 42133.0674 302.2812 37184.5793 42175.9817 298.8749 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 ENERGY: 80500 1819.8446 4803.8801 3608.7463 2372.2100 -39.9463 -1141.7840 0.0000 25884.4708 4739.6411 42047.0626 289.5237 37307.4215 42080.9179 296.1271 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 1812.3618 4690.6984 3591.3125 2386.9611 -40.3667 -1060.4484 0.0000 25865.0573 4826.8752 42072.4513 294.8524 37245.5761 42108.8774 295.5070 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 1775.8360 4696.2136 3580.8668 2403.5305 -39.2112 -1083.1136 0.0000 25873.8125 4863.7618 42071.6964 297.1056 37207.9346 42111.4722 295.5840 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 1801.2598 4734.8606 3590.3301 2400.3287 -38.1845 -1138.4953 0.0000 25881.1395 4875.9747 42107.2137 297.8517 37231.2390 42146.3007 296.3026 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 1778.6256 4700.0207 3555.9381 2431.8411 -38.9680 -1109.6480 0.0000 25901.0243 4882.4731 42101.3068 298.2486 37218.8337 42139.9748 295.6836 TMD 81000 Domain: 1 0.661153 1.1084 TMD 81000 Domain: 2 0.661153 0.852512 TMD 81000 Domain: 3 0.661153 1.44246 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 1064.09, 0.0129869/step Wall: 1071.07, 0.013074/step, 0.439432 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 1764.2588 4760.9096 3621.0609 2394.5929 -39.4724 -1080.9332 0.0000 25876.6904 4901.3080 42198.4150 299.3992 37297.1070 42235.2125 297.7739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 1789.9216 4737.6346 3621.0075 2399.1790 -39.8219 -1053.7019 0.0000 25869.3788 4875.8533 42199.4510 297.8443 37323.5977 42235.0844 299.5524 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 1827.5200 4736.2260 3627.3557 2403.5589 -38.9188 -1084.1338 0.0000 25828.6492 4944.6313 42244.8885 302.0456 37300.2572 42284.2478 300.5310 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 1796.8832 4726.0413 3575.7872 2430.8869 -40.0232 -1107.4774 0.0000 25843.0165 4891.4541 42116.5685 298.7972 37225.1144 42153.3325 299.2566 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 1808.5240 4651.3439 3581.6067 2420.6670 -40.0663 -1034.0920 0.0000 25848.4843 4908.0957 42144.5632 299.8138 37236.4675 42178.0558 298.0535 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 ENERGY: 81500 1749.7792 4765.9998 3574.1551 2396.6290 -38.7995 -1086.5783 0.0000 25852.0925 4957.3541 42170.6318 302.8228 37213.2778 42207.9375 299.9392 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 1788.2986 4752.9049 3577.6989 2383.5682 -38.8864 -1058.4795 0.0000 25818.6262 4976.3023 42200.0332 303.9802 37223.7309 42240.6687 299.8477 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 1794.8433 4784.9329 3581.2479 2403.4015 -38.9128 -1125.1473 0.0000 25840.2192 4916.6979 42157.2826 300.3393 37240.5847 42200.5831 298.9644 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 1792.6434 4801.4808 3562.5460 2379.0175 -38.8543 -1096.0159 0.0000 25843.0794 4852.2415 42096.1384 296.4019 37243.8969 42132.3226 299.5041 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 1832.2234 4801.4559 3575.2376 2348.8993 -40.1243 -1099.8425 0.0000 25866.6437 4813.1223 42097.6153 294.0123 37284.4930 42136.4058 298.4334 TMD 82000 Domain: 1 0.655597 1.10757 TMD 82000 Domain: 2 0.655597 0.846072 TMD 82000 Domain: 3 0.655597 1.4761 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 1077.11, 0.0130118/step Wall: 1084.17, 0.0130986/step, 0.436621 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 1838.9933 4789.8878 3551.0877 2397.5356 -39.3522 -1097.3757 0.0000 25850.2772 4916.9222 42207.9758 300.3530 37291.0536 42248.7668 299.3385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 1799.6926 4704.3269 3589.0975 2445.8914 -39.2614 -1079.0555 0.0000 25829.8843 4899.7135 42150.2893 299.3018 37250.5758 42190.1728 299.7019 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 1773.6165 4775.2320 3596.2970 2378.8316 -40.4290 -1108.6710 0.0000 25848.5030 4876.4546 42099.8348 297.8810 37223.3802 42142.3498 298.6476 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 1743.4901 4745.5579 3580.0786 2379.7304 -41.0100 -1116.1826 0.0000 25827.7510 4885.4780 42004.8934 298.4322 37119.4154 42042.8463 296.1146 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 1758.1644 4715.1817 3643.9508 2455.6465 -41.2834 -1112.5654 0.0000 25831.0844 4843.5957 42093.7746 295.8738 37250.1790 42130.6457 295.9778 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 ENERGY: 82500 1731.1708 4860.7724 3612.5844 2337.6335 -40.5678 -1115.0952 0.0000 25822.5918 4891.2830 42100.3729 298.7868 37209.0900 42137.3654 296.4171 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 1781.6009 4821.6627 3613.4423 2356.6584 -39.1147 -1075.4427 0.0000 25821.1182 4852.4490 42132.3741 296.4146 37279.9252 42172.7002 298.7604 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 1787.8227 4776.1744 3615.6410 2358.1347 -38.8787 -1107.3542 0.0000 25840.3010 4891.1193 42122.9602 298.7768 37231.8409 42161.0033 299.5541 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 1809.3934 4751.6876 3578.3424 2372.1558 -38.0690 -1074.9377 0.0000 25849.8556 4860.9049 42109.3330 296.9311 37248.4281 42149.3311 298.1424 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 1758.9653 4822.4311 3585.9447 2371.4904 -38.8772 -1092.6886 0.0000 25843.4229 4950.0510 42200.7396 302.3767 37250.6885 42241.9777 297.9116 TMD 83000 Domain: 1 0.650041 1.15852 TMD 83000 Domain: 2 0.650041 0.837486 TMD 83000 Domain: 3 0.650041 1.4743 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 1090.13, 0.0130216/step Wall: 1097.28, 0.013106/step, 0.433226 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 1813.0134 4770.9184 3573.3750 2325.7503 -38.9843 -1061.9085 0.0000 25849.5526 4966.6922 42198.4092 303.3932 37231.7170 42240.8485 300.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 1833.9909 4720.6851 3572.3634 2462.8073 -38.0637 -1071.6734 0.0000 25844.7287 4874.5330 42199.3713 297.7636 37324.8383 42241.8719 300.0715 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 1812.2585 4829.5100 3570.3362 2348.5796 -40.1112 -1087.8838 0.0000 25858.2209 4847.1951 42138.1053 296.0937 37290.9102 42182.9480 298.8439 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 1781.6432 4660.5590 3566.0509 2465.1727 -38.9472 -1089.4781 0.0000 25850.1476 4929.5891 42124.7372 301.1267 37195.1480 42167.4420 296.3691 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 1851.2637 4769.9918 3573.7559 2431.1600 -39.9546 -1103.9953 0.0000 25825.5552 4833.0661 42140.8429 295.2306 37307.7768 42173.5205 298.3968 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 ENERGY: 83500 1823.9001 4765.1618 3616.7771 2411.5751 -39.0449 -1055.1530 0.0000 25801.6227 4855.5505 42180.3894 296.6041 37324.8389 42218.8757 299.4375 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 1794.3442 4706.6621 3617.9231 2411.6135 -38.1443 -1044.5279 0.0000 25811.7978 4924.9267 42184.5951 300.8419 37259.6684 42223.1409 300.4682 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 1771.1269 4779.6530 3578.2207 2426.3353 -39.3466 -1051.1807 0.0000 25796.2080 4884.3860 42145.4027 298.3655 37261.0166 42182.8440 300.6563 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 1855.9236 4764.8648 3557.3797 2418.2200 -40.0648 -1059.5184 0.0000 25812.0720 4904.4186 42213.2955 299.5892 37308.8769 42248.3478 301.2232 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 1826.2036 4774.8024 3587.6329 2382.5915 -39.2589 -1077.1905 0.0000 25832.1401 4893.7388 42180.6599 298.9368 37286.9211 42220.9322 300.8390 TMD 84000 Domain: 1 0.644485 1.11669 TMD 84000 Domain: 2 0.644485 0.820122 TMD 84000 Domain: 3 0.644485 1.48217 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 1103.11, 0.0129876/step Wall: 1110.35, 0.0130742/step, 0.428544 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 1817.8684 4725.0073 3566.8958 2414.6290 -39.6347 -1097.6488 0.0000 25833.7169 5001.5395 42222.3734 305.5219 37220.8339 42262.6244 300.6930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 1780.4706 4736.7558 3611.5245 2460.1234 -39.0577 -1096.5063 0.0000 25815.5125 4952.4378 42221.2608 302.5225 37268.8230 42264.1106 301.2034 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 1844.7895 4868.0419 3584.5850 2343.3085 -37.2437 -1114.4195 0.0000 25847.5834 4921.2315 42257.8765 300.6162 37336.6450 42296.6088 301.7387 LDB: ============= START OF LOAD BALANCING ============== 1114.36 LDB: ============== END OF LOAD BALANCING =============== 1114.36 LDB: =============== DONE WITH MIGRATION ================ 1114.36 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 1827.7606 4726.5215 3608.1799 2430.5264 -37.2345 -1085.5640 0.0000 25827.0474 4912.8117 42210.0488 300.1019 37297.2372 42248.2535 301.1726 LDB: ============= START OF LOAD BALANCING ============== 1115.69 LDB: ============== END OF LOAD BALANCING =============== 1115.69 LDB: =============== DONE WITH MIGRATION ================ 1115.69 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 1833.6387 4788.9716 3585.9810 2411.8304 -37.7871 -1089.5267 0.0000 25830.3568 4924.7059 42248.1705 300.8284 37323.4647 42281.7898 301.9567 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 ENERGY: 84500 1822.0084 4747.7884 3602.2217 2386.8730 -36.8790 -1048.6497 0.0000 25828.5881 4936.3618 42238.3127 301.5405 37301.9509 42279.5194 302.5870 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 1808.2842 4771.3019 3620.2697 2384.1934 -37.3579 -1098.3014 0.0000 25850.8821 4909.8349 42209.1070 299.9200 37299.2721 42249.1336 300.8466 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 1812.1983 4814.0792 3581.6559 2357.8006 -37.7632 -1129.4469 0.0000 25872.4978 4958.2248 42229.2465 302.8760 37271.0217 42273.1347 301.8158 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 1812.3268 4783.6381 3574.3254 2347.2734 -37.4246 -1116.4128 0.0000 25865.5386 4935.2954 42164.5604 301.4753 37229.2650 42208.8064 300.2816 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 1793.3223 4704.8002 3595.1852 2441.4543 -36.3462 -1063.1580 0.0000 25839.6255 4947.7064 42222.5899 302.2334 37274.8834 42265.7039 301.2437 TMD 85000 Domain: 1 0.638929 1.11043 TMD 85000 Domain: 2 0.638929 0.84163 TMD 85000 Domain: 3 0.638929 1.46309 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 1116.13, 0.0130142/step Wall: 1123.45, 0.0131019/step, 0.425811 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 1853.8990 4762.2750 3607.5349 2382.9410 -37.2599 -1064.4397 0.0000 25842.2044 4918.5187 42265.6735 300.4505 37347.1548 42302.7541 302.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 1749.8215 4805.6439 3594.4210 2449.5427 -37.7177 -1083.2051 0.0000 25824.7401 4928.8532 42232.0996 301.0818 37303.2464 42277.0585 301.4588 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 1844.2075 4765.7520 3592.5958 2412.9557 -38.5417 -1084.9486 0.0000 25822.4332 4968.0419 42282.4958 303.4757 37314.4539 42325.0484 304.4262 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 1845.1035 4784.5426 3623.5403 2379.5979 -38.1597 -1103.1013 0.0000 25837.8587 5001.1302 42330.5121 305.4969 37329.3819 42368.7369 305.1293 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 1847.6780 4715.5793 3606.5546 2481.9606 -37.4740 -1134.8089 0.0000 25834.4763 4905.0317 42218.9977 299.6266 37313.9659 42261.5657 304.1981 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 ENERGY: 85500 1840.6426 4862.4911 3557.4501 2312.8385 -36.8345 -1076.6937 0.0000 25815.8722 4883.7174 42159.4837 298.3246 37275.7663 42199.5056 300.1340 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 1807.9636 4759.5869 3589.9444 2375.3942 -38.2254 -1087.4438 0.0000 25811.6644 4942.1540 42161.0384 301.8943 37218.8844 42202.6320 299.6724 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 1781.6614 4767.1207 3610.0005 2363.6897 -37.7808 -1119.5563 0.0000 25827.6690 4919.3152 42112.1195 300.4992 37192.8043 42153.0094 298.1169 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 1766.8616 4717.0888 3626.7099 2442.9303 -37.8026 -1094.1972 0.0000 25820.7389 4886.6686 42128.9982 298.5049 37242.3296 42167.0470 299.1005 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 1811.2766 4772.1624 3599.5797 2429.0705 -38.6536 -1100.2107 0.0000 25840.1006 4886.6921 42200.0174 298.5064 37313.3253 42238.8069 300.3979 TMD 86000 Domain: 1 0.633373 1.09266 TMD 86000 Domain: 2 0.633373 0.814632 TMD 86000 Domain: 3 0.633373 1.46382 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 1129.17, 0.0130407/step Wall: 1136.58, 0.0131276/step, 0.423 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 1829.0301 4719.7816 3607.6607 2437.2942 -38.5409 -1041.3479 0.0000 25820.7397 4808.9352 42143.5527 293.7565 37334.6175 42182.2063 298.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 1771.8139 4712.9069 3574.6508 2404.4841 -38.2783 -1085.5828 0.0000 25830.6152 4961.9089 42132.5186 303.1010 37170.6097 42175.5120 299.6974 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 1794.1100 4740.1066 3577.7396 2403.9982 -38.2929 -1079.7480 0.0000 25829.4765 4895.1320 42122.5221 299.0219 37227.3901 42161.8123 299.8184 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 1807.3106 4724.8953 3564.4257 2432.4056 -38.9476 -1101.4625 0.0000 25844.9189 4828.6587 42062.2045 294.9613 37233.5458 42094.3855 296.1867 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 1801.6353 4756.6500 3559.5102 2407.0666 -38.2899 -1067.9132 0.0000 25823.1584 4827.2028 42069.0202 294.8724 37241.8175 42111.9035 296.0109 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 ENERGY: 86500 1799.5307 4703.5253 3533.3984 2500.9467 -38.4792 -1077.7298 0.0000 25841.4461 4863.1908 42125.8289 297.0708 37262.6381 42164.3864 298.2410 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 1732.5084 4820.6487 3567.7913 2327.7454 -36.5841 -1046.0569 0.0000 25823.0501 4940.0623 42129.1652 301.7665 37189.1029 42174.2016 297.2378 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 1822.3118 4823.4046 3554.0980 2360.7292 -36.7492 -1109.8777 0.0000 25836.2116 4834.0169 42084.1451 295.2887 37250.1282 42122.1409 297.9402 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 1747.0332 4755.6486 3598.3070 2400.8920 -37.0362 -1053.7063 0.0000 25822.4514 4821.7152 42055.3048 294.5372 37233.5897 42092.6087 297.9108 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 1838.3268 4737.6558 3595.2259 2391.7224 -37.8661 -1095.2130 0.0000 25835.8096 4839.9502 42105.6115 295.6511 37265.6614 42147.7992 297.3258 TMD 87000 Domain: 1 0.627817 1.09553 TMD 87000 Domain: 2 0.627817 0.820119 TMD 87000 Domain: 3 0.627817 1.46204 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 1142.21, 0.0130445/step Wall: 1149.71, 0.0131332/step, 0.419534 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 1814.4980 4764.9118 3593.2553 2379.2631 -38.6578 -1085.4987 0.0000 25826.2138 4927.0662 42181.0517 300.9726 37253.9855 42224.1695 299.5662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 1759.4277 4757.9713 3580.7079 2394.6525 -38.4017 -1102.7601 0.0000 25825.4850 4895.3075 42072.3900 299.0326 37177.0824 42114.0408 299.6531 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 1799.2022 4790.6950 3560.3641 2358.4395 -38.0138 -1078.6021 0.0000 25838.9658 4857.1895 42088.2401 296.7042 37231.0506 42124.9017 297.8294 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 1832.3456 4676.5199 3566.0815 2401.5461 -39.5348 -1078.5455 0.0000 25833.5290 4901.7594 42093.7012 299.4267 37191.9418 42127.1390 297.3271 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 1840.0908 4762.3134 3589.8079 2361.6357 -39.7924 -1085.6117 0.0000 25828.8757 4792.0247 42049.3440 292.7235 37257.3193 42084.2662 296.6150 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 ENERGY: 87500 1818.6731 4772.0268 3585.8111 2355.0166 -39.0020 -1066.8709 0.0000 25826.1436 4832.6778 42084.4761 295.2069 37251.7984 42122.1527 296.7023 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 1812.9052 4783.5383 3566.3695 2372.0444 -40.4194 -1110.6005 0.0000 25858.6679 4874.4607 42116.9659 297.7592 37242.5053 42160.9736 297.5449 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 1832.7087 4775.9207 3576.7267 2388.6992 -40.0401 -1075.7538 0.0000 25844.4093 4809.6332 42112.3039 293.7992 37302.6707 42149.5361 298.6871 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 1839.5745 4724.7052 3562.1103 2436.3863 -40.1079 -1133.2330 0.0000 25879.2063 4839.0267 42107.6684 295.5947 37268.6417 42152.0982 296.2446 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 1740.4488 4766.8612 3550.1678 2418.0733 -39.6479 -1098.9481 0.0000 25859.7476 4889.0786 42085.7812 298.6521 37196.7026 42130.2115 297.3706 TMD 88000 Domain: 1 0.622262 1.09305 TMD 88000 Domain: 2 0.622262 0.814015 TMD 88000 Domain: 3 0.622262 1.46356 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 1155.25, 0.0130335/step Wall: 1162.83, 0.0131186/step, 0.415423 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 1742.4750 4794.8836 3587.0591 2385.7151 -38.1985 -1091.2194 0.0000 25850.4205 4871.0119 42102.1472 297.5485 37231.1354 42148.5457 298.1651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 1824.9492 4725.1840 3610.2408 2363.1485 -37.8767 -1092.6461 0.0000 25865.3619 4919.0081 42177.3697 300.4804 37258.3616 42217.8738 297.8910 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 1778.9907 4793.4445 3558.0333 2395.6334 -39.2251 -1045.0014 0.0000 25835.5162 4934.6542 42212.0457 301.4361 37277.3915 42250.4907 299.7635 LDB: ============= START OF LOAD BALANCING ============== 1166.85 LDB: ============== END OF LOAD BALANCING =============== 1166.85 LDB: =============== DONE WITH MIGRATION ================ 1166.85 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 1783.0987 4809.5515 3603.1776 2398.8530 -38.9008 -1065.3301 0.0000 25839.7132 4912.1339 42242.2969 300.0605 37330.1630 42281.3238 301.7149 LDB: ============= START OF LOAD BALANCING ============== 1168.19 LDB: ============== END OF LOAD BALANCING =============== 1168.19 LDB: =============== DONE WITH MIGRATION ================ 1168.19 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 1760.9863 4746.3911 3611.3751 2425.8167 -38.5956 -1066.9821 0.0000 25817.0255 4976.4686 42232.4856 303.9904 37256.0170 42276.7543 302.1352 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 ENERGY: 88500 1794.5432 4914.2142 3594.9938 2330.7658 -38.7140 -1076.7992 0.0000 25819.5992 4923.0745 42261.6774 300.7288 37338.6029 42302.2182 302.6674 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 1851.5616 4785.7033 3554.2526 2401.7582 -38.6246 -1090.7338 0.0000 25817.4769 4930.8232 42212.2173 301.2021 37281.3941 42251.8635 301.9190 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 1833.6428 4666.4117 3562.0655 2440.6820 -38.7185 -1033.4817 0.0000 25821.9301 4908.1649 42160.6968 299.8180 37252.5319 42200.2279 300.0673 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 1832.1416 4754.8200 3577.9115 2407.4874 -38.7972 -1138.2937 0.0000 25854.7980 4945.9421 42196.0096 302.1257 37250.0675 42231.4453 298.8409 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 1778.5132 4801.4318 3568.8939 2347.0836 -38.9346 -1077.5074 0.0000 25842.4905 4900.9502 42122.9212 299.3773 37221.9711 42164.8437 299.4359 TMD 89000 Domain: 1 0.616706 1.07629 TMD 89000 Domain: 2 0.616706 0.790904 TMD 89000 Domain: 3 0.616706 1.448 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 1168.32, 0.0130741/step Wall: 1175.99, 0.0131636/step, 0.413192 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 1764.4050 4851.5941 3546.9418 2374.3236 -38.3658 -1118.6232 0.0000 25881.3358 4846.9189 42108.5303 296.0768 37261.6114 42146.5100 297.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 1791.5546 4756.5239 3516.7950 2415.5556 -37.3943 -1152.1398 0.0000 25878.7833 4928.9825 42098.6608 301.0897 37169.6783 42136.8038 297.1109 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 1770.0247 4704.5158 3575.7362 2405.9241 -38.0363 -1111.5663 0.0000 25873.8092 4931.3420 42111.7494 301.2338 37180.4073 42153.1928 296.6265 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 1799.0648 4715.9940 3588.4650 2385.9953 -39.0788 -1121.3017 0.0000 25884.0240 4854.0360 42067.1986 296.5115 37213.1626 42106.1946 296.2905 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 1783.8112 4696.5659 3606.7488 2406.1486 -38.8111 -1095.6768 0.0000 25863.1865 4880.4817 42102.4549 298.1270 37221.9732 42143.1687 296.2343 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 ENERGY: 89500 1763.9524 4754.6799 3608.8133 2373.8930 -39.2990 -1035.3093 0.0000 25842.2756 4943.9587 42212.9645 302.0045 37269.0059 42250.5552 298.2265 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 1773.5112 4767.1768 3639.5935 2403.2069 -38.6509 -1095.8586 0.0000 25826.1230 4902.9939 42178.0957 299.5022 37275.1018 42216.5567 299.8107 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 1785.2331 4804.0862 3614.3313 2383.0279 -38.7241 -1105.9732 0.0000 25830.7886 4879.3915 42152.1612 298.0604 37272.7698 42190.8884 299.9526 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 1832.9041 4723.2790 3554.5079 2441.0688 -38.0534 -1098.0800 0.0000 25795.3533 5018.5973 42229.5769 306.5639 37210.9796 42275.4254 299.9564 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 1802.3330 4799.6349 3556.8431 2383.5745 -38.5092 -1100.6726 0.0000 25838.9490 4951.1775 42193.3301 302.4455 37242.1526 42238.2722 303.1367 TMD 90000 Domain: 1 0.61115 1.08957 TMD 90000 Domain: 2 0.61115 0.848074 TMD 90000 Domain: 3 0.61115 1.44454 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 1181.39, 0.0130647/step Wall: 1189.15, 0.013152/step, 0.409172 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 1803.9624 4800.1471 3542.9777 2358.9046 -38.9825 -1079.7916 0.0000 25874.3051 5001.6032 42263.1261 305.5258 37261.5229 42304.0277 302.7835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 1848.6479 4760.3166 3585.7229 2409.3610 -38.4154 -1045.6442 0.0000 25872.9606 4913.3828 42306.3324 300.1368 37392.9495 42342.2948 303.4805 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 1813.9361 4758.7108 3612.5823 2402.4349 -39.2173 -1110.0138 0.0000 25874.7577 5018.6553 42331.8461 306.5674 37313.1908 42377.8011 303.7988 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 1833.4274 4782.2725 3592.9753 2385.0834 -38.3987 -1062.3674 0.0000 25864.0311 4886.5127 42243.5363 298.4954 37357.0235 42281.4738 303.5822 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 1874.9255 4831.4129 3589.0994 2394.5617 -38.5152 -1096.2969 0.0000 25860.6967 4889.7418 42305.6259 298.6926 37415.8842 42345.7569 300.2149 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 ENERGY: 90500 1851.3467 4869.1690 3559.1934 2403.8210 -38.2931 -1127.2572 0.0000 25843.7157 4960.4755 42322.1709 303.0135 37361.6954 42361.9951 302.9458 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 1879.0425 4735.6403 3626.7241 2446.9914 -39.6166 -1094.6103 0.0000 25833.1112 4916.5227 42303.8052 300.3286 37387.2824 42339.3729 303.2529 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 1890.9696 4774.1071 3608.9146 2428.3907 -39.5385 -1113.0405 0.0000 25845.7683 4846.7689 42242.3403 296.0676 37395.5714 42284.7944 302.0444 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 1864.2193 4717.9422 3613.8449 2432.4892 -39.6979 -1095.2886 0.0000 25841.5968 4805.2444 42140.3503 293.5311 37335.1059 42177.5170 300.4054 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 1826.3802 4810.7035 3574.8463 2307.6779 -39.1551 -1110.3044 0.0000 25881.8752 4801.5886 42053.6122 293.3078 37252.0236 42092.4978 297.3611 TMD 91000 Domain: 1 0.605594 1.04696 TMD 91000 Domain: 2 0.605594 0.795214 TMD 91000 Domain: 3 0.605594 1.42124 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 1194.45, 0.0130614/step Wall: 1202.3, 0.0131498/step, 0.405454 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 1802.8778 4774.3838 3604.4203 2378.4218 -39.7387 -1152.9250 0.0000 25893.2291 4833.9408 42094.6098 295.2840 37260.6690 42135.8985 295.7053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 1789.4261 4692.3076 3595.6548 2424.2305 -38.6664 -1104.5661 0.0000 25874.6238 4911.2524 42144.2627 300.0066 37233.0103 42187.2298 296.3443 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 1777.1059 4784.2463 3574.3714 2332.0888 -38.3272 -1088.6884 0.0000 25883.3319 4934.7641 42158.8929 301.4429 37224.1288 42204.7800 298.7856 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 1751.9383 4757.4403 3572.4745 2423.6807 -38.0862 -1088.4601 0.0000 25868.1250 4901.4581 42148.5707 299.4083 37247.1126 42186.4669 298.1273 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 1827.6475 4785.2591 3577.1063 2348.9864 -38.9423 -1062.1840 0.0000 25861.3591 4825.1133 42124.3455 294.7448 37299.2322 42163.0874 298.7584 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 ENERGY: 91500 1774.1371 4707.7139 3531.8910 2443.7509 -39.1324 -1022.6074 0.0000 25833.0962 4827.2752 42056.1244 294.8768 37228.8492 42095.3076 297.2395 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 1818.7974 4740.4068 3548.4614 2439.0395 -38.4825 -1087.8951 0.0000 25852.8985 4813.7817 42087.0078 294.0526 37273.2261 42126.5587 298.3581 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 1803.5587 4781.7349 3560.1503 2380.5445 -38.1209 -1077.8107 0.0000 25856.1197 4854.1004 42120.2769 296.5155 37266.1765 42166.0415 296.2667 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 1808.2886 4837.1043 3538.0477 2375.3381 -36.8981 -1081.1804 0.0000 25855.0530 4819.6196 42115.3729 294.4092 37295.7532 42153.2709 297.8319 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 1806.3923 4745.7767 3579.2735 2384.7284 -37.8626 -1084.0245 0.0000 25852.8973 4865.1635 42112.3445 297.1913 37247.1810 42156.7758 297.5328 TMD 92000 Domain: 1 0.600038 1.10371 TMD 92000 Domain: 2 0.600038 0.791751 TMD 92000 Domain: 3 0.600038 1.46662 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 1207.49, 0.013043/step Wall: 1215.43, 0.0131307/step, 0.401217 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 1834.8634 4732.4114 3557.5464 2384.6944 -38.1258 -1135.9314 0.0000 25865.0649 4914.8199 42115.3431 300.2246 37200.5232 42155.9091 297.4966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 1842.0464 4721.3694 3581.2513 2422.4114 -38.7351 -1031.7210 0.0000 25814.5781 4847.5556 42158.7561 296.1157 37311.2005 42199.0499 299.7871 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 1767.6027 4851.2882 3619.6748 2348.4063 -39.0741 -1058.4442 0.0000 25823.7413 4959.5275 42272.7226 302.9555 37313.1951 42313.4373 301.6516 LDB: ============= START OF LOAD BALANCING ============== 1219.44 LDB: ============== END OF LOAD BALANCING =============== 1219.44 LDB: =============== DONE WITH MIGRATION ================ 1219.45 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 1809.6433 4775.3846 3607.5673 2439.3958 -38.2483 -1085.3320 0.0000 25815.5050 4995.5728 42319.4885 305.1574 37323.9157 42357.8835 303.2102 LDB: ============= START OF LOAD BALANCING ============== 1220.78 LDB: ============== END OF LOAD BALANCING =============== 1220.78 LDB: =============== DONE WITH MIGRATION ================ 1220.78 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 1811.2662 4732.4554 3578.1771 2428.8776 -37.9128 -1065.9118 0.0000 25839.5105 4962.7684 42249.2305 303.1535 37286.4622 42289.8447 302.7873 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 ENERGY: 92500 1797.8745 4806.7806 3554.0898 2414.3074 -37.3277 -1084.0815 0.0000 25852.2413 4979.9908 42283.8752 304.2056 37303.8844 42322.9825 303.5160 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 1794.5821 4795.5279 3585.0764 2374.6377 -37.6152 -1091.0952 0.0000 25853.3418 4943.9391 42218.3946 302.0033 37274.4555 42260.2972 300.9182 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 1838.6972 4772.4526 3559.5649 2349.7000 -37.5504 -1051.5778 0.0000 25848.2988 4961.5369 42241.1224 303.0783 37279.5854 42282.9602 302.0447 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 1767.0195 4877.3030 3566.1284 2389.0304 -37.9898 -1109.3349 0.0000 25855.3786 4898.5635 42206.0987 299.2315 37307.5352 42248.9093 301.5972 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 1832.7267 4685.9992 3621.0129 2387.1244 -38.7822 -1100.8660 0.0000 25870.9606 4836.6156 42094.7912 295.4474 37258.1755 42133.6923 299.1133 TMD 93000 Domain: 1 0.594482 1.09451 TMD 93000 Domain: 2 0.594482 0.800635 TMD 93000 Domain: 3 0.594482 1.45567 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 1220.55, 0.0130552/step Wall: 1228.57, 0.0131421/step, 0.397914 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 1824.6980 4756.7144 3561.2123 2362.3195 -38.8919 -1081.8945 0.0000 25830.9511 4900.5992 42115.7082 299.3559 37215.1089 42159.0367 298.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 1755.3360 4795.7921 3567.2780 2386.9549 -38.7517 -1068.4555 0.0000 25819.7749 4930.0465 42147.9752 301.1547 37217.9287 42190.1344 299.6183 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 1841.4152 4787.2086 3613.2529 2345.5327 -38.3194 -1121.0845 0.0000 25804.8420 4890.7300 42123.5775 298.7530 37232.8475 42163.6954 297.8419 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 1798.8256 4766.1294 3611.2217 2420.2412 -39.0754 -1109.6706 0.0000 25823.6447 4909.3492 42180.6657 299.8904 37271.3166 42216.7028 300.0977 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 1820.2466 4765.5699 3627.2134 2403.8045 -38.2210 -1071.8823 0.0000 25835.0886 4831.1173 42172.9370 295.1115 37341.8196 42215.4872 299.4582 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 ENERGY: 93500 1782.6948 4707.1650 3615.0785 2394.5361 -39.1033 -1073.0618 0.0000 25844.4964 4892.2216 42124.0273 298.8441 37231.8057 42162.5321 298.7384 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 1790.6466 4676.3449 3578.6421 2473.1076 -39.3448 -1121.7215 0.0000 25871.2390 4917.8596 42146.7735 300.4102 37228.9139 42186.2027 297.8373 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 1826.3369 4666.6425 3591.0553 2474.0976 -39.0216 -1044.7448 0.0000 25880.1430 4846.9233 42201.4321 296.0770 37354.5088 42234.5216 298.8963 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 1821.9023 4747.6346 3572.5693 2447.9895 -38.1275 -1130.5282 0.0000 25869.4000 4858.1756 42149.0156 296.7644 37290.8400 42192.1865 298.6661 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 1804.5144 4803.2366 3540.2830 2444.2288 -37.8897 -1084.9694 0.0000 25833.4851 4877.0705 42179.9593 297.9186 37302.8888 42221.4558 299.4817 TMD 94000 Domain: 1 0.588926 1.09517 TMD 94000 Domain: 2 0.588926 0.787519 TMD 94000 Domain: 3 0.588926 1.43725 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 1233.55, 0.0130067/step Wall: 1241.66, 0.0130953/step, 0.392859 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 1844.1090 4717.3753 3607.0823 2445.4577 -37.5963 -1128.3702 0.0000 25863.6186 4877.0431 42188.7194 297.9169 37311.6763 42225.7666 299.3222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 1755.3910 4684.9850 3562.9400 2446.8481 -37.8910 -1046.5382 0.0000 25847.0799 4893.0971 42105.9118 298.8976 37212.8147 42143.9494 299.7898 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 1796.1158 4701.7557 3618.7383 2422.3671 -37.9124 -1115.3631 0.0000 25863.6521 4923.2230 42172.5763 300.7379 37249.3533 42217.3022 297.6445 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 1792.0097 4718.0789 3593.0631 2392.3449 -39.6693 -1067.4442 0.0000 25835.2095 4854.2008 42077.7934 296.5216 37223.5926 42119.3439 298.4825 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 1792.0431 4703.0489 3562.9945 2467.2193 -39.2425 -1156.1042 0.0000 25867.6264 4894.2355 42091.8210 298.9671 37197.5855 42134.9971 297.5609 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 ENERGY: 94500 1804.3634 4748.7936 3567.0933 2401.2957 -39.9480 -1102.7241 0.0000 25860.5726 4852.4982 42091.9447 296.4176 37239.4464 42132.8321 298.8355 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 1797.1391 4756.6486 3610.0979 2365.8903 -39.2346 -1074.3064 0.0000 25844.3333 4871.6336 42132.2018 297.5865 37260.5682 42174.8099 298.3326 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 1749.4033 4731.4922 3597.4993 2388.0785 -40.3478 -1100.3870 0.0000 25850.7254 4927.5667 42104.0307 301.0032 37176.4640 42150.7275 298.0556 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 1809.5811 4793.4925 3579.9376 2360.8522 -38.7585 -1068.5914 0.0000 25864.1421 4935.4276 42236.0832 301.4834 37300.6556 42272.0751 300.3409 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 1761.5631 4774.3808 3582.1220 2364.2779 -38.8931 -1091.6178 0.0000 25862.8569 4995.5308 42210.2206 305.1548 37214.6898 42260.7074 301.5714 TMD 95000 Domain: 1 0.58337 1.09975 TMD 95000 Domain: 2 0.58337 0.821322 TMD 95000 Domain: 3 0.58337 1.48229 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 1246.56, 0.0130071/step Wall: 1254.76, 0.0130915/step, 0.389109 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 1765.4645 4755.6488 3617.9107 2403.6845 -38.0951 -1091.9807 0.0000 25835.2384 4890.6642 42138.5353 298.7490 37247.8711 42178.7375 299.9506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 1777.5733 4775.8317 3622.6301 2423.2735 -38.9768 -1137.8521 0.0000 25844.2517 4902.5416 42169.2731 299.4745 37266.7315 42212.3972 300.4728 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 1830.4627 4685.1186 3602.0917 2447.1019 -38.6332 -1068.4574 0.0000 25844.0766 4891.3129 42193.0737 298.7886 37301.7607 42231.2655 301.0436 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 1790.9373 4847.0715 3568.3039 2367.4952 -37.8416 -1050.2834 0.0000 25840.4113 4931.4520 42257.5462 301.2405 37326.0942 42299.9779 301.5978 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 1876.4172 4784.5427 3595.9048 2407.7094 -38.4029 -1094.1890 0.0000 25845.0033 4925.8872 42302.8727 300.9006 37376.9855 42338.3097 302.8599 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 ENERGY: 95500 1809.1717 4688.9671 3623.4442 2470.6829 -39.8407 -1027.7991 0.0000 25841.5817 4934.3453 42300.5532 301.4173 37366.2079 42338.0351 303.5714 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 1828.8182 4808.0980 3598.8571 2400.9542 -38.3890 -1108.9591 0.0000 25856.6890 4943.3766 42289.4450 301.9690 37346.0685 42327.4572 303.6201 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 1810.7748 4785.8250 3618.0506 2390.9681 -38.2423 -1107.6491 0.0000 25865.0092 4947.7520 42272.4883 302.2362 37324.7362 42321.1926 303.9743 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 1870.0096 4819.3901 3599.8910 2372.4890 -38.8422 -1096.4813 0.0000 25876.6435 4889.5989 42292.6986 298.6839 37403.0997 42330.9471 301.4394 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 1855.8145 4727.1634 3592.7763 2420.2607 -37.7503 -1048.6605 0.0000 25845.0827 4946.7836 42301.4705 302.1771 37354.6869 42342.5347 304.3210 TMD 96000 Domain: 1 0.577814 1.06887 TMD 96000 Domain: 2 0.577814 0.826646 TMD 96000 Domain: 3 0.577814 1.43647 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 1259.58, 0.013019/step Wall: 1267.86, 0.0131081/step, 0.385959 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 1821.7107 4758.1448 3607.7179 2354.8443 -38.7888 -1095.6408 0.0000 25878.6275 4968.5655 42255.1811 303.5076 37286.6156 42297.3206 301.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 1801.8888 4716.9911 3599.8898 2388.0808 -37.2917 -1062.7577 0.0000 25893.4643 4918.1498 42218.4151 300.4280 37300.2653 42255.0883 300.2233 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 1829.6509 4748.1932 3561.4792 2340.1877 -37.6702 -1074.5040 0.0000 25899.4106 4891.9240 42158.6713 298.8259 37266.7473 42204.4387 300.5422 LDB: ============= START OF LOAD BALANCING ============== 1271.88 LDB: ============== END OF LOAD BALANCING =============== 1271.88 LDB: =============== DONE WITH MIGRATION ================ 1271.88 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 1821.5893 4695.3537 3567.1188 2361.9704 -37.9976 -1101.4200 0.0000 25903.2275 4954.9746 42164.8167 302.6774 37209.8421 42198.6115 298.6318 LDB: ============= START OF LOAD BALANCING ============== 1273.21 LDB: ============== END OF LOAD BALANCING =============== 1273.21 LDB: =============== DONE WITH MIGRATION ================ 1273.21 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 1834.0342 4776.2034 3567.1689 2429.3796 -38.3800 -1117.2258 0.0000 25898.5911 4836.3392 42186.1106 295.4305 37349.7714 42228.0891 300.2529 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 ENERGY: 96500 1837.0080 4736.5675 3553.3037 2396.9280 -38.5121 -1034.6078 0.0000 25898.7556 4889.9403 42239.3832 298.7048 37349.4430 42279.5324 298.8347 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 1815.4515 4728.8209 3603.6669 2386.2581 -38.2852 -1106.1359 0.0000 25927.6461 4895.1327 42212.5551 299.0220 37317.4223 42253.3710 298.5797 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 1820.3938 4767.6915 3591.2018 2393.7728 -38.3119 -1106.3371 0.0000 25932.4518 4849.3514 42210.2141 296.2254 37360.8627 42248.8085 299.2250 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 1846.4127 4757.3228 3612.3179 2414.2960 -37.8832 -1153.3046 0.0000 25946.7916 4857.2070 42243.1601 296.7052 37385.9531 42281.5510 300.3948 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 1817.4743 4741.7810 3557.2709 2376.7587 -38.0737 -1066.3559 0.0000 25918.3921 4910.2700 42217.5174 299.9466 37307.2474 42253.3195 300.9082 TMD 97000 Domain: 1 0.572258 1.07565 TMD 97000 Domain: 2 0.572258 0.806053 TMD 97000 Domain: 3 0.572258 1.37362 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 1272.63, 0.0130481/step Wall: 1281, 0.0131341/step, 0.383079 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 1797.3403 4709.5677 3549.3290 2410.8300 -38.4763 -1063.9039 0.0000 25914.3109 5003.1239 42282.1218 305.6187 37278.9978 42323.8469 301.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 1825.2528 4788.7933 3586.1138 2341.8489 -37.4323 -1090.4731 0.0000 25913.5187 4905.7063 42233.3284 299.6678 37327.6221 42272.8197 301.2645 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 1811.2145 4831.0756 3584.3683 2393.6098 -38.4343 -1061.0424 0.0000 25894.2889 4833.1691 42248.2496 295.2369 37415.0805 42282.2062 297.9056 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 1777.5344 4722.9999 3609.0012 2421.9762 -37.7229 -1087.7142 0.0000 25894.6194 4877.4543 42178.1483 297.9421 37300.6940 42220.1984 299.3936 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 1784.9818 4783.1477 3576.0142 2360.7566 -38.5119 -1116.4814 0.0000 25923.6343 4928.2710 42201.8124 301.0462 37273.5414 42242.2321 299.2013 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 ENERGY: 97500 1794.1388 4668.6235 3584.8838 2463.4262 -38.4390 -1060.9558 0.0000 25904.3137 4917.6357 42233.6270 300.3966 37315.9913 42275.4987 299.9692 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 1775.8068 4816.3063 3591.5364 2375.2564 -37.8405 -1044.6594 0.0000 25903.8623 4937.8482 42318.1165 301.6313 37380.2683 42357.6802 301.7762 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 1790.4585 4909.9274 3549.6637 2336.1339 -38.3624 -1084.0433 0.0000 25913.5417 4897.0216 42274.3410 299.1373 37377.3194 42313.5537 301.6664 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 1826.9014 4754.9276 3560.0840 2432.1177 -38.7200 -1042.5862 0.0000 25887.6687 4927.0075 42307.4007 300.9690 37380.3932 42349.5668 302.1906 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 1805.7965 4743.7743 3578.1765 2460.4475 -38.9820 -1144.6022 0.0000 25900.7979 4941.4259 42246.8344 301.8498 37305.4085 42288.0733 302.5401 TMD 98000 Domain: 1 0.566702 1.0907 TMD 98000 Domain: 2 0.566702 0.804383 TMD 98000 Domain: 3 0.566702 1.41016 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 1285.71, 0.013086/step Wall: 1294.17, 0.0131755/step, 0.380626 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 1875.7160 4751.7152 3562.5201 2430.8252 -39.8040 -1110.4579 0.0000 25891.5206 4923.0401 42285.0751 300.7267 37362.0350 42327.6110 300.3351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 1782.0047 4741.3829 3642.7560 2422.1950 -37.8767 -1121.3741 0.0000 25906.2561 4909.3100 42244.6538 299.8880 37335.3438 42282.3148 301.9017 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 1811.0376 4676.4635 3593.0472 2365.3929 -38.2126 -1089.7526 0.0000 25910.1101 4977.6745 42205.7607 304.0641 37228.0861 42248.5188 300.9629 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 1776.2808 4786.3463 3630.7643 2374.4719 -38.5921 -1086.0268 0.0000 25877.3880 4915.5629 42236.1953 300.2699 37320.6325 42278.2158 301.2912 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 1835.8504 4743.1346 3632.6302 2427.2992 -39.1111 -1111.0352 0.0000 25905.3360 4822.0334 42216.1373 294.5566 37394.1039 42253.7996 300.1320 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 ENERGY: 98500 1858.1190 4736.6664 3601.3446 2466.8968 -38.8026 -1108.2332 0.0000 25901.0187 4824.4135 42241.4231 294.7020 37417.0096 42283.6030 299.3146 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 1823.2088 4693.0362 3625.7440 2434.8057 -38.4134 -1106.1162 0.0000 25893.7615 4949.4259 42275.4526 302.3385 37326.0267 42320.8275 302.2583 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 1841.5722 4732.9542 3615.3729 2437.8682 -37.2860 -1123.8271 0.0000 25885.7085 4907.0617 42259.4245 299.7506 37352.3628 42303.5654 299.9999 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 1847.0432 4751.1042 3577.4817 2439.1947 -37.2989 -1103.6097 0.0000 25865.4464 4833.5465 42172.9080 295.2599 37339.3614 42212.5867 300.9676 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 1779.7512 4737.2340 3558.6051 2409.5202 -37.9539 -1048.7695 0.0000 25847.8977 4937.9533 42184.2381 301.6377 37246.2848 42228.1970 299.4639 TMD 99000 Domain: 1 0.561147 1.05149 TMD 99000 Domain: 2 0.561147 0.782084 TMD 99000 Domain: 3 0.561147 1.4155 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 1298.84, 0.0131222/step Wall: 1307.38, 0.0132096/step, 0.37794 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 1767.5334 4760.8036 3553.3791 2424.4061 -37.6384 -1081.0033 0.0000 25862.6021 4858.8712 42108.9538 296.8069 37250.0826 42146.2211 298.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 1819.6171 4767.8324 3563.5637 2406.7913 -37.2825 -1070.4923 0.0000 25869.1565 4731.4658 42050.6520 289.0243 37319.1862 42089.8163 296.5735 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 1809.1465 4760.9155 3580.7696 2334.2717 -37.0169 -1047.9723 0.0000 25909.3586 4839.8544 42149.3269 295.6452 37309.4726 42188.5005 296.6022 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 1748.0866 4815.5499 3601.1240 2338.2900 -37.5359 -1079.5683 0.0000 25899.8924 4912.7965 42198.6350 300.1010 37285.8386 42242.8710 297.6785 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 1807.3237 4787.8942 3594.4201 2360.9507 -37.5728 -1072.6357 0.0000 25897.6513 4868.0552 42206.0868 297.3679 37338.0315 42245.8877 300.2754 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 ENERGY: 99500 1760.2987 4825.0777 3565.0123 2357.0898 -37.2584 -1145.5203 0.0000 25917.5880 4889.3987 42131.6865 298.6717 37242.2878 42173.5256 299.9807 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 1828.6555 4836.5852 3561.7458 2367.4187 -35.8349 -1093.7203 0.0000 25857.7670 4820.9417 42143.5587 294.4899 37322.6170 42180.7002 297.2550 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 1836.1678 4766.2376 3590.1172 2404.6493 -36.2387 -1129.0614 0.0000 25884.6508 4762.3156 42078.8381 290.9087 37316.5225 42112.8347 296.9217 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 1803.3114 4729.7054 3598.2841 2416.9212 -36.7235 -1044.6513 0.0000 25856.7483 4772.7090 42096.3045 291.5436 37323.5955 42132.9964 296.6079 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 1765.0755 4716.9841 3601.5239 2381.5776 -36.8210 -1065.5201 0.0000 25857.7015 4890.6478 42111.1692 298.7480 37220.5214 42150.8244 296.9889 TMD 100000 Domain: 1 0.555591 1.06965 TMD 100000 Domain: 2 0.555591 0.817744 TMD 100000 Domain: 3 0.555591 1.39081 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 1311.86, 0.0130204/step Wall: 1320.5, 0.0131141/step, 0.371567 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 1744.7104 4715.5031 3584.0800 2412.2594 -37.3602 -1047.5944 0.0000 25876.2078 4915.1044 42162.9106 300.2419 37247.8062 42204.6977 297.6196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 1844.9989 4715.1648 3598.6370 2360.5180 -37.6283 -1054.4316 0.0000 25903.5351 4882.5806 42213.3745 298.2552 37330.7940 42253.1066 297.8184 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 1776.0921 4690.3427 3625.5184 2390.5331 -37.7774 -1102.0342 0.0000 25905.6392 4976.8001 42225.1139 304.0106 37248.3139 42265.1914 299.4448 LDB: ============= START OF LOAD BALANCING ============== 1324.51 LDB: ============== END OF LOAD BALANCING =============== 1324.51 LDB: =============== DONE WITH MIGRATION ================ 1324.51 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 1821.7098 4829.9210 3627.3730 2365.5240 -37.2871 -1156.3082 0.0000 25909.3555 4885.0049 42245.2930 298.4033 37360.2881 42286.8259 301.1553 LDB: ============= START OF LOAD BALANCING ============== 1325.84 LDB: ============== END OF LOAD BALANCING =============== 1325.84 LDB: =============== DONE WITH MIGRATION ================ 1325.84 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 1828.7610 4704.3165 3614.9271 2429.3019 -37.8678 -1093.8485 0.0000 25886.0152 4882.9917 42214.5972 298.2803 37331.6056 42249.9704 300.6806 PRESSURE: 100500 0 0 0 0 0 0 0 0 0 GPRESSURE: 100500 0 0 0 0 0 0 0 0 0 PRESSAVG: 100500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100500 0 0 0 0 0 0 0 0 0 ENERGY: 100500 1852.9757 4810.4555 3575.6760 2385.6661 -38.0417 -1120.4235 0.0000 25875.6346 4822.1996 42164.1423 294.5668 37341.9428 42203.2991 299.3091 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 ENERGY: 100600 1830.9021 4713.2419 3621.7862 2382.0235 -36.5484 -1080.3503 0.0000 25869.1544 4905.4087 42205.6181 299.6497 37300.2093 42246.1645 299.4062 PRESSURE: 100700 0 0 0 0 0 0 0 0 0 GPRESSURE: 100700 0 0 0 0 0 0 0 0 0 PRESSAVG: 100700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100700 0 0 0 0 0 0 0 0 0 ENERGY: 100700 1805.6450 4740.4737 3585.1368 2393.9719 -35.8372 -1083.7459 0.0000 25866.7182 4892.1388 42164.5013 298.8391 37272.3625 42204.5872 298.6159 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 ENERGY: 100800 1791.4910 4838.6373 3576.2075 2373.0277 -38.0154 -1159.0696 0.0000 25889.3779 4885.0574 42156.7139 298.4065 37271.6565 42194.2720 297.9104 PRESSURE: 100900 0 0 0 0 0 0 0 0 0 GPRESSURE: 100900 0 0 0 0 0 0 0 0 0 PRESSAVG: 100900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100900 0 0 0 0 0 0 0 0 0 ENERGY: 100900 1783.9518 4669.8624 3598.2493 2449.9844 -36.5886 -1055.2935 0.0000 25862.7488 4841.9996 42114.9141 295.7763 37272.9145 42155.1219 298.2135 TMD 101000 Domain: 1 0.550035 1.05794 TMD 101000 Domain: 2 0.550035 0.767803 TMD 101000 Domain: 3 0.550035 1.40219 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 TIMING: 101000 CPU: 1324.88, 0.0130222/step Wall: 1333.61, 0.0131086/step, 0.367769 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 1767.1680 4690.7799 3575.1844 2386.9661 -37.5854 -1070.1337 0.0000 25881.3565 4895.8579 42089.5938 299.0663 37193.7359 42132.6924 296.5104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 1791.3499 4715.5769 3556.8134 2425.4754 -36.9913 -1121.3721 0.0000 25900.3320 4808.5175 42039.7018 293.7310 37231.1842 42077.3122 293.8144 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 ENERGY: 101200 1821.5150 4752.9508 3571.7593 2379.8734 -37.2988 -1079.5303 0.0000 25879.7195 4779.3565 42068.3454 291.9497 37288.9889 42114.4843 294.9288 PRESSURE: 101300 0 0 0 0 0 0 0 0 0 GPRESSURE: 101300 0 0 0 0 0 0 0 0 0 PRESSAVG: 101300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101300 0 0 0 0 0 0 0 0 0 ENERGY: 101300 1742.6617 4727.5718 3551.8105 2426.7470 -36.1411 -1089.6128 0.0000 25887.9430 4802.5859 42013.5660 293.3687 37210.9801 42053.3841 294.0724 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 ENERGY: 101400 1799.7320 4729.4995 3548.0722 2383.5839 -35.9485 -1093.4757 0.0000 25908.5023 4900.5424 42140.5082 299.3524 37239.9658 42173.3348 296.0987 PRESSURE: 101500 0 0 0 0 0 0 0 0 0 GPRESSURE: 101500 0 0 0 0 0 0 0 0 0 PRESSAVG: 101500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101500 0 0 0 0 0 0 0 0 0 ENERGY: 101500 1832.2891 4699.7690 3560.7823 2430.8868 -36.6683 -1066.8076 0.0000 25899.7522 4863.5173 42183.5208 297.0907 37320.0035 42225.1623 297.7663 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 ENERGY: 101600 1831.7104 4750.2894 3602.2174 2432.4975 -36.6174 -1079.1741 0.0000 25915.5876 4806.6519 42223.1625 293.6170 37416.5107 42261.9856 298.4118 PRESSURE: 101700 0 0 0 0 0 0 0 0 0 GPRESSURE: 101700 0 0 0 0 0 0 0 0 0 PRESSAVG: 101700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101700 0 0 0 0 0 0 0 0 0 ENERGY: 101700 1820.6640 4667.5227 3592.6645 2415.9760 -36.5553 -1046.7231 0.0000 25945.3048 4878.4061 42237.2597 298.0002 37358.8536 42276.3202 298.6049 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 ENERGY: 101800 1806.2826 4779.4596 3608.7297 2402.2937 -36.4856 -1103.8320 0.0000 25928.8730 4818.3586 42203.6797 294.3322 37385.3212 42246.8983 298.2598 PRESSURE: 101900 0 0 0 0 0 0 0 0 0 GPRESSURE: 101900 0 0 0 0 0 0 0 0 0 PRESSAVG: 101900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101900 0 0 0 0 0 0 0 0 0 ENERGY: 101900 1805.4921 4794.9617 3593.7839 2353.1574 -36.4383 -1087.3705 0.0000 25921.9435 4908.5771 42254.1069 299.8432 37345.5298 42289.4160 299.4467 TMD 102000 Domain: 1 0.544479 1.10943 TMD 102000 Domain: 2 0.544479 0.797461 TMD 102000 Domain: 3 0.544479 1.37343 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 1337.89, 0.0130141/step Wall: 1346.71, 0.0131038/step, 0.363994 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 1800.8824 4746.1224 3585.3133 2441.3180 -36.4231 -1128.8116 0.0000 25896.7880 4942.2768 42247.4662 301.9018 37305.1894 42286.6465 300.1760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 1815.2791 4653.5683 3589.0501 2431.3234 -37.1788 -1081.8641 0.0000 25876.9187 4995.4230 42242.5197 305.1482 37247.0967 42280.6830 299.9394 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 ENERGY: 102200 1800.6828 4737.6755 3615.1729 2406.4489 -36.6585 -1089.1453 0.0000 25883.6693 4969.3911 42287.2368 303.5581 37317.8457 42329.4755 300.6304 PRESSURE: 102300 0 0 0 0 0 0 0 0 0 GPRESSURE: 102300 0 0 0 0 0 0 0 0 0 PRESSAVG: 102300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102300 0 0 0 0 0 0 0 0 0 ENERGY: 102300 1802.5826 4784.8090 3617.2632 2411.5025 -35.7125 -1078.4831 0.0000 25898.4473 4884.1173 42284.5261 298.3491 37400.4089 42324.4923 302.1782 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 ENERGY: 102400 1808.4766 4704.1480 3577.1424 2417.9889 -36.9802 -1061.9759 0.0000 25904.3095 4947.7941 42260.9033 302.2388 37313.1092 42304.9748 301.3536 PRESSURE: 102500 0 0 0 0 0 0 0 0 0 GPRESSURE: 102500 0 0 0 0 0 0 0 0 0 PRESSAVG: 102500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102500 0 0 0 0 0 0 0 0 0 ENERGY: 102500 1840.3925 4727.9722 3598.1655 2419.2152 -38.0316 -1074.9215 0.0000 25909.3388 4822.8577 42204.9888 294.6070 37382.1311 42241.8794 299.4485 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 ENERGY: 102600 1809.6329 4746.3401 3567.8646 2380.9463 -37.6745 -1090.2316 0.0000 25892.2928 4922.9716 42192.1422 300.7225 37269.1706 42227.9116 297.3307 PRESSURE: 102700 0 0 0 0 0 0 0 0 0 GPRESSURE: 102700 0 0 0 0 0 0 0 0 0 PRESSAVG: 102700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102700 0 0 0 0 0 0 0 0 0 ENERGY: 102700 1806.6673 4725.5522 3610.6795 2421.8898 -37.4397 -1075.9282 0.0000 25896.8488 4894.4656 42242.7353 298.9812 37348.2697 42282.8404 298.8119 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 ENERGY: 102800 1808.9232 4741.4115 3534.6329 2393.4578 -37.2920 -1072.7832 0.0000 25889.5599 4912.2702 42170.1803 300.0688 37257.9100 42210.1206 298.5909 PRESSURE: 102900 0 0 0 0 0 0 0 0 0 GPRESSURE: 102900 0 0 0 0 0 0 0 0 0 PRESSAVG: 102900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102900 0 0 0 0 0 0 0 0 0 ENERGY: 102900 1753.3700 4745.5269 3602.6790 2421.9724 -37.8947 -1066.8311 0.0000 25926.4117 4873.6103 42218.8444 297.7072 37345.2341 42258.4004 298.4452 TMD 103000 Domain: 1 0.538923 1.03142 TMD 103000 Domain: 2 0.538923 0.778006 TMD 103000 Domain: 3 0.538923 1.37465 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 1351.17, 0.0132795/step Wall: 1360.08, 0.0133656/step, 0.367555 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 1766.2014 4677.0088 3619.8976 2460.3339 -38.0008 -1092.1144 0.0000 25918.3832 4945.5980 42257.3077 302.1047 37311.7097 42299.0456 298.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 1839.9425 4697.7521 3607.5727 2422.9210 -37.5925 -1097.8641 0.0000 25911.4131 4913.4924 42257.6371 300.1435 37344.1447 42294.3083 300.5584 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 ENERGY: 103200 1842.7795 4793.3628 3575.7204 2384.2301 -37.0453 -1062.9281 0.0000 25916.2224 4961.8535 42374.1954 303.0976 37412.3418 42411.4298 302.8121 PRESSURE: 103300 0 0 0 0 0 0 0 0 0 GPRESSURE: 103300 0 0 0 0 0 0 0 0 0 PRESSAVG: 103300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103300 0 0 0 0 0 0 0 0 0 ENERGY: 103300 1851.3547 4713.4848 3621.2727 2364.9305 -37.1682 -1084.7734 0.0000 25929.3082 4982.2391 42340.6484 304.3429 37358.4092 42381.1012 301.9405 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 ENERGY: 103400 1828.8703 4669.7801 3611.6583 2465.1880 -37.9210 -1080.9935 0.0000 25932.6696 4901.6321 42290.8839 299.4190 37389.2518 42336.2363 302.5043 PRESSURE: 103500 0 0 0 0 0 0 0 0 0 GPRESSURE: 103500 0 0 0 0 0 0 0 0 0 PRESSAVG: 103500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103500 0 0 0 0 0 0 0 0 0 ENERGY: 103500 1840.2463 4838.1380 3565.4898 2333.9190 -38.7994 -1119.7342 0.0000 25964.5201 4895.4285 42279.2080 299.0400 37383.7795 42319.8201 302.3078 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 ENERGY: 103600 1829.2907 4802.3724 3565.8917 2379.8616 -37.8894 -1116.6260 0.0000 25948.0025 4934.2678 42305.1712 301.4125 37370.9035 42343.2076 300.5764 PRESSURE: 103700 0 0 0 0 0 0 0 0 0 GPRESSURE: 103700 0 0 0 0 0 0 0 0 0 PRESSAVG: 103700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103700 0 0 0 0 0 0 0 0 0 ENERGY: 103700 1774.5901 4773.8486 3592.0872 2342.8786 -36.7110 -1057.0423 0.0000 25922.1700 4916.8003 42228.6215 300.3455 37311.8212 42270.6902 300.7983 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 ENERGY: 103800 1792.6805 4831.3459 3567.2331 2356.4661 -36.3597 -1089.1521 0.0000 25909.1714 4928.5995 42259.9848 301.0663 37331.3853 42298.3017 300.8236 PRESSURE: 103900 0 0 0 0 0 0 0 0 0 GPRESSURE: 103900 0 0 0 0 0 0 0 0 0 PRESSAVG: 103900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103900 0 0 0 0 0 0 0 0 0 ENERGY: 103900 1863.6967 4738.0135 3613.0106 2404.7999 -36.4316 -1046.1956 0.0000 25896.7499 4883.1892 42316.8326 298.2924 37433.6434 42355.7451 300.7045 TMD 104000 Domain: 1 0.533367 1.08941 TMD 104000 Domain: 2 0.533367 0.796842 TMD 104000 Domain: 3 0.533367 1.38507 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 TIMING: 104000 CPU: 1364.4, 0.0132272/step Wall: 1373.39, 0.0133128/step, 0.362403 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 1814.5301 4736.9513 3619.9240 2409.4962 -37.0722 -1127.6944 0.0000 25903.6980 4907.6668 42227.4997 299.7876 37319.8329 42270.3476 301.4154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 1780.6134 4758.7025 3607.4831 2372.3515 -37.9473 -1068.0348 0.0000 25898.2561 4922.8199 42234.2444 300.7132 37311.4245 42273.8842 299.2225 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 ENERGY: 104200 1806.6389 4728.2904 3631.3689 2428.8569 -37.6318 -1079.5229 0.0000 25897.4837 4831.8995 42207.3836 295.1593 37375.4841 42247.9495 298.6613 LDB: ============= START OF LOAD BALANCING ============== 1377.46 LDB: ============== END OF LOAD BALANCING =============== 1377.46 LDB: =============== DONE WITH MIGRATION ================ 1377.46 PRESSURE: 104300 0 0 0 0 0 0 0 0 0 GPRESSURE: 104300 0 0 0 0 0 0 0 0 0 PRESSAVG: 104300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104300 0 0 0 0 0 0 0 0 0 ENERGY: 104300 1763.2461 4804.4040 3592.0988 2401.5241 -38.1979 -1067.0753 0.0000 25902.2370 5000.4809 42358.7177 305.4572 37358.2369 42406.3657 299.7369 LDB: ============= START OF LOAD BALANCING ============== 1378.81 LDB: ============== END OF LOAD BALANCING =============== 1378.81 LDB: =============== DONE WITH MIGRATION ================ 1378.81 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 ENERGY: 104400 1783.3890 4812.8541 3616.7188 2327.0783 -36.4271 -1055.7268 0.0000 25881.9060 4965.9380 42295.7304 303.3471 37329.7924 42336.7589 302.1366 PRESSURE: 104500 0 0 0 0 0 0 0 0 0 GPRESSURE: 104500 0 0 0 0 0 0 0 0 0 PRESSAVG: 104500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104500 0 0 0 0 0 0 0 0 0 ENERGY: 104500 1837.4344 4740.5561 3631.3307 2375.7031 -37.5142 -1097.0016 0.0000 25904.3731 4965.6033 42320.4848 303.3267 37354.8816 42356.8611 301.8581 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 ENERGY: 104600 1826.9668 4801.2021 3573.0139 2400.3368 -36.4861 -1095.7495 0.0000 25895.6674 4889.8438 42254.7953 298.6989 37364.9515 42296.8097 301.5722 PRESSURE: 104700 0 0 0 0 0 0 0 0 0 GPRESSURE: 104700 0 0 0 0 0 0 0 0 0 PRESSAVG: 104700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104700 0 0 0 0 0 0 0 0 0 ENERGY: 104700 1823.8328 4784.2916 3590.6218 2396.9806 -37.5517 -1098.7971 0.0000 25868.1048 4869.4210 42196.9038 297.4513 37327.4827 42236.1721 300.3151 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 ENERGY: 104800 1778.6049 4753.1487 3583.8653 2376.3776 -37.3314 -1026.8280 0.0000 25863.1836 4992.8706 42283.8913 304.9923 37291.0207 42326.1477 301.5450 PRESSURE: 104900 0 0 0 0 0 0 0 0 0 GPRESSURE: 104900 0 0 0 0 0 0 0 0 0 PRESSAVG: 104900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104900 0 0 0 0 0 0 0 0 0 ENERGY: 104900 1771.1495 4726.0720 3584.9166 2430.3450 -37.2737 -1071.7265 0.0000 25872.5184 4982.7098 42258.7111 304.3716 37276.0013 42305.4121 300.4950 TMD 105000 Domain: 1 0.527811 1.06708 TMD 105000 Domain: 2 0.527811 0.797898 TMD 105000 Domain: 3 0.527811 1.35777 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 1377.64, 0.0132377/step Wall: 1386.71, 0.0133248/step, 0.359029 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 1845.6585 4768.1671 3600.6020 2377.2655 -37.5893 -1077.3334 0.0000 25900.8472 4970.7976 42348.4151 303.6440 37377.6176 42392.4023 300.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 1830.9455 4820.4285 3584.9671 2380.7667 -37.2097 -1067.2551 0.0000 25911.9622 4928.3715 42352.9768 301.0524 37424.6052 42387.6538 303.7180 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 ENERGY: 105200 1772.1055 4796.3692 3566.7716 2385.2083 -37.4921 -1060.0736 0.0000 25896.3417 4942.6093 42261.8398 301.9221 37319.2305 42304.2653 302.5015 PRESSURE: 105300 0 0 0 0 0 0 0 0 0 GPRESSURE: 105300 0 0 0 0 0 0 0 0 0 PRESSAVG: 105300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105300 0 0 0 0 0 0 0 0 0 ENERGY: 105300 1804.2176 4833.3289 3622.6618 2376.9418 -37.3582 -1051.2692 0.0000 25898.8160 4938.5297 42385.8682 301.6729 37447.3385 42426.1506 301.5052 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 ENERGY: 105400 1836.7786 4720.0605 3590.5557 2400.0912 -37.3680 -1047.7805 0.0000 25906.6661 4994.3859 42363.3894 305.0849 37369.0035 42406.1882 303.8275 PRESSURE: 105500 0 0 0 0 0 0 0 0 0 GPRESSURE: 105500 0 0 0 0 0 0 0 0 0 PRESSAVG: 105500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105500 0 0 0 0 0 0 0 0 0 ENERGY: 105500 1812.8992 4841.3794 3599.8474 2338.2430 -38.0863 -1068.4163 0.0000 25899.0551 4906.9186 42291.8402 299.7419 37384.9215 42327.6334 301.4967 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 ENERGY: 105600 1783.0784 4746.4459 3591.4081 2425.8041 -38.5427 -1050.6179 0.0000 25871.1094 4960.6758 42289.3612 303.0257 37328.6854 42334.5040 302.4582 PRESSURE: 105700 0 0 0 0 0 0 0 0 0 GPRESSURE: 105700 0 0 0 0 0 0 0 0 0 PRESSAVG: 105700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105700 0 0 0 0 0 0 0 0 0 ENERGY: 105700 1805.0111 4704.3528 3527.2480 2469.5571 -37.3204 -1055.7655 0.0000 25881.1278 4954.6314 42248.8422 302.6565 37294.2108 42291.0707 302.7120 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 ENERGY: 105800 1778.3822 4830.3910 3596.0956 2397.8428 -35.9285 -1113.3709 0.0000 25875.9536 4933.6275 42262.9932 301.3734 37329.3657 42307.0765 300.5504 PRESSURE: 105900 0 0 0 0 0 0 0 0 0 GPRESSURE: 105900 0 0 0 0 0 0 0 0 0 PRESSAVG: 105900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105900 0 0 0 0 0 0 0 0 0 ENERGY: 105900 1806.6426 4721.6548 3620.3682 2364.2635 -36.8550 -1047.8029 0.0000 25885.7412 4984.5482 42298.5607 304.4839 37314.0125 42338.2696 302.5759 TMD 106000 Domain: 1 0.522255 1.05713 TMD 106000 Domain: 2 0.522255 0.775191 TMD 106000 Domain: 3 0.522255 1.35904 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 1390.82, 0.0131801/step Wall: 1399.98, 0.0132634/step, 0.353691 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 1794.4118 4864.8581 3623.6424 2366.0521 -36.4250 -1087.7785 0.0000 25898.7428 4928.1304 42351.6342 301.0376 37423.5038 42392.2078 302.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 1788.5412 4804.3322 3589.3328 2416.0238 -36.7931 -1104.7569 0.0000 25901.3463 4993.8651 42351.8915 305.0531 37358.0264 42396.2077 302.6900 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 ENERGY: 106200 1814.1626 4843.5016 3564.0021 2383.2552 -35.9947 -1079.1454 0.0000 25875.5404 4947.1737 42312.4955 302.2009 37365.3218 42350.4502 303.4995 PRESSURE: 106300 0 0 0 0 0 0 0 0 0 GPRESSURE: 106300 0 0 0 0 0 0 0 0 0 PRESSAVG: 106300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106300 0 0 0 0 0 0 0 0 0 ENERGY: 106300 1799.7554 4767.2170 3574.1728 2385.7290 -36.4983 -1108.0306 0.0000 25912.4886 5077.5909 42372.4248 310.1675 37294.8339 42413.4110 304.1709 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 ENERGY: 106400 1836.6390 4772.7646 3586.8430 2393.7680 -37.0073 -1055.0098 0.0000 25907.1289 4956.8177 42361.9442 302.7900 37405.1265 42402.0549 303.7640 PRESSURE: 106500 0 0 0 0 0 0 0 0 0 GPRESSURE: 106500 0 0 0 0 0 0 0 0 0 PRESSAVG: 106500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106500 0 0 0 0 0 0 0 0 0 ENERGY: 106500 1816.2303 4797.5388 3605.8148 2407.3755 -37.4493 -1117.4264 0.0000 25912.6188 4941.9111 42326.6136 301.8794 37384.7025 42368.0309 302.5839 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 ENERGY: 106600 1803.0215 4808.5266 3546.7488 2412.0459 -37.7545 -1078.8606 0.0000 25928.6012 4944.6966 42327.0254 302.0496 37382.3288 42368.4252 302.1289 PRESSURE: 106700 0 0 0 0 0 0 0 0 0 GPRESSURE: 106700 0 0 0 0 0 0 0 0 0 PRESSAVG: 106700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106700 0 0 0 0 0 0 0 0 0 ENERGY: 106700 1824.4700 4824.8612 3556.2759 2313.7530 -38.2968 -1060.7097 0.0000 25926.9028 4931.9600 42279.2162 301.2716 37347.2562 42319.3410 302.1377 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 ENERGY: 106800 1806.6188 4794.9491 3587.1737 2393.1670 -37.6582 -1068.5262 0.0000 25937.5476 4891.0184 42304.2900 298.7706 37413.2716 42344.0807 300.7131 PRESSURE: 106900 0 0 0 0 0 0 0 0 0 GPRESSURE: 106900 0 0 0 0 0 0 0 0 0 PRESSAVG: 106900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106900 0 0 0 0 0 0 0 0 0 ENERGY: 106900 1823.1759 4692.3425 3565.2110 2467.2125 -37.2172 -1100.5596 0.0000 25926.9782 4927.5279 42264.6713 301.0008 37337.1434 42309.2594 299.9975 TMD 107000 Domain: 1 0.516699 1.06142 TMD 107000 Domain: 2 0.516699 0.75833 TMD 107000 Domain: 3 0.516699 1.32235 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 TIMING: 107000 CPU: 1404, 0.0131791/step Wall: 1413.24, 0.0132631/step, 0.349999 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 1802.5098 4635.3419 3570.8649 2504.6789 -37.4204 -1054.3049 0.0000 25898.0154 5008.1876 42327.8732 305.9280 37319.6856 42367.7836 303.3697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 1792.3477 4698.1658 3563.4717 2398.1797 -36.4681 -1114.5366 0.0000 25942.7891 4927.4784 42171.4278 300.9978 37243.9495 42213.0315 300.7513 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 ENERGY: 107200 1741.5229 4779.8302 3572.6011 2404.8606 -36.8089 -1129.4939 0.0000 25928.0784 4901.1346 42161.7250 299.3886 37260.5904 42204.3107 297.5948 PRESSURE: 107300 0 0 0 0 0 0 0 0 0 GPRESSURE: 107300 0 0 0 0 0 0 0 0 0 PRESSAVG: 107300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107300 0 0 0 0 0 0 0 0 0 ENERGY: 107300 1870.8250 4755.8765 3575.4355 2389.6577 -37.0430 -1113.6303 0.0000 25922.1669 4833.1692 42196.4576 295.2369 37363.2883 42233.9221 298.4166 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 ENERGY: 107400 1842.9837 4666.1523 3575.2345 2425.4397 -37.7705 -1040.9484 0.0000 25888.2102 4858.9379 42178.2394 296.8110 37319.3015 42218.4232 298.9259 PRESSURE: 107500 0 0 0 0 0 0 0 0 0 GPRESSURE: 107500 0 0 0 0 0 0 0 0 0 PRESSAVG: 107500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107500 0 0 0 0 0 0 0 0 0 ENERGY: 107500 1826.2834 4777.1918 3585.9118 2374.2586 -37.1567 -1091.5113 0.0000 25904.2625 4861.9122 42201.1522 296.9927 37339.2400 42235.8908 298.5242 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 ENERGY: 107600 1783.1012 4734.3926 3562.1097 2422.7864 -37.5285 -1089.9042 0.0000 25880.7377 4908.4492 42164.1442 299.8354 37255.6949 42202.5603 299.2665 PRESSURE: 107700 0 0 0 0 0 0 0 0 0 GPRESSURE: 107700 0 0 0 0 0 0 0 0 0 PRESSAVG: 107700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107700 0 0 0 0 0 0 0 0 0 ENERGY: 107700 1793.1852 4840.1728 3592.3358 2348.8225 -36.3686 -1102.1412 0.0000 25887.2039 4926.9387 42250.1492 300.9648 37323.2105 42292.6187 299.3029 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 ENERGY: 107800 1788.1731 4835.6345 3564.0529 2376.1132 -36.9785 -1170.8668 0.0000 25903.9555 4928.4336 42188.5175 301.0562 37260.0839 42234.5437 298.9716 PRESSURE: 107900 0 0 0 0 0 0 0 0 0 GPRESSURE: 107900 0 0 0 0 0 0 0 0 0 PRESSAVG: 107900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107900 0 0 0 0 0 0 0 0 0 ENERGY: 107900 1771.8458 4675.0691 3609.1978 2458.0450 -36.9516 -1051.6014 0.0000 25906.8777 4841.4067 42173.8890 295.7401 37332.4823 42216.5447 299.3583 TMD 108000 Domain: 1 0.511143 1.03233 TMD 108000 Domain: 2 0.511143 0.751114 TMD 108000 Domain: 3 0.511143 1.3555 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 1417.19, 0.0131921/step Wall: 1426.51, 0.0132748/step, 0.346619 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 1784.3428 4741.8105 3571.7430 2417.8811 -37.8009 -1064.1410 0.0000 25918.2958 4898.7604 42230.8916 299.2436 37332.1312 42269.9175 298.6898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 1687.2999 4728.8655 3583.0131 2384.4096 -37.4772 -1056.5253 0.0000 25909.8598 4960.4892 42159.9345 303.0143 37199.4453 42205.7107 299.8260 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 ENERGY: 108200 1762.9177 4720.2352 3555.6741 2346.3709 -36.8037 -1102.3648 0.0000 25917.2771 4924.6630 42087.9694 300.8258 37163.3064 42128.3807 295.9259 LDB: ============= START OF LOAD BALANCING ============== 1430.59 LDB: ============== END OF LOAD BALANCING =============== 1430.59 LDB: =============== DONE WITH MIGRATION ================ 1430.59 PRESSURE: 108300 0 0 0 0 0 0 0 0 0 GPRESSURE: 108300 0 0 0 0 0 0 0 0 0 PRESSAVG: 108300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108300 0 0 0 0 0 0 0 0 0 ENERGY: 108300 1823.7602 4714.7977 3580.2032 2363.6024 -35.4969 -1072.3921 0.0000 25924.4560 4821.9422 42120.8728 294.5511 37298.9306 42154.7079 295.6887 LDB: ============= START OF LOAD BALANCING ============== 1431.94 LDB: ============== END OF LOAD BALANCING =============== 1431.94 LDB: =============== DONE WITH MIGRATION ================ 1431.94 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 ENERGY: 108400 1758.2837 4766.7412 3602.6370 2364.8707 -35.9529 -1071.5311 0.0000 25893.0653 4824.3315 42102.4452 294.6970 37278.1138 42143.0516 296.3959 PRESSURE: 108500 0 0 0 0 0 0 0 0 0 GPRESSURE: 108500 0 0 0 0 0 0 0 0 0 PRESSAVG: 108500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108500 0 0 0 0 0 0 0 0 0 ENERGY: 108500 1757.4446 4705.3330 3579.5492 2387.6788 -35.7158 -1066.7367 0.0000 25895.2416 4883.4194 42106.2141 298.3064 37222.7947 42144.9377 297.4919 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 ENERGY: 108600 1779.1058 4624.0879 3578.8663 2432.5843 -36.8933 -1103.4908 0.0000 25913.6272 4952.7212 42140.6085 302.5398 37187.8874 42178.8025 298.7247 PRESSURE: 108700 0 0 0 0 0 0 0 0 0 GPRESSURE: 108700 0 0 0 0 0 0 0 0 0 PRESSAVG: 108700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108700 0 0 0 0 0 0 0 0 0 ENERGY: 108700 1774.1003 4788.9000 3608.8526 2373.9297 -36.8001 -1111.6908 0.0000 25920.3905 4794.3617 42112.0439 292.8663 37317.6822 42148.0312 296.9602 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 ENERGY: 108800 1761.8776 4715.0385 3615.4017 2382.0727 -36.6704 -1088.9176 0.0000 25947.8861 4827.1890 42123.8775 294.8716 37296.6885 42163.8102 295.6678 PRESSURE: 108900 0 0 0 0 0 0 0 0 0 GPRESSURE: 108900 0 0 0 0 0 0 0 0 0 PRESSAVG: 108900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108900 0 0 0 0 0 0 0 0 0 ENERGY: 108900 1799.9538 4651.6733 3588.9196 2424.5789 -36.2581 -1104.8379 0.0000 25940.7112 4907.3153 42172.0562 299.7661 37264.7408 42208.6920 295.8134 TMD 109000 Domain: 1 0.505588 1.04337 TMD 109000 Domain: 2 0.505588 0.756832 TMD 109000 Domain: 3 0.505588 1.35235 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 1430.43, 0.0132427/step Wall: 1439.84, 0.0133267/step, 0.344272 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 1763.7967 4766.6942 3582.8529 2383.9217 -36.8625 -1093.2514 0.0000 25937.8804 4881.7978 42186.8296 298.2074 37305.0319 42231.3341 297.7821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 1849.2102 4629.1722 3591.8978 2449.8602 -36.7040 -1075.0777 0.0000 25933.3273 4837.1718 42178.8579 295.4814 37341.6861 42222.2569 299.1479 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 ENERGY: 109200 1833.7756 4752.4802 3545.2219 2361.8864 -36.5120 -1125.8734 0.0000 25931.2515 4933.4047 42195.6348 301.3598 37262.2302 42237.1567 298.6145 PRESSURE: 109300 0 0 0 0 0 0 0 0 0 GPRESSURE: 109300 0 0 0 0 0 0 0 0 0 PRESSAVG: 109300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109300 0 0 0 0 0 0 0 0 0 ENERGY: 109300 1749.7701 4737.7368 3591.7124 2411.4814 -36.4951 -1081.5111 0.0000 25900.3959 4897.4973 42170.5876 299.1664 37273.0904 42214.6790 298.0330 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 ENERGY: 109400 1816.4093 4775.7938 3577.1629 2369.6627 -35.2659 -1125.9440 0.0000 25910.9240 4980.7195 42269.4622 304.2501 37288.7427 42309.7617 300.7368 PRESSURE: 109500 0 0 0 0 0 0 0 0 0 GPRESSURE: 109500 0 0 0 0 0 0 0 0 0 PRESSAVG: 109500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109500 0 0 0 0 0 0 0 0 0 ENERGY: 109500 1860.0618 4791.0078 3555.9199 2417.1818 -35.6508 -1090.7194 0.0000 25893.8205 4871.7800 42263.4017 297.5954 37391.6217 42302.4481 300.6394 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 ENERGY: 109600 1836.8746 4756.2997 3544.6818 2404.6458 -36.3415 -1067.6649 0.0000 25927.5979 4994.3533 42360.4467 305.0829 37366.0935 42402.6448 302.8123 PRESSURE: 109700 0 0 0 0 0 0 0 0 0 GPRESSURE: 109700 0 0 0 0 0 0 0 0 0 PRESSAVG: 109700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109700 0 0 0 0 0 0 0 0 0 ENERGY: 109700 1828.2626 4779.3868 3531.2457 2369.4053 -37.6605 -1063.5826 0.0000 25915.2643 4994.2848 42316.6063 305.0787 37322.3215 42353.1861 304.2457 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 ENERGY: 109800 1848.3984 4677.7281 3565.3135 2469.4678 -37.4216 -1087.8236 0.0000 25893.9516 4922.9794 42252.5937 300.7230 37329.6143 42296.0693 301.9369 PRESSURE: 109900 0 0 0 0 0 0 0 0 0 GPRESSURE: 109900 0 0 0 0 0 0 0 0 0 PRESSAVG: 109900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109900 0 0 0 0 0 0 0 0 0 ENERGY: 109900 1815.7117 4782.2103 3590.3417 2395.4469 -38.2357 -1052.6050 0.0000 25901.4135 4882.9233 42277.2068 298.2761 37394.2834 42317.6681 300.8694 TMD 110000 Domain: 1 0.500032 1.0436 TMD 110000 Domain: 2 0.500032 0.757757 TMD 110000 Domain: 3 0.500032 1.37565 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 TIMING: 110000 CPU: 1443.64, 0.0132145/step Wall: 1453.14, 0.0133017/step, 0.339932 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 1832.5022 4718.9890 3598.1599 2399.4224 -37.5008 -1075.3551 0.0000 25898.1449 4952.3895 42286.7520 302.5195 37334.3624 42328.2451 301.0796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 1780.0741 4767.3001 3591.6622 2342.7993 -37.6080 -1022.9203 0.0000 25889.7060 4913.1043 42224.1177 300.1198 37311.0134 42261.0362 303.1207 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 ENERGY: 110200 1820.4737 4698.2171 3604.5169 2427.8108 -37.2790 -1117.0640 0.0000 25910.0794 4916.4656 42223.2205 300.3251 37306.7550 42258.8623 300.2052 PRESSURE: 110300 0 0 0 0 0 0 0 0 0 GPRESSURE: 110300 0 0 0 0 0 0 0 0 0 PRESSAVG: 110300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110300 0 0 0 0 0 0 0 0 0 ENERGY: 110300 1757.7669 4782.5887 3575.8483 2375.8719 -36.9764 -1055.9542 0.0000 25885.3884 4885.3431 42169.8768 298.4239 37284.5337 42207.2928 299.5565 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 ENERGY: 110400 1792.9673 4806.7615 3591.7724 2347.1391 -37.6833 -1110.2547 0.0000 25893.5401 4847.0904 42131.3328 296.0873 37284.2424 42166.1091 297.4121 PRESSURE: 110500 0 0 0 0 0 0 0 0 0 GPRESSURE: 110500 0 0 0 0 0 0 0 0 0 PRESSAVG: 110500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110500 0 0 0 0 0 0 0 0 0 ENERGY: 110500 1755.2930 4726.8045 3579.2189 2421.6855 -36.6304 -1105.9594 0.0000 25905.3289 4838.2637 42084.0047 295.5481 37245.7410 42124.8374 297.2134 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 ENERGY: 110600 1767.3079 4653.0440 3588.3681 2469.8865 -36.8018 -1072.3800 0.0000 25890.1367 4806.8561 42066.4174 293.6295 37259.5613 42100.8792 295.8783 PRESSURE: 110700 0 0 0 0 0 0 0 0 0 GPRESSURE: 110700 0 0 0 0 0 0 0 0 0 PRESSAVG: 110700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110700 0 0 0 0 0 0 0 0 0 ENERGY: 110700 1783.7773 4638.0571 3594.2287 2397.8996 -39.3435 -1088.5838 0.0000 25905.9647 4825.6372 42017.6373 294.7768 37192.0001 42061.9533 293.1605 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 ENERGY: 110800 1759.6322 4694.9560 3565.7748 2396.5719 -38.0745 -1085.5022 0.0000 25912.2726 4781.9441 41987.5749 292.1078 37205.6308 42026.5733 294.6401 PRESSURE: 110900 0 0 0 0 0 0 0 0 0 GPRESSURE: 110900 0 0 0 0 0 0 0 0 0 PRESSAVG: 110900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110900 0 0 0 0 0 0 0 0 0 ENERGY: 110900 1743.0859 4707.0977 3593.3342 2407.4745 -38.3653 -1120.1542 0.0000 25896.2566 4840.0037 42028.7331 295.6544 37188.7294 42072.1843 292.4044 TMD 111000 Domain: 1 0.494476 1.09371 TMD 111000 Domain: 2 0.494476 0.772352 TMD 111000 Domain: 3 0.494476 1.31585 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 1456.89, 0.013248/step Wall: 1466.47, 0.0133308/step, 0.336973 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 1740.0274 4750.1941 3615.6633 2348.1272 -38.9958 -1091.2796 0.0000 25912.9623 4837.5705 42074.2695 295.5057 37236.6990 42113.0012 293.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 1795.9106 4756.0013 3583.3510 2384.0647 -38.8502 -1101.1919 0.0000 25907.7718 4942.4352 42229.4925 301.9115 37287.0573 42264.2201 297.9964 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 ENERGY: 111200 1808.5090 4699.3698 3570.9516 2400.5040 -38.2820 -1093.7305 0.0000 25916.0833 4946.3450 42209.7502 302.1503 37263.4051 42251.8749 300.7236 PRESSURE: 111300 0 0 0 0 0 0 0 0 0 GPRESSURE: 111300 0 0 0 0 0 0 0 0 0 PRESSAVG: 111300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111300 0 0 0 0 0 0 0 0 0 ENERGY: 111300 1813.3304 4736.6923 3564.7806 2397.4436 -39.2311 -1116.4148 0.0000 25934.8271 4912.5123 42203.9404 300.0836 37291.4281 42247.7653 298.4262 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 ENERGY: 111400 1791.1112 4707.9396 3636.7970 2374.8821 -39.3781 -1112.6653 0.0000 25940.0945 4899.3273 42198.1083 299.2782 37298.7810 42240.7044 298.3801 PRESSURE: 111500 0 0 0 0 0 0 0 0 0 GPRESSURE: 111500 0 0 0 0 0 0 0 0 0 PRESSAVG: 111500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111500 0 0 0 0 0 0 0 0 0 ENERGY: 111500 1818.7792 4696.1972 3604.2439 2339.3952 -39.4189 -1057.3007 0.0000 25927.0803 4886.3483 42175.3247 298.4854 37288.9764 42214.8999 298.9025 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 ENERGY: 111600 1845.3278 4762.1513 3566.8099 2352.4530 -37.3907 -1082.9239 0.0000 25920.3211 4883.0236 42209.7723 298.2823 37326.7486 42249.0337 298.8254 PRESSURE: 111700 0 0 0 0 0 0 0 0 0 GPRESSURE: 111700 0 0 0 0 0 0 0 0 0 PRESSAVG: 111700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111700 0 0 0 0 0 0 0 0 0 ENERGY: 111700 1845.4074 4796.3567 3555.0249 2417.6197 -38.1932 -1136.8409 0.0000 25934.4696 4813.9478 42187.7921 294.0627 37373.8443 42224.3865 297.8451 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 ENERGY: 111800 1838.9330 4719.6708 3561.5204 2420.4056 -38.4097 -1080.5658 0.0000 25911.3862 4840.8315 42173.7720 295.7049 37332.9405 42214.9238 297.9557 PRESSURE: 111900 0 0 0 0 0 0 0 0 0 GPRESSURE: 111900 0 0 0 0 0 0 0 0 0 PRESSAVG: 111900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111900 0 0 0 0 0 0 0 0 0 ENERGY: 111900 1850.0123 4844.6414 3568.8775 2331.2145 -37.5723 -1147.5245 0.0000 25916.5926 4950.5425 42276.7839 302.4067 37326.2415 42314.7336 301.6441 TMD 112000 Domain: 1 0.48892 1.05904 TMD 112000 Domain: 2 0.48892 0.777282 TMD 112000 Domain: 3 0.48892 1.37323 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 1469.92, 0.0130319/step Wall: 1479.61, 0.0131319/step, 0.328298 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 1811.6224 4752.0940 3592.1022 2364.3041 -38.0101 -1091.8743 0.0000 25922.5780 4955.2278 42268.0441 302.6929 37312.8163 42312.3110 301.5641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 1811.1811 4736.2691 3590.3184 2391.5694 -37.9354 -1112.4370 0.0000 25905.0368 4938.1243 42222.1267 301.6481 37284.0024 42266.2264 300.2913 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 ENERGY: 112200 1755.7472 4789.5316 3605.6618 2376.3774 -38.1557 -1099.1854 0.0000 25908.4226 4887.0807 42185.4803 298.5301 37298.3996 42225.7127 300.0710 LDB: ============= START OF LOAD BALANCING ============== 1483.61 LDB: ============== END OF LOAD BALANCING =============== 1483.61 LDB: =============== DONE WITH MIGRATION ================ 1483.61 PRESSURE: 112300 0 0 0 0 0 0 0 0 0 GPRESSURE: 112300 0 0 0 0 0 0 0 0 0 PRESSAVG: 112300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112300 0 0 0 0 0 0 0 0 0 ENERGY: 112300 1783.8759 4868.5763 3598.2175 2303.4323 -38.1880 -1035.4730 0.0000 25899.8071 4931.1931 42311.4413 301.2247 37380.2482 42350.9210 300.2096 LDB: ============= START OF LOAD BALANCING ============== 1484.95 LDB: ============== END OF LOAD BALANCING =============== 1484.95 LDB: =============== DONE WITH MIGRATION ================ 1484.95 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 ENERGY: 112400 1861.9259 4745.0283 3578.9064 2443.2314 -38.5959 -1089.1595 0.0000 25910.1993 4887.8254 42299.3614 298.5756 37411.5360 42336.4895 302.3533 PRESSURE: 112500 0 0 0 0 0 0 0 0 0 GPRESSURE: 112500 0 0 0 0 0 0 0 0 0 PRESSAVG: 112500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112500 0 0 0 0 0 0 0 0 0 ENERGY: 112500 1817.7809 4752.3851 3593.5487 2392.4336 -37.3566 -1088.9180 0.0000 25923.8048 4945.8263 42299.5049 302.1186 37353.6786 42340.1416 301.9534 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 ENERGY: 112600 1772.3048 4761.8253 3562.5340 2443.0547 -38.8366 -1116.6172 0.0000 25940.6358 4878.3194 42203.2202 297.9949 37324.9008 42241.0923 299.9029 PRESSURE: 112700 0 0 0 0 0 0 0 0 0 GPRESSURE: 112700 0 0 0 0 0 0 0 0 0 PRESSAVG: 112700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112700 0 0 0 0 0 0 0 0 0 ENERGY: 112700 1747.3135 4751.7812 3609.1287 2415.3945 -37.9886 -1106.8256 0.0000 25909.6610 4902.5172 42190.9819 299.4730 37288.4647 42235.4276 298.5886 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 ENERGY: 112800 1743.2459 4760.3204 3595.4091 2390.0895 -38.8045 -1117.6397 0.0000 25917.7860 4946.6246 42197.0314 302.1674 37250.4067 42240.5401 298.1999 PRESSURE: 112900 0 0 0 0 0 0 0 0 0 GPRESSURE: 112900 0 0 0 0 0 0 0 0 0 PRESSAVG: 112900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112900 0 0 0 0 0 0 0 0 0 ENERGY: 112900 1816.3096 4736.0051 3614.5335 2411.8646 -38.8726 -1115.3694 0.0000 25917.5524 4799.5931 42141.6162 293.1859 37342.0232 42182.8099 297.2748 TMD 113000 Domain: 1 0.483364 1.05283 TMD 113000 Domain: 2 0.483364 0.755527 TMD 113000 Domain: 3 0.483364 1.34817 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 TIMING: 113000 CPU: 1482.94, 0.0130156/step Wall: 1492.72, 0.0131163/step, 0.324264 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 1777.2024 4790.3519 3600.9862 2393.4547 -38.5974 -1141.8794 0.0000 25901.0300 4885.3565 42167.9050 298.4248 37282.5485 42207.8292 297.5926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 1780.8076 4759.3983 3568.6712 2365.9852 -38.6093 -1073.8022 0.0000 25910.1718 4932.2910 42204.9136 301.2918 37272.6226 42244.2410 300.6890 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 ENERGY: 113200 1791.5492 4748.1041 3584.1219 2389.8977 -38.0393 -1124.0967 0.0000 25927.8719 4933.8672 42213.2760 301.3881 37279.4088 42257.9131 298.9429 PRESSURE: 113300 0 0 0 0 0 0 0 0 0 GPRESSURE: 113300 0 0 0 0 0 0 0 0 0 PRESSAVG: 113300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113300 0 0 0 0 0 0 0 0 0 ENERGY: 113300 1788.8251 4716.4451 3575.3975 2392.5740 -38.1958 -1096.6439 0.0000 25941.3347 4963.8215 42243.5582 303.2178 37279.7367 42280.2713 299.9375 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 ENERGY: 113400 1799.3043 4759.8335 3580.8971 2346.4718 -38.3166 -1079.3723 0.0000 25925.2766 4880.5103 42174.6047 298.1287 37294.0945 42217.9796 298.7541 PRESSURE: 113500 0 0 0 0 0 0 0 0 0 GPRESSURE: 113500 0 0 0 0 0 0 0 0 0 PRESSAVG: 113500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113500 0 0 0 0 0 0 0 0 0 ENERGY: 113500 1734.2697 4845.4207 3577.0637 2311.8978 -38.0242 -1077.5665 0.0000 25928.6957 4882.6209 42164.3778 298.2577 37281.7569 42199.9398 299.2097 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 ENERGY: 113600 1754.8987 4685.9224 3556.3535 2422.3840 -37.6830 -1097.9921 0.0000 25929.5407 4964.1525 42177.5767 303.2381 37213.4242 42221.2152 297.3208 PRESSURE: 113700 0 0 0 0 0 0 0 0 0 GPRESSURE: 113700 0 0 0 0 0 0 0 0 0 PRESSAVG: 113700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113700 0 0 0 0 0 0 0 0 0 ENERGY: 113700 1800.5975 4755.2684 3590.0251 2378.1442 -38.3788 -1082.3801 0.0000 25942.5010 4867.4237 42213.2009 297.3293 37345.7772 42250.4756 299.3895 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 ENERGY: 113800 1770.8911 4706.4206 3587.6094 2416.1401 -37.6341 -1039.9385 0.0000 25905.4943 4875.7555 42184.7384 297.8383 37308.9829 42227.7894 300.1864 PRESSURE: 113900 0 0 0 0 0 0 0 0 0 GPRESSURE: 113900 0 0 0 0 0 0 0 0 0 PRESSAVG: 113900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113900 0 0 0 0 0 0 0 0 0 ENERGY: 113900 1746.3524 4707.4254 3552.5210 2445.3737 -36.4626 -1106.9860 0.0000 25926.0396 4942.0674 42176.3309 301.8890 37234.2635 42218.1701 298.9433 TMD 114000 Domain: 1 0.477808 1.03551 TMD 114000 Domain: 2 0.477808 0.761313 TMD 114000 Domain: 3 0.477808 1.3771 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 1495.93, 0.0129849/step Wall: 1505.8, 0.0130803/step, 0.31974 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 1798.0460 4753.8274 3533.9284 2393.5072 -38.5545 -1125.3256 0.0000 25944.5703 4864.4357 42124.4349 297.1468 37259.9992 42167.7274 298.0664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 1777.0183 4761.1350 3586.6386 2379.3231 -38.7070 -1085.4025 0.0000 25939.4854 4800.3223 42119.8132 293.2304 37319.4909 42153.8857 297.9224 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 ENERGY: 114200 1797.6943 4694.5444 3538.0475 2476.0385 -38.3758 -1132.0113 0.0000 25934.2497 4895.9012 42166.0885 299.0689 37270.1873 42209.1286 298.1190 PRESSURE: 114300 0 0 0 0 0 0 0 0 0 GPRESSURE: 114300 0 0 0 0 0 0 0 0 0 PRESSAVG: 114300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114300 0 0 0 0 0 0 0 0 0 ENERGY: 114300 1783.1502 4705.8613 3608.4669 2429.4052 -38.6804 -1096.2539 0.0000 25914.3401 4858.1485 42164.4380 296.7628 37306.2894 42205.4369 297.8389 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 ENERGY: 114400 1806.5877 4724.3589 3620.8485 2427.5439 -38.5149 -1132.9478 0.0000 25901.5104 4895.9935 42205.3802 299.0745 37309.3867 42246.0284 300.2257 PRESSURE: 114500 0 0 0 0 0 0 0 0 0 GPRESSURE: 114500 0 0 0 0 0 0 0 0 0 PRESSAVG: 114500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114500 0 0 0 0 0 0 0 0 0 ENERGY: 114500 1817.0001 4737.8943 3613.7330 2435.7680 -40.1659 -1092.2161 0.0000 25912.3092 4826.2354 42210.5579 294.8133 37384.3225 42248.6509 300.9431 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 ENERGY: 114600 1746.9657 4697.4927 3621.6806 2388.7291 -39.1383 -1105.7655 0.0000 25917.5950 4974.0771 42201.6365 303.8443 37227.5593 42240.3134 299.4962 PRESSURE: 114700 0 0 0 0 0 0 0 0 0 GPRESSURE: 114700 0 0 0 0 0 0 0 0 0 PRESSAVG: 114700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114700 0 0 0 0 0 0 0 0 0 ENERGY: 114700 1723.3158 4754.4741 3613.5165 2402.4246 -38.5683 -1075.9434 0.0000 25919.4031 4927.5377 42226.1600 301.0014 37298.6223 42269.8633 298.6097 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 ENERGY: 114800 1798.3026 4729.4107 3594.2039 2399.4888 -38.1957 -1106.5272 0.0000 25914.4127 4846.3852 42137.4810 296.0442 37291.0958 42175.7524 297.7466 PRESSURE: 114900 0 0 0 0 0 0 0 0 0 GPRESSURE: 114900 0 0 0 0 0 0 0 0 0 PRESSAVG: 114900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114900 0 0 0 0 0 0 0 0 0 ENERGY: 114900 1786.7283 4812.3954 3569.3720 2372.3687 -37.5498 -1106.8651 0.0000 25944.0596 4796.2262 42136.7353 292.9802 37340.5091 42169.4656 296.3368 TMD 115000 Domain: 1 0.472252 1.0334 TMD 115000 Domain: 2 0.472252 0.721083 TMD 115000 Domain: 3 0.472252 1.33879 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 1508.93, 0.0130068/step Wall: 1518.9, 0.0131006/step, 0.316598 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 1732.9443 4706.2376 3547.6772 2406.0844 -38.5452 -1077.2855 0.0000 25939.1317 4921.7561 42138.0005 300.6483 37216.2443 42175.9697 297.6431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 1786.3309 4790.7058 3560.3640 2343.9970 -38.6857 -1130.5629 0.0000 25957.7901 4853.4072 42123.3465 296.4731 37269.9393 42159.6271 296.3637 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 ENERGY: 115200 1749.3999 4734.2586 3543.1032 2348.2644 -39.1389 -1062.1601 0.0000 25958.8173 4820.0988 42052.6433 294.4385 37232.5445 42092.2902 294.2799 PRESSURE: 115300 0 0 0 0 0 0 0 0 0 GPRESSURE: 115300 0 0 0 0 0 0 0 0 0 PRESSAVG: 115300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115300 0 0 0 0 0 0 0 0 0 ENERGY: 115300 1782.4633 4745.4160 3582.7136 2341.9602 -38.5425 -1127.7075 0.0000 25949.4612 4818.3005 42054.0649 294.3286 37235.7644 42093.2539 295.0857 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 ENERGY: 115400 1792.5723 4684.3429 3584.0976 2413.9645 -37.1689 -1079.8182 0.0000 25944.1641 4842.9477 42145.1019 295.8342 37302.1542 42183.3058 295.1367 PRESSURE: 115500 0 0 0 0 0 0 0 0 0 GPRESSURE: 115500 0 0 0 0 0 0 0 0 0 PRESSAVG: 115500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115500 0 0 0 0 0 0 0 0 0 ENERGY: 115500 1769.1962 4776.4308 3586.3319 2410.9275 -36.8732 -1072.8073 0.0000 25926.3486 4818.7713 42178.3258 294.3574 37359.5545 42212.7148 295.9814 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 ENERGY: 115600 1709.5442 4814.2721 3591.5231 2390.9510 -38.0066 -1065.7202 0.0000 25939.3049 4853.9485 42195.8170 296.5062 37341.8686 42240.5166 297.7745 PRESSURE: 115700 0 0 0 0 0 0 0 0 0 GPRESSURE: 115700 0 0 0 0 0 0 0 0 0 PRESSAVG: 115700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115700 0 0 0 0 0 0 0 0 0 ENERGY: 115700 1741.9710 4730.1717 3584.7818 2447.1768 -38.1546 -1064.7654 0.0000 25941.8425 4878.9606 42221.9844 298.0341 37343.0237 42264.6857 299.6822 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 ENERGY: 115800 1781.8242 4846.0416 3537.9058 2332.8665 -38.3644 -1067.2263 0.0000 25922.2481 4903.0333 42218.3289 299.5046 37315.2956 42262.5861 299.2752 PRESSURE: 115900 0 0 0 0 0 0 0 0 0 GPRESSURE: 115900 0 0 0 0 0 0 0 0 0 PRESSAVG: 115900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115900 0 0 0 0 0 0 0 0 0 ENERGY: 115900 1781.8215 4664.8356 3562.8249 2380.3850 -38.1160 -1087.2062 0.0000 25922.6632 5008.8985 42196.1066 305.9714 37187.2080 42240.3514 299.3348 TMD 116000 Domain: 1 0.466696 1.02544 TMD 116000 Domain: 2 0.466696 0.749624 TMD 116000 Domain: 3 0.466696 1.33587 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 TIMING: 116000 CPU: 1521.91, 0.0129791/step Wall: 1531.97, 0.0130713/step, 0.312259 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 1834.5080 4624.3512 3591.7497 2435.3102 -38.8137 -1090.0684 0.0000 25946.4982 4899.7826 42203.3178 299.3060 37303.5352 42241.6178 298.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 1778.1829 4777.9837 3550.5674 2408.3410 -38.2229 -1117.5733 0.0000 25936.4844 4889.4624 42185.2255 298.6756 37295.7632 42227.8782 298.2458 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 ENERGY: 116200 1795.9566 4752.1110 3569.0308 2376.0176 -39.3347 -1076.0086 0.0000 25905.3110 4884.3884 42167.4720 298.3656 37283.0836 42210.2613 297.2901 LDB: ============= START OF LOAD BALANCING ============== 1535.98 LDB: ============== END OF LOAD BALANCING =============== 1535.98 LDB: =============== DONE WITH MIGRATION ================ 1535.98 PRESSURE: 116300 0 0 0 0 0 0 0 0 0 GPRESSURE: 116300 0 0 0 0 0 0 0 0 0 PRESSAVG: 116300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116300 0 0 0 0 0 0 0 0 0 ENERGY: 116300 1839.5279 4680.8826 3536.8213 2382.6803 -38.9786 -1106.7309 0.0000 25908.6908 4900.8168 42103.7102 299.3692 37202.8934 42142.3841 299.0113 LDB: ============= START OF LOAD BALANCING ============== 1537.31 LDB: ============== END OF LOAD BALANCING =============== 1537.31 LDB: =============== DONE WITH MIGRATION ================ 1537.31 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 ENERGY: 116400 1798.2157 4617.3114 3614.7486 2395.6496 -37.7904 -1041.2469 0.0000 25908.0259 4840.2736 42095.1876 295.6709 37254.9139 42130.6693 296.3665 PRESSURE: 116500 0 0 0 0 0 0 0 0 0 GPRESSURE: 116500 0 0 0 0 0 0 0 0 0 PRESSAVG: 116500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116500 0 0 0 0 0 0 0 0 0 ENERGY: 116500 1823.9749 4685.7321 3589.5457 2396.2492 -37.7196 -1139.7367 0.0000 25940.3039 4856.1455 42114.4952 296.6404 37258.3496 42154.7475 296.4102 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 ENERGY: 116600 1774.4356 4652.1310 3559.0946 2421.9864 -38.4447 -1081.5830 0.0000 25904.9690 4891.6646 42084.2534 298.8101 37192.5889 42129.1830 295.1219 PRESSURE: 116700 0 0 0 0 0 0 0 0 0 GPRESSURE: 116700 0 0 0 0 0 0 0 0 0 PRESSAVG: 116700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116700 0 0 0 0 0 0 0 0 0 ENERGY: 116700 1799.5277 4701.6212 3602.2635 2410.7448 -39.3280 -1068.7957 0.0000 25906.8638 4801.6611 42114.5584 293.3122 37312.8973 42155.9935 296.7761 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 ENERGY: 116800 1772.7567 4705.4640 3543.3059 2488.6765 -38.7995 -1073.5361 0.0000 25886.3620 4846.4320 42130.6616 296.0470 37284.2296 42170.0832 296.1349 PRESSURE: 116900 0 0 0 0 0 0 0 0 0 GPRESSURE: 116900 0 0 0 0 0 0 0 0 0 PRESSAVG: 116900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116900 0 0 0 0 0 0 0 0 0 ENERGY: 116900 1800.3358 4809.5480 3591.9911 2405.0906 -39.2244 -1126.4257 0.0000 25882.7585 4825.9463 42150.0202 294.7957 37324.0739 42196.0012 297.5801 TMD 117000 Domain: 1 0.46114 1.02159 TMD 117000 Domain: 2 0.46114 0.763122 TMD 117000 Domain: 3 0.46114 1.40327 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 1534.92, 0.0130111/step Wall: 1545.08, 0.013107/step, 0.30947 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 1840.0126 4780.6870 3563.2355 2326.1319 -39.1250 -1094.0673 0.0000 25887.8547 4931.6738 42196.4031 301.2541 37264.7294 42231.0095 299.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 1813.6916 4773.6110 3562.5910 2415.7660 -39.0642 -1091.1201 0.0000 25894.5751 4906.6083 42236.6587 299.7229 37330.0504 42274.5204 300.0192 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 ENERGY: 117200 1787.8484 4658.7943 3532.7400 2503.1532 -38.8121 -1106.1902 0.0000 25893.4171 4942.6421 42173.5927 301.9241 37230.9506 42220.8380 301.4972 PRESSURE: 117300 0 0 0 0 0 0 0 0 0 GPRESSURE: 117300 0 0 0 0 0 0 0 0 0 PRESSAVG: 117300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117300 0 0 0 0 0 0 0 0 0 ENERGY: 117300 1781.0738 4750.8319 3610.4028 2449.2936 -39.4565 -1122.8502 0.0000 25908.8320 4901.3766 42239.5040 299.4034 37338.1274 42284.6040 298.9848 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 ENERGY: 117400 1789.5693 4738.6197 3599.4988 2422.0431 -38.9579 -1066.1339 0.0000 25897.1509 4935.9826 42277.7725 301.5173 37341.7899 42318.9002 300.4958 PRESSURE: 117500 0 0 0 0 0 0 0 0 0 GPRESSURE: 117500 0 0 0 0 0 0 0 0 0 PRESSAVG: 117500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117500 0 0 0 0 0 0 0 0 0 ENERGY: 117500 1871.1127 4726.4149 3584.0636 2409.6987 -38.3386 -1061.8618 0.0000 25869.1560 4943.6548 42303.9003 301.9859 37360.2455 42346.7146 301.8997 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 ENERGY: 117600 1771.1639 4802.1501 3564.0992 2388.1981 -39.1074 -1115.2989 0.0000 25906.1217 4945.6379 42222.9646 302.1071 37277.3267 42261.1081 301.4933 PRESSURE: 117700 0 0 0 0 0 0 0 0 0 GPRESSURE: 117700 0 0 0 0 0 0 0 0 0 PRESSAVG: 117700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117700 0 0 0 0 0 0 0 0 0 ENERGY: 117700 1806.1418 4717.1863 3601.9300 2392.7977 -38.7145 -1057.4424 0.0000 25914.0552 4882.7640 42218.7181 298.2664 37335.9541 42256.5705 299.7160 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 ENERGY: 117800 1805.3956 4760.8082 3601.2238 2375.1825 -38.7643 -1094.9981 0.0000 25903.6921 4840.8592 42153.3989 295.7066 37312.5397 42197.4879 298.5322 PRESSURE: 117900 0 0 0 0 0 0 0 0 0 GPRESSURE: 117900 0 0 0 0 0 0 0 0 0 PRESSAVG: 117900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117900 0 0 0 0 0 0 0 0 0 ENERGY: 117900 1815.4427 4756.8631 3596.6076 2422.8540 -38.7390 -1063.9256 0.0000 25880.7416 4818.4434 42188.2878 294.3373 37369.8444 42221.3342 298.3940 TMD 118000 Domain: 1 0.455584 1.0185 TMD 118000 Domain: 2 0.455584 0.728649 TMD 118000 Domain: 3 0.455584 1.37268 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 1547.91, 0.0129832/step Wall: 1558.16, 0.013083/step, 0.305271 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 1830.8911 4693.5478 3564.6868 2443.3843 -38.5586 -1094.9005 0.0000 25913.8203 4898.8707 42211.7419 299.2503 37312.8712 42248.3197 299.3837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 1795.4365 4713.8133 3593.5932 2452.3034 -38.2802 -1096.1302 0.0000 25902.5988 4844.8088 42168.1437 295.9479 37323.3349 42205.8065 299.1686 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 ENERGY: 118200 1769.6481 4799.1216 3608.6071 2376.0712 -38.3664 -1120.4885 0.0000 25890.4298 4931.0944 42216.1172 301.2187 37285.0228 42254.6595 299.3496 PRESSURE: 118300 0 0 0 0 0 0 0 0 0 GPRESSURE: 118300 0 0 0 0 0 0 0 0 0 PRESSAVG: 118300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118300 0 0 0 0 0 0 0 0 0 ENERGY: 118300 1745.7881 4739.7539 3583.1568 2379.0107 -37.2431 -1078.7369 0.0000 25919.5903 4931.1256 42182.4455 301.2206 37251.3200 42223.2076 298.2908 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 ENERGY: 118400 1798.7057 4751.3755 3603.2338 2415.3658 -36.7358 -1099.6320 0.0000 25968.3913 4820.4871 42221.1915 294.4622 37400.7043 42259.0528 297.7982 PRESSURE: 118500 0 0 0 0 0 0 0 0 0 GPRESSURE: 118500 0 0 0 0 0 0 0 0 0 PRESSAVG: 118500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118500 0 0 0 0 0 0 0 0 0 ENERGY: 118500 1843.5836 4713.3756 3545.7818 2381.6930 -36.3134 -1102.5494 0.0000 25964.5959 4867.5003 42177.6674 297.3340 37310.1671 42217.3667 298.1808 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 ENERGY: 118600 1788.1115 4755.2318 3557.1636 2431.9727 -36.6447 -1130.0266 0.0000 25953.9223 4863.3849 42183.1156 297.0826 37319.7307 42221.7534 297.0996 PRESSURE: 118700 0 0 0 0 0 0 0 0 0 GPRESSURE: 118700 0 0 0 0 0 0 0 0 0 PRESSAVG: 118700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118700 0 0 0 0 0 0 0 0 0 ENERGY: 118700 1843.0312 4764.6798 3565.9073 2377.8622 -38.6679 -1136.4728 0.0000 25950.5542 4892.9794 42219.8734 298.8904 37326.8940 42260.0146 298.1735 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 ENERGY: 118800 1767.2947 4761.7550 3565.4387 2397.9694 -38.7016 -1103.0779 0.0000 25929.8883 4885.4188 42165.9854 298.4286 37280.5667 42203.9790 297.9766 PRESSURE: 118900 0 0 0 0 0 0 0 0 0 GPRESSURE: 118900 0 0 0 0 0 0 0 0 0 PRESSAVG: 118900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118900 0 0 0 0 0 0 0 0 0 ENERGY: 118900 1732.4765 4708.0334 3586.7864 2395.4295 -38.4752 -1075.0396 0.0000 25906.3475 4959.6008 42175.1595 302.9600 37215.5586 42216.6703 299.0052 TMD 119000 Domain: 1 0.450028 0.98167 TMD 119000 Domain: 2 0.450028 0.768064 TMD 119000 Domain: 3 0.450028 1.36799 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 TIMING: 119000 CPU: 1560.91, 0.0130032/step Wall: 1571.27, 0.0131041/step, 0.302122 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 1730.3791 4743.2233 3575.8724 2371.5479 -38.5163 -1070.2658 0.0000 25911.2956 5003.0317 42226.5679 305.6130 37223.5361 42270.8045 299.8745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 1812.2975 4779.5734 3542.7512 2362.5704 -40.1535 -1089.5689 0.0000 25910.0339 4799.8656 42077.3696 293.2025 37277.5041 42115.3194 297.5084 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 ENERGY: 119200 1804.6104 4700.6628 3603.6122 2360.8460 -39.3072 -1124.5728 0.0000 25927.1531 4896.3636 42129.3680 299.0971 37233.0044 42167.8412 296.6121 PRESSURE: 119300 0 0 0 0 0 0 0 0 0 GPRESSURE: 119300 0 0 0 0 0 0 0 0 0 PRESSAVG: 119300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119300 0 0 0 0 0 0 0 0 0 ENERGY: 119300 1766.8211 4693.4073 3558.5942 2468.1495 -38.8811 -1089.0760 0.0000 25906.9486 4806.4229 42072.3865 293.6031 37265.9636 42116.1633 295.9522 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 ENERGY: 119400 1771.8206 4704.5140 3572.5505 2359.9995 -39.1255 -1069.9740 0.0000 25914.0478 4896.9676 42110.8005 299.1340 37213.8329 42148.3818 295.8452 PRESSURE: 119500 0 0 0 0 0 0 0 0 0 GPRESSURE: 119500 0 0 0 0 0 0 0 0 0 PRESSAVG: 119500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119500 0 0 0 0 0 0 0 0 0 ENERGY: 119500 1773.8843 4774.0887 3554.8025 2389.9412 -39.2947 -1061.3433 0.0000 25910.8289 4836.6535 42139.5612 295.4497 37302.9076 42182.9541 297.6569 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 ENERGY: 119600 1793.2709 4699.9656 3575.7222 2396.3138 -39.5067 -1052.5370 0.0000 25928.3455 4854.3483 42155.9225 296.5306 37301.5742 42194.1142 297.2675 PRESSURE: 119700 0 0 0 0 0 0 0 0 0 GPRESSURE: 119700 0 0 0 0 0 0 0 0 0 PRESSAVG: 119700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119700 0 0 0 0 0 0 0 0 0 ENERGY: 119700 1745.0470 4776.1052 3575.0474 2402.7577 -39.0788 -1108.4909 0.0000 25937.3659 4836.9065 42125.6600 295.4652 37288.7535 42157.7295 297.0428 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 ENERGY: 119800 1706.4084 4766.6807 3605.2812 2304.9556 -39.0237 -1029.5881 0.0000 25950.9911 4878.6258 42144.3311 298.0136 37265.7053 42180.4692 296.3389 PRESSURE: 119900 0 0 0 0 0 0 0 0 0 GPRESSURE: 119900 0 0 0 0 0 0 0 0 0 PRESSAVG: 119900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119900 0 0 0 0 0 0 0 0 0 ENERGY: 119900 1726.3200 4730.2019 3549.1345 2414.9942 -38.0934 -1136.0754 0.0000 25960.8920 4914.2674 42121.6413 300.1908 37207.3739 42168.7110 297.2497 TMD 120000 Domain: 1 0.444473 1.04005 TMD 120000 Domain: 2 0.444473 0.694633 TMD 120000 Domain: 3 0.444473 1.29791 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 1573.92, 0.0130099/step Wall: 1584.38, 0.0131138/step, 0.298702 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 1712.1484 4737.9606 3581.4131 2427.6978 -38.3923 -1059.6535 0.0000 25944.2204 4866.6936 42172.0882 297.2847 37305.3946 42214.4373 296.3688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 1735.7897 4727.3126 3586.7679 2404.1391 -37.2677 -1076.9538 0.0000 25925.5694 4889.4885 42154.8456 298.6772 37265.3571 42189.2250 297.3887 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 ENERGY: 120200 1788.5961 4601.9333 3598.1136 2463.9328 -38.4122 -1025.2613 0.0000 25902.5894 4883.4451 42174.9368 298.3080 37291.4918 42214.5059 297.0089 LDB: ============= START OF LOAD BALANCING ============== 1588.39 LDB: ============== END OF LOAD BALANCING =============== 1588.39 LDB: =============== DONE WITH MIGRATION ================ 1588.39 PRESSURE: 120300 0 0 0 0 0 0 0 0 0 GPRESSURE: 120300 0 0 0 0 0 0 0 0 0 PRESSAVG: 120300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120300 0 0 0 0 0 0 0 0 0 ENERGY: 120300 1735.2912 4815.5749 3556.4822 2376.6572 -37.4695 -1081.3125 0.0000 25885.7378 4878.8248 42129.7862 298.0258 37250.9614 42168.5227 296.8269 LDB: ============= START OF LOAD BALANCING ============== 1589.71 LDB: ============== END OF LOAD BALANCING =============== 1589.71 LDB: =============== DONE WITH MIGRATION ================ 1589.71 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 ENERGY: 120400 1725.8913 4679.8442 3584.8807 2432.3659 -36.3865 -1073.8385 0.0000 25900.7034 4930.1994 42143.6599 301.1640 37213.4606 42184.9117 297.0744 PRESSURE: 120500 0 0 0 0 0 0 0 0 0 GPRESSURE: 120500 0 0 0 0 0 0 0 0 0 PRESSAVG: 120500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120500 0 0 0 0 0 0 0 0 0 ENERGY: 120500 1817.2997 4723.1331 3567.9493 2402.3560 -37.6376 -1077.1458 0.0000 25900.7647 4875.5551 42172.2744 297.8260 37296.7193 42216.1945 297.7441 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 ENERGY: 120600 1816.3830 4693.3625 3594.3261 2400.0233 -37.3763 -1110.8904 0.0000 25927.3714 4848.1888 42131.3885 296.1544 37283.1996 42168.7918 297.2850 PRESSURE: 120700 0 0 0 0 0 0 0 0 0 GPRESSURE: 120700 0 0 0 0 0 0 0 0 0 PRESSAVG: 120700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120700 0 0 0 0 0 0 0 0 0 ENERGY: 120700 1758.5685 4787.2185 3573.9523 2387.4144 -37.8590 -1105.5946 0.0000 25908.1655 4808.2565 42080.1221 293.7151 37271.8655 42118.2844 295.8482 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 ENERGY: 120800 1715.7288 4702.8735 3606.2728 2374.6482 -36.5468 -1051.7407 0.0000 25931.8242 4852.6414 42095.7013 296.4263 37243.0599 42129.6423 294.9260 PRESSURE: 120900 0 0 0 0 0 0 0 0 0 GPRESSURE: 120900 0 0 0 0 0 0 0 0 0 PRESSAVG: 120900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120900 0 0 0 0 0 0 0 0 0 ENERGY: 120900 1738.7175 4756.8203 3591.8404 2393.7645 -36.0275 -1043.0503 0.0000 25912.1286 4844.6501 42158.8436 295.9382 37314.1936 42198.2080 295.8356 TMD 121000 Domain: 1 0.438917 0.980568 TMD 121000 Domain: 2 0.438917 0.727503 TMD 121000 Domain: 3 0.438917 1.34658 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 1586.93, 0.0130161/step Wall: 1597.49, 0.0131115/step, 0.295008 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 1731.7326 4712.6428 3574.0384 2385.0266 -35.9330 -1111.2966 0.0000 25916.5599 4879.2271 42051.9979 298.0503 37172.7708 42091.2346 295.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 1755.9757 4652.2522 3572.9809 2431.9883 -37.2387 -1123.1134 0.0000 25943.7377 4812.5803 42009.1630 293.9792 37196.5827 42045.7840 294.5700 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 ENERGY: 121200 1776.2597 4681.5975 3563.0150 2431.0282 -37.2813 -1091.1490 0.0000 25942.8494 4790.0866 42056.4061 292.6052 37266.3195 42094.2482 294.3653 PRESSURE: 121300 0 0 0 0 0 0 0 0 0 GPRESSURE: 121300 0 0 0 0 0 0 0 0 0 PRESSAVG: 121300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121300 0 0 0 0 0 0 0 0 0 ENERGY: 121300 1750.5299 4751.2507 3557.7799 2360.3534 -37.6098 -1070.6680 0.0000 25919.7275 4849.2661 42080.6299 296.2202 37231.3638 42121.3785 294.6359 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 ENERGY: 121400 1774.6509 4794.7810 3587.0233 2372.9917 -38.6234 -1119.6473 0.0000 25936.1204 4889.8824 42197.1789 298.7012 37307.2965 42237.2864 296.6558 PRESSURE: 121500 0 0 0 0 0 0 0 0 0 GPRESSURE: 121500 0 0 0 0 0 0 0 0 0 PRESSAVG: 121500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121500 0 0 0 0 0 0 0 0 0 ENERGY: 121500 1795.1011 4708.1952 3587.8839 2421.9849 -38.0722 -1053.2212 0.0000 25905.0915 4908.1729 42235.1360 299.8185 37326.9632 42269.7300 299.4086 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 ENERGY: 121600 1810.8320 4800.3775 3593.1579 2379.5258 -37.3333 -1127.1969 0.0000 25914.5354 4860.7519 42194.6502 296.9218 37333.8983 42228.1322 298.8944 PRESSURE: 121700 0 0 0 0 0 0 0 0 0 GPRESSURE: 121700 0 0 0 0 0 0 0 0 0 PRESSAVG: 121700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121700 0 0 0 0 0 0 0 0 0 ENERGY: 121700 1793.0048 4819.5097 3571.8664 2349.9677 -37.7007 -1061.7329 0.0000 25899.1140 4870.6676 42204.6966 297.5275 37334.0290 42241.7836 299.0692 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 ENERGY: 121800 1740.9532 4725.7780 3592.7042 2456.8233 -36.9608 -1070.1560 0.0000 25919.7605 4819.0547 42147.9572 294.3747 37328.9025 42186.2037 298.9056 PRESSURE: 121900 0 0 0 0 0 0 0 0 0 GPRESSURE: 121900 0 0 0 0 0 0 0 0 0 PRESSAVG: 121900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121900 0 0 0 0 0 0 0 0 0 ENERGY: 121900 1806.9547 4769.0106 3596.6625 2362.8481 -37.6179 -1090.0210 0.0000 25930.5078 4880.8085 42219.1533 298.1469 37338.3448 42262.9852 296.6430 TMD 122000 Domain: 1 0.433361 1.03162 TMD 122000 Domain: 2 0.433361 0.658103 TMD 122000 Domain: 3 0.433361 1.32568 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 TIMING: 122000 CPU: 1599.94, 0.0130066/step Wall: 1610.6, 0.0131029/step, 0.291176 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 1808.1124 4751.7652 3555.2192 2441.5700 -39.0317 -1103.4812 0.0000 25944.6194 4898.9178 42257.6912 299.2532 37358.7734 42297.2339 299.1662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 1807.4285 4769.1670 3595.9550 2399.2940 -38.2476 -1115.4531 0.0000 25955.4180 4810.1560 42183.7178 293.8311 37373.5618 42223.9404 298.9884 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 ENERGY: 122200 1792.7299 4693.1427 3563.3491 2417.0654 -38.1603 -1100.1598 0.0000 25956.5029 4864.2976 42148.7674 297.1384 37284.4698 42187.5115 297.4057 PRESSURE: 122300 0 0 0 0 0 0 0 0 0 GPRESSURE: 122300 0 0 0 0 0 0 0 0 0 PRESSAVG: 122300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122300 0 0 0 0 0 0 0 0 0 ENERGY: 122300 1783.1038 4740.7892 3597.4732 2410.5466 -36.7154 -1065.9348 0.0000 25910.8834 4939.3199 42279.4658 301.7211 37340.1459 42318.9392 299.7954 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 ENERGY: 122400 1728.3235 4693.9435 3583.4812 2427.0422 -36.0258 -1048.1476 0.0000 25925.0322 4915.7418 42189.3909 300.2809 37273.6491 42232.7225 299.4589 PRESSURE: 122500 0 0 0 0 0 0 0 0 0 GPRESSURE: 122500 0 0 0 0 0 0 0 0 0 PRESSAVG: 122500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122500 0 0 0 0 0 0 0 0 0 ENERGY: 122500 1795.5352 4726.5284 3597.9254 2362.1103 -36.1046 -1021.5978 0.0000 25943.6080 4866.5632 42234.5682 297.2768 37368.0049 42275.2528 298.5639 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 ENERGY: 122600 1800.0974 4750.9877 3588.4101 2368.8658 -36.4644 -1056.1772 0.0000 25933.1228 4911.8706 42260.7128 300.0444 37348.8422 42302.6154 299.0066 PRESSURE: 122700 0 0 0 0 0 0 0 0 0 GPRESSURE: 122700 0 0 0 0 0 0 0 0 0 PRESSAVG: 122700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122700 0 0 0 0 0 0 0 0 0 ENERGY: 122700 1797.2825 4668.3716 3630.6355 2457.8271 -37.0651 -1067.0794 0.0000 25907.8738 4974.8214 42332.6674 303.8898 37357.8460 42374.8234 300.7194 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 ENERGY: 122800 1820.3336 4776.4044 3610.5241 2376.0929 -37.3235 -1090.4556 0.0000 25907.9534 4939.6084 42303.1377 301.7388 37363.5292 42344.8118 301.3027 PRESSURE: 122900 0 0 0 0 0 0 0 0 0 GPRESSURE: 122900 0 0 0 0 0 0 0 0 0 PRESSAVG: 122900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122900 0 0 0 0 0 0 0 0 0 ENERGY: 122900 1820.7036 4816.0647 3584.1405 2377.5548 -37.3024 -1108.0063 0.0000 25876.8614 5021.1708 42351.1871 306.7211 37330.0163 42388.2920 303.1956 TMD 123000 Domain: 1 0.427805 1.05367 TMD 123000 Domain: 2 0.427805 0.704411 TMD 123000 Domain: 3 0.427805 1.35974 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 1612.92, 0.0129806/step Wall: 1623.68, 0.0130799/step, 0.287032 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 1771.0623 4826.4535 3625.1229 2348.7647 -36.2685 -1081.3534 0.0000 25899.3513 4951.8695 42305.0023 302.4877 37353.1328 42342.2521 303.0037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 1780.2105 4737.8189 3608.9127 2458.3488 -39.0265 -1088.0746 0.0000 25909.2944 4969.4118 42336.8960 303.5593 37367.4843 42379.8682 301.3803 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 ENERGY: 123200 1818.6096 4829.5629 3574.7635 2353.5495 -37.1912 -1057.2250 0.0000 25916.8084 4875.1140 42273.9917 297.7991 37398.8777 42312.9835 302.1976 PRESSURE: 123300 0 0 0 0 0 0 0 0 0 GPRESSURE: 123300 0 0 0 0 0 0 0 0 0 PRESSAVG: 123300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123300 0 0 0 0 0 0 0 0 0 ENERGY: 123300 1847.9061 4647.2505 3568.5419 2432.4664 -36.9593 -1068.7672 0.0000 25923.2140 4939.6903 42253.3426 301.7438 37313.6523 42295.0463 300.9346 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 ENERGY: 123400 1809.3874 4817.9384 3582.5354 2318.6512 -37.4280 -1077.3009 0.0000 25912.0980 4901.7624 42227.6439 299.4269 37325.8814 42265.6176 301.4691 PRESSURE: 123500 0 0 0 0 0 0 0 0 0 GPRESSURE: 123500 0 0 0 0 0 0 0 0 0 PRESSAVG: 123500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123500 0 0 0 0 0 0 0 0 0 ENERGY: 123500 1794.1947 4756.3756 3570.4356 2368.4177 -38.3046 -1086.8060 0.0000 25894.5294 4921.3426 42180.1850 300.6230 37258.8423 42221.4607 298.5979 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 ENERGY: 123600 1804.3298 4738.8382 3569.8814 2395.8336 -38.4636 -1073.8290 0.0000 25884.4935 4953.1320 42234.2158 302.5649 37281.0839 42274.4508 300.6532 PRESSURE: 123700 0 0 0 0 0 0 0 0 0 GPRESSURE: 123700 0 0 0 0 0 0 0 0 0 PRESSAVG: 123700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123700 0 0 0 0 0 0 0 0 0 ENERGY: 123700 1833.5792 4726.1586 3588.9091 2420.5045 -37.9680 -1139.9814 0.0000 25931.5092 4973.2282 42295.9394 303.7925 37322.7112 42331.1604 302.0897 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 ENERGY: 123800 1829.0746 4712.1122 3598.2511 2403.2104 -38.2240 -1078.0515 0.0000 25916.4902 4955.0228 42297.8857 302.6804 37342.8629 42342.6286 301.1325 PRESSURE: 123900 0 0 0 0 0 0 0 0 0 GPRESSURE: 123900 0 0 0 0 0 0 0 0 0 PRESSAVG: 123900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123900 0 0 0 0 0 0 0 0 0 ENERGY: 123900 1792.7464 4737.3155 3571.7631 2437.2356 -38.9555 -1072.1492 0.0000 25923.6535 4950.5040 42302.1134 302.4043 37351.6094 42345.0034 303.3280 TMD 124000 Domain: 1 0.422249 1.01075 TMD 124000 Domain: 2 0.422249 0.721764 TMD 124000 Domain: 3 0.422249 1.35258 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 1625.91, 0.0129908/step Wall: 1636.77, 0.01309/step, 0.283617 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 1817.9421 4689.0889 3595.1077 2382.0301 -36.8120 -1077.8342 0.0000 25930.0977 4941.5931 42241.2134 301.8600 37299.6203 42280.3286 300.6713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 1865.1892 4821.4909 3597.5856 2359.3566 -37.3033 -1115.6905 0.0000 25925.5973 4859.8687 42276.0945 296.8678 37416.2258 42316.7048 301.8176 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 ENERGY: 124200 1828.3131 4706.1721 3621.8847 2398.4837 -37.7936 -1060.9049 0.0000 25924.3205 4841.1013 42221.5768 295.7214 37380.4755 42266.1176 300.4615 LDB: ============= START OF LOAD BALANCING ============== 1640.78 LDB: ============== END OF LOAD BALANCING =============== 1640.78 LDB: =============== DONE WITH MIGRATION ================ 1640.78 PRESSURE: 124300 0 0 0 0 0 0 0 0 0 GPRESSURE: 124300 0 0 0 0 0 0 0 0 0 PRESSAVG: 124300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124300 0 0 0 0 0 0 0 0 0 ENERGY: 124300 1810.9461 4709.5844 3541.9220 2388.4274 -37.1332 -1087.5971 0.0000 25935.1561 4973.3813 42234.6869 303.8018 37261.3056 42274.7634 300.6930 LDB: ============= START OF LOAD BALANCING ============== 1642.11 LDB: ============== END OF LOAD BALANCING =============== 1642.11 LDB: =============== DONE WITH MIGRATION ================ 1642.11 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 ENERGY: 124400 1800.5043 4717.8678 3578.9063 2369.8065 -35.5014 -1059.9785 0.0000 25937.7563 4942.5958 42251.9571 301.9213 37309.3613 42292.4282 299.2033 PRESSURE: 124500 0 0 0 0 0 0 0 0 0 GPRESSURE: 124500 0 0 0 0 0 0 0 0 0 PRESSAVG: 124500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124500 0 0 0 0 0 0 0 0 0 ENERGY: 124500 1820.5962 4719.1187 3598.7995 2419.8193 -35.7611 -1090.1080 0.0000 25943.5553 4945.5922 42321.6122 302.1043 37376.0200 42362.0621 302.1833 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 ENERGY: 124600 1804.8091 4843.2719 3558.4964 2341.8677 -36.1109 -1130.5613 0.0000 25973.6386 5015.8661 42371.2774 306.3970 37355.4113 42409.6360 303.1517 PRESSURE: 124700 0 0 0 0 0 0 0 0 0 GPRESSURE: 124700 0 0 0 0 0 0 0 0 0 PRESSAVG: 124700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124700 0 0 0 0 0 0 0 0 0 ENERGY: 124700 1831.5686 4769.6776 3544.2597 2426.2318 -36.0050 -1078.4498 0.0000 25946.3422 5004.7491 42408.3744 305.7179 37403.6253 42454.1869 304.6388 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 ENERGY: 124800 1882.6865 4731.9927 3593.7268 2393.3765 -37.7058 -1068.2808 0.0000 25958.8474 4903.9862 42358.6294 299.5628 37454.6433 42396.4869 303.1890 PRESSURE: 124900 0 0 0 0 0 0 0 0 0 GPRESSURE: 124900 0 0 0 0 0 0 0 0 0 PRESSAVG: 124900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124900 0 0 0 0 0 0 0 0 0 ENERGY: 124900 1830.3811 4747.8502 3591.1857 2403.5813 -37.0916 -1089.2661 0.0000 25930.6316 4907.4819 42284.7540 299.7763 37377.2721 42327.3635 302.6248 TMD 125000 Domain: 1 0.416693 1.01009 TMD 125000 Domain: 2 0.416693 0.699453 TMD 125000 Domain: 3 0.416693 1.32834 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 TIMING: 125000 CPU: 1638.93, 0.013018/step Wall: 1649.88, 0.0131173/step, 0.280565 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 1835.0822 4731.9138 3516.0541 2456.7423 -37.2408 -1073.9023 0.0000 25938.2033 4962.7526 42329.6052 303.1526 37366.8526 42375.3675 302.3745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 1842.9085 4821.1319 3572.0617 2327.0480 -38.9131 -1050.6284 0.0000 25946.9664 4926.0623 42346.6372 300.9113 37420.5750 42387.8139 302.2911 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 ENERGY: 125200 1783.8059 4677.6419 3593.8880 2400.6689 -39.4530 -1076.3726 0.0000 25933.1241 4982.5149 42255.8181 304.3597 37273.3032 42300.6253 303.7319 PRESSURE: 125300 0 0 0 0 0 0 0 0 0 GPRESSURE: 125300 0 0 0 0 0 0 0 0 0 PRESSAVG: 125300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125300 0 0 0 0 0 0 0 0 0 ENERGY: 125300 1800.8256 4758.4527 3620.0363 2412.7284 -39.8710 -1134.6208 0.0000 25933.0981 4843.4451 42194.0945 295.8646 37350.6493 42237.9737 299.5372 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 ENERGY: 125400 1830.9142 4743.6346 3592.7084 2373.9356 -40.2013 -1082.5739 0.0000 25927.2867 4950.8857 42296.5901 302.4277 37345.7044 42334.1629 300.6411 PRESSURE: 125500 0 0 0 0 0 0 0 0 0 GPRESSURE: 125500 0 0 0 0 0 0 0 0 0 PRESSAVG: 125500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125500 0 0 0 0 0 0 0 0 0 ENERGY: 125500 1790.6921 4704.5743 3597.0262 2387.6933 -39.3713 -1070.1808 0.0000 25916.4753 5003.3499 42290.2591 305.6325 37286.9092 42330.1991 301.0905 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 ENERGY: 125600 1784.1328 4739.7254 3603.3694 2391.8487 -39.1401 -1041.0157 0.0000 25913.3100 4891.0196 42243.2501 298.7707 37352.2305 42284.7129 299.6900 PRESSURE: 125700 0 0 0 0 0 0 0 0 0 GPRESSURE: 125700 0 0 0 0 0 0 0 0 0 PRESSAVG: 125700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125700 0 0 0 0 0 0 0 0 0 ENERGY: 125700 1808.8588 4731.7947 3589.2842 2358.7343 -38.8558 -1080.6418 0.0000 25914.2412 4914.1903 42197.6060 300.1861 37283.4157 42238.8804 300.3420 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 ENERGY: 125800 1756.4288 4819.5374 3589.5973 2393.3463 -37.6845 -1088.0437 0.0000 25921.5567 4925.4721 42280.2104 300.8753 37354.7382 42326.1760 298.5671 PRESSURE: 125900 0 0 0 0 0 0 0 0 0 GPRESSURE: 125900 0 0 0 0 0 0 0 0 0 PRESSAVG: 125900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125900 0 0 0 0 0 0 0 0 0 ENERGY: 125900 1807.3493 4739.0810 3573.0189 2338.9708 -36.3600 -1046.0501 0.0000 25949.1964 4929.1261 42254.3324 301.0985 37325.2063 42298.8398 299.8218 TMD 126000 Domain: 1 0.411137 0.989713 TMD 126000 Domain: 2 0.411137 0.66622 TMD 126000 Domain: 3 0.411137 1.28 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 1651.93, 0.0130038/step Wall: 1662.98, 0.0131016/step, 0.276588 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 1778.1904 4805.8058 3583.0165 2355.8797 -37.3577 -1073.1089 0.0000 25929.0358 4833.6038 42175.0655 295.2634 37341.4616 42215.0348 299.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 1766.8466 4685.4151 3619.5049 2373.2745 -37.3510 -1081.9403 0.0000 25937.8737 4901.4203 42165.0438 299.4060 37263.6235 42209.2119 297.7348 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 ENERGY: 126200 1817.4712 4698.5322 3607.2341 2433.1281 -37.3945 -1105.9499 0.0000 25916.5331 4867.5706 42197.1249 297.3383 37329.5543 42239.3087 298.1608 PRESSURE: 126300 0 0 0 0 0 0 0 0 0 GPRESSURE: 126300 0 0 0 0 0 0 0 0 0 PRESSAVG: 126300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126300 0 0 0 0 0 0 0 0 0 ENERGY: 126300 1785.3836 4679.8639 3579.6239 2422.7124 -37.2229 -1083.3907 0.0000 25934.5844 4904.1631 42185.7176 299.5736 37281.5545 42225.0479 298.3656 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 ENERGY: 126400 1791.5707 4802.8237 3562.5584 2355.1775 -36.8223 -1117.3814 0.0000 25943.1126 4871.1172 42172.1565 297.5550 37301.0392 42212.3112 298.9645 PRESSURE: 126500 0 0 0 0 0 0 0 0 0 GPRESSURE: 126500 0 0 0 0 0 0 0 0 0 PRESSAVG: 126500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126500 0 0 0 0 0 0 0 0 0 ENERGY: 126500 1805.6163 4677.8503 3568.6079 2431.8222 -37.1316 -1100.2945 0.0000 25961.7601 4848.1079 42156.3386 296.1494 37308.2307 42198.0556 297.9467 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 ENERGY: 126600 1816.7304 4757.7231 3580.5478 2338.8321 -37.8250 -1102.1013 0.0000 25961.1932 4877.6735 42192.7737 297.9554 37315.1002 42230.3274 296.3171 PRESSURE: 126700 0 0 0 0 0 0 0 0 0 GPRESSURE: 126700 0 0 0 0 0 0 0 0 0 PRESSAVG: 126700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126700 0 0 0 0 0 0 0 0 0 ENERGY: 126700 1841.4483 4713.7301 3558.3134 2410.1052 -37.5005 -1075.7560 0.0000 25934.9765 4812.8092 42158.1261 293.9932 37345.3170 42196.0111 297.8412 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 ENERGY: 126800 1855.0704 4719.8716 3583.7435 2388.9013 -38.1417 -1092.2043 0.0000 25920.1860 4831.2279 42168.6549 295.1183 37337.4269 42204.9416 298.0023 PRESSURE: 126900 0 0 0 0 0 0 0 0 0 GPRESSURE: 126900 0 0 0 0 0 0 0 0 0 PRESSAVG: 126900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126900 0 0 0 0 0 0 0 0 0 ENERGY: 126900 1796.1766 4734.1539 3577.3150 2438.3221 -38.6306 -1085.8466 0.0000 25918.9846 4871.7540 42212.2289 297.5938 37340.4749 42252.5953 299.4604 TMD 127000 Domain: 1 0.405581 0.955888 TMD 127000 Domain: 2 0.405581 0.696079 TMD 127000 Domain: 3 0.405581 1.35906 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 1664.95, 0.0130129/step Wall: 1676.1, 0.0131125/step, 0.273177 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 1825.2878 4778.2577 3575.6521 2350.1582 -38.6802 -1055.0532 0.0000 25914.1961 4857.8037 42207.6220 296.7417 37349.8184 42246.8425 299.6677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 1816.4229 4792.9606 3608.6348 2323.8099 -36.5696 -1059.2198 0.0000 25917.7554 4896.4415 42260.2357 299.1019 37363.7942 42299.1312 298.6941 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 ENERGY: 127200 1834.1818 4764.2985 3580.7370 2408.0619 -37.3911 -1076.5438 0.0000 25930.9890 4879.8517 42284.1850 298.0885 37404.3333 42316.8847 300.9048 PRESSURE: 127300 0 0 0 0 0 0 0 0 0 GPRESSURE: 127300 0 0 0 0 0 0 0 0 0 PRESSAVG: 127300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127300 0 0 0 0 0 0 0 0 0 ENERGY: 127300 1836.3035 4815.9624 3571.8953 2357.0027 -38.1102 -1069.9407 0.0000 25927.7371 4913.0648 42313.9150 300.1173 37400.8502 42345.6533 300.5923 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 ENERGY: 127400 1812.8538 4650.0098 3595.8268 2409.6666 -38.8636 -1023.9604 0.0000 25944.6371 4864.8801 42215.0502 297.1740 37350.1700 42254.7785 300.2278 PRESSURE: 127500 0 0 0 0 0 0 0 0 0 GPRESSURE: 127500 0 0 0 0 0 0 0 0 0 PRESSAVG: 127500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127500 0 0 0 0 0 0 0 0 0 ENERGY: 127500 1802.6023 4829.7380 3601.1322 2379.1417 -36.6728 -1085.5550 0.0000 25949.8824 4907.4613 42347.7300 299.7750 37440.2687 42388.1161 300.5919 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 ENERGY: 127600 1841.8029 4729.7379 3614.1458 2405.4085 -37.4255 -1083.7032 0.0000 25952.5480 4944.6087 42367.1230 302.0442 37422.5143 42405.4738 302.8812 PRESSURE: 127700 0 0 0 0 0 0 0 0 0 GPRESSURE: 127700 0 0 0 0 0 0 0 0 0 PRESSAVG: 127700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127700 0 0 0 0 0 0 0 0 0 ENERGY: 127700 1830.2902 4763.4624 3590.0323 2365.0140 -37.1157 -1074.8067 0.0000 25934.6409 4998.2064 42369.7239 305.3183 37371.5175 42410.3371 302.1207 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 ENERGY: 127800 1849.8678 4804.7473 3573.1888 2387.3609 -37.2895 -1080.4688 0.0000 25946.1471 4959.0511 42402.6046 302.9264 37443.5536 42442.5969 303.5379 PRESSURE: 127900 0 0 0 0 0 0 0 0 0 GPRESSURE: 127900 0 0 0 0 0 0 0 0 0 PRESSAVG: 127900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127900 0 0 0 0 0 0 0 0 0 ENERGY: 127900 1841.7446 4800.2978 3616.1726 2389.3134 -36.7104 -1111.7239 0.0000 25940.3830 4946.6301 42386.1071 302.1677 37439.4770 42427.4386 303.3657 TMD 128000 Domain: 1 0.400025 0.991586 TMD 128000 Domain: 2 0.400025 0.68435 TMD 128000 Domain: 3 0.400025 1.29897 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 TIMING: 128000 CPU: 1677.94, 0.0129939/step Wall: 1689.19, 0.0130915/step, 0.269102 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 1797.8330 4711.5029 3553.2278 2423.2844 -36.1438 -1098.0966 0.0000 25955.4123 5000.3409 42307.3610 305.4487 37307.0201 42351.4422 302.2072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 1806.8590 4742.7655 3561.5274 2347.3552 -36.5255 -1079.3023 0.0000 25969.3838 4934.8660 42246.9290 301.4491 37312.0630 42288.0133 299.6111 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 ENERGY: 128200 1781.0145 4754.4873 3552.6783 2409.4157 -36.8238 -1083.8734 0.0000 25912.2544 4983.6063 42272.7593 304.4264 37289.1529 42312.7438 300.7678 LDB: ============= START OF LOAD BALANCING ============== 1693.2 LDB: ============== END OF LOAD BALANCING =============== 1693.2 LDB: =============== DONE WITH MIGRATION ================ 1693.2 PRESSURE: 128300 0 0 0 0 0 0 0 0 0 GPRESSURE: 128300 0 0 0 0 0 0 0 0 0 PRESSAVG: 128300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128300 0 0 0 0 0 0 0 0 0 ENERGY: 128300 1826.2234 4748.9148 3591.1537 2403.1595 -37.9204 -1082.8211 0.0000 25897.9388 4892.5290 42239.1777 298.8629 37346.6487 42278.7751 300.9347 LDB: ============= START OF LOAD BALANCING ============== 1694.53 LDB: ============== END OF LOAD BALANCING =============== 1694.53 LDB: =============== DONE WITH MIGRATION ================ 1694.53 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 ENERGY: 128400 1819.5856 4734.4017 3567.7938 2374.8279 -38.5484 -1096.5907 0.0000 25914.9272 4971.5756 42247.9726 303.6915 37276.3969 42290.6392 301.8538 PRESSURE: 128500 0 0 0 0 0 0 0 0 0 GPRESSURE: 128500 0 0 0 0 0 0 0 0 0 PRESSAVG: 128500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128500 0 0 0 0 0 0 0 0 0 ENERGY: 128500 1814.1139 4757.3456 3588.8032 2347.3730 -37.3885 -1101.0424 0.0000 25916.5850 4919.9458 42205.7356 300.5377 37285.7898 42242.8973 300.6464 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 ENERGY: 128600 1843.2508 4715.9006 3562.9493 2463.9632 -36.7286 -1119.6788 0.0000 25920.5898 4820.9939 42171.2403 294.4931 37350.2464 42211.0287 297.9419 PRESSURE: 128700 0 0 0 0 0 0 0 0 0 GPRESSURE: 128700 0 0 0 0 0 0 0 0 0 PRESSAVG: 128700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128700 0 0 0 0 0 0 0 0 0 ENERGY: 128700 1763.8157 4784.5453 3582.6779 2390.1710 -37.5398 -1083.3254 0.0000 25909.2550 4967.5335 42277.1331 303.4446 37309.5996 42316.2718 300.7342 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 ENERGY: 128800 1808.2697 4665.6538 3568.4290 2382.5176 -36.6082 -1074.8005 0.0000 25909.3084 5002.3403 42225.1101 305.5708 37222.7698 42266.1273 301.6907 PRESSURE: 128900 0 0 0 0 0 0 0 0 0 GPRESSURE: 128900 0 0 0 0 0 0 0 0 0 PRESSAVG: 128900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128900 0 0 0 0 0 0 0 0 0 ENERGY: 128900 1810.9374 4695.9320 3588.4089 2458.6972 -36.2167 -1100.2577 0.0000 25907.4038 4867.1132 42192.0182 297.3104 37324.9050 42230.3755 299.7778 TMD 129000 Domain: 1 0.394469 1.00727 TMD 129000 Domain: 2 0.394469 0.675837 TMD 129000 Domain: 3 0.394469 1.30826 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 1690.98, 0.0130355/step Wall: 1702.32, 0.0131346/step, 0.26634 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 1843.4808 4759.1916 3608.0714 2418.6995 -37.6124 -1137.5678 0.0000 25919.4187 4859.7151 42233.3970 296.8584 37373.6819 42278.1073 299.8479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 1762.2671 4677.4258 3572.7563 2401.0536 -37.3198 -1089.5424 0.0000 25932.4199 4956.7438 42175.8044 302.7855 37219.0606 42218.6210 298.7116 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 ENERGY: 129200 1738.0672 4777.2024 3563.1390 2374.4918 -36.2093 -1132.0508 0.0000 25934.1632 4888.7986 42107.6021 298.6350 37218.8035 42149.8552 296.4426 PRESSURE: 129300 0 0 0 0 0 0 0 0 0 GPRESSURE: 129300 0 0 0 0 0 0 0 0 0 PRESSAVG: 129300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129300 0 0 0 0 0 0 0 0 0 ENERGY: 129300 1789.3902 4735.4035 3553.9483 2399.8257 -36.6545 -1042.9100 0.0000 25913.4350 4884.6017 42197.0398 298.3787 37312.4381 42233.3720 299.3960 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 ENERGY: 129400 1793.1375 4759.9305 3523.7370 2445.0757 -36.2839 -1122.1990 0.0000 25932.6700 4886.7946 42182.8624 298.5126 37296.0678 42224.3659 300.1340 PRESSURE: 129500 0 0 0 0 0 0 0 0 0 GPRESSURE: 129500 0 0 0 0 0 0 0 0 0 PRESSAVG: 129500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129500 0 0 0 0 0 0 0 0 0 ENERGY: 129500 1792.9720 4766.5434 3545.7826 2357.2480 -36.3198 -1053.5687 0.0000 25928.8793 4912.7894 42214.3263 300.1005 37301.5368 42254.3439 298.7581 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 ENERGY: 129600 1764.0759 4824.0238 3567.5939 2363.4903 -36.6579 -1077.5628 0.0000 25936.5301 4928.1984 42269.6916 301.0418 37341.4932 42313.8001 299.7030 PRESSURE: 129700 0 0 0 0 0 0 0 0 0 GPRESSURE: 129700 0 0 0 0 0 0 0 0 0 PRESSAVG: 129700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129700 0 0 0 0 0 0 0 0 0 ENERGY: 129700 1786.3046 4763.6209 3603.7641 2393.8926 -36.5400 -1118.3240 0.0000 25946.5883 4894.6825 42233.9889 298.9944 37339.3065 42274.1928 299.4712 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 ENERGY: 129800 1789.3839 4733.1131 3571.6659 2395.6998 -37.1858 -1052.3920 0.0000 25925.8643 4912.4768 42238.6260 300.0814 37326.1492 42276.6680 299.2930 PRESSURE: 129900 0 0 0 0 0 0 0 0 0 GPRESSURE: 129900 0 0 0 0 0 0 0 0 0 PRESSAVG: 129900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129900 0 0 0 0 0 0 0 0 0 ENERGY: 129900 1780.9214 4744.9671 3576.7221 2403.1278 -37.6605 -1062.0733 0.0000 25916.3188 4924.7285 42247.0520 300.8298 37322.3234 42282.4564 300.3579 TMD 130000 Domain: 1 0.388913 1.02385 TMD 130000 Domain: 2 0.388913 0.671009 TMD 130000 Domain: 3 0.388913 1.27395 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 1703.99, 0.0130152/step Wall: 1715.44, 0.0131148/step, 0.262297 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 1788.5695 4890.0349 3635.7623 2293.8400 -38.0474 -1096.7835 0.0000 25919.6173 4907.0627 42300.0559 299.7507 37392.9932 42336.5167 301.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 1796.1151 4697.6596 3620.3670 2434.0196 -37.5479 -1049.6735 0.0000 25919.3740 4893.9332 42274.2471 298.9487 37380.3139 42310.6106 301.1413 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 ENERGY: 130200 1790.4166 4695.1083 3616.9853 2379.6411 -37.7933 -1033.5521 0.0000 25941.8214 4921.3080 42273.9353 300.6209 37352.6273 42314.9562 299.6423 PRESSURE: 130300 0 0 0 0 0 0 0 0 0 GPRESSURE: 130300 0 0 0 0 0 0 0 0 0 PRESSAVG: 130300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130300 0 0 0 0 0 0 0 0 0 ENERGY: 130300 1814.2489 4813.5382 3635.0815 2359.7920 -37.1328 -1087.8672 0.0000 25948.0730 4894.5763 42340.3098 298.9880 37445.7335 42382.2422 300.9383 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 ENERGY: 130400 1817.5444 4835.4698 3603.6138 2352.1652 -36.8101 -1073.5143 0.0000 25931.8907 4873.8201 42304.1796 297.7201 37430.3595 42342.5745 301.0990 PRESSURE: 130500 0 0 0 0 0 0 0 0 0 GPRESSURE: 130500 0 0 0 0 0 0 0 0 0 PRESSAVG: 130500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130500 0 0 0 0 0 0 0 0 0 ENERGY: 130500 1851.6718 4765.7776 3611.9493 2407.9599 -38.1529 -1036.2162 0.0000 25892.3727 4922.1396 42377.5017 300.6717 37455.3621 42412.3750 302.1076 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 ENERGY: 130600 1809.7204 4762.5003 3580.5631 2363.1211 -38.2147 -1052.9858 0.0000 25894.7755 5034.3432 42353.8229 307.5257 37319.4798 42388.8206 303.8942 PRESSURE: 130700 0 0 0 0 0 0 0 0 0 GPRESSURE: 130700 0 0 0 0 0 0 0 0 0 PRESSAVG: 130700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130700 0 0 0 0 0 0 0 0 0 ENERGY: 130700 1873.7235 4761.4418 3584.2786 2403.6743 -37.6280 -1074.9441 0.0000 25932.2921 4840.8414 42283.6795 295.7055 37442.8381 42316.4656 303.4664 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 ENERGY: 130800 1819.1344 4768.1994 3557.6135 2427.3921 -37.2616 -1096.6956 0.0000 25935.8970 4844.4537 42218.7329 295.9262 37374.2792 42257.0183 300.3508 PRESSURE: 130900 0 0 0 0 0 0 0 0 0 GPRESSURE: 130900 0 0 0 0 0 0 0 0 0 PRESSAVG: 130900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130900 0 0 0 0 0 0 0 0 0 ENERGY: 130900 1767.8109 4776.9632 3575.1862 2359.4261 -36.6979 -1063.6876 0.0000 25944.8494 4932.6651 42256.5154 301.3146 37323.8504 42300.2009 299.0068 TMD 131000 Domain: 1 0.383358 0.974951 TMD 131000 Domain: 2 0.383358 0.715464 TMD 131000 Domain: 3 0.383358 1.2747 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 TIMING: 131000 CPU: 1717, 0.0130093/step Wall: 1728.55, 0.0131101/step, 0.25856 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 1892.0504 4808.4172 3583.4258 2332.9869 -37.3814 -1122.8609 0.0000 25942.7163 4861.2937 42260.6481 296.9549 37399.3543 42299.1240 299.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 1859.7041 4748.3972 3577.8320 2434.4287 -38.8133 -1090.1379 0.0000 25938.7270 4899.0397 42329.1775 299.2606 37430.1378 42370.5595 300.7845 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 ENERGY: 131200 1836.2830 4749.0049 3588.7082 2433.0528 -37.9615 -1088.9898 0.0000 25946.1777 4891.7242 42317.9994 298.8137 37426.2753 42357.1557 300.7320 PRESSURE: 131300 0 0 0 0 0 0 0 0 0 GPRESSURE: 131300 0 0 0 0 0 0 0 0 0 PRESSAVG: 131300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131300 0 0 0 0 0 0 0 0 0 ENERGY: 131300 1819.5345 4789.8258 3571.7348 2403.2999 -37.3384 -1083.2772 0.0000 25921.9829 4935.2613 42321.0236 301.4732 37385.7623 42357.3613 301.7983 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 ENERGY: 131400 1842.6892 4680.0132 3579.3716 2421.0254 -38.0993 -1047.0780 0.0000 25922.9165 5013.7408 42374.5794 306.2672 37360.8386 42415.8513 303.2719 PRESSURE: 131500 0 0 0 0 0 0 0 0 0 GPRESSURE: 131500 0 0 0 0 0 0 0 0 0 PRESSAVG: 131500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131500 0 0 0 0 0 0 0 0 0 ENERGY: 131500 1838.6697 4731.9278 3609.7431 2385.9846 -38.7297 -1048.0086 0.0000 25888.7810 4997.4839 42365.8518 305.2741 37368.3680 42406.9826 304.2137 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 ENERGY: 131600 1826.5136 4776.5130 3574.3287 2339.4846 -38.1584 -1040.7448 0.0000 25900.1600 4985.8167 42323.9135 304.5614 37338.0967 42359.6390 303.2966 PRESSURE: 131700 0 0 0 0 0 0 0 0 0 GPRESSURE: 131700 0 0 0 0 0 0 0 0 0 PRESSAVG: 131700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131700 0 0 0 0 0 0 0 0 0 ENERGY: 131700 1789.2039 4737.4537 3581.3948 2384.7367 -37.7095 -1113.1096 0.0000 25924.4464 4958.4799 42224.8963 302.8916 37266.4164 42264.7258 301.1087 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 ENERGY: 131800 1683.7190 4775.6979 3559.9520 2400.6722 -37.2950 -1075.8241 0.0000 25913.4039 4944.2423 42164.5682 302.0218 37220.3259 42209.1300 297.9016 PRESSURE: 131900 0 0 0 0 0 0 0 0 0 GPRESSURE: 131900 0 0 0 0 0 0 0 0 0 PRESSAVG: 131900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131900 0 0 0 0 0 0 0 0 0 ENERGY: 131900 1753.1502 4751.6481 3618.0196 2371.7653 -37.1645 -1136.4375 0.0000 25910.9396 4917.9300 42149.8508 300.4145 37231.9208 42193.0104 298.7069 TMD 132000 Domain: 1 0.377802 0.977124 TMD 132000 Domain: 2 0.377802 0.675787 TMD 132000 Domain: 3 0.377802 1.31151 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 1730.01, 0.0130077/step Wall: 1741.65, 0.0131041/step, 0.254802 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 1765.5248 4767.8431 3558.5325 2413.0278 -36.8222 -1051.1949 0.0000 25898.4449 4820.8614 42136.2173 294.4850 37315.3559 42172.5941 296.2573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 1772.3688 4794.3220 3550.8630 2326.5927 -37.3953 -1074.0481 0.0000 25927.5064 4892.5254 42152.7349 298.8627 37260.2095 42193.9656 297.1021 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 ENERGY: 132200 1830.1289 4732.9361 3557.6077 2389.5252 -36.5191 -1069.2609 0.0000 25927.6497 4839.6975 42171.7652 295.6357 37332.0677 42207.1973 297.0255 LDB: ============= START OF LOAD BALANCING ============== 1745.67 LDB: ============== END OF LOAD BALANCING =============== 1745.67 LDB: =============== DONE WITH MIGRATION ================ 1745.67 PRESSURE: 132300 0 0 0 0 0 0 0 0 0 GPRESSURE: 132300 0 0 0 0 0 0 0 0 0 PRESSAVG: 132300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132300 0 0 0 0 0 0 0 0 0 ENERGY: 132300 1768.9079 4712.4157 3565.3254 2421.4354 -38.1963 -1079.0846 0.0000 25937.0869 4925.3888 42213.2792 300.8702 37287.8904 42259.6111 297.2619 LDB: ============= START OF LOAD BALANCING ============== 1747 LDB: ============== END OF LOAD BALANCING =============== 1747 LDB: =============== DONE WITH MIGRATION ================ 1747 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 ENERGY: 132400 1765.8317 4650.3481 3557.6093 2476.4176 -37.1803 -1069.3407 0.0000 25948.6772 4876.5478 42168.9108 297.8867 37292.3629 42208.8932 297.7263 PRESSURE: 132500 0 0 0 0 0 0 0 0 0 GPRESSURE: 132500 0 0 0 0 0 0 0 0 0 PRESSAVG: 132500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132500 0 0 0 0 0 0 0 0 0 ENERGY: 132500 1796.3861 4737.0752 3581.6850 2379.7501 -37.0376 -1119.1040 0.0000 25982.6687 4911.4248 42232.8482 300.0172 37321.4235 42273.4722 298.4726 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 ENERGY: 132600 1805.4363 4680.2062 3565.3579 2455.9442 -37.0018 -1107.4968 0.0000 25959.8584 4936.9779 42259.2825 301.5781 37322.3046 42301.0086 299.2061 PRESSURE: 132700 0 0 0 0 0 0 0 0 0 GPRESSURE: 132700 0 0 0 0 0 0 0 0 0 PRESSAVG: 132700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132700 0 0 0 0 0 0 0 0 0 ENERGY: 132700 1814.9621 4674.5523 3576.9028 2433.8467 -37.0032 -1092.1148 0.0000 25939.7201 4905.2618 42216.1278 299.6407 37310.8660 42255.0964 298.6362 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 ENERGY: 132800 1824.6673 4702.4979 3555.5140 2418.8269 -36.8888 -1104.4863 0.0000 25945.2084 4894.4508 42199.7904 298.9803 37305.3396 42237.4105 297.3393 PRESSURE: 132900 0 0 0 0 0 0 0 0 0 GPRESSURE: 132900 0 0 0 0 0 0 0 0 0 PRESSAVG: 132900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132900 0 0 0 0 0 0 0 0 0 ENERGY: 132900 1818.8718 4676.4289 3563.1067 2417.4403 -36.4602 -1072.7168 0.0000 25929.0373 4943.3610 42239.0690 301.9680 37295.7080 42280.0760 297.9598 TMD 133000 Domain: 1 0.372246 0.978111 TMD 133000 Domain: 2 0.372246 0.694358 TMD 133000 Domain: 3 0.372246 1.25332 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 1743.04, 0.0130309/step Wall: 1754.78, 0.0131295/step, 0.251648 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 1814.5938 4706.7503 3595.9935 2403.8346 -37.5529 -1072.9313 0.0000 25934.2634 4906.8377 42251.7891 299.7370 37344.9514 42291.3707 299.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 1806.2180 4740.9472 3591.2223 2383.4597 -36.2293 -1058.6453 0.0000 25952.7055 4882.4876 42262.1658 298.2495 37379.6782 42308.2328 301.2433 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 ENERGY: 133200 1789.3265 4676.7637 3628.1037 2438.7737 -37.2083 -1073.8207 0.0000 25959.9718 4878.0199 42259.9302 297.9766 37381.9104 42301.3704 298.5547 PRESSURE: 133300 0 0 0 0 0 0 0 0 0 GPRESSURE: 133300 0 0 0 0 0 0 0 0 0 PRESSAVG: 133300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133300 0 0 0 0 0 0 0 0 0 ENERGY: 133300 1777.5756 4724.8352 3573.4126 2361.4157 -37.7368 -1038.8111 0.0000 25941.1387 4921.0402 42222.8703 300.6045 37301.8301 42263.4243 299.7419 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 ENERGY: 133400 1846.5547 4798.4137 3611.1734 2297.6376 -36.9300 -1072.0850 0.0000 25955.3116 4896.6993 42296.7752 299.1176 37400.0760 42339.3003 300.2987 PRESSURE: 133500 0 0 0 0 0 0 0 0 0 GPRESSURE: 133500 0 0 0 0 0 0 0 0 0 PRESSAVG: 133500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133500 0 0 0 0 0 0 0 0 0 ENERGY: 133500 1829.9712 4756.3714 3578.0748 2372.3136 -37.6269 -1085.7326 0.0000 25952.2338 4887.6653 42253.2705 298.5658 37365.6053 42292.7840 300.9351 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 ENERGY: 133600 1805.8567 4714.5231 3562.6919 2373.8523 -36.9771 -1075.6240 0.0000 25952.4950 4893.9422 42190.7600 298.9492 37296.8178 42230.6908 299.8724 PRESSURE: 133700 0 0 0 0 0 0 0 0 0 GPRESSURE: 133700 0 0 0 0 0 0 0 0 0 PRESSAVG: 133700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133700 0 0 0 0 0 0 0 0 0 ENERGY: 133700 1876.6757 4740.8595 3554.0639 2369.7194 -35.7252 -1075.6485 0.0000 25940.5290 4862.7492 42233.2230 297.0438 37370.4738 42271.9201 299.3200 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 ENERGY: 133800 1810.2499 4649.8356 3604.8452 2388.0750 -35.9294 -1089.3688 0.0000 25960.4979 4954.5349 42242.7403 302.6506 37288.2054 42282.0066 299.5081 PRESSURE: 133900 0 0 0 0 0 0 0 0 0 GPRESSURE: 133900 0 0 0 0 0 0 0 0 0 PRESSAVG: 133900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133900 0 0 0 0 0 0 0 0 0 ENERGY: 133900 1818.5940 4778.7569 3605.6972 2347.5924 -35.0328 -1097.2169 0.0000 25935.2471 4924.9436 42278.5815 300.8430 37353.6379 42318.6216 300.7258 TMD 134000 Domain: 1 0.36669 0.992319 TMD 134000 Domain: 2 0.36669 0.663926 TMD 134000 Domain: 3 0.36669 1.30396 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 TIMING: 134000 CPU: 1756.03, 0.0129947/step Wall: 1767.87, 0.0130921/step, 0.247294 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 1803.1639 4754.6217 3580.3428 2450.7354 -35.4008 -1125.7080 0.0000 25940.1590 4854.6762 42222.5901 296.5506 37367.9139 42261.6200 299.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 1815.1986 4688.8252 3587.6372 2394.9675 -36.1269 -1057.3107 0.0000 25925.2546 4898.5483 42216.9939 299.2306 37318.4456 42256.5125 299.2603 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 ENERGY: 134200 1785.1191 4710.2730 3638.1470 2406.2512 -37.2391 -1116.2894 0.0000 25904.7828 4959.5824 42250.6271 302.9589 37291.0447 42293.9154 299.5351 PRESSURE: 134300 0 0 0 0 0 0 0 0 0 GPRESSURE: 134300 0 0 0 0 0 0 0 0 0 PRESSAVG: 134300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134300 0 0 0 0 0 0 0 0 0 ENERGY: 134300 1777.1996 4783.8209 3590.4934 2399.8937 -37.4809 -1068.7898 0.0000 25897.1805 4955.9075 42298.2247 302.7344 37342.3173 42338.1110 301.3971 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 ENERGY: 134400 1748.3471 4737.5948 3593.7037 2403.4066 -37.0190 -1083.5364 0.0000 25919.8999 4930.5927 42212.9893 301.1880 37282.3966 42254.8756 299.4606 PRESSURE: 134500 0 0 0 0 0 0 0 0 0 GPRESSURE: 134500 0 0 0 0 0 0 0 0 0 PRESSAVG: 134500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134500 0 0 0 0 0 0 0 0 0 ENERGY: 134500 1758.1549 4765.3515 3634.3083 2401.7369 -37.4305 -1085.0488 0.0000 25930.2473 4875.5535 42242.8729 297.8259 37367.3195 42288.8777 299.2136 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 ENERGY: 134600 1798.3229 4856.3179 3621.7468 2397.4807 -36.1412 -1116.5051 0.0000 25947.4731 4819.7412 42288.4362 294.4166 37468.6950 42330.3924 300.2868 PRESSURE: 134700 0 0 0 0 0 0 0 0 0 GPRESSURE: 134700 0 0 0 0 0 0 0 0 0 PRESSAVG: 134700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134700 0 0 0 0 0 0 0 0 0 ENERGY: 134700 1856.9116 4759.1334 3562.5710 2396.1578 -36.3766 -1062.8220 0.0000 25946.8220 4893.0511 42315.4484 298.8948 37422.3972 42354.8325 300.4233 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 ENERGY: 134800 1811.8217 4846.6105 3582.2542 2318.1387 -37.6583 -1043.9241 0.0000 25931.1419 4767.3073 42175.6920 291.2137 37408.3847 42214.2807 300.1014 PRESSURE: 134900 0 0 0 0 0 0 0 0 0 GPRESSURE: 134900 0 0 0 0 0 0 0 0 0 PRESSAVG: 134900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134900 0 0 0 0 0 0 0 0 0 ENERGY: 134900 1858.0059 4717.6070 3588.0087 2353.9301 -38.2162 -1082.4649 0.0000 25924.3165 4827.3682 42148.5553 294.8825 37321.1871 42191.6837 297.0163 TMD 135000 Domain: 1 0.361134 0.979919 TMD 135000 Domain: 2 0.361134 0.653209 TMD 135000 Domain: 3 0.361134 1.24028 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 1769.06, 0.0130217/step Wall: 1781, 0.0131212/step, 0.2442 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 1801.0468 4781.1624 3575.1170 2355.1471 -37.3693 -1146.9181 0.0000 25954.6254 4863.7159 42146.5272 297.1028 37282.8113 42186.7143 295.0837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 1817.9987 4752.2436 3600.8761 2386.5729 -37.4853 -1148.3943 0.0000 25929.7595 4800.8205 42102.3917 293.2608 37301.5713 42142.9583 295.7107 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 ENERGY: 135200 1739.3805 4752.7920 3569.3898 2335.3453 -36.5267 -1099.0389 0.0000 25917.8621 4894.0000 42073.2041 298.9528 37179.2041 42117.4681 296.0038 PRESSURE: 135300 0 0 0 0 0 0 0 0 0 GPRESSURE: 135300 0 0 0 0 0 0 0 0 0 PRESSAVG: 135300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135300 0 0 0 0 0 0 0 0 0 ENERGY: 135300 1737.5524 4773.8048 3543.8843 2349.0194 -37.0750 -1099.4397 0.0000 25941.0578 4911.1032 42119.9073 299.9975 37208.8040 42161.6949 295.9957 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 ENERGY: 135400 1759.0362 4785.4653 3585.7301 2356.9647 -36.9290 -1104.3591 0.0000 25963.4925 4850.5783 42159.9789 296.3003 37309.4006 42200.4769 296.8005 PRESSURE: 135500 0 0 0 0 0 0 0 0 0 GPRESSURE: 135500 0 0 0 0 0 0 0 0 0 PRESSAVG: 135500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135500 0 0 0 0 0 0 0 0 0 ENERGY: 135500 1747.9492 4786.2908 3604.3244 2361.8352 -36.9981 -1091.5969 0.0000 25937.7033 4826.7757 42136.2837 294.8463 37309.5080 42170.4177 296.3399 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 ENERGY: 135600 1758.6211 4691.6109 3578.2052 2486.7782 -36.8620 -1071.6883 0.0000 25912.4637 4853.6622 42172.7911 296.4887 37319.1289 42211.2371 295.9912 PRESSURE: 135700 0 0 0 0 0 0 0 0 0 GPRESSURE: 135700 0 0 0 0 0 0 0 0 0 PRESSAVG: 135700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135700 0 0 0 0 0 0 0 0 0 ENERGY: 135700 1766.1653 4769.0982 3582.1889 2345.6837 -37.5504 -1136.9982 0.0000 25948.4514 4877.5192 42114.5581 297.9460 37237.0389 42155.3916 296.0283 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 ENERGY: 135800 1760.1345 4837.6608 3555.3984 2321.3983 -36.9854 -1065.5669 0.0000 25949.8239 4838.6803 42160.5438 295.5735 37321.8636 42199.9561 296.6588 PRESSURE: 135900 0 0 0 0 0 0 0 0 0 GPRESSURE: 135900 0 0 0 0 0 0 0 0 0 PRESSAVG: 135900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135900 0 0 0 0 0 0 0 0 0 ENERGY: 135900 1718.7992 4729.2839 3609.1811 2342.7975 -36.0407 -1044.4382 0.0000 25943.5141 4857.9714 42121.0682 296.7519 37263.0969 42160.2241 296.4415 TMD 136000 Domain: 1 0.355578 0.985248 TMD 136000 Domain: 2 0.355578 0.663547 TMD 136000 Domain: 3 0.355578 1.26765 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 1782.08, 0.0130197/step Wall: 1794.11, 0.0131158/step, 0.240457 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 1766.1379 4700.4410 3580.5286 2410.7209 -36.6071 -1102.1715 0.0000 25952.0314 4856.2373 42127.3183 296.6460 37271.0811 42168.3758 295.5784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 1735.3758 4682.9578 3620.5090 2432.7949 -37.1871 -1062.1504 0.0000 25918.1396 4829.2528 42119.6925 294.9976 37290.4397 42158.4882 297.2300 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 ENERGY: 136200 1684.2563 4763.1643 3610.3391 2372.3457 -36.4781 -1104.9852 0.0000 25933.0609 4927.8719 42149.5751 301.0218 37221.7032 42191.9925 296.8905 LDB: ============= START OF LOAD BALANCING ============== 1798.13 LDB: ============== END OF LOAD BALANCING =============== 1798.14 LDB: =============== DONE WITH MIGRATION ================ 1798.14 PRESSURE: 136300 0 0 0 0 0 0 0 0 0 GPRESSURE: 136300 0 0 0 0 0 0 0 0 0 PRESSAVG: 136300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136300 0 0 0 0 0 0 0 0 0 ENERGY: 136300 1739.5082 4769.3358 3588.2541 2393.3476 -36.2872 -1117.4796 0.0000 25918.1948 4847.6438 42102.5176 296.1211 37254.8738 42143.3977 296.7263 LDB: ============= START OF LOAD BALANCING ============== 1799.47 LDB: ============== END OF LOAD BALANCING =============== 1799.47 LDB: =============== DONE WITH MIGRATION ================ 1799.47 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 ENERGY: 136400 1749.1448 4714.8817 3571.3001 2407.2766 -36.8026 -1061.0555 0.0000 25929.7036 4861.3618 42135.8106 296.9590 37274.4488 42172.7355 297.3098 PRESSURE: 136500 0 0 0 0 0 0 0 0 0 GPRESSURE: 136500 0 0 0 0 0 0 0 0 0 PRESSAVG: 136500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136500 0 0 0 0 0 0 0 0 0 ENERGY: 136500 1806.8315 4720.2641 3537.2362 2397.0611 -37.1826 -1112.2009 0.0000 25954.1590 4905.3103 42171.4787 299.6437 37266.1684 42212.0036 298.1343 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 ENERGY: 136600 1753.8946 4798.8038 3617.7414 2349.4101 -38.1313 -1090.0243 0.0000 25959.8860 4837.4941 42189.0747 295.5011 37351.5805 42227.9985 296.5151 PRESSURE: 136700 0 0 0 0 0 0 0 0 0 GPRESSURE: 136700 0 0 0 0 0 0 0 0 0 PRESSAVG: 136700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136700 0 0 0 0 0 0 0 0 0 ENERGY: 136700 1782.6392 4735.8750 3608.1240 2403.5252 -39.2186 -1040.5856 0.0000 25929.1195 4883.7726 42263.2514 298.3280 37379.4788 42300.8218 299.0877 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 ENERGY: 136800 1783.6295 4687.8110 3622.0027 2424.9662 -37.8821 -1100.4700 0.0000 25969.8342 4844.1782 42194.0696 295.9094 37349.8914 42231.4698 299.1437 PRESSURE: 136900 0 0 0 0 0 0 0 0 0 GPRESSURE: 136900 0 0 0 0 0 0 0 0 0 PRESSAVG: 136900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136900 0 0 0 0 0 0 0 0 0 ENERGY: 136900 1725.1726 4734.3045 3592.5957 2397.1720 -37.8337 -1109.1424 0.0000 25971.3505 4857.6619 42131.2811 296.7330 37273.6192 42171.3605 296.1527 TMD 137000 Domain: 1 0.350022 0.997787 TMD 137000 Domain: 2 0.350022 0.640949 TMD 137000 Domain: 3 0.350022 1.26091 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 TIMING: 137000 CPU: 1795.12, 0.0130428/step Wall: 1807.25, 0.0131392/step, 0.237236 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 1780.6564 4861.9273 3560.6341 2267.8916 -37.8084 -1083.0967 0.0000 25955.8610 4900.3315 42206.3968 299.3395 37306.0653 42246.9954 297.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 1731.4969 4772.0577 3597.5649 2399.5017 -36.4762 -1065.7536 0.0000 25934.9917 4889.5626 42222.9456 298.6817 37333.3830 42264.3339 299.6899 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 ENERGY: 137200 1804.6331 4783.4135 3549.4006 2380.5522 -37.2137 -1086.2981 0.0000 25948.7549 4911.8430 42255.0856 300.0427 37343.2426 42295.5342 299.5286 PRESSURE: 137300 0 0 0 0 0 0 0 0 0 GPRESSURE: 137300 0 0 0 0 0 0 0 0 0 PRESSAVG: 137300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137300 0 0 0 0 0 0 0 0 0 ENERGY: 137300 1721.7136 4690.6282 3617.1292 2438.3333 -37.2282 -1085.2148 0.0000 25946.9927 4926.9873 42219.3411 300.9678 37292.3538 42265.6954 300.0255 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 ENERGY: 137400 1739.3425 4774.2920 3589.5487 2399.6647 -37.2371 -1069.8787 0.0000 25956.5867 4881.1277 42233.4464 298.1664 37352.3188 42272.3421 298.9864 PRESSURE: 137500 0 0 0 0 0 0 0 0 0 GPRESSURE: 137500 0 0 0 0 0 0 0 0 0 PRESSAVG: 137500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137500 0 0 0 0 0 0 0 0 0 ENERGY: 137500 1795.1311 4820.9962 3590.6174 2367.2731 -37.6058 -1124.6599 0.0000 25929.7016 4918.6764 42260.1300 300.4601 37341.4537 42303.8727 300.5174 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 ENERGY: 137600 1782.1613 4705.2686 3575.8830 2401.0336 -37.2140 -1084.6992 0.0000 25908.6395 4896.2908 42147.3635 299.0927 37251.0727 42190.7176 299.3926 PRESSURE: 137700 0 0 0 0 0 0 0 0 0 GPRESSURE: 137700 0 0 0 0 0 0 0 0 0 PRESSAVG: 137700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137700 0 0 0 0 0 0 0 0 0 ENERGY: 137700 1770.1286 4806.5162 3559.1307 2347.4131 -37.4409 -1112.3879 0.0000 25934.8589 4896.8555 42165.0741 299.1272 37268.2186 42209.7462 297.7147 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 ENERGY: 137800 1827.7484 4735.0437 3575.5886 2345.7874 -36.5712 -1041.3176 0.0000 25949.2001 4863.3775 42218.8570 297.0822 37355.4794 42255.0392 298.1537 PRESSURE: 137900 0 0 0 0 0 0 0 0 0 GPRESSURE: 137900 0 0 0 0 0 0 0 0 0 PRESSAVG: 137900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137900 0 0 0 0 0 0 0 0 0 ENERGY: 137900 1824.7564 4751.9254 3591.6333 2401.4246 -36.2810 -1112.0481 0.0000 25959.8513 4895.4542 42276.7160 299.0416 37381.2619 42318.2439 298.6620 TMD 138000 Domain: 1 0.344466 0.95557 TMD 138000 Domain: 2 0.344466 0.633772 TMD 138000 Domain: 3 0.344466 1.27544 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 1808.13, 0.0130137/step Wall: 1820.36, 0.0131098/step, 0.233063 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 1771.0784 4773.7884 3548.9923 2365.0738 -36.7494 -1086.8602 0.0000 25968.4446 4933.9168 42237.6847 301.3911 37303.7679 42275.6582 299.4299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 1772.1344 4719.8812 3565.1951 2395.0278 -36.4102 -1120.2664 0.0000 25980.3546 4918.4272 42194.3436 300.4449 37275.9164 42234.7663 299.5988 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 ENERGY: 138200 1788.1799 4673.6058 3583.2288 2421.7293 -35.7242 -1075.7084 0.0000 25950.8624 4893.4333 42199.6069 298.9181 37306.1736 42238.0827 298.3530 PRESSURE: 138300 0 0 0 0 0 0 0 0 0 GPRESSURE: 138300 0 0 0 0 0 0 0 0 0 PRESSAVG: 138300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138300 0 0 0 0 0 0 0 0 0 ENERGY: 138300 1812.1862 4783.4944 3573.9151 2353.5932 -36.1141 -1105.6831 0.0000 25973.2968 4936.9073 42291.5958 301.5738 37354.6884 42335.7915 299.2225 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 ENERGY: 138400 1868.3220 4805.1085 3581.0381 2355.2894 -37.9363 -1115.5203 0.0000 25963.8371 4871.5244 42291.6629 297.5798 37420.1385 42329.5268 301.7094 PRESSURE: 138500 0 0 0 0 0 0 0 0 0 GPRESSURE: 138500 0 0 0 0 0 0 0 0 0 PRESSAVG: 138500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138500 0 0 0 0 0 0 0 0 0 ENERGY: 138500 1787.7615 4696.8944 3558.9318 2395.3450 -36.8576 -1051.4991 0.0000 25965.3827 4941.7101 42257.6688 301.8672 37315.9588 42302.9394 299.9764 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 ENERGY: 138600 1862.6225 4737.0650 3559.2419 2389.3285 -36.5040 -1080.4076 0.0000 25942.6828 4870.7290 42244.7581 297.5312 37374.0292 42280.8101 301.5297 PRESSURE: 138700 0 0 0 0 0 0 0 0 0 GPRESSURE: 138700 0 0 0 0 0 0 0 0 0 PRESSAVG: 138700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138700 0 0 0 0 0 0 0 0 0 ENERGY: 138700 1823.3205 4647.6307 3569.1736 2470.1733 -36.2962 -1097.5752 0.0000 25941.0202 4922.0607 42239.5074 300.6669 37317.4467 42280.6597 299.4918 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 ENERGY: 138800 1799.4914 4777.1047 3571.5366 2400.2778 -36.8788 -1078.0901 0.0000 25936.9253 4887.4213 42257.7883 298.5509 37370.3670 42296.1137 299.1800 PRESSURE: 138900 0 0 0 0 0 0 0 0 0 GPRESSURE: 138900 0 0 0 0 0 0 0 0 0 PRESSAVG: 138900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138900 0 0 0 0 0 0 0 0 0 ENERGY: 138900 1816.6419 4749.2678 3602.8019 2436.6559 -37.6738 -1085.7313 0.0000 25936.8193 4861.5255 42280.3074 296.9690 37418.7818 42313.0265 301.0551 TMD 139000 Domain: 1 0.33891 0.971226 TMD 139000 Domain: 2 0.33891 0.623601 TMD 139000 Domain: 3 0.33891 1.26951 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 1821.16, 0.0130267/step Wall: 1833.49, 0.0131284/step, 0.229748 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 1776.8638 4828.5023 3574.5627 2292.8300 -37.3923 -1101.2297 0.0000 25945.4848 4958.0211 42237.6427 302.8635 37279.6216 42280.3938 299.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 1763.4410 4754.2973 3625.3587 2342.4195 -36.8773 -1065.1832 0.0000 25924.9660 4938.9761 42247.3981 301.7002 37308.4220 42289.4156 299.1301 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 ENERGY: 139200 1795.3059 4702.6886 3600.3006 2435.3804 -36.3632 -1064.8835 0.0000 25944.1759 4858.1029 42234.7076 296.7600 37376.6047 42274.7503 300.5272 PRESSURE: 139300 0 0 0 0 0 0 0 0 0 GPRESSURE: 139300 0 0 0 0 0 0 0 0 0 PRESSAVG: 139300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139300 0 0 0 0 0 0 0 0 0 ENERGY: 139300 1795.9536 4839.5428 3587.3645 2319.1673 -37.2893 -1086.5387 0.0000 25962.3398 4817.2578 42197.7979 294.2649 37380.5401 42233.7800 298.2606 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 ENERGY: 139400 1803.5376 4642.4358 3602.6535 2428.2135 -37.4189 -1061.2038 0.0000 25951.7619 4877.6010 42207.5806 297.9510 37329.9796 42248.0710 297.1501 PRESSURE: 139500 0 0 0 0 0 0 0 0 0 GPRESSURE: 139500 0 0 0 0 0 0 0 0 0 PRESSAVG: 139500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139500 0 0 0 0 0 0 0 0 0 ENERGY: 139500 1831.2691 4727.5707 3547.5216 2375.1663 -37.6125 -1132.4725 0.0000 25974.4432 4815.7103 42101.5962 294.1704 37285.8860 42140.4187 297.1401 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 ENERGY: 139600 1765.2475 4773.2437 3567.8636 2380.2327 -38.1717 -1105.2669 0.0000 25939.8981 4831.6707 42114.7177 295.1453 37283.0470 42154.4410 295.9094 PRESSURE: 139700 0 0 0 0 0 0 0 0 0 GPRESSURE: 139700 0 0 0 0 0 0 0 0 0 PRESSAVG: 139700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139700 0 0 0 0 0 0 0 0 0 ENERGY: 139700 1782.6133 4671.1874 3592.4551 2443.7963 -38.3963 -1082.3248 0.0000 25933.3856 4837.4706 42140.1872 295.4996 37302.7166 42179.9701 296.0829 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 ENERGY: 139800 1794.0619 4697.0338 3594.4465 2381.1772 -38.4355 -1121.8914 0.0000 25963.6926 4809.5390 42079.6241 293.7934 37270.0851 42120.2468 295.1547 PRESSURE: 139900 0 0 0 0 0 0 0 0 0 GPRESSURE: 139900 0 0 0 0 0 0 0 0 0 PRESSAVG: 139900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139900 0 0 0 0 0 0 0 0 0 ENERGY: 139900 1786.3668 4707.3206 3571.2601 2346.1717 -37.3083 -1060.4055 0.0000 25966.3966 4933.5705 42213.3724 301.3699 37279.8019 42254.6546 297.1206 TMD 140000 Domain: 1 0.333354 0.963117 TMD 140000 Domain: 2 0.333354 0.647327 TMD 140000 Domain: 3 0.333354 1.30022 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 TIMING: 140000 CPU: 1834.18, 0.0130227/step Wall: 1846.61, 0.0131174/step, 0.22591 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 1841.2127 4679.5900 3588.0314 2405.6668 -37.3167 -1052.1013 0.0000 25968.7798 4897.0506 42290.9134 299.1391 37393.8628 42331.4411 299.5813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 1830.2189 4692.0780 3590.6232 2398.3603 -37.8896 -1037.6804 0.0000 25951.3292 4968.1833 42355.2228 303.4843 37387.0395 42396.2040 301.2610 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 ENERGY: 140200 1829.7997 4770.5481 3578.8982 2347.5482 -37.2828 -1067.2758 0.0000 25924.4718 4938.8623 42285.5696 301.6932 37346.7073 42329.2056 302.4366 LDB: ============= START OF LOAD BALANCING ============== 1850.62 LDB: ============== END OF LOAD BALANCING =============== 1850.62 LDB: =============== DONE WITH MIGRATION ================ 1850.62 PRESSURE: 140300 0 0 0 0 0 0 0 0 0 GPRESSURE: 140300 0 0 0 0 0 0 0 0 0 PRESSAVG: 140300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140300 0 0 0 0 0 0 0 0 0 ENERGY: 140300 1836.6092 4781.4988 3579.3711 2385.3302 -37.7344 -1051.6315 0.0000 25922.1428 4868.1287 42283.7148 297.3724 37415.5861 42318.6876 302.5052 LDB: ============= START OF LOAD BALANCING ============== 1851.95 LDB: ============== END OF LOAD BALANCING =============== 1851.95 LDB: =============== DONE WITH MIGRATION ================ 1851.95 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 ENERGY: 140400 1807.1495 4746.7858 3598.1895 2384.5708 -36.8564 -1090.8717 0.0000 25940.8546 4912.5020 42262.3241 300.0830 37349.8221 42307.3476 301.4550 PRESSURE: 140500 0 0 0 0 0 0 0 0 0 GPRESSURE: 140500 0 0 0 0 0 0 0 0 0 PRESSAVG: 140500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140500 0 0 0 0 0 0 0 0 0 ENERGY: 140500 1817.7004 4777.4218 3646.2916 2370.2124 -37.1211 -1110.4303 0.0000 25940.1646 4969.7881 42374.0275 303.5823 37404.2395 42412.5312 302.7067 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 ENERGY: 140600 1818.2202 4764.5769 3599.4459 2406.1842 -38.6047 -1113.7983 0.0000 25987.7599 4927.4947 42351.2787 300.9988 37423.7840 42390.9602 303.3151 PRESSURE: 140700 0 0 0 0 0 0 0 0 0 GPRESSURE: 140700 0 0 0 0 0 0 0 0 0 PRESSAVG: 140700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140700 0 0 0 0 0 0 0 0 0 ENERGY: 140700 1753.7066 4728.5550 3589.3952 2433.0644 -38.4592 -1103.1396 0.0000 26000.3179 4875.3435 42238.7837 297.8131 37363.4402 42281.7671 299.9649 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 ENERGY: 140800 1799.3623 4808.8992 3583.9553 2359.7496 -36.9921 -1113.1572 0.0000 25973.5760 4847.2458 42222.6390 296.0968 37375.3931 42256.2365 298.1759 PRESSURE: 140900 0 0 0 0 0 0 0 0 0 GPRESSURE: 140900 0 0 0 0 0 0 0 0 0 PRESSAVG: 140900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140900 0 0 0 0 0 0 0 0 0 ENERGY: 140900 1821.1088 4644.0263 3594.0164 2370.1224 -38.2651 -1040.5854 0.0000 25957.1871 4910.4324 42218.0428 299.9565 37307.6104 42253.4533 298.0470 TMD 141000 Domain: 1 0.327799 0.978919 TMD 141000 Domain: 2 0.327799 0.62208 TMD 141000 Domain: 3 0.327799 1.21588 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 1847.23, 0.0130483/step Wall: 1859.75, 0.0131419/step, 0.222681 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 1766.9914 4809.1939 3584.9258 2353.7937 -38.2772 -1112.7691 0.0000 25966.0968 4931.6569 42261.6122 301.2531 37329.9553 42298.9713 298.6815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 1823.2103 4823.7398 3561.1317 2364.8521 -38.1350 -1095.7454 0.0000 25967.0995 4877.7708 42283.9239 297.9614 37406.1530 42326.0511 299.3547 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 ENERGY: 141200 1802.3101 4723.8873 3564.6498 2374.5257 -36.7730 -1085.1748 0.0000 25970.2249 4837.9306 42151.5806 295.5277 37313.6500 42193.1237 298.6250 PRESSURE: 141300 0 0 0 0 0 0 0 0 0 GPRESSURE: 141300 0 0 0 0 0 0 0 0 0 PRESSAVG: 141300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141300 0 0 0 0 0 0 0 0 0 ENERGY: 141300 1753.1181 4671.5953 3590.6822 2378.1079 -37.4290 -1088.0505 0.0000 25950.2312 4845.8984 42064.1536 296.0144 37218.2552 42103.6091 295.5517 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 ENERGY: 141400 1795.9881 4701.8063 3552.9645 2389.7648 -37.7524 -1126.9516 0.0000 25972.1941 4883.6139 42131.6276 298.3183 37248.0137 42173.3652 295.4164 PRESSURE: 141500 0 0 0 0 0 0 0 0 0 GPRESSURE: 141500 0 0 0 0 0 0 0 0 0 PRESSAVG: 141500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141500 0 0 0 0 0 0 0 0 0 ENERGY: 141500 1769.1461 4767.0216 3572.0480 2369.7155 -39.0229 -1098.8443 0.0000 25977.9474 4845.3568 42163.3683 295.9814 37318.0115 42199.2071 296.2218 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 ENERGY: 141600 1834.1806 4762.7555 3583.9683 2382.8162 -39.3043 -1064.4179 0.0000 25958.9444 4826.4454 42245.3883 294.8261 37418.9429 42285.7197 299.1521 PRESSURE: 141700 0 0 0 0 0 0 0 0 0 GPRESSURE: 141700 0 0 0 0 0 0 0 0 0 PRESSAVG: 141700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141700 0 0 0 0 0 0 0 0 0 ENERGY: 141700 1814.9274 4718.1493 3603.6900 2395.3785 -38.4803 -1080.3834 0.0000 25974.5294 4854.8396 42242.6504 296.5606 37387.8107 42278.2009 298.1915 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 ENERGY: 141800 1809.6414 4731.9436 3582.3440 2382.1219 -37.3830 -1099.1304 0.0000 25990.8928 4882.3058 42242.7360 298.2384 37360.4301 42280.1227 299.1914 PRESSURE: 141900 0 0 0 0 0 0 0 0 0 GPRESSURE: 141900 0 0 0 0 0 0 0 0 0 PRESSAVG: 141900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141900 0 0 0 0 0 0 0 0 0 ENERGY: 141900 1778.6116 4757.8013 3584.2086 2321.4023 -38.1715 -1057.4651 0.0000 25985.5050 4883.4443 42215.3365 298.3080 37331.8921 42255.4390 297.7359 TMD 142000 Domain: 1 0.322243 0.953187 TMD 142000 Domain: 2 0.322243 0.649423 TMD 142000 Domain: 3 0.322243 1.21019 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 1860.25, 0.0130229/step Wall: 1872.87, 0.0131178/step, 0.21863 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 1777.5264 4743.9538 3588.3798 2397.7206 -37.1191 -1089.7186 0.0000 25987.7375 4831.8424 42200.3229 295.1558 37368.4805 42244.6992 298.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 1764.8009 4690.2047 3592.5360 2447.2496 -36.5667 -1102.4868 0.0000 25997.9037 4856.6548 42210.2962 296.6715 37353.6414 42250.1593 297.2119 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 ENERGY: 142200 1790.5683 4717.6388 3575.2099 2420.0931 -36.4181 -1114.5506 0.0000 25977.0526 4846.4215 42176.0156 296.0464 37329.5941 42222.5134 296.7776 PRESSURE: 142300 0 0 0 0 0 0 0 0 0 GPRESSURE: 142300 0 0 0 0 0 0 0 0 0 PRESSAVG: 142300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142300 0 0 0 0 0 0 0 0 0 ENERGY: 142300 1744.7637 4733.3313 3565.9878 2418.3577 -35.9236 -1091.7145 0.0000 26008.5250 4873.5230 42216.8503 297.7019 37343.3273 42256.4732 297.1504 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 ENERGY: 142400 1784.8849 4721.6914 3534.6390 2385.1522 -36.2047 -1121.1491 0.0000 26027.5545 4894.6854 42191.2537 298.9946 37296.5683 42231.3642 296.8577 PRESSURE: 142500 0 0 0 0 0 0 0 0 0 GPRESSURE: 142500 0 0 0 0 0 0 0 0 0 PRESSAVG: 142500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142500 0 0 0 0 0 0 0 0 0 ENERGY: 142500 1769.2877 4717.0363 3536.7374 2407.8698 -37.8033 -1053.7090 0.0000 26015.7240 4864.0242 42219.1670 297.1217 37355.1429 42255.7062 296.7057 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 ENERGY: 142600 1806.9050 4703.5019 3568.2627 2384.0155 -37.5007 -1066.3036 0.0000 26006.7883 4832.1790 42197.8482 295.1764 37365.6692 42236.5688 297.2375 PRESSURE: 142700 0 0 0 0 0 0 0 0 0 GPRESSURE: 142700 0 0 0 0 0 0 0 0 0 PRESSAVG: 142700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142700 0 0 0 0 0 0 0 0 0 ENERGY: 142700 1756.6664 4723.3088 3599.9717 2398.1411 -38.0500 -1053.0113 0.0000 25981.8888 4798.7701 42167.6856 293.1356 37368.9155 42206.7677 296.6365 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 ENERGY: 142800 1800.1998 4712.4726 3570.2247 2388.2684 -37.6507 -1115.6225 0.0000 25967.6278 4917.4498 42202.9698 300.3852 37285.5201 42245.3547 296.7265 PRESSURE: 142900 0 0 0 0 0 0 0 0 0 GPRESSURE: 142900 0 0 0 0 0 0 0 0 0 PRESSAVG: 142900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142900 0 0 0 0 0 0 0 0 0 ENERGY: 142900 1802.5204 4737.3997 3502.5635 2349.5323 -37.2357 -1076.8822 0.0000 25951.3897 4885.9657 42115.2533 298.4620 37229.2876 42156.7264 296.4688 TMD 143000 Domain: 1 0.316687 0.928929 TMD 143000 Domain: 2 0.316687 0.626493 TMD 143000 Domain: 3 0.316687 1.23444 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 TIMING: 143000 CPU: 1873.27, 0.0130158/step Wall: 1885.98, 0.013111/step, 0.214874 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 1812.8615 4834.8377 3568.1141 2343.9537 -37.2656 -1076.5419 0.0000 25955.9446 4777.6147 42179.5188 291.8433 37401.9041 42220.2428 295.9669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 1781.3876 4690.6588 3556.0857 2383.8944 -36.8984 -1058.9659 0.0000 25971.4789 4863.0971 42150.7380 297.0650 37287.6409 42190.5937 297.6621 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 ENERGY: 143200 1757.4977 4663.6963 3558.2047 2426.7725 -37.5372 -1072.5106 0.0000 25971.5699 4859.0806 42126.7739 296.8197 37267.6933 42163.8469 296.7961 PRESSURE: 143300 0 0 0 0 0 0 0 0 0 GPRESSURE: 143300 0 0 0 0 0 0 0 0 0 PRESSAVG: 143300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143300 0 0 0 0 0 0 0 0 0 ENERGY: 143300 1761.1892 4619.1852 3580.9248 2416.4024 -37.5245 -1105.6032 0.0000 25980.5121 4895.3136 42110.3995 299.0330 37215.0859 42148.7850 295.7588 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 ENERGY: 143400 1769.2160 4698.3381 3580.7496 2400.6283 -38.0509 -1107.3882 0.0000 25968.8991 4855.6428 42128.0347 296.6097 37272.3920 42166.2326 296.0895 PRESSURE: 143500 0 0 0 0 0 0 0 0 0 GPRESSURE: 143500 0 0 0 0 0 0 0 0 0 PRESSAVG: 143500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143500 0 0 0 0 0 0 0 0 0 ENERGY: 143500 1789.4810 4724.3786 3551.1157 2467.1194 -37.4555 -1116.8287 0.0000 25952.1453 4853.4529 42183.4085 296.4759 37329.9556 42221.9833 296.2490 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 ENERGY: 143600 1773.1616 4754.1953 3577.4122 2395.0842 -37.6314 -1109.2806 0.0000 25945.9228 4872.6758 42171.5399 297.6502 37298.8640 42210.2971 297.9121 PRESSURE: 143700 0 0 0 0 0 0 0 0 0 GPRESSURE: 143700 0 0 0 0 0 0 0 0 0 PRESSAVG: 143700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143700 0 0 0 0 0 0 0 0 0 ENERGY: 143700 1803.3151 4623.6163 3616.2737 2473.0172 -37.9503 -1073.5982 0.0000 25916.5969 4793.8676 42115.1383 292.8361 37321.2707 42151.8667 296.3899 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 ENERGY: 143800 1754.5458 4767.0440 3563.5574 2380.0374 -38.3353 -1116.8072 0.0000 25950.7080 4857.5804 42118.3305 296.7280 37260.7502 42155.5251 297.1934 PRESSURE: 143900 0 0 0 0 0 0 0 0 0 GPRESSURE: 143900 0 0 0 0 0 0 0 0 0 PRESSAVG: 143900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143900 0 0 0 0 0 0 0 0 0 ENERGY: 143900 1784.9347 4721.6130 3581.5537 2363.6589 -37.7369 -1049.1062 0.0000 25927.2523 4906.2731 42198.4426 299.7025 37292.1694 42239.8074 296.7318 TMD 144000 Domain: 1 0.311131 0.991748 TMD 144000 Domain: 2 0.311131 0.618725 TMD 144000 Domain: 3 0.311131 1.28385 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 1886.28, 0.0130123/step Wall: 1899.08, 0.013106/step, 0.211152 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 1829.3538 4696.4044 3597.0142 2403.9805 -37.8091 -1093.8182 0.0000 25931.4301 4821.1726 42147.7283 294.5041 37326.5557 42180.9588 297.0647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 1764.7717 4707.6266 3631.1122 2420.9373 -37.6823 -1098.5945 0.0000 25920.5099 4922.7612 42231.4421 300.7097 37308.6810 42271.4198 298.8544 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 ENERGY: 144200 1823.3930 4760.6813 3597.7729 2407.1787 -38.7864 -1061.2026 0.0000 25920.2817 4892.9988 42302.3175 298.8916 37409.3187 42342.7071 300.8002 LDB: ============= START OF LOAD BALANCING ============== 1903.09 LDB: ============== END OF LOAD BALANCING =============== 1903.09 LDB: =============== DONE WITH MIGRATION ================ 1903.09 PRESSURE: 144300 0 0 0 0 0 0 0 0 0 GPRESSURE: 144300 0 0 0 0 0 0 0 0 0 PRESSAVG: 144300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144300 0 0 0 0 0 0 0 0 0 ENERGY: 144300 1742.7474 4768.6965 3556.2179 2440.2050 -38.5985 -1087.7944 0.0000 25913.6443 4994.8003 42289.9187 305.1102 37295.1183 42332.1130 301.4412 LDB: ============= START OF LOAD BALANCING ============== 1904.43 LDB: ============== END OF LOAD BALANCING =============== 1904.43 LDB: =============== DONE WITH MIGRATION ================ 1904.43 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 ENERGY: 144400 1796.0298 4797.4610 3608.0469 2350.1037 -38.3810 -1051.6836 0.0000 25932.3118 4892.7722 42286.6608 298.8778 37393.8886 42326.3501 300.5756 PRESSURE: 144500 0 0 0 0 0 0 0 0 0 GPRESSURE: 144500 0 0 0 0 0 0 0 0 0 PRESSAVG: 144500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144500 0 0 0 0 0 0 0 0 0 ENERGY: 144500 1818.7795 4670.5666 3609.8567 2407.8785 -36.8908 -1046.3510 0.0000 25958.5417 4939.3664 42321.7476 301.7240 37382.3812 42362.7570 301.2232 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 ENERGY: 144600 1712.4269 4702.9716 3632.4831 2390.4256 -36.0252 -1031.7699 0.0000 25933.8468 4900.6159 42204.9748 299.3569 37304.3589 42249.2911 299.1640 PRESSURE: 144700 0 0 0 0 0 0 0 0 0 GPRESSURE: 144700 0 0 0 0 0 0 0 0 0 PRESSAVG: 144700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144700 0 0 0 0 0 0 0 0 0 ENERGY: 144700 1799.0489 4645.1392 3615.4537 2484.0295 -36.5055 -1088.6361 0.0000 25946.8807 4936.3496 42301.7599 301.5397 37365.4104 42338.1758 299.5732 PRESSURE: 144800 0 0 0 0 0 0 0 0 0 GPRESSURE: 144800 0 0 0 0 0 0 0 0 0 PRESSAVG: 144800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144800 0 0 0 0 0 0 0 0 0 ENERGY: 144800 1800.3417 4722.1696 3585.2831 2392.1259 -36.9452 -1084.3868 0.0000 25982.5338 4923.4705 42284.5927 300.7530 37361.1222 42324.8472 299.6761 PRESSURE: 144900 0 0 0 0 0 0 0 0 0 GPRESSURE: 144900 0 0 0 0 0 0 0 0 0 PRESSAVG: 144900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144900 0 0 0 0 0 0 0 0 0 ENERGY: 144900 1830.4943 4743.3618 3591.5520 2387.4266 -36.6771 -1058.2274 0.0000 25943.2387 4882.5557 42283.7246 298.2537 37401.1689 42319.3071 299.4480 TMD 145000 Domain: 1 0.305575 0.95633 TMD 145000 Domain: 2 0.305575 0.645107 TMD 145000 Domain: 3 0.305575 1.25997 PRESSURE: 145000 0 0 0 0 0 0 0 0 0 GPRESSURE: 145000 0 0 0 0 0 0 0 0 0 PRESSAVG: 145000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145000 0 0 0 0 0 0 0 0 0 TIMING: 145000 CPU: 1899.32, 0.0130355/step Wall: 1912.21, 0.0131292/step, 0.207879 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 1834.3245 4692.6988 3582.9710 2427.2336 -37.5308 -1090.0644 0.0000 25925.9498 4861.5181 42197.1005 296.9686 37335.5824 42235.6137 298.4784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 1786.4529 4702.1298 3604.4163 2391.3071 -37.4249 -1081.8535 0.0000 25904.8416 4815.2213 42085.0906 294.1405 37269.8693 42125.7814 297.2398 PRESSURE: 145200 0 0 0 0 0 0 0 0 0 GPRESSURE: 145200 0 0 0 0 0 0 0 0 0 PRESSAVG: 145200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145200 0 0 0 0 0 0 0 0 0 ENERGY: 145200 1753.6265 4669.8790 3591.2262 2433.7071 -36.1886 -1058.3204 0.0000 25911.6679 4904.5417 42170.1394 299.5967 37265.5977 42209.8402 296.5982 PRESSURE: 145300 0 0 0 0 0 0 0 0 0 GPRESSURE: 145300 0 0 0 0 0 0 0 0 0 PRESSAVG: 145300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145300 0 0 0 0 0 0 0 0 0 ENERGY: 145300 1849.8197 4743.1625 3535.5378 2411.1133 -36.4879 -1166.1346 0.0000 25953.0726 4839.7332 42129.8166 295.6378 37290.0834 42170.9598 297.2984 PRESSURE: 145400 0 0 0 0 0 0 0 0 0 GPRESSURE: 145400 0 0 0 0 0 0 0 0 0 PRESSAVG: 145400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145400 0 0 0 0 0 0 0 0 0 ENERGY: 145400 1836.9071 4731.2417 3581.8137 2394.5988 -36.8419 -1130.1039 0.0000 25941.3419 4824.6906 42143.6480 294.7190 37318.9575 42180.7518 295.7613 PRESSURE: 145500 0 0 0 0 0 0 0 0 0 GPRESSURE: 145500 0 0 0 0 0 0 0 0 0 PRESSAVG: 145500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145500 0 0 0 0 0 0 0 0 0 ENERGY: 145500 1806.2759 4731.8425 3580.0231 2347.8119 -36.1808 -1105.5211 0.0000 25970.0438 4844.2927 42138.5880 295.9164 37294.2952 42178.6655 295.1523 PRESSURE: 145600 0 0 0 0 0 0 0 0 0 GPRESSURE: 145600 0 0 0 0 0 0 0 0 0 PRESSAVG: 145600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145600 0 0 0 0 0 0 0 0 0 ENERGY: 145600 1778.2724 4709.7174 3601.7644 2407.0159 -35.6796 -1104.4469 0.0000 25938.2937 4939.6873 42234.6246 301.7436 37294.9374 42275.0374 297.7135 PRESSURE: 145700 0 0 0 0 0 0 0 0 0 GPRESSURE: 145700 0 0 0 0 0 0 0 0 0 PRESSAVG: 145700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145700 0 0 0 0 0 0 0 0 0 ENERGY: 145700 1781.4423 4755.1543 3614.2677 2384.1446 -36.2378 -1057.2918 0.0000 25964.8292 4885.4575 42291.7661 298.4309 37406.3086 42328.2960 299.4606 PRESSURE: 145800 0 0 0 0 0 0 0 0 0 GPRESSURE: 145800 0 0 0 0 0 0 0 0 0 PRESSAVG: 145800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145800 0 0 0 0 0 0 0 0 0 ENERGY: 145800 1798.0440 4775.5546 3573.9622 2381.1150 -36.6766 -1096.7776 0.0000 25950.0010 4922.4772 42267.6999 300.6923 37345.2227 42302.9313 301.1345 PRESSURE: 145900 0 0 0 0 0 0 0 0 0 GPRESSURE: 145900 0 0 0 0 0 0 0 0 0 PRESSAVG: 145900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145900 0 0 0 0 0 0 0 0 0 ENERGY: 145900 1788.5416 4800.8392 3589.2831 2383.5534 -37.0782 -1081.3853 0.0000 25941.1113 4904.5390 42289.4041 299.5965 37384.8652 42330.3205 300.0762 TMD 146000 Domain: 1 0.300019 0.965412 TMD 146000 Domain: 2 0.300019 0.64802 TMD 146000 Domain: 3 0.300019 1.27422 PRESSURE: 146000 0 0 0 0 0 0 0 0 0 GPRESSURE: 146000 0 0 0 0 0 0 0 0 0 PRESSAVG: 146000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146000 0 0 0 0 0 0 0 0 0 TIMING: 146000 CPU: 1912.33, 0.0130108/step Wall: 1925.32, 0.0131055/step, 0.203863 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 1829.5301 4820.7533 3573.7287 2358.7615 -36.8481 -1132.1406 0.0000 25935.2402 4953.3894 42302.4145 302.5806 37349.0251 42342.7043 300.4395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 1787.2607 4730.4903 3585.7983 2424.5304 -36.8102 -1093.2895 0.0000 25938.5566 4865.2404 42201.7771 297.1960 37336.5366 42243.9793 300.9597 PRESSURE: 146200 0 0 0 0 0 0 0 0 0 GPRESSURE: 146200 0 0 0 0 0 0 0 0 0 PRESSAVG: 146200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146200 0 0 0 0 0 0 0 0 0 ENERGY: 146200 1832.1029 4768.2458 3594.8351 2354.7235 -36.8091 -1084.5451 0.0000 25931.7007 4856.9564 42217.2103 296.6899 37360.2539 42250.4433 298.7626 PRESSURE: 146300 0 0 0 0 0 0 0 0 0 GPRESSURE: 146300 0 0 0 0 0 0 0 0 0 PRESSAVG: 146300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146300 0 0 0 0 0 0 0 0 0 ENERGY: 146300 1770.1961 4737.0497 3612.2564 2355.8691 -38.2052 -1101.6405 0.0000 25938.7855 4914.5687 42188.8798 300.2092 37274.3111 42234.4003 298.4431 PRESSURE: 146400 0 0 0 0 0 0 0 0 0 GPRESSURE: 146400 0 0 0 0 0 0 0 0 0 PRESSAVG: 146400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146400 0 0 0 0 0 0 0 0 0 ENERGY: 146400 1781.3957 4790.1364 3589.6019 2351.3079 -37.8869 -1069.4507 0.0000 25943.2559 4936.5400 42284.9001 301.5513 37348.3602 42324.0069 298.4958 PRESSURE: 146500 0 0 0 0 0 0 0 0 0 GPRESSURE: 146500 0 0 0 0 0 0 0 0 0 PRESSAVG: 146500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146500 0 0 0 0 0 0 0 0 0 ENERGY: 146500 1809.4261 4806.6925 3609.6018 2385.1038 -36.5975 -1083.9253 0.0000 25951.8484 4792.7936 42234.9434 292.7705 37442.1498 42271.3672 299.0207 PRESSURE: 146600 0 0 0 0 0 0 0 0 0 GPRESSURE: 146600 0 0 0 0 0 0 0 0 0 PRESSAVG: 146600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146600 0 0 0 0 0 0 0 0 0 ENERGY: 146600 1817.1959 4868.7220 3584.0999 2364.4202 -37.3880 -1053.5889 0.0000 25966.3914 4812.4578 42322.3102 293.9717 37509.8525 42357.5234 299.1167 PRESSURE: 146700 0 0 0 0 0 0 0 0 0 GPRESSURE: 146700 0 0 0 0 0 0 0 0 0 PRESSAVG: 146700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146700 0 0 0 0 0 0 0 0 0 ENERGY: 146700 1821.5715 4758.3725 3585.1700 2406.2116 -38.0348 -1111.4600 0.0000 26000.0333 4875.5108 42297.3749 297.8233 37421.8641 42335.3783 299.9628 PRESSURE: 146800 0 0 0 0 0 0 0 0 0 GPRESSURE: 146800 0 0 0 0 0 0 0 0 0 PRESSAVG: 146800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146800 0 0 0 0 0 0 0 0 0 ENERGY: 146800 1781.7278 4818.4205 3570.1310 2386.4883 -37.8542 -1075.8136 0.0000 25974.5256 4926.4696 42344.0950 300.9362 37417.6254 42380.5614 301.0911 PRESSURE: 146900 0 0 0 0 0 0 0 0 0 GPRESSURE: 146900 0 0 0 0 0 0 0 0 0 PRESSAVG: 146900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146900 0 0 0 0 0 0 0 0 0 ENERGY: 146900 1798.0455 4684.4156 3637.2021 2413.5527 -36.0580 -1066.1050 0.0000 25992.9431 4930.7299 42354.7257 301.1964 37423.9958 42397.7844 301.6265 TMD 147000 Domain: 1 0.294463 0.92498 TMD 147000 Domain: 2 0.294463 0.5669 TMD 147000 Domain: 3 0.294463 1.20327 PRESSURE: 147000 0 0 0 0 0 0 0 0 0 GPRESSURE: 147000 0 0 0 0 0 0 0 0 0 PRESSAVG: 147000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147000 0 0 0 0 0 0 0 0 0 TIMING: 147000 CPU: 1925.32, 0.0129959/step Wall: 1938.41, 0.0130914/step, 0.200007 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 1780.2480 4766.4430 3577.3094 2400.9475 -36.3792 -1059.4339 0.0000 25972.7238 5026.1912 42428.0498 307.0277 37401.8586 42470.1273 301.8374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 1742.3964 4785.4834 3589.7102 2371.8251 -36.3203 -1087.0916 0.0000 25958.8100 5026.0232 42350.8364 307.0175 37324.8132 42398.0294 303.0446 PRESSURE: 147200 0 0 0 0 0 0 0 0 0 GPRESSURE: 147200 0 0 0 0 0 0 0 0 0 PRESSAVG: 147200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147200 0 0 0 0 0 0 0 0 0 ENERGY: 147200 1775.1563 4723.6829 3622.0076 2401.1345 -36.3048 -1087.2669 0.0000 25946.3719 4903.6995 42248.4810 299.5453 37344.7815 42294.8531 300.5799 PRESSURE: 147300 0 0 0 0 0 0 0 0 0 GPRESSURE: 147300 0 0 0 0 0 0 0 0 0 PRESSAVG: 147300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147300 0 0 0 0 0 0 0 0 0 ENERGY: 147300 1800.8987 4773.4797 3579.8870 2346.7915 -37.3535 -1097.8668 0.0000 25970.0975 4940.4622 42276.3964 301.7909 37335.9342 42312.7024 299.4770 PRESSURE: 147400 0 0 0 0 0 0 0 0 0 GPRESSURE: 147400 0 0 0 0 0 0 0 0 0 PRESSAVG: 147400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147400 0 0 0 0 0 0 0 0 0 ENERGY: 147400 1811.2867 4699.1778 3599.4573 2396.5508 -36.3632 -1139.2088 0.0000 25985.2501 4985.2605 42301.4111 304.5275 37316.1506 42344.7746 300.3214 PRESSURE: 147500 0 0 0 0 0 0 0 0 0 GPRESSURE: 147500 0 0 0 0 0 0 0 0 0 PRESSAVG: 147500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147500 0 0 0 0 0 0 0 0 0 ENERGY: 147500 1841.1426 4719.8538 3608.3890 2399.2247 -37.1452 -1055.9283 0.0000 25975.9833 4865.5566 42317.0765 297.2153 37451.5200 42352.0032 300.2043 PRESSURE: 147600 0 0 0 0 0 0 0 0 0 GPRESSURE: 147600 0 0 0 0 0 0 0 0 0 PRESSAVG: 147600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147600 0 0 0 0 0 0 0 0 0 ENERGY: 147600 1775.0635 4712.8565 3598.5434 2467.3779 -36.8522 -1105.4706 0.0000 25964.2300 4863.3568 42239.1053 297.0809 37375.7484 42283.0808 299.9386 PRESSURE: 147700 0 0 0 0 0 0 0 0 0 GPRESSURE: 147700 0 0 0 0 0 0 0 0 0 PRESSAVG: 147700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147700 0 0 0 0 0 0 0 0 0 ENERGY: 147700 1799.7052 4761.0222 3621.7654 2398.3260 -36.7173 -1091.2486 0.0000 25947.7299 4803.5154 42204.0982 293.4255 37400.5828 42244.7774 296.6827 PRESSURE: 147800 0 0 0 0 0 0 0 0 0 GPRESSURE: 147800 0 0 0 0 0 0 0 0 0 PRESSAVG: 147800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147800 0 0 0 0 0 0 0 0 0 ENERGY: 147800 1763.4688 4746.4552 3614.6413 2401.0548 -36.2308 -1088.9178 0.0000 25946.3813 4884.0754 42230.9281 298.3465 37346.8527 42266.4127 298.5802 PRESSURE: 147900 0 0 0 0 0 0 0 0 0 GPRESSURE: 147900 0 0 0 0 0 0 0 0 0 PRESSAVG: 147900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147900 0 0 0 0 0 0 0 0 0 ENERGY: 147900 1805.7191 4756.7068 3607.7855 2384.9668 -36.7793 -1080.4886 0.0000 25927.6675 4900.3486 42265.9263 299.3406 37365.5777 42304.9278 298.5248 TMD 148000 Domain: 1 0.288907 0.903883 TMD 148000 Domain: 2 0.288907 0.568204 TMD 148000 Domain: 3 0.288907 1.27723 PRESSURE: 148000 0 0 0 0 0 0 0 0 0 GPRESSURE: 148000 0 0 0 0 0 0 0 0 0 PRESSAVG: 148000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148000 0 0 0 0 0 0 0 0 0 TIMING: 148000 CPU: 1938.34, 0.0130197/step Wall: 1951.52, 0.013112/step, 0.19668 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 1814.9262 4737.3635 3604.4884 2377.2698 -35.9235 -1074.1726 0.0000 25936.7086 4878.6268 42239.2872 298.0137 37360.6604 42282.2397 298.5764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 1766.7381 4728.9435 3596.3573 2410.1289 -36.8422 -1025.9689 0.0000 25903.0661 4857.0479 42199.4709 296.6955 37342.4229 42239.2720 298.1001 PRESSURE: 148200 0 0 0 0 0 0 0 0 0 GPRESSURE: 148200 0 0 0 0 0 0 0 0 0 PRESSAVG: 148200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148200 0 0 0 0 0 0 0 0 0 ENERGY: 148200 1776.3559 4834.2481 3623.2932 2317.5415 -36.4551 -1124.8254 0.0000 25932.0308 4900.9257 42223.1146 299.3758 37322.1889 42262.3615 298.6352 LDB: ============= START OF LOAD BALANCING ============== 1955.54 LDB: ============== END OF LOAD BALANCING =============== 1955.54 LDB: =============== DONE WITH MIGRATION ================ 1955.54 PRESSURE: 148300 0 0 0 0 0 0 0 0 0 GPRESSURE: 148300 0 0 0 0 0 0 0 0 0 PRESSAVG: 148300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148300 0 0 0 0 0 0 0 0 0 ENERGY: 148300 1769.4777 4774.0906 3615.9366 2378.5858 -36.1164 -1105.3732 0.0000 25929.2508 4921.6343 42247.4862 300.6408 37325.8519 42293.2936 299.7082 LDB: ============= START OF LOAD BALANCING ============== 1956.88 LDB: ============== END OF LOAD BALANCING =============== 1956.88 LDB: =============== DONE WITH MIGRATION ================ 1956.88 PRESSURE: 148400 0 0 0 0 0 0 0 0 0 GPRESSURE: 148400 0 0 0 0 0 0 0 0 0 PRESSAVG: 148400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148400 0 0 0 0 0 0 0 0 0 ENERGY: 148400 1788.7430 4674.4185 3619.8028 2407.4088 -37.0607 -1081.0743 0.0000 25941.4689 4982.5215 42296.2285 304.3601 37313.7070 42339.5446 300.7546 PRESSURE: 148500 0 0 0 0 0 0 0 0 0 GPRESSURE: 148500 0 0 0 0 0 0 0 0 0 PRESSAVG: 148500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148500 0 0 0 0 0 0 0 0 0 ENERGY: 148500 1821.6798 4756.7697 3575.8567 2346.1239 -35.7543 -1079.1401 0.0000 25926.7742 4946.2684 42258.5784 302.1456 37312.3100 42295.4360 300.1447 PRESSURE: 148600 0 0 0 0 0 0 0 0 0 GPRESSURE: 148600 0 0 0 0 0 0 0 0 0 PRESSAVG: 148600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148600 0 0 0 0 0 0 0 0 0 ENERGY: 148600 1795.5430 4834.1529 3555.8181 2383.0439 -36.4621 -1064.3236 0.0000 25948.2122 4897.3979 42313.3823 299.1603 37415.9844 42353.6575 301.9158 PRESSURE: 148700 0 0 0 0 0 0 0 0 0 GPRESSURE: 148700 0 0 0 0 0 0 0 0 0 PRESSAVG: 148700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148700 0 0 0 0 0 0 0 0 0 ENERGY: 148700 1852.3847 4681.6707 3603.9975 2446.4076 -36.8187 -1153.3662 0.0000 25981.2455 4948.7369 42324.2580 302.2964 37375.5211 42366.9887 301.5353 PRESSURE: 148800 0 0 0 0 0 0 0 0 0 GPRESSURE: 148800 0 0 0 0 0 0 0 0 0 PRESSAVG: 148800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148800 0 0 0 0 0 0 0 0 0 ENERGY: 148800 1818.8594 4797.0535 3572.4404 2377.9566 -35.9431 -1091.2732 0.0000 25969.7597 4919.2759 42328.1292 300.4968 37408.8533 42369.2656 301.7753 PRESSURE: 148900 0 0 0 0 0 0 0 0 0 GPRESSURE: 148900 0 0 0 0 0 0 0 0 0 PRESSAVG: 148900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148900 0 0 0 0 0 0 0 0 0 ENERGY: 148900 1871.6897 4767.1889 3567.5541 2360.0469 -37.6554 -1127.5851 0.0000 25987.2427 4931.0377 42319.5194 301.2152 37388.4817 42357.2101 301.0630 TMD 149000 Domain: 1 0.283351 0.88616 TMD 149000 Domain: 2 0.283351 0.628573 TMD 149000 Domain: 3 0.283351 1.19687 PRESSURE: 149000 0 0 0 0 0 0 0 0 0 GPRESSURE: 149000 0 0 0 0 0 0 0 0 0 PRESSAVG: 149000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149000 0 0 0 0 0 0 0 0 0 TIMING: 149000 CPU: 1951.39, 0.0130479/step Wall: 1964.66, 0.0131377/step, 0.193416 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 1853.2095 4730.8880 3560.0705 2383.7087 -37.5554 -1081.7660 0.0000 25975.0017 4989.4304 42372.9873 304.7822 37383.5569 42411.3056 301.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 1751.7250 4761.2952 3600.9189 2376.0019 -37.8267 -1113.2692 0.0000 25985.1710 4928.5687 42252.5847 301.0644 37324.0160 42299.4195 301.9680 PRESSURE: 149200 0 0 0 0 0 0 0 0 0 GPRESSURE: 149200 0 0 0 0 0 0 0 0 0 PRESSAVG: 149200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149200 0 0 0 0 0 0 0 0 0 ENERGY: 149200 1821.1991 4677.8950 3601.3446 2429.1850 -37.3329 -1102.0554 0.0000 25990.0440 4816.8625 42197.1421 294.2408 37380.2795 42239.8282 298.2542 PRESSURE: 149300 0 0 0 0 0 0 0 0 0 GPRESSURE: 149300 0 0 0 0 0 0 0 0 0 PRESSAVG: 149300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149300 0 0 0 0 0 0 0 0 0 ENERGY: 149300 1837.7331 4787.2079 3605.1492 2357.6768 -37.0247 -1129.3064 0.0000 25970.4287 4891.5722 42283.4368 298.8045 37391.8646 42322.9476 298.3407 PRESSURE: 149400 0 0 0 0 0 0 0 0 0 GPRESSURE: 149400 0 0 0 0 0 0 0 0 0 PRESSAVG: 149400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149400 0 0 0 0 0 0 0 0 0 ENERGY: 149400 1810.3847 4774.6093 3590.1217 2346.7004 -35.8742 -1063.1564 0.0000 25949.9156 4954.6594 42327.3605 302.6582 37372.7011 42369.3850 301.3540 PRESSURE: 149500 0 0 0 0 0 0 0 0 0 GPRESSURE: 149500 0 0 0 0 0 0 0 0 0 PRESSAVG: 149500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149500 0 0 0 0 0 0 0 0 0 ENERGY: 149500 1855.3093 4781.3057 3601.9286 2363.9117 -36.4375 -1053.1693 0.0000 25970.3227 4887.8496 42371.0209 298.5771 37483.1713 42407.2975 301.7819 PRESSURE: 149600 0 0 0 0 0 0 0 0 0 GPRESSURE: 149600 0 0 0 0 0 0 0 0 0 PRESSAVG: 149600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149600 0 0 0 0 0 0 0 0 0 ENERGY: 149600 1846.8007 4748.6405 3578.6939 2422.7407 -36.1538 -1071.0247 0.0000 25965.1343 4882.4765 42337.3082 298.2488 37454.8317 42374.8193 300.5207 PRESSURE: 149700 0 0 0 0 0 0 0 0 0 GPRESSURE: 149700 0 0 0 0 0 0 0 0 0 PRESSAVG: 149700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149700 0 0 0 0 0 0 0 0 0 ENERGY: 149700 1752.8716 4765.8563 3580.1222 2387.5955 -36.7319 -1030.9428 0.0000 25945.8887 4934.0444 42298.7039 301.3989 37364.6596 42343.0596 298.8471 PRESSURE: 149800 0 0 0 0 0 0 0 0 0 GPRESSURE: 149800 0 0 0 0 0 0 0 0 0 PRESSAVG: 149800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149800 0 0 0 0 0 0 0 0 0 ENERGY: 149800 1766.5796 4750.4886 3531.0025 2408.3078 -36.9389 -1062.0253 0.0000 25967.1520 4979.9814 42304.5478 304.2050 37324.5664 42342.6855 300.4817 PRESSURE: 149900 0 0 0 0 0 0 0 0 0 GPRESSURE: 149900 0 0 0 0 0 0 0 0 0 PRESSAVG: 149900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149900 0 0 0 0 0 0 0 0 0 ENERGY: 149900 1770.6312 4836.8301 3572.6154 2306.1644 -36.3337 -1022.9932 0.0000 25983.3463 4882.4048 42292.6653 298.2445 37410.2605 42328.5007 299.3702 TMD 150000 Domain: 1 0.277795 0.947492 TMD 150000 Domain: 2 0.277795 0.63446 TMD 150000 Domain: 3 0.277795 1.23777 PRESSURE: 150000 0 0 0 0 0 0 0 0 0 GPRESSURE: 150000 0 0 0 0 0 0 0 0 0 PRESSAVG: 150000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150000 0 0 0 0 0 0 0 0 0 TIMING: 150000 CPU: 1964.41, 0.0130172/step Wall: 1977.77, 0.0131107/step, 0.189377 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 1803.5062 4703.9741 3552.9720 2393.9016 -36.7843 -1094.2674 0.0000 25970.2454 4896.9634 42190.5111 299.1338 37293.5477 42231.2516 299.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 1767.1477 4718.2314 3547.9491 2422.5042 -36.0873 -1046.2611 0.0000 25938.2515 4902.0774 42213.8129 299.4462 37311.7355 42257.1792 298.7154 PRESSURE: 150200 0 0 0 0 0 0 0 0 0 GPRESSURE: 150200 0 0 0 0 0 0 0 0 0 PRESSAVG: 150200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150200 0 0 0 0 0 0 0 0 0 ENERGY: 150200 1801.7975 4716.0300 3571.6706 2378.4901 -36.0469 -1100.1057 0.0000 25969.0731 4879.0851 42179.9937 298.0417 37300.9086 42221.0197 298.1767 PRESSURE: 150300 0 0 0 0 0 0 0 0 0 GPRESSURE: 150300 0 0 0 0 0 0 0 0 0 PRESSAVG: 150300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150300 0 0 0 0 0 0 0 0 0 ENERGY: 150300 1828.6967 4780.2638 3571.1071 2336.5001 -36.5890 -1075.6985 0.0000 25959.7949 4802.3337 42166.4088 293.3533 37364.0751 42202.3728 295.4907 PRESSURE: 150400 0 0 0 0 0 0 0 0 0 GPRESSURE: 150400 0 0 0 0 0 0 0 0 0 PRESSAVG: 150400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150400 0 0 0 0 0 0 0 0 0 ENERGY: 150400 1827.9666 4743.9881 3581.6254 2402.7801 -36.1284 -1138.4826 0.0000 25981.0390 4916.7962 42279.5844 300.3453 37362.7882 42316.4835 298.3099 PRESSURE: 150500 0 0 0 0 0 0 0 0 0 GPRESSURE: 150500 0 0 0 0 0 0 0 0 0 PRESSAVG: 150500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150500 0 0 0 0 0 0 0 0 0 ENERGY: 150500 1878.6489 4622.9479 3604.0447 2455.7533 -35.5358 -1090.6450 0.0000 25978.8761 4908.0933 42322.1834 299.8137 37414.0901 42359.9710 300.8612 PRESSURE: 150600 0 0 0 0 0 0 0 0 0 GPRESSURE: 150600 0 0 0 0 0 0 0 0 0 PRESSAVG: 150600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150600 0 0 0 0 0 0 0 0 0 ENERGY: 150600 1868.3409 4735.5536 3592.3489 2401.5446 -36.3012 -1106.2452 0.0000 25982.8432 4895.7773 42333.8620 299.0613 37438.0846 42373.9536 300.1679 PRESSURE: 150700 0 0 0 0 0 0 0 0 0 GPRESSURE: 150700 0 0 0 0 0 0 0 0 0 PRESSAVG: 150700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150700 0 0 0 0 0 0 0 0 0 ENERGY: 150700 1800.7238 4695.8096 3605.2456 2405.2972 -35.6942 -1064.6641 0.0000 25968.6221 4913.3717 42288.7116 300.1361 37375.3399 42330.9055 300.2999 PRESSURE: 150800 0 0 0 0 0 0 0 0 0 GPRESSURE: 150800 0 0 0 0 0 0 0 0 0 PRESSAVG: 150800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150800 0 0 0 0 0 0 0 0 0 ENERGY: 150800 1811.1795 4791.5849 3597.7588 2387.3352 -36.2278 -1107.2531 0.0000 25949.7214 4901.5468 42295.6456 299.4138 37394.0989 42333.1283 298.9445 PRESSURE: 150900 0 0 0 0 0 0 0 0 0 GPRESSURE: 150900 0 0 0 0 0 0 0 0 0 PRESSAVG: 150900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150900 0 0 0 0 0 0 0 0 0 ENERGY: 150900 1808.4636 4795.0055 3583.5010 2377.3144 -35.6261 -1110.2910 0.0000 25940.8371 4971.7312 42330.9358 303.7010 37359.2046 42374.9613 299.8065 TMD 151000 Domain: 1 0.272239 0.889973 TMD 151000 Domain: 2 0.272239 0.659524 TMD 151000 Domain: 3 0.272239 1.24251 PRESSURE: 151000 0 0 0 0 0 0 0 0 0 GPRESSURE: 151000 0 0 0 0 0 0 0 0 0 PRESSAVG: 151000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151000 0 0 0 0 0 0 0 0 0 TIMING: 151000 CPU: 1977.43, 0.0130182/step Wall: 1990.88, 0.0131115/step, 0.185746 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 1790.5605 4715.4167 3632.0469 2434.4221 -36.4923 -1075.1778 0.0000 25941.3407 4913.5061 42315.6230 300.1443 37402.1168 42352.8159 300.8429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 1821.4395 4705.9342 3547.5771 2464.0453 -36.4799 -1105.0304 0.0000 25958.0081 4863.4495 42218.9434 297.0866 37355.4939 42255.2947 299.7924 PRESSURE: 151200 0 0 0 0 0 0 0 0 0 GPRESSURE: 151200 0 0 0 0 0 0 0 0 0 PRESSAVG: 151200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151200 0 0 0 0 0 0 0 0 0 ENERGY: 151200 1736.5733 4747.7348 3567.1765 2420.7706 -36.3169 -1065.5650 0.0000 25949.5825 4971.8841 42291.8400 303.7104 37319.9559 42331.6011 299.8610 PRESSURE: 151300 0 0 0 0 0 0 0 0 0 GPRESSURE: 151300 0 0 0 0 0 0 0 0 0 PRESSAVG: 151300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151300 0 0 0 0 0 0 0 0 0 ENERGY: 151300 1860.3882 4770.3768 3587.4753 2392.9861 -36.3837 -1089.3476 0.0000 25939.4810 4889.2234 42314.1994 298.6610 37424.9760 42350.6507 300.6898 PRESSURE: 151400 0 0 0 0 0 0 0 0 0 GPRESSURE: 151400 0 0 0 0 0 0 0 0 0 PRESSAVG: 151400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151400 0 0 0 0 0 0 0 0 0 ENERGY: 151400 1807.8482 4795.2618 3587.0520 2332.6591 -37.3860 -1104.9698 0.0000 25960.1005 4888.2524 42228.8183 298.6017 37340.5659 42270.9380 299.9730 PRESSURE: 151500 0 0 0 0 0 0 0 0 0 GPRESSURE: 151500 0 0 0 0 0 0 0 0 0 PRESSAVG: 151500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151500 0 0 0 0 0 0 0 0 0 ENERGY: 151500 1808.4273 4703.2956 3563.6410 2389.5406 -36.9428 -1055.6444 0.0000 25951.6006 4898.1637 42222.0817 299.2071 37323.9180 42260.7228 297.9921 PRESSURE: 151600 0 0 0 0 0 0 0 0 0 GPRESSURE: 151600 0 0 0 0 0 0 0 0 0 PRESSAVG: 151600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151600 0 0 0 0 0 0 0 0 0 ENERGY: 151600 1782.6926 4744.9243 3604.0056 2335.3540 -36.9645 -1087.3305 0.0000 25973.8303 4837.0501 42153.5619 295.4739 37316.5118 42193.8438 295.3977 PRESSURE: 151700 0 0 0 0 0 0 0 0 0 GPRESSURE: 151700 0 0 0 0 0 0 0 0 0 PRESSAVG: 151700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151700 0 0 0 0 0 0 0 0 0 ENERGY: 151700 1791.3668 4680.1413 3545.7265 2422.2712 -37.5324 -1087.4721 0.0000 25971.9348 4933.5484 42219.9846 301.3686 37286.4362 42261.5523 295.7608 PRESSURE: 151800 0 0 0 0 0 0 0 0 0 GPRESSURE: 151800 0 0 0 0 0 0 0 0 0 PRESSAVG: 151800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151800 0 0 0 0 0 0 0 0 0 ENERGY: 151800 1772.2933 4777.5204 3547.8421 2352.1992 -36.8512 -1064.5757 0.0000 25967.0711 4905.4318 42220.9310 299.6511 37315.4992 42260.9994 297.8464 PRESSURE: 151900 0 0 0 0 0 0 0 0 0 GPRESSURE: 151900 0 0 0 0 0 0 0 0 0 PRESSAVG: 151900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151900 0 0 0 0 0 0 0 0 0 ENERGY: 151900 1796.3341 4740.8248 3565.8028 2382.5723 -37.2358 -1068.1793 0.0000 25948.3612 4917.2999 42245.7799 300.3760 37328.4800 42283.3688 299.3023 TMD 152000 Domain: 1 0.266684 0.900865 TMD 152000 Domain: 2 0.266684 0.607068 TMD 152000 Domain: 3 0.266684 1.18943 PRESSURE: 152000 0 0 0 0 0 0 0 0 0 GPRESSURE: 152000 0 0 0 0 0 0 0 0 0 PRESSAVG: 152000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152000 0 0 0 0 0 0 0 0 0 TIMING: 152000 CPU: 1990.44, 0.0130157/step Wall: 2003.99, 0.0131067/step, 0.182037 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 1765.4327 4730.4142 3601.4626 2426.4682 -37.7818 -1105.5189 0.0000 25979.5989 4909.3581 42269.4340 299.8909 37360.0759 42312.0711 298.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 1745.9517 4823.2313 3555.5154 2375.3161 -37.2081 -1071.2678 0.0000 25971.8812 4855.2750 42218.6948 296.5872 37363.4198 42258.7421 297.1028 PRESSURE: 152200 0 0 0 0 0 0 0 0 0 GPRESSURE: 152200 0 0 0 0 0 0 0 0 0 PRESSAVG: 152200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152200 0 0 0 0 0 0 0 0 0 ENERGY: 152200 1843.5352 4750.5918 3579.8728 2381.3539 -36.8435 -1102.6599 0.0000 25995.4775 4870.3740 42281.7017 297.5096 37411.3277 42320.5299 298.2951 LDB: ============= START OF LOAD BALANCING ============== 2008.01 LDB: ============== END OF LOAD BALANCING =============== 2008.01 LDB: =============== DONE WITH MIGRATION ================ 2008.01 PRESSURE: 152300 0 0 0 0 0 0 0 0 0 GPRESSURE: 152300 0 0 0 0 0 0 0 0 0 PRESSAVG: 152300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152300 0 0 0 0 0 0 0 0 0 ENERGY: 152300 1855.4845 4748.1116 3578.3757 2376.6461 -36.4195 -1093.8124 0.0000 25984.2418 4933.4849 42346.1127 301.3647 37412.6279 42389.7587 300.0350 LDB: ============= START OF LOAD BALANCING ============== 2009.34 LDB: ============== END OF LOAD BALANCING =============== 2009.34 LDB: =============== DONE WITH MIGRATION ================ 2009.34 PRESSURE: 152400 0 0 0 0 0 0 0 0 0 GPRESSURE: 152400 0 0 0 0 0 0 0 0 0 PRESSAVG: 152400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152400 0 0 0 0 0 0 0 0 0 ENERGY: 152400 1823.4668 4744.6664 3628.6931 2398.0423 -36.5657 -1092.1566 0.0000 25993.2759 4900.5256 42359.9477 299.3514 37459.4221 42396.6877 301.0798 PRESSURE: 152500 0 0 0 0 0 0 0 0 0 GPRESSURE: 152500 0 0 0 0 0 0 0 0 0 PRESSAVG: 152500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152500 0 0 0 0 0 0 0 0 0 ENERGY: 152500 1789.4022 4765.5980 3610.1699 2418.3209 -36.6920 -1046.5215 0.0000 25985.7849 4892.7944 42378.8568 298.8791 37486.0625 42416.6316 300.9735 PRESSURE: 152600 0 0 0 0 0 0 0 0 0 GPRESSURE: 152600 0 0 0 0 0 0 0 0 0 PRESSAVG: 152600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152600 0 0 0 0 0 0 0 0 0 ENERGY: 152600 1842.2616 4671.6658 3599.1621 2446.8792 -36.4525 -1091.1335 0.0000 25979.3667 4913.5034 42325.2529 300.1441 37411.7495 42357.7713 301.2703 PRESSURE: 152700 0 0 0 0 0 0 0 0 0 GPRESSURE: 152700 0 0 0 0 0 0 0 0 0 PRESSAVG: 152700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152700 0 0 0 0 0 0 0 0 0 ENERGY: 152700 1802.7171 4646.9449 3580.7031 2446.2249 -35.8438 -1076.4354 0.0000 25972.5872 4994.5350 42331.4331 305.0940 37336.8981 42376.9589 299.3016 PRESSURE: 152800 0 0 0 0 0 0 0 0 0 GPRESSURE: 152800 0 0 0 0 0 0 0 0 0 PRESSAVG: 152800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152800 0 0 0 0 0 0 0 0 0 ENERGY: 152800 1824.2008 4716.1753 3544.1030 2475.3685 -36.6279 -1058.6525 0.0000 25960.7682 4893.1652 42318.5006 298.9018 37425.3354 42358.2929 300.0311 PRESSURE: 152900 0 0 0 0 0 0 0 0 0 GPRESSURE: 152900 0 0 0 0 0 0 0 0 0 PRESSAVG: 152900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152900 0 0 0 0 0 0 0 0 0 ENERGY: 152900 1802.3594 4698.3565 3631.2311 2391.1848 -38.1018 -1069.5377 0.0000 25942.8622 4945.5933 42303.9477 302.1044 37358.3544 42347.0678 299.0704 TMD 153000 Domain: 1 0.261128 0.948134 TMD 153000 Domain: 2 0.261128 0.622043 TMD 153000 Domain: 3 0.261128 1.16235 PRESSURE: 153000 0 0 0 0 0 0 0 0 0 GPRESSURE: 153000 0 0 0 0 0 0 0 0 0 PRESSAVG: 153000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0 TIMING: 153000 CPU: 2003.5, 0.0130547/step Wall: 2017.13, 0.0131448/step, 0.178915 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 1773.6178 4766.1053 3595.2865 2379.6256 -37.5435 -1077.3127 0.0000 25966.2502 4981.9741 42348.0031 304.3267 37366.0291 42389.5720 301.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 1789.4942 4765.8224 3593.7448 2434.5682 -37.3996 -1080.6231 0.0000 25970.4164 4887.6057 42323.6292 298.5622 37436.0234 42365.4624 300.6296 PRESSURE: 153200 0 0 0 0 0 0 0 0 0 GPRESSURE: 153200 0 0 0 0 0 0 0 0 0 PRESSAVG: 153200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153200 0 0 0 0 0 0 0 0 0 ENERGY: 153200 1785.9971 4672.0984 3554.9768 2413.2752 -38.6322 -1064.9123 0.0000 25988.0077 4988.6123 42299.4231 304.7322 37310.8108 42340.3315 299.3953 PRESSURE: 153300 0 0 0 0 0 0 0 0 0 GPRESSURE: 153300 0 0 0 0 0 0 0 0 0 PRESSAVG: 153300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153300 0 0 0 0 0 0 0 0 0 ENERGY: 153300 1820.8677 4825.2389 3591.9305 2301.1991 -37.3343 -1093.7405 0.0000 25990.5276 4879.2070 42277.8960 298.0491 37398.6891 42315.0189 297.4073 PRESSURE: 153400 0 0 0 0 0 0 0 0 0 GPRESSURE: 153400 0 0 0 0 0 0 0 0 0 PRESSAVG: 153400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153400 0 0 0 0 0 0 0 0 0 ENERGY: 153400 1772.3734 4723.4521 3584.7308 2411.6863 -36.9862 -1105.4328 0.0000 25996.4081 4959.7451 42305.9770 302.9688 37346.2319 42343.4564 299.9694 PRESSURE: 153500 0 0 0 0 0 0 0 0 0 GPRESSURE: 153500 0 0 0 0 0 0 0 0 0 PRESSAVG: 153500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153500 0 0 0 0 0 0 0 0 0 ENERGY: 153500 1774.6990 4812.5635 3585.9085 2369.4281 -37.0093 -1069.4789 0.0000 25991.3116 4855.1064 42282.5289 296.5769 37427.4225 42325.6605 299.4909 PRESSURE: 153600 0 0 0 0 0 0 0 0 0 GPRESSURE: 153600 0 0 0 0 0 0 0 0 0 PRESSAVG: 153600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153600 0 0 0 0 0 0 0 0 0 ENERGY: 153600 1779.1229 4764.7717 3581.6751 2383.4517 -37.1022 -1066.6015 0.0000 25977.2277 4829.9853 42212.5306 295.0424 37382.5454 42248.2539 298.4361 PRESSURE: 153700 0 0 0 0 0 0 0 0 0 GPRESSURE: 153700 0 0 0 0 0 0 0 0 0 PRESSAVG: 153700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153700 0 0 0 0 0 0 0 0 0 ENERGY: 153700 1825.3635 4741.6999 3590.0982 2365.8111 -37.3722 -1104.4216 0.0000 25959.1988 4863.6477 42204.0255 297.0987 37340.3777 42241.2506 297.8257 PRESSURE: 153800 0 0 0 0 0 0 0 0 0 GPRESSURE: 153800 0 0 0 0 0 0 0 0 0 PRESSAVG: 153800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153800 0 0 0 0 0 0 0 0 0 ENERGY: 153800 1783.5342 4728.0753 3591.4335 2450.3894 -38.5425 -1084.8888 0.0000 25950.3657 4881.0904 42261.4572 298.1642 37380.3668 42303.0061 298.8420 PRESSURE: 153900 0 0 0 0 0 0 0 0 0 GPRESSURE: 153900 0 0 0 0 0 0 0 0 0 PRESSAVG: 153900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153900 0 0 0 0 0 0 0 0 0 ENERGY: 153900 1807.6926 4824.9580 3601.2120 2391.5183 -38.5184 -1088.4806 0.0000 25958.3022 4823.5529 42280.2370 294.6495 37456.6841 42312.9818 299.9867 TMD 154000 Domain: 1 0.255572 0.93486 TMD 154000 Domain: 2 0.255572 0.616487 TMD 154000 Domain: 3 0.255572 1.23587 PRESSURE: 154000 0 0 0 0 0 0 0 0 0 GPRESSURE: 154000 0 0 0 0 0 0 0 0 0 PRESSAVG: 154000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154000 0 0 0 0 0 0 0 0 0 TIMING: 154000 CPU: 2016.54, 0.0130414/step Wall: 2030.26, 0.0131299/step, 0.175066 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 1808.3032 4723.8982 3561.8172 2411.5987 -38.7422 -1113.9156 0.0000 25985.1864 4901.9248 42240.0706 299.4369 37338.1458 42283.0950 297.7491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 1803.9434 4759.6449 3576.7072 2416.2110 -39.6828 -1087.7042 0.0000 25963.7676 4893.5916 42286.4787 298.9278 37392.8871 42326.0327 299.2720 PRESSURE: 154200 0 0 0 0 0 0 0 0 0 GPRESSURE: 154200 0 0 0 0 0 0 0 0 0 PRESSAVG: 154200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154200 0 0 0 0 0 0 0 0 0 ENERGY: 154200 1793.1434 4795.1629 3571.4835 2375.5784 -39.3944 -1060.7726 0.0000 25944.0694 4943.1987 42322.4694 301.9581 37379.2706 42361.3867 300.1723 PRESSURE: 154300 0 0 0 0 0 0 0 0 0 GPRESSURE: 154300 0 0 0 0 0 0 0 0 0 PRESSAVG: 154300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154300 0 0 0 0 0 0 0 0 0 ENERGY: 154300 1790.6828 4764.9096 3580.5248 2358.5978 -38.5504 -1029.6259 0.0000 25931.0351 4995.5640 42353.1377 305.1569 37357.5737 42398.8593 302.1853 PRESSURE: 154400 0 0 0 0 0 0 0 0 0 GPRESSURE: 154400 0 0 0 0 0 0 0 0 0 PRESSAVG: 154400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154400 0 0 0 0 0 0 0 0 0 ENERGY: 154400 1777.9431 4804.2128 3562.3728 2348.3881 -38.1363 -1075.8704 0.0000 25950.3676 4963.3870 42292.6649 303.1913 37329.2778 42336.2347 302.8705 PRESSURE: 154500 0 0 0 0 0 0 0 0 0 GPRESSURE: 154500 0 0 0 0 0 0 0 0 0 PRESSAVG: 154500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154500 0 0 0 0 0 0 0 0 0 ENERGY: 154500 1752.9809 4719.5591 3549.6008 2414.3176 -37.2942 -1092.6663 0.0000 25994.6726 4939.3228 42240.4932 301.7213 37301.1704 42282.1477 299.9784 PRESSURE: 154600 0 0 0 0 0 0 0 0 0 GPRESSURE: 154600 0 0 0 0 0 0 0 0 0 PRESSAVG: 154600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154600 0 0 0 0 0 0 0 0 0 ENERGY: 154600 1759.4777 4746.1677 3584.4242 2419.3706 -36.6478 -1100.4215 0.0000 25978.4282 4859.4732 42210.2723 296.8437 37350.7991 42255.9106 297.8727 PRESSURE: 154700 0 0 0 0 0 0 0 0 0 GPRESSURE: 154700 0 0 0 0 0 0 0 0 0 PRESSAVG: 154700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154700 0 0 0 0 0 0 0 0 0 ENERGY: 154700 1781.1475 4742.5571 3564.4840 2420.4970 -37.5148 -1126.9452 0.0000 25993.0214 4870.4627 42207.7097 297.5150 37337.2470 42246.5510 297.0928 PRESSURE: 154800 0 0 0 0 0 0 0 0 0 GPRESSURE: 154800 0 0 0 0 0 0 0 0 0 PRESSAVG: 154800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154800 0 0 0 0 0 0 0 0 0 ENERGY: 154800 1768.7481 4779.0610 3574.5785 2415.5930 -38.1257 -1061.9028 0.0000 25953.6965 4880.6343 42272.2830 298.1363 37391.6487 42313.7743 298.8241 PRESSURE: 154900 0 0 0 0 0 0 0 0 0 GPRESSURE: 154900 0 0 0 0 0 0 0 0 0 PRESSAVG: 154900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154900 0 0 0 0 0 0 0 0 0 ENERGY: 154900 1825.1588 4718.4387 3625.8549 2380.2960 -37.7448 -1120.8721 0.0000 25972.1479 4876.3396 42239.6190 297.8740 37363.2794 42281.5442 298.4523 TMD 155000 Domain: 1 0.250016 0.966199 TMD 155000 Domain: 2 0.250016 0.603111 TMD 155000 Domain: 3 0.250016 1.17754 PRESSURE: 155000 0 0 0 0 0 0 0 0 0 GPRESSURE: 155000 0 0 0 0 0 0 0 0 0 PRESSAVG: 155000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155000 0 0 0 0 0 0 0 0 0 TIMING: 155000 CPU: 2029.55, 0.0130073/step Wall: 2043.35, 0.013091/step, 0.17091 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 1798.7033 4667.9488 3577.1265 2398.0561 -36.7135 -1067.5956 0.0000 25978.0611 4918.3300 42233.9168 300.4390 37315.5868 42270.6365 298.6674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 1790.6394 4795.5597 3584.4353 2372.4309 -38.5337 -1105.2416 0.0000 26001.7865 4830.4519 42231.5283 295.0709 37401.0765 42267.6991 298.9671 PRESSURE: 155200 0 0 0 0 0 0 0 0 0 GPRESSURE: 155200 0 0 0 0 0 0 0 0 0 PRESSAVG: 155200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155200 0 0 0 0 0 0 0 0 0 ENERGY: 155200 1800.1191 4741.3119 3569.8462 2356.7943 -38.7031 -1055.8540 0.0000 25968.6300 4910.3763 42252.5208 299.9531 37342.1445 42291.9428 297.0993 PRESSURE: 155300 0 0 0 0 0 0 0 0 0 GPRESSURE: 155300 0 0 0 0 0 0 0 0 0 PRESSAVG: 155300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155300 0 0 0 0 0 0 0 0 0 ENERGY: 155300 1769.9081 4696.8963 3594.9673 2429.7228 -38.4354 -1062.3425 0.0000 25969.6461 4902.3684 42262.7309 299.4639 37360.3625 42300.2743 298.3573 PRESSURE: 155400 0 0 0 0 0 0 0 0 0 GPRESSURE: 155400 0 0 0 0 0 0 0 0 0 PRESSAVG: 155400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155400 0 0 0 0 0 0 0 0 0 ENERGY: 155400 1745.3900 4669.7579 3588.5653 2449.4702 -37.6191 -1061.2015 0.0000 25978.0869 4893.7590 42226.2087 298.9380 37332.4497 42263.8537 298.4409 PRESSURE: 155500 0 0 0 0 0 0 0 0 0 GPRESSURE: 155500 0 0 0 0 0 0 0 0 0 PRESSAVG: 155500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155500 0 0 0 0 0 0 0 0 0 ENERGY: 155500 1816.2149 4768.8892 3611.2031 2362.0414 -38.1023 -1131.9120 0.0000 25999.7004 4912.9390 42300.9738 300.1097 37388.0348 42344.7348 299.3023 PRESSURE: 155600 0 0 0 0 0 0 0 0 0 GPRESSURE: 155600 0 0 0 0 0 0 0 0 0 PRESSAVG: 155600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155600 0 0 0 0 0 0 0 0 0 ENERGY: 155600 1734.5484 4734.9309 3587.8831 2378.2854 -38.7609 -1091.0825 0.0000 26009.2765 4949.5186 42264.5995 302.3441 37315.0809 42310.7690 299.0612 PRESSURE: 155700 0 0 0 0 0 0 0 0 0 GPRESSURE: 155700 0 0 0 0 0 0 0 0 0 PRESSAVG: 155700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155700 0 0 0 0 0 0 0 0 0 ENERGY: 155700 1778.9217 4776.7275 3573.4781 2340.4084 -39.6336 -1121.7480 0.0000 26011.2202 4891.8053 42211.1795 298.8187 37319.3742 42253.0296 296.6959 PRESSURE: 155800 0 0 0 0 0 0 0 0 0 GPRESSURE: 155800 0 0 0 0 0 0 0 0 0 PRESSAVG: 155800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155800 0 0 0 0 0 0 0 0 0 ENERGY: 155800 1791.3629 4753.4496 3621.2554 2384.8836 -39.9305 -1067.3043 0.0000 25991.2060 4868.9700 42303.8928 297.4238 37434.9228 42343.8001 300.1753 PRESSURE: 155900 0 0 0 0 0 0 0 0 0 GPRESSURE: 155900 0 0 0 0 0 0 0 0 0 PRESSAVG: 155900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155900 0 0 0 0 0 0 0 0 0 ENERGY: 155900 1798.6087 4757.5321 3566.5582 2387.7576 -39.6472 -1080.4224 0.0000 25993.1656 4883.4793 42267.0318 298.3101 37383.5525 42307.6251 299.4534 TMD 156000 Domain: 1 0.24446 0.904725 TMD 156000 Domain: 2 0.24446 0.577522 TMD 156000 Domain: 3 0.24446 1.18866 PRESSURE: 156000 0 0 0 0 0 0 0 0 0 GPRESSURE: 156000 0 0 0 0 0 0 0 0 0 PRESSAVG: 156000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156000 0 0 0 0 0 0 0 0 0 TIMING: 156000 CPU: 2042.57, 0.0130262/step Wall: 2056.46, 0.0131104/step, 0.167522 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 1846.6890 4720.2173 3579.7318 2400.7195 -39.5721 -1073.8164 0.0000 25991.0681 4776.9433 42201.9805 291.8023 37425.0372 42232.7210 296.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 1792.7335 4812.0071 3562.6032 2393.5955 -39.3783 -1129.6401 0.0000 26001.3910 4812.1849 42205.4968 293.9550 37393.3119 42248.8797 296.5809 PRESSURE: 156200 0 0 0 0 0 0 0 0 0 GPRESSURE: 156200 0 0 0 0 0 0 0 0 0 PRESSAVG: 156200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156200 0 0 0 0 0 0 0 0 0 ENERGY: 156200 1756.9553 4764.9655 3596.7040 2371.8466 -37.9403 -1110.6208 0.0000 26010.0935 4886.2818 42238.2855 298.4813 37352.0037 42281.8979 297.0041 LDB: ============= START OF LOAD BALANCING ============== 2060.47 LDB: ============== END OF LOAD BALANCING =============== 2060.47 LDB: =============== DONE WITH MIGRATION ================ 2060.47 PRESSURE: 156300 0 0 0 0 0 0 0 0 0 GPRESSURE: 156300 0 0 0 0 0 0 0 0 0 PRESSAVG: 156300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156300 0 0 0 0 0 0 0 0 0 ENERGY: 156300 1762.7951 4737.6961 3567.0873 2432.0848 -39.4642 -1091.3024 0.0000 25978.0846 4854.6298 42201.6111 296.5478 37346.9813 42243.8051 296.9220 LDB: ============= START OF LOAD BALANCING ============== 2061.8 LDB: ============== END OF LOAD BALANCING =============== 2061.8 LDB: =============== DONE WITH MIGRATION ================ 2061.8 PRESSURE: 156400 0 0 0 0 0 0 0 0 0 GPRESSURE: 156400 0 0 0 0 0 0 0 0 0 PRESSAVG: 156400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156400 0 0 0 0 0 0 0 0 0 ENERGY: 156400 1823.9483 4763.3309 3576.7601 2376.0594 -39.2789 -1071.0655 0.0000 25986.3380 4788.0247 42204.1170 292.4792 37416.0923 42247.9374 295.6057 PRESSURE: 156500 0 0 0 0 0 0 0 0 0 GPRESSURE: 156500 0 0 0 0 0 0 0 0 0 PRESSAVG: 156500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156500 0 0 0 0 0 0 0 0 0 ENERGY: 156500 1754.7619 4852.7581 3546.3615 2326.6373 -39.2588 -1068.9550 0.0000 25961.9692 4844.1323 42178.4064 295.9066 37334.2741 42224.3956 296.4428 PRESSURE: 156600 0 0 0 0 0 0 0 0 0 GPRESSURE: 156600 0 0 0 0 0 0 0 0 0 PRESSAVG: 156600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156600 0 0 0 0 0 0 0 0 0 ENERGY: 156600 1740.8574 4786.6070 3540.1689 2398.1616 -39.2050 -1055.4239 0.0000 25950.7906 4814.0016 42135.9581 294.0660 37321.9565 42178.3481 294.9656 PRESSURE: 156700 0 0 0 0 0 0 0 0 0 GPRESSURE: 156700 0 0 0 0 0 0 0 0 0 PRESSAVG: 156700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156700 0 0 0 0 0 0 0 0 0 ENERGY: 156700 1731.5375 4719.7662 3582.1720 2387.9005 -39.2273 -1138.0981 0.0000 25964.8778 4854.8500 42063.7786 296.5613 37208.9286 42102.3730 294.2687 PRESSURE: 156800 0 0 0 0 0 0 0 0 0 GPRESSURE: 156800 0 0 0 0 0 0 0 0 0 PRESSAVG: 156800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156800 0 0 0 0 0 0 0 0 0 ENERGY: 156800 1788.3401 4721.2486 3577.3406 2412.8436 -38.9353 -1130.9891 0.0000 25958.9781 4884.7858 42173.6123 298.3899 37288.8265 42216.7427 295.2789 PRESSURE: 156900 0 0 0 0 0 0 0 0 0 GPRESSURE: 156900 0 0 0 0 0 0 0 0 0 PRESSAVG: 156900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156900 0 0 0 0 0 0 0 0 0 ENERGY: 156900 1853.6913 4767.5573 3586.5007 2427.1361 -37.6884 -1106.7192 0.0000 25974.8555 4854.9712 42320.3045 296.5687 37465.3333 42356.7516 299.7750 TMD 157000 Domain: 1 0.238904 0.895912 TMD 157000 Domain: 2 0.238904 0.60176 TMD 157000 Domain: 3 0.238904 1.2036 PRESSURE: 157000 0 0 0 0 0 0 0 0 0 GPRESSURE: 157000 0 0 0 0 0 0 0 0 0 PRESSAVG: 157000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157000 0 0 0 0 0 0 0 0 0 TIMING: 157000 CPU: 2055.61, 0.0130407/step Wall: 2069.59, 0.0131245/step, 0.164056 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 1828.3940 4762.7600 3526.9021 2414.6338 -38.1164 -1059.0236 0.0000 25944.6626 4945.6581 42325.8705 302.1083 37380.2124 42364.7431 301.3628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 1871.6532 4717.6831 3545.4148 2355.4966 -38.8349 -975.5067 0.0000 25960.1773 4884.9963 42321.0796 298.4028 37436.0833 42359.6622 300.6936 PRESSURE: 157200 0 0 0 0 0 0 0 0 0 GPRESSURE: 157200 0 0 0 0 0 0 0 0 0 PRESSAVG: 157200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157200 0 0 0 0 0 0 0 0 0 ENERGY: 157200 1858.5104 4850.3650 3545.9859 2340.0639 -38.8421 -1094.1187 0.0000 26014.9071 4803.8386 42280.7102 293.4452 37476.8715 42312.4408 298.8625 PRESSURE: 157300 0 0 0 0 0 0 0 0 0 GPRESSURE: 157300 0 0 0 0 0 0 0 0 0 PRESSAVG: 157300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157300 0 0 0 0 0 0 0 0 0 ENERGY: 157300 1768.4322 4693.1234 3587.6387 2486.8865 -38.4644 -1092.1980 0.0000 26005.9289 4882.1650 42293.5123 298.2298 37411.3473 42331.2376 298.7802 PRESSURE: 157400 0 0 0 0 0 0 0 0 0 GPRESSURE: 157400 0 0 0 0 0 0 0 0 0 PRESSAVG: 157400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157400 0 0 0 0 0 0 0 0 0 ENERGY: 157400 1809.4567 4733.4073 3577.6217 2446.6226 -40.0857 -1088.1004 0.0000 26037.8287 4831.0436 42307.7945 295.1070 37476.7509 42343.4198 298.4911 PRESSURE: 157500 0 0 0 0 0 0 0 0 0 GPRESSURE: 157500 0 0 0 0 0 0 0 0 0 PRESSAVG: 157500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157500 0 0 0 0 0 0 0 0 0 ENERGY: 157500 1789.0412 4793.2629 3547.2122 2326.5607 -39.3724 -1034.7057 0.0000 26002.1026 4920.7618 42304.8632 300.5875 37384.1014 42342.7752 298.1934 PRESSURE: 157600 0 0 0 0 0 0 0 0 0 GPRESSURE: 157600 0 0 0 0 0 0 0 0 0 PRESSAVG: 157600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157600 0 0 0 0 0 0 0 0 0 ENERGY: 157600 1766.1921 4830.8223 3589.2974 2374.8664 -38.6308 -1094.2358 0.0000 26032.9923 4822.0178 42283.3218 294.5557 37461.3040 42318.3123 299.1719 PRESSURE: 157700 0 0 0 0 0 0 0 0 0 GPRESSURE: 157700 0 0 0 0 0 0 0 0 0 PRESSAVG: 157700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157700 0 0 0 0 0 0 0 0 0 ENERGY: 157700 1776.8065 4748.2199 3589.2615 2346.1093 -39.5794 -1043.8354 0.0000 26022.8613 4975.2381 42375.0819 303.9152 37399.8438 42414.0183 298.4658 PRESSURE: 157800 0 0 0 0 0 0 0 0 0 GPRESSURE: 157800 0 0 0 0 0 0 0 0 0 PRESSAVG: 157800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157800 0 0 0 0 0 0 0 0 0 ENERGY: 157800 1788.6217 4830.3420 3587.9801 2335.6856 -39.1255 -1048.2649 0.0000 25991.9964 4846.8748 42294.1103 296.0741 37447.2354 42331.7352 299.1561 PRESSURE: 157900 0 0 0 0 0 0 0 0 0 GPRESSURE: 157900 0 0 0 0 0 0 0 0 0 PRESSAVG: 157900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157900 0 0 0 0 0 0 0 0 0 ENERGY: 157900 1760.5032 4792.1837 3601.2190 2396.4402 -38.3077 -1113.3503 0.0000 25992.0178 4952.6562 42343.3621 302.5358 37390.7059 42383.6175 300.1062 TMD 158000 Domain: 1 0.233348 0.909768 TMD 158000 Domain: 2 0.233348 0.578226 TMD 158000 Domain: 3 0.233348 1.18856 PRESSURE: 158000 0 0 0 0 0 0 0 0 0 GPRESSURE: 158000 0 0 0 0 0 0 0 0 0 PRESSAVG: 158000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158000 0 0 0 0 0 0 0 0 0 TIMING: 158000 CPU: 2068.64, 0.0130248/step Wall: 2082.69, 0.0131065/step, 0.16019 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 1800.1916 4690.1142 3589.4443 2401.7059 -38.4345 -1061.2344 0.0000 25991.4748 4911.6771 42284.9389 300.0326 37373.2619 42324.8723 299.4136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 1801.5871 4675.7216 3536.7755 2440.8312 -38.3100 -1078.7149 0.0000 26003.0758 4892.6625 42233.6289 298.8711 37340.9664 42275.0354 297.5430 PRESSURE: 158200 0 0 0 0 0 0 0 0 0 GPRESSURE: 158200 0 0 0 0 0 0 0 0 0 PRESSAVG: 158200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158200 0 0 0 0 0 0 0 0 0 ENERGY: 158200 1788.9658 4783.0322 3518.2777 2383.3972 -37.8286 -1075.0456 0.0000 26014.2229 4852.5487 42227.5703 296.4207 37375.0216 42262.2855 298.0040 PRESSURE: 158300 0 0 0 0 0 0 0 0 0 GPRESSURE: 158300 0 0 0 0 0 0 0 0 0 PRESSAVG: 158300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158300 0 0 0 0 0 0 0 0 0 ENERGY: 158300 1779.8459 4724.1148 3577.1463 2418.8443 -38.7582 -1096.5270 0.0000 25994.2688 4958.0179 42316.9529 302.8633 37358.9350 42358.7949 299.6863 PRESSURE: 158400 0 0 0 0 0 0 0 0 0 GPRESSURE: 158400 0 0 0 0 0 0 0 0 0 PRESSAVG: 158400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158400 0 0 0 0 0 0 0 0 0 ENERGY: 158400 1758.0276 4744.1712 3559.0007 2427.1028 -38.6411 -1061.3664 0.0000 25972.2090 5045.9400 42406.4439 308.2341 37360.5038 42452.1158 302.3678 PRESSURE: 158500 0 0 0 0 0 0 0 0 0 GPRESSURE: 158500 0 0 0 0 0 0 0 0 0 PRESSAVG: 158500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158500 0 0 0 0 0 0 0 0 0 ENERGY: 158500 1842.5225 4771.6204 3572.2809 2440.0946 -38.9565 -1094.4798 0.0000 25988.7660 4911.4181 42393.2661 300.0168 37481.8480 42430.5883 304.0227 PRESSURE: 158600 0 0 0 0 0 0 0 0 0 GPRESSURE: 158600 0 0 0 0 0 0 0 0 0 PRESSAVG: 158600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158600 0 0 0 0 0 0 0 0 0 ENERGY: 158600 1800.0681 4817.7751 3574.1247 2364.3230 -38.0304 -1051.5496 0.0000 25963.9685 4940.8920 42371.5713 301.8172 37430.6793 42410.6899 302.1917 PRESSURE: 158700 0 0 0 0 0 0 0 0 0 GPRESSURE: 158700 0 0 0 0 0 0 0 0 0 PRESSAVG: 158700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158700 0 0 0 0 0 0 0 0 0 ENERGY: 158700 1773.5507 4793.4205 3539.3861 2417.8610 -37.2461 -1035.7508 0.0000 25929.9566 4904.6451 42285.8231 299.6030 37381.1780 42323.2639 302.4930 PRESSURE: 158800 0 0 0 0 0 0 0 0 0 GPRESSURE: 158800 0 0 0 0 0 0 0 0 0 PRESSAVG: 158800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158800 0 0 0 0 0 0 0 0 0 ENERGY: 158800 1836.0004 4749.4971 3574.5440 2360.2349 -38.6323 -1093.5900 0.0000 25955.4575 4894.1279 42237.6395 298.9606 37343.5116 42281.9034 298.0686 PRESSURE: 158900 0 0 0 0 0 0 0 0 0 GPRESSURE: 158900 0 0 0 0 0 0 0 0 0 PRESSAVG: 158900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158900 0 0 0 0 0 0 0 0 0 ENERGY: 158900 1769.8491 4777.5161 3592.2504 2439.9762 -38.0826 -1107.7613 0.0000 25965.6716 4913.4121 42312.8316 300.1386 37399.4195 42357.3717 298.7429 TMD 159000 Domain: 1 0.227792 0.884355 TMD 159000 Domain: 2 0.227792 0.597582 TMD 159000 Domain: 3 0.227792 1.18048 PRESSURE: 159000 0 0 0 0 0 0 0 0 0 GPRESSURE: 159000 0 0 0 0 0 0 0 0 0 PRESSAVG: 159000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159000 0 0 0 0 0 0 0 0 0 TIMING: 159000 CPU: 2081.68, 0.0130408/step Wall: 2095.82, 0.0131241/step, 0.15676 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 1831.4748 4734.0079 3595.6655 2405.3528 -37.2197 -1095.7152 0.0000 25988.5220 4946.4088 42368.4969 302.1542 37422.0881 42405.4447 301.7236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 1780.7988 4789.4385 3598.3834 2489.5700 -37.3635 -1107.9828 0.0000 25988.0884 4842.8761 42343.8089 295.8298 37500.9328 42382.5322 299.8354 PRESSURE: 159200 0 0 0 0 0 0 0 0 0 GPRESSURE: 159200 0 0 0 0 0 0 0 0 0 PRESSAVG: 159200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159200 0 0 0 0 0 0 0 0 0 ENERGY: 159200 1836.0998 4696.4656 3567.0223 2382.6010 -37.0783 -1072.5865 0.0000 25983.3929 4904.6251 42260.5418 299.6018 37355.9168 42304.3800 300.3231 PRESSURE: 159300 0 0 0 0 0 0 0 0 0 GPRESSURE: 159300 0 0 0 0 0 0 0 0 0 PRESSAVG: 159300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159300 0 0 0 0 0 0 0 0 0 ENERGY: 159300 1819.6428 4690.0569 3607.9117 2422.7313 -36.2364 -1069.6197 0.0000 25976.8620 4752.5077 42163.8563 290.3096 37411.3486 42203.7245 296.6225 PRESSURE: 159400 0 0 0 0 0 0 0 0 0 GPRESSURE: 159400 0 0 0 0 0 0 0 0 0 PRESSAVG: 159400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159400 0 0 0 0 0 0 0 0 0 ENERGY: 159400 1759.9695 4714.1253 3620.0379 2392.0037 -36.8979 -1086.4581 0.0000 25984.3586 4906.4985 42253.6374 299.7162 37347.1390 42292.7606 295.4639 PRESSURE: 159500 0 0 0 0 0 0 0 0 0 GPRESSURE: 159500 0 0 0 0 0 0 0 0 0 PRESSAVG: 159500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159500 0 0 0 0 0 0 0 0 0 ENERGY: 159500 1762.2171 4682.1519 3591.5382 2491.7460 -37.7258 -1046.6058 0.0000 25984.3194 4820.1525 42247.7934 294.4417 37427.6410 42285.4111 298.6301 PRESSURE: 159600 0 0 0 0 0 0 0 0 0 GPRESSURE: 159600 0 0 0 0 0 0 0 0 0 PRESSAVG: 159600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159600 0 0 0 0 0 0 0 0 0 ENERGY: 159600 1796.3414 4677.6064 3588.2948 2396.7388 -36.6952 -1083.2084 0.0000 25976.5872 4934.4069 42250.0720 301.4210 37315.6650 42292.6770 298.7627 PRESSURE: 159700 0 0 0 0 0 0 0 0 0 GPRESSURE: 159700 0 0 0 0 0 0 0 0 0 PRESSAVG: 159700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159700 0 0 0 0 0 0 0 0 0 ENERGY: 159700 1812.8485 4769.2942 3571.9673 2370.5192 -37.5047 -1102.4757 0.0000 25978.5882 4937.0778 42300.3148 301.5842 37363.2370 42346.7317 299.9135 PRESSURE: 159800 0 0 0 0 0 0 0 0 0 GPRESSURE: 159800 0 0 0 0 0 0 0 0 0 PRESSAVG: 159800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159800 0 0 0 0 0 0 0 0 0 ENERGY: 159800 1782.2429 4737.9533 3583.4610 2362.1393 -38.5360 -1116.6883 0.0000 26014.8134 4811.7468 42137.1326 293.9283 37325.3858 42179.2641 297.0027 PRESSURE: 159900 0 0 0 0 0 0 0 0 0 GPRESSURE: 159900 0 0 0 0 0 0 0 0 0 PRESSAVG: 159900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159900 0 0 0 0 0 0 0 0 0 ENERGY: 159900 1764.1693 4668.0866 3572.2057 2467.5648 -39.2277 -1081.9740 0.0000 26002.5718 4793.0443 42146.4408 292.7858 37353.3964 42184.3123 293.2080 TMD 160000 Domain: 1 0.222236 0.880567 TMD 160000 Domain: 2 0.222236 0.599497 TMD 160000 Domain: 3 0.222236 1.18642 PRESSURE: 160000 0 0 0 0 0 0 0 0 0 GPRESSURE: 160000 0 0 0 0 0 0 0 0 0 PRESSAVG: 160000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160000 0 0 0 0 0 0 0 0 0 TIMING: 160000 CPU: 2094.7, 0.0130248/step Wall: 2108.93, 0.013108/step, 0.152926 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 1821.3173 4775.5417 3607.6385 2376.7794 -37.8102 -1143.4440 0.0000 26013.7405 4827.9848 42241.7480 294.9202 37413.7632 42279.3864 296.5046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 1800.8737 4719.1054 3567.9992 2417.2021 -37.6033 -1068.0325 0.0000 25999.9645 4838.4785 42237.9876 295.5612 37399.5091 42279.4671 298.0454 PRESSURE: 160200 0 0 0 0 0 0 0 0 0 GPRESSURE: 160200 0 0 0 0 0 0 0 0 0 PRESSAVG: 160200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160200 0 0 0 0 0 0 0 0 0 ENERGY: 160200 1825.4058 4773.1341 3550.9406 2356.8946 -37.8276 -1040.9634 0.0000 25986.4083 4834.1565 42248.1489 295.2972 37413.9924 42289.5116 297.7249 LDB: ============= START OF LOAD BALANCING ============== 2112.94 LDB: ============== END OF LOAD BALANCING =============== 2112.94 LDB: =============== DONE WITH MIGRATION ================ 2112.94 PRESSURE: 160300 0 0 0 0 0 0 0 0 0 GPRESSURE: 160300 0 0 0 0 0 0 0 0 0 PRESSAVG: 160300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160300 0 0 0 0 0 0 0 0 0 ENERGY: 160300 1785.8609 4775.9428 3586.5555 2342.4895 -37.7196 -1099.6790 0.0000 26013.4590 4892.2309 42259.1401 298.8447 37366.9092 42298.5206 298.8620 LDB: ============= START OF LOAD BALANCING ============== 2114.27 LDB: ============== END OF LOAD BALANCING =============== 2114.27 LDB: =============== DONE WITH MIGRATION ================ 2114.27 PRESSURE: 160400 0 0 0 0 0 0 0 0 0 GPRESSURE: 160400 0 0 0 0 0 0 0 0 0 PRESSAVG: 160400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160400 0 0 0 0 0 0 0 0 0 ENERGY: 160400 1821.4174 4756.1149 3593.3933 2407.3594 -37.4559 -1094.9260 0.0000 26002.2695 4802.4523 42250.6250 293.3605 37448.1727 42294.6306 297.0089 PRESSURE: 160500 0 0 0 0 0 0 0 0 0 GPRESSURE: 160500 0 0 0 0 0 0 0 0 0 PRESSAVG: 160500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160500 0 0 0 0 0 0 0 0 0 ENERGY: 160500 1781.5711 4754.5001 3570.4324 2437.3701 -37.7645 -1134.1440 0.0000 26027.6914 4854.2167 42253.8733 296.5226 37399.6566 42293.5221 297.8124 PRESSURE: 160600 0 0 0 0 0 0 0 0 0 GPRESSURE: 160600 0 0 0 0 0 0 0 0 0 PRESSAVG: 160600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160600 0 0 0 0 0 0 0 0 0 ENERGY: 160600 1855.2069 4756.2243 3577.0910 2352.0943 -36.1255 -1085.8635 0.0000 25994.0289 4868.6303 42281.2865 297.4030 37412.6563 42324.1831 297.6653 PRESSURE: 160700 0 0 0 0 0 0 0 0 0 GPRESSURE: 160700 0 0 0 0 0 0 0 0 0 PRESSAVG: 160700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160700 0 0 0 0 0 0 0 0 0 ENERGY: 160700 1781.9696 4837.9355 3558.3717 2396.8795 -37.9672 -1084.7188 0.0000 25991.2198 4878.8404 42322.5305 298.0267 37443.6901 42366.0050 298.8500 PRESSURE: 160800 0 0 0 0 0 0 0 0 0 GPRESSURE: 160800 0 0 0 0 0 0 0 0 0 PRESSAVG: 160800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160800 0 0 0 0 0 0 0 0 0 ENERGY: 160800 1789.2216 4770.6209 3569.5362 2415.1748 -37.8103 -1097.1515 0.0000 25991.1237 4910.3358 42311.0513 299.9506 37400.7154 42356.5628 298.8746 PRESSURE: 160900 0 0 0 0 0 0 0 0 0 GPRESSURE: 160900 0 0 0 0 0 0 0 0 0 PRESSAVG: 160900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160900 0 0 0 0 0 0 0 0 0 ENERGY: 160900 1824.1880 4793.8202 3587.7405 2374.0508 -37.7592 -1101.1590 0.0000 26006.7504 4906.6323 42354.2640 299.7244 37447.6317 42397.2289 298.9888 TMD 161000 Domain: 1 0.21668 0.867933 TMD 161000 Domain: 2 0.21668 0.614843 TMD 161000 Domain: 3 0.21668 1.19259 PRESSURE: 161000 0 0 0 0 0 0 0 0 0 GPRESSURE: 161000 0 0 0 0 0 0 0 0 0 PRESSAVG: 161000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161000 0 0 0 0 0 0 0 0 0 TIMING: 161000 CPU: 2107.75, 0.0130439/step Wall: 2122.05, 0.0131261/step, 0.149492 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 1806.9802 4742.7904 3547.5271 2443.0585 -36.6314 -1055.6867 0.0000 25996.4044 4894.7911 42339.2336 299.0011 37444.4425 42375.2372 301.1940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 1826.2809 4699.8181 3505.6409 2406.8369 -36.5039 -1067.9947 0.0000 25988.9967 4885.4889 42208.5638 298.4329 37323.0749 42251.1614 299.1362 PRESSURE: 161200 0 0 0 0 0 0 0 0 0 GPRESSURE: 161200 0 0 0 0 0 0 0 0 0 PRESSAVG: 161200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161200 0 0 0 0 0 0 0 0 0 ENERGY: 161200 1791.0555 4754.8445 3554.2334 2349.0640 -36.0728 -1109.3074 0.0000 26007.9060 4809.3243 42121.0473 293.7803 37311.7231 42161.9124 296.1848 PRESSURE: 161300 0 0 0 0 0 0 0 0 0 GPRESSURE: 161300 0 0 0 0 0 0 0 0 0 PRESSAVG: 161300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161300 0 0 0 0 0 0 0 0 0 ENERGY: 161300 1742.6006 4714.1357 3578.4612 2424.5353 -35.7849 -1135.7489 0.0000 25992.5376 4805.8073 42086.5439 293.5655 37280.7366 42129.2486 294.9255 PRESSURE: 161400 0 0 0 0 0 0 0 0 0 GPRESSURE: 161400 0 0 0 0 0 0 0 0 0 PRESSAVG: 161400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161400 0 0 0 0 0 0 0 0 0 ENERGY: 161400 1802.1361 4670.2612 3590.2642 2416.7070 -37.6401 -1057.8688 0.0000 25978.0387 4800.7769 42162.6751 293.2582 37361.8982 42205.6860 295.5688 PRESSURE: 161500 0 0 0 0 0 0 0 0 0 GPRESSURE: 161500 0 0 0 0 0 0 0 0 0 PRESSAVG: 161500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161500 0 0 0 0 0 0 0 0 0 ENERGY: 161500 1824.5909 4731.4836 3561.5381 2353.2205 -37.3113 -1105.8881 0.0000 25966.9748 4848.1670 42142.7755 296.1530 37294.6084 42182.6127 297.2595 PRESSURE: 161600 0 0 0 0 0 0 0 0 0 GPRESSURE: 161600 0 0 0 0 0 0 0 0 0 PRESSAVG: 161600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161600 0 0 0 0 0 0 0 0 0 ENERGY: 161600 1854.6522 4717.4613 3577.3570 2380.7894 -37.8669 -1118.6351 0.0000 25994.8517 4868.5504 42237.1599 297.3982 37368.6095 42278.4023 297.2917 PRESSURE: 161700 0 0 0 0 0 0 0 0 0 GPRESSURE: 161700 0 0 0 0 0 0 0 0 0 PRESSAVG: 161700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161700 0 0 0 0 0 0 0 0 0 ENERGY: 161700 1755.4609 4713.2913 3584.9281 2388.9383 -37.4846 -1058.5558 0.0000 25978.2314 4943.3782 42268.1878 301.9691 37324.8097 42307.7655 298.7821 PRESSURE: 161800 0 0 0 0 0 0 0 0 0 GPRESSURE: 161800 0 0 0 0 0 0 0 0 0 PRESSAVG: 161800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161800 0 0 0 0 0 0 0 0 0 ENERGY: 161800 1811.3931 4724.6773 3551.6355 2424.4053 -37.7649 -1058.1786 0.0000 25972.6156 4903.1392 42291.9225 299.5110 37388.7833 42328.7149 299.7219 PRESSURE: 161900 0 0 0 0 0 0 0 0 0 GPRESSURE: 161900 0 0 0 0 0 0 0 0 0 PRESSAVG: 161900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161900 0 0 0 0 0 0 0 0 0 ENERGY: 161900 1817.9488 4792.8067 3590.2370 2357.4385 -38.3327 -1071.2436 0.0000 26005.8534 4851.3992 42306.1073 296.3505 37454.7081 42341.1418 297.9695 TMD 162000 Domain: 1 0.211124 0.867402 TMD 162000 Domain: 2 0.211124 0.553195 TMD 162000 Domain: 3 0.211124 1.18118 PRESSURE: 162000 0 0 0 0 0 0 0 0 0 GPRESSURE: 162000 0 0 0 0 0 0 0 0 0 PRESSAVG: 162000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162000 0 0 0 0 0 0 0 0 0 TIMING: 162000 CPU: 2120.79, 0.0130417/step Wall: 2135.17, 0.0131217/step, 0.145797 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 1767.1848 4785.0503 3547.4963 2383.8241 -38.9887 -1066.8391 0.0000 26008.9137 4970.4903 42357.1318 303.6252 37386.6415 42396.7354 301.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 1811.2844 4813.5387 3578.6778 2401.9670 -38.2029 -1097.4014 0.0000 26009.9498 4831.0696 42310.8829 295.1086 37479.8133 42353.9572 300.8260 PRESSURE: 162200 0 0 0 0 0 0 0 0 0 GPRESSURE: 162200 0 0 0 0 0 0 0 0 0 PRESSAVG: 162200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162200 0 0 0 0 0 0 0 0 0 ENERGY: 162200 1760.0463 4751.6939 3610.6397 2451.3623 -38.1545 -1045.3776 0.0000 25997.4469 4872.0030 42359.6600 297.6091 37487.6570 42407.0222 297.8759 PRESSURE: 162300 0 0 0 0 0 0 0 0 0 GPRESSURE: 162300 0 0 0 0 0 0 0 0 0 PRESSAVG: 162300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162300 0 0 0 0 0 0 0 0 0 ENERGY: 162300 1806.5116 4721.3168 3544.2213 2410.4266 -37.9329 -1075.2072 0.0000 26004.1529 4934.3870 42307.8762 301.4198 37373.4892 42351.5782 298.1569 PRESSURE: 162400 0 0 0 0 0 0 0 0 0 GPRESSURE: 162400 0 0 0 0 0 0 0 0 0 PRESSAVG: 162400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162400 0 0 0 0 0 0 0 0 0 ENERGY: 162400 1769.8947 4715.0815 3611.8961 2457.1221 -37.0748 -1101.0039 0.0000 26037.7818 4934.8940 42388.5914 301.4508 37453.6974 42431.9983 300.6458 PRESSURE: 162500 0 0 0 0 0 0 0 0 0 GPRESSURE: 162500 0 0 0 0 0 0 0 0 0 PRESSAVG: 162500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162500 0 0 0 0 0 0 0 0 0 ENERGY: 162500 1809.2990 4695.2514 3587.5643 2426.9743 -37.9327 -1037.4464 0.0000 26028.9911 4918.5417 42391.2427 300.4519 37472.7010 42430.3172 300.6530 PRESSURE: 162600 0 0 0 0 0 0 0 0 0 GPRESSURE: 162600 0 0 0 0 0 0 0 0 0 PRESSAVG: 162600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162600 0 0 0 0 0 0 0 0 0 ENERGY: 162600 1766.0053 4762.5623 3584.1635 2408.4931 -37.3518 -1105.0275 0.0000 26012.3987 4972.8157 42364.0592 303.7673 37391.2436 42400.4610 300.8266 PRESSURE: 162700 0 0 0 0 0 0 0 0 0 GPRESSURE: 162700 0 0 0 0 0 0 0 0 0 PRESSAVG: 162700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162700 0 0 0 0 0 0 0 0 0 ENERGY: 162700 1766.8762 4669.9902 3633.7719 2475.8252 -38.2455 -1089.1251 0.0000 26012.5514 4964.3544 42395.9986 303.2504 37431.6442 42440.6990 300.6127 PRESSURE: 162800 0 0 0 0 0 0 0 0 0 GPRESSURE: 162800 0 0 0 0 0 0 0 0 0 PRESSAVG: 162800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162800 0 0 0 0 0 0 0 0 0 ENERGY: 162800 1802.0397 4723.1787 3603.4658 2379.7269 -39.2651 -1079.2211 0.0000 26014.1470 4971.1652 42375.2372 303.6664 37404.0720 42416.5949 301.2165 PRESSURE: 162900 0 0 0 0 0 0 0 0 0 GPRESSURE: 162900 0 0 0 0 0 0 0 0 0 PRESSAVG: 162900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162900 0 0 0 0 0 0 0 0 0 ENERGY: 162900 1836.2348 4797.4696 3577.2154 2401.3970 -38.9019 -1082.1583 0.0000 26000.4043 4827.0750 42318.7359 294.8646 37491.6610 42359.3194 300.1453 TMD 163000 Domain: 1 0.205569 0.880519 TMD 163000 Domain: 2 0.205569 0.608678 TMD 163000 Domain: 3 0.205569 1.14091 PRESSURE: 163000 0 0 0 0 0 0 0 0 0 GPRESSURE: 163000 0 0 0 0 0 0 0 0 0 PRESSAVG: 163000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163000 0 0 0 0 0 0 0 0 0 TIMING: 163000 CPU: 2133.81, 0.0130226/step Wall: 2148.29, 0.0131196/step, 0.142129 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 1794.9692 4729.6927 3594.1001 2394.3207 -38.6993 -1073.6687 0.0000 26001.0546 4983.2970 42385.0663 304.4075 37401.7692 42423.8066 300.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 1831.5788 4678.4625 3549.4514 2481.7635 -38.4764 -1090.8283 0.0000 26027.0348 4899.7584 42338.7448 299.3045 37438.9864 42380.6030 300.7305 PRESSURE: 163200 0 0 0 0 0 0 0 0 0 GPRESSURE: 163200 0 0 0 0 0 0 0 0 0 PRESSAVG: 163200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163200 0 0 0 0 0 0 0 0 0 ENERGY: 163200 1754.0809 4749.8842 3583.3894 2377.8769 -38.2397 -1086.0021 0.0000 26035.6686 4885.4325 42262.0908 298.4294 37376.6583 42302.4169 298.9895 PRESSURE: 163300 0 0 0 0 0 0 0 0 0 GPRESSURE: 163300 0 0 0 0 0 0 0 0 0 PRESSAVG: 163300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163300 0 0 0 0 0 0 0 0 0 ENERGY: 163300 1799.8418 4752.4225 3587.6709 2393.2604 -39.2925 -1057.8793 0.0000 26025.8016 4812.8785 42274.7038 293.9974 37461.8254 42312.0296 297.4369 PRESSURE: 163400 0 0 0 0 0 0 0 0 0 GPRESSURE: 163400 0 0 0 0 0 0 0 0 0 PRESSAVG: 163400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163400 0 0 0 0 0 0 0 0 0 ENERGY: 163400 1772.5088 4645.4923 3514.9731 2421.1784 -39.5582 -1097.0379 0.0000 26029.1759 4937.1764 42183.9088 301.5902 37246.7324 42229.0453 295.8174 PRESSURE: 163500 0 0 0 0 0 0 0 0 0 GPRESSURE: 163500 0 0 0 0 0 0 0 0 0 PRESSAVG: 163500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163500 0 0 0 0 0 0 0 0 0 ENERGY: 163500 1761.4386 4721.5823 3587.9551 2448.5123 -39.7004 -1120.2399 0.0000 26031.0387 4850.5161 42241.1027 296.2965 37390.5866 42277.2959 296.6925 PRESSURE: 163600 0 0 0 0 0 0 0 0 0 GPRESSURE: 163600 0 0 0 0 0 0 0 0 0 PRESSAVG: 163600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163600 0 0 0 0 0 0 0 0 0 ENERGY: 163600 1797.1370 4772.2914 3564.6865 2390.6589 -39.0068 -1068.5604 0.0000 26012.0378 4850.6773 42279.9216 296.3064 37429.2443 42322.5612 297.3228 PRESSURE: 163700 0 0 0 0 0 0 0 0 0 GPRESSURE: 163700 0 0 0 0 0 0 0 0 0 PRESSAVG: 163700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163700 0 0 0 0 0 0 0 0 0 ENERGY: 163700 1763.7916 4805.7568 3541.3889 2362.1165 -39.1404 -1103.4480 0.0000 26027.4968 4896.6992 42254.6614 299.1176 37357.9622 42295.1359 298.4606 PRESSURE: 163800 0 0 0 0 0 0 0 0 0 GPRESSURE: 163800 0 0 0 0 0 0 0 0 0 PRESSAVG: 163800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163800 0 0 0 0 0 0 0 0 0 ENERGY: 163800 1746.1667 4796.0420 3544.0148 2367.6599 -38.0792 -1081.4384 0.0000 26011.6392 4895.6647 42241.6697 299.0544 37346.0051 42289.1139 298.9896 PRESSURE: 163900 0 0 0 0 0 0 0 0 0 GPRESSURE: 163900 0 0 0 0 0 0 0 0 0 PRESSAVG: 163900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163900 0 0 0 0 0 0 0 0 0 ENERGY: 163900 1877.8202 4691.5889 3555.4714 2427.0317 -38.0581 -1115.7707 0.0000 26016.6756 4887.2297 42301.9888 298.5392 37414.7591 42340.7122 298.0839 TMD 164000 Domain: 1 0.200013 0.843516 TMD 164000 Domain: 2 0.200013 0.625347 TMD 164000 Domain: 3 0.200013 1.17551 PRESSURE: 164000 0 0 0 0 0 0 0 0 0 GPRESSURE: 164000 0 0 0 0 0 0 0 0 0 PRESSAVG: 164000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164000 0 0 0 0 0 0 0 0 0 TIMING: 164000 CPU: 2146.87, 0.0130606/step Wall: 2161.45, 0.0131534/step, 0.138842 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 1782.8041 4781.3760 3568.1007 2431.3905 -37.4397 -1121.7359 0.0000 26016.9180 4905.9677 42327.3814 299.6838 37421.4137 42371.1882 299.3467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 1760.8020 4779.6347 3598.8550 2428.1240 -38.7396 -1051.0004 0.0000 25986.9870 4886.8940 42351.5566 298.5187 37464.6626 42388.4667 300.1788 PRESSURE: 164200 0 0 0 0 0 0 0 0 0 GPRESSURE: 164200 0 0 0 0 0 0 0 0 0 PRESSAVG: 164200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164200 0 0 0 0 0 0 0 0 0 ENERGY: 164200 1792.8152 4720.0976 3561.5577 2437.0360 -38.7055 -1055.3967 0.0000 25995.1895 4964.2063 42376.8002 303.2413 37412.5939 42416.9983 300.9908 LDB: ============= START OF LOAD BALANCING ============== 2165.47 LDB: ============== END OF LOAD BALANCING =============== 2165.47 LDB: =============== DONE WITH MIGRATION ================ 2165.47 PRESSURE: 164300 0 0 0 0 0 0 0 0 0 GPRESSURE: 164300 0 0 0 0 0 0 0 0 0 PRESSAVG: 164300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164300 0 0 0 0 0 0 0 0 0 ENERGY: 164300 1769.3925 4744.5726 3570.2227 2442.3794 -37.1940 -1094.0671 0.0000 25983.0724 4888.4466 42266.8252 298.6135 37378.3786 42308.1364 299.6684 LDB: ============= START OF LOAD BALANCING ============== 2166.8 LDB: ============== END OF LOAD BALANCING =============== 2166.8 LDB: =============== DONE WITH MIGRATION ================ 2166.8 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 1811.0765 4762.1752 3534.0336 2412.8294 -37.9123 -1093.6604 0.0000 25974.8423 4825.7321 42189.1163 294.7826 37363.3842 42230.8947 298.2162 PRESSURE: 164500 0 0 0 0 0 0 0 0 0 GPRESSURE: 164500 0 0 0 0 0 0 0 0 0 PRESSAVG: 164500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164500 0 0 0 0 0 0 0 0 0 ENERGY: 164500 1754.8767 4848.1401 3526.7184 2341.5066 -37.9667 -1107.2906 0.0000 25984.3104 4890.1232 42200.4180 298.7159 37310.2949 42240.8986 296.2634 PRESSURE: 164600 0 0 0 0 0 0 0 0 0 GPRESSURE: 164600 0 0 0 0 0 0 0 0 0 PRESSAVG: 164600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164600 0 0 0 0 0 0 0 0 0 ENERGY: 164600 1742.1355 4724.6275 3591.2565 2398.5138 -37.2706 -1090.9014 0.0000 25989.5756 4908.2943 42226.2312 299.8259 37317.9369 42268.6473 297.7102 PRESSURE: 164700 0 0 0 0 0 0 0 0 0 GPRESSURE: 164700 0 0 0 0 0 0 0 0 0 PRESSAVG: 164700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164700 0 0 0 0 0 0 0 0 0 ENERGY: 164700 1780.6922 4688.3896 3572.3141 2444.4195 -37.9074 -1114.8513 0.0000 25998.5900 4888.0499 42219.6966 298.5893 37331.6467 42258.4462 297.9483 PRESSURE: 164800 0 0 0 0 0 0 0 0 0 GPRESSURE: 164800 0 0 0 0 0 0 0 0 0 PRESSAVG: 164800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164800 0 0 0 0 0 0 0 0 0 ENERGY: 164800 1790.4574 4774.5409 3580.5391 2394.7413 -37.4629 -1124.8430 0.0000 25995.4030 4845.8956 42219.2714 296.0143 37373.3758 42257.0502 296.7519 PRESSURE: 164900 0 0 0 0 0 0 0 0 0 GPRESSURE: 164900 0 0 0 0 0 0 0 0 0 PRESSAVG: 164900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164900 0 0 0 0 0 0 0 0 0 ENERGY: 164900 1771.0772 4785.0138 3600.8462 2374.0418 -37.0071 -1084.7098 0.0000 25975.3387 4830.3850 42214.9858 295.0668 37384.6007 42254.1537 295.3601 TMD 165000 Domain: 1 0.194457 0.866059 TMD 165000 Domain: 2 0.194457 0.591413 TMD 165000 Domain: 3 0.194457 1.21614 PRESSURE: 165000 0 0 0 0 0 0 0 0 0 GPRESSURE: 165000 0 0 0 0 0 0 0 0 0 PRESSAVG: 165000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165000 0 0 0 0 0 0 0 0 0 TIMING: 165000 CPU: 2159.94, 0.0130701/step Wall: 2174.61, 0.013164/step, 0.135296 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 1798.2216 4768.8306 3609.6228 2374.1950 -37.9888 -1095.9117 0.0000 25972.6520 4770.3172 42159.9386 291.3975 37389.6214 42200.9355 295.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 1798.6438 4648.7923 3555.7093 2479.4894 -38.8738 -1117.4677 0.0000 26000.3846 4941.3931 42268.0710 301.8478 37326.6780 42306.0842 297.3126 PRESSURE: 165200 0 0 0 0 0 0 0 0 0 GPRESSURE: 165200 0 0 0 0 0 0 0 0 0 PRESSAVG: 165200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165200 0 0 0 0 0 0 0 0 0 ENERGY: 165200 1769.1543 4705.7667 3555.1166 2412.2552 -38.1905 -1102.8705 0.0000 26006.4786 4932.6574 42240.3678 301.3142 37307.7105 42288.2272 298.2569 PRESSURE: 165300 0 0 0 0 0 0 0 0 0 GPRESSURE: 165300 0 0 0 0 0 0 0 0 0 PRESSAVG: 165300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165300 0 0 0 0 0 0 0 0 0 ENERGY: 165300 1829.8458 4750.7242 3540.1278 2393.7991 -38.1173 -1053.0705 0.0000 26000.9115 4877.9074 42302.1279 297.9697 37424.2205 42343.2885 299.5504 PRESSURE: 165400 0 0 0 0 0 0 0 0 0 GPRESSURE: 165400 0 0 0 0 0 0 0 0 0 PRESSAVG: 165400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165400 0 0 0 0 0 0 0 0 0 ENERGY: 165400 1793.2784 4727.5609 3533.0992 2378.4642 -38.0572 -1079.8447 0.0000 25997.6061 4916.8353 42228.9422 300.3477 37312.1069 42274.2364 298.1086 PRESSURE: 165500 0 0 0 0 0 0 0 0 0 GPRESSURE: 165500 0 0 0 0 0 0 0 0 0 PRESSAVG: 165500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165500 0 0 0 0 0 0 0 0 0 ENERGY: 165500 1805.4436 4724.0039 3565.3055 2462.8658 -37.1775 -1074.1360 0.0000 25980.6051 4822.4831 42249.3934 294.5841 37426.9103 42285.3146 298.4704 PRESSURE: 165600 0 0 0 0 0 0 0 0 0 GPRESSURE: 165600 0 0 0 0 0 0 0 0 0 PRESSAVG: 165600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165600 0 0 0 0 0 0 0 0 0 ENERGY: 165600 1822.8637 4719.2813 3555.5150 2435.3283 -37.2726 -1104.3579 0.0000 25994.0586 4976.2568 42361.6733 303.9775 37385.4164 42400.3472 300.2463 PRESSURE: 165700 0 0 0 0 0 0 0 0 0 GPRESSURE: 165700 0 0 0 0 0 0 0 0 0 PRESSAVG: 165700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165700 0 0 0 0 0 0 0 0 0 ENERGY: 165700 1827.3912 4828.6058 3568.7809 2369.3596 -37.5398 -1035.3943 0.0000 25980.4126 4807.8877 42309.5036 293.6925 37501.6159 42348.0155 300.9274 PRESSURE: 165800 0 0 0 0 0 0 0 0 0 GPRESSURE: 165800 0 0 0 0 0 0 0 0 0 PRESSAVG: 165800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165800 0 0 0 0 0 0 0 0 0 ENERGY: 165800 1806.9092 4752.6180 3601.6328 2412.3768 -38.3214 -1130.8895 0.0000 26000.7085 4841.0898 42246.1241 295.7207 37405.0344 42288.9995 299.3801 PRESSURE: 165900 0 0 0 0 0 0 0 0 0 GPRESSURE: 165900 0 0 0 0 0 0 0 0 0 PRESSAVG: 165900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165900 0 0 0 0 0 0 0 0 0 ENERGY: 165900 1830.9511 4708.6313 3546.8568 2422.2928 -38.6170 -1065.2557 0.0000 25970.6545 4847.0177 42222.5314 296.0828 37375.5137 42265.3000 296.9029 TMD 166000 Domain: 1 0.188901 0.872196 TMD 166000 Domain: 2 0.188901 0.61709 TMD 166000 Domain: 3 0.188901 1.20742 PRESSURE: 166000 0 0 0 0 0 0 0 0 0 GPRESSURE: 166000 0 0 0 0 0 0 0 0 0 PRESSAVG: 166000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166000 0 0 0 0 0 0 0 0 0 TIMING: 166000 CPU: 2173, 0.0130591/step Wall: 2187.76, 0.0131531/step, 0.131531 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 1777.8064 4738.2172 3573.5856 2400.8068 -37.7383 -1074.9421 0.0000 25969.1093 4816.6815 42163.5265 294.2297 37346.8451 42201.7022 296.2651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 1821.4704 4730.9126 3556.0699 2362.2038 -38.1157 -1079.2685 0.0000 25987.3074 4835.4860 42176.0658 295.3784 37340.5798 42214.6736 294.6767 PRESSURE: 166200 0 0 0 0 0 0 0 0 0 GPRESSURE: 166200 0 0 0 0 0 0 0 0 0 PRESSAVG: 166200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166200 0 0 0 0 0 0 0 0 0 ENERGY: 166200 1759.1374 4802.0248 3565.7264 2360.7739 -38.3104 -1097.6167 0.0000 25984.3362 4913.4254 42249.4970 300.1394 37336.0715 42291.9686 296.7562 PRESSURE: 166300 0 0 0 0 0 0 0 0 0 GPRESSURE: 166300 0 0 0 0 0 0 0 0 0 PRESSAVG: 166300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166300 0 0 0 0 0 0 0 0 0 ENERGY: 166300 1768.6721 4785.5428 3598.5500 2314.2280 -38.8951 -1075.3450 0.0000 25978.3445 4843.1141 42174.2113 295.8444 37331.0972 42215.6979 297.4867 PRESSURE: 166400 0 0 0 0 0 0 0 0 0 GPRESSURE: 166400 0 0 0 0 0 0 0 0 0 PRESSAVG: 166400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166400 0 0 0 0 0 0 0 0 0 ENERGY: 166400 1793.3949 4763.4416 3595.1313 2412.2200 -36.6017 -1078.1104 0.0000 25989.3480 4782.2243 42221.0481 292.1249 37438.8238 42260.4605 296.3874 PRESSURE: 166500 0 0 0 0 0 0 0 0 0 GPRESSURE: 166500 0 0 0 0 0 0 0 0 0 PRESSAVG: 166500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166500 0 0 0 0 0 0 0 0 0 ENERGY: 166500 1793.8336 4691.3034 3567.4210 2422.7338 -37.4319 -1055.1005 0.0000 25985.0569 4954.7226 42322.5390 302.6620 37367.8163 42363.2195 298.0486 PRESSURE: 166600 0 0 0 0 0 0 0 0 0 GPRESSURE: 166600 0 0 0 0 0 0 0 0 0 PRESSAVG: 166600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166600 0 0 0 0 0 0 0 0 0 ENERGY: 166600 1784.5795 4815.6198 3572.6282 2343.3985 -37.4265 -1059.2014 0.0000 26000.2860 4879.0351 42298.9193 298.0386 37419.8842 42341.5006 300.0765 PRESSURE: 166700 0 0 0 0 0 0 0 0 0 GPRESSURE: 166700 0 0 0 0 0 0 0 0 0 PRESSAVG: 166700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166700 0 0 0 0 0 0 0 0 0 ENERGY: 166700 1798.3194 4769.2309 3591.1654 2384.4993 -38.2384 -1088.4984 0.0000 26013.2545 4865.5936 42295.3262 297.2175 37429.7326 42327.3583 299.6179 PRESSURE: 166800 0 0 0 0 0 0 0 0 0 GPRESSURE: 166800 0 0 0 0 0 0 0 0 0 PRESSAVG: 166800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166800 0 0 0 0 0 0 0 0 0 ENERGY: 166800 1787.1858 4790.0344 3568.8981 2347.0357 -39.0530 -1058.5790 0.0000 25994.9364 4885.3565 42275.8149 298.4248 37390.4584 42321.0075 297.8128 PRESSURE: 166900 0 0 0 0 0 0 0 0 0 GPRESSURE: 166900 0 0 0 0 0 0 0 0 0 PRESSAVG: 166900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166900 0 0 0 0 0 0 0 0 0 ENERGY: 166900 1746.5298 4743.0656 3572.4901 2368.6173 -38.9509 -1072.4389 0.0000 25998.1271 5020.1074 42337.5475 306.6561 37317.4400 42378.0906 299.0441 TMD 167000 Domain: 1 0.183345 0.872682 TMD 167000 Domain: 2 0.183345 0.568129 TMD 167000 Domain: 3 0.183345 1.1619 PRESSURE: 167000 0 0 0 0 0 0 0 0 0 GPRESSURE: 167000 0 0 0 0 0 0 0 0 0 PRESSAVG: 167000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167000 0 0 0 0 0 0 0 0 0 TIMING: 167000 CPU: 2186.05, 0.0130525/step Wall: 2200.91, 0.0131463/step, 0.127812 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 1762.2402 4745.4212 3540.9270 2350.5589 -38.5040 -1077.0786 0.0000 26035.0983 5006.8363 42325.4994 305.8454 37318.6631 42368.7392 299.7271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 1798.6349 4787.0875 3569.5324 2364.0481 -38.7663 -1025.3033 0.0000 26007.0232 4969.8752 42432.1317 303.5876 37462.2565 42472.4387 302.3406 PRESSURE: 167200 0 0 0 0 0 0 0 0 0 GPRESSURE: 167200 0 0 0 0 0 0 0 0 0 PRESSAVG: 167200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167200 0 0 0 0 0 0 0 0 0 ENERGY: 167200 1760.6451 4812.7573 3558.4663 2368.0843 -37.4279 -992.2361 0.0000 25991.6232 4985.9055 42447.8177 304.5669 37461.9122 42489.0368 302.8625 PRESSURE: 167300 0 0 0 0 0 0 0 0 0 GPRESSURE: 167300 0 0 0 0 0 0 0 0 0 PRESSAVG: 167300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167300 0 0 0 0 0 0 0 0 0 ENERGY: 167300 1855.9978 4762.5731 3543.0805 2451.7156 -37.5001 -1070.7925 0.0000 26015.3457 4842.1381 42362.5582 295.7847 37520.4201 42402.2775 301.3098 PRESSURE: 167400 0 0 0 0 0 0 0 0 0 GPRESSURE: 167400 0 0 0 0 0 0 0 0 0 PRESSAVG: 167400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167400 0 0 0 0 0 0 0 0 0 ENERGY: 167400 1830.9161 4705.8022 3576.4271 2395.1641 -38.3045 -1039.0067 0.0000 26019.7210 4959.8559 42410.5752 302.9756 37450.7193 42451.1919 299.8921 PRESSURE: 167500 0 0 0 0 0 0 0 0 0 GPRESSURE: 167500 0 0 0 0 0 0 0 0 0 PRESSAVG: 167500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167500 0 0 0 0 0 0 0 0 0 ENERGY: 167500 1799.5083 4795.9934 3552.4006 2388.6819 -38.5432 -1078.8980 0.0000 26022.6437 4903.1013 42344.8880 299.5087 37441.7867 42382.1971 300.0442 PRESSURE: 167600 0 0 0 0 0 0 0 0 0 GPRESSURE: 167600 0 0 0 0 0 0 0 0 0 PRESSAVG: 167600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167600 0 0 0 0 0 0 0 0 0 ENERGY: 167600 1806.3439 4769.9950 3556.0807 2406.3539 -37.8638 -1070.0566 0.0000 26004.8816 4933.4215 42369.1562 301.3608 37435.7347 42409.0136 300.3318 PRESSURE: 167700 0 0 0 0 0 0 0 0 0 GPRESSURE: 167700 0 0 0 0 0 0 0 0 0 PRESSAVG: 167700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167700 0 0 0 0 0 0 0 0 0 ENERGY: 167700 1864.3390 4759.5010 3578.2766 2389.2089 -38.3533 -1124.3217 0.0000 26021.6787 4920.2028 42370.5320 300.5534 37450.3292 42411.5649 301.3755 PRESSURE: 167800 0 0 0 0 0 0 0 0 0 GPRESSURE: 167800 0 0 0 0 0 0 0 0 0 PRESSAVG: 167800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167800 0 0 0 0 0 0 0 0 0 ENERGY: 167800 1812.2134 4747.3042 3520.0660 2430.8525 -38.6318 -1038.9096 0.0000 25970.6609 4918.0934 42321.6489 300.4245 37403.5556 42367.9981 301.5776 PRESSURE: 167900 0 0 0 0 0 0 0 0 0 GPRESSURE: 167900 0 0 0 0 0 0 0 0 0 PRESSAVG: 167900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167900 0 0 0 0 0 0 0 0 0 ENERGY: 167900 1798.5807 4839.5357 3544.7266 2358.2495 -39.3194 -1070.8478 0.0000 25973.6521 4896.3721 42300.9496 299.0977 37404.5774 42340.2780 298.7372 TMD 168000 Domain: 1 0.177789 0.857405 TMD 168000 Domain: 2 0.177789 0.560146 TMD 168000 Domain: 3 0.177789 1.21574 PRESSURE: 168000 0 0 0 0 0 0 0 0 0 GPRESSURE: 168000 0 0 0 0 0 0 0 0 0 PRESSAVG: 168000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168000 0 0 0 0 0 0 0 0 0 TIMING: 168000 CPU: 2199.12, 0.013063/step Wall: 2214.07, 0.0131561/step, 0.124252 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 1802.9786 4791.9596 3549.1386 2409.9080 -38.5980 -1054.7821 0.0000 25970.9479 4959.9278 42391.4803 302.9800 37431.5525 42429.3734 301.1363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 1838.3831 4757.1228 3563.7391 2396.4790 -38.3940 -1069.9239 0.0000 25989.5747 4928.7265 42365.7072 301.0740 37436.9807 42410.1568 301.8245 PRESSURE: 168200 0 0 0 0 0 0 0 0 0 GPRESSURE: 168200 0 0 0 0 0 0 0 0 0 PRESSAVG: 168200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168200 0 0 0 0 0 0 0 0 0 ENERGY: 168200 1829.4838 4751.2451 3550.1978 2437.5346 -38.7167 -1114.2220 0.0000 26007.5886 4916.6230 42339.7342 300.3347 37423.1112 42386.6412 300.9744 LDB: ============= START OF LOAD BALANCING ============== 2218.1 LDB: ============== END OF LOAD BALANCING =============== 2218.1 LDB: =============== DONE WITH MIGRATION ================ 2218.1 PRESSURE: 168300 0 0 0 0 0 0 0 0 0 GPRESSURE: 168300 0 0 0 0 0 0 0 0 0 PRESSAVG: 168300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168300 0 0 0 0 0 0 0 0 0 ENERGY: 168300 1751.7351 4777.4600 3612.7605 2429.0575 -38.0661 -1074.4580 0.0000 26006.8272 4889.7736 42355.0899 298.6946 37465.3162 42400.9614 299.6728 LDB: ============= START OF LOAD BALANCING ============== 2219.44 LDB: ============== END OF LOAD BALANCING =============== 2219.44 LDB: =============== DONE WITH MIGRATION ================ 2219.44 PRESSURE: 168400 0 0 0 0 0 0 0 0 0 GPRESSURE: 168400 0 0 0 0 0 0 0 0 0 PRESSAVG: 168400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168400 0 0 0 0 0 0 0 0 0 ENERGY: 168400 1822.2962 4740.0138 3559.8509 2425.6562 -37.2705 -1105.0422 0.0000 26002.6445 4983.2089 42391.3578 304.4021 37408.1489 42437.3831 301.3221 PRESSURE: 168500 0 0 0 0 0 0 0 0 0 GPRESSURE: 168500 0 0 0 0 0 0 0 0 0 PRESSAVG: 168500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168500 0 0 0 0 0 0 0 0 0 ENERGY: 168500 1764.8055 4822.3257 3576.4338 2380.0454 -37.5089 -1049.0097 0.0000 25976.7925 5035.1451 42469.0292 307.5747 37433.8841 42511.9943 303.6174 PRESSURE: 168600 0 0 0 0 0 0 0 0 0 GPRESSURE: 168600 0 0 0 0 0 0 0 0 0 PRESSAVG: 168600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168600 0 0 0 0 0 0 0 0 0 ENERGY: 168600 1811.4290 4855.5549 3576.3631 2345.9707 -38.2578 -1097.3569 0.0000 26007.6589 5002.3483 42463.7102 305.5713 37461.3619 42505.6909 303.5014 PRESSURE: 168700 0 0 0 0 0 0 0 0 0 GPRESSURE: 168700 0 0 0 0 0 0 0 0 0 PRESSAVG: 168700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168700 0 0 0 0 0 0 0 0 0 ENERGY: 168700 1788.8319 4806.4426 3605.5707 2338.2621 -37.0856 -1074.9477 0.0000 26013.2359 4979.1662 42419.4760 304.1552 37440.3098 42461.7372 304.0789 PRESSURE: 168800 0 0 0 0 0 0 0 0 0 GPRESSURE: 168800 0 0 0 0 0 0 0 0 0 PRESSAVG: 168800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168800 0 0 0 0 0 0 0 0 0 ENERGY: 168800 1801.4324 4741.9417 3576.9968 2473.6507 -36.6727 -1044.3090 0.0000 26031.5163 4996.0450 42540.6013 305.1862 37544.5563 42583.8189 303.0413 PRESSURE: 168900 0 0 0 0 0 0 0 0 0 GPRESSURE: 168900 0 0 0 0 0 0 0 0 0 PRESSAVG: 168900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168900 0 0 0 0 0 0 0 0 0 ENERGY: 168900 1802.4941 4795.9091 3566.8495 2400.9823 -36.8340 -1105.4200 0.0000 26049.5427 5026.4710 42499.9949 307.0448 37473.5239 42542.8152 304.8859 TMD 169000 Domain: 1 0.172233 0.868734 TMD 169000 Domain: 2 0.172233 0.559625 TMD 169000 Domain: 3 0.172233 1.09617 PRESSURE: 169000 0 0 0 0 0 0 0 0 0 GPRESSURE: 169000 0 0 0 0 0 0 0 0 0 PRESSAVG: 169000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169000 0 0 0 0 0 0 0 0 0 TIMING: 169000 CPU: 2212.2, 0.0130857/step Wall: 2227.25, 0.0131789/step, 0.120807 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 1794.3449 4841.1267 3599.4092 2346.7854 -36.5878 -1064.0486 0.0000 26038.5050 4975.4261 42494.9607 303.9267 37519.5346 42530.7219 303.2650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 1797.5803 4665.2034 3613.8141 2492.2109 -37.0466 -1091.8932 0.0000 26018.0119 4977.7487 42435.6294 304.0686 37457.8807 42482.2074 303.1917 PRESSURE: 169200 0 0 0 0 0 0 0 0 0 GPRESSURE: 169200 0 0 0 0 0 0 0 0 0 PRESSAVG: 169200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169200 0 0 0 0 0 0 0 0 0 ENERGY: 169200 1802.5926 4814.1876 3557.7938 2381.0658 -37.8958 -1067.6067 0.0000 26011.4175 4946.8512 42408.4061 302.1812 37461.5549 42454.8461 300.1984 PRESSURE: 169300 0 0 0 0 0 0 0 0 0 GPRESSURE: 169300 0 0 0 0 0 0 0 0 0 PRESSAVG: 169300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169300 0 0 0 0 0 0 0 0 0 ENERGY: 169300 1787.5720 4742.4336 3634.1140 2421.6525 -37.6520 -1087.9119 0.0000 26024.5486 4911.9497 42396.7066 300.0492 37484.7569 42441.6442 300.9659 PRESSURE: 169400 0 0 0 0 0 0 0 0 0 GPRESSURE: 169400 0 0 0 0 0 0 0 0 0 PRESSAVG: 169400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169400 0 0 0 0 0 0 0 0 0 ENERGY: 169400 1815.4751 4796.5985 3584.8635 2431.2558 -36.4858 -1067.7466 0.0000 26016.8967 4975.7851 42516.6424 303.9486 37540.8573 42561.2021 302.4523 PRESSURE: 169500 0 0 0 0 0 0 0 0 0 GPRESSURE: 169500 0 0 0 0 0 0 0 0 0 PRESSAVG: 169500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169500 0 0 0 0 0 0 0 0 0 ENERGY: 169500 1833.9498 4811.6925 3562.6593 2327.7300 -36.9476 -1052.7161 0.0000 26050.0333 4931.1636 42427.5648 301.2229 37496.4011 42471.1941 302.8928 PRESSURE: 169600 0 0 0 0 0 0 0 0 0 GPRESSURE: 169600 0 0 0 0 0 0 0 0 0 PRESSAVG: 169600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169600 0 0 0 0 0 0 0 0 0 ENERGY: 169600 1831.2961 4837.6145 3602.6216 2320.7643 -37.9079 -1075.7008 0.0000 26055.2182 4921.4950 42455.4010 300.6323 37533.9060 42496.2907 301.2053 PRESSURE: 169700 0 0 0 0 0 0 0 0 0 GPRESSURE: 169700 0 0 0 0 0 0 0 0 0 PRESSAVG: 169700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169700 0 0 0 0 0 0 0 0 0 ENERGY: 169700 1850.8661 4736.1485 3576.5699 2422.8925 -36.3924 -1106.4162 0.0000 26051.2955 4977.0207 42471.9846 304.0241 37494.9639 42516.2599 303.0358 PRESSURE: 169800 0 0 0 0 0 0 0 0 0 GPRESSURE: 169800 0 0 0 0 0 0 0 0 0 PRESSAVG: 169800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169800 0 0 0 0 0 0 0 0 0 ENERGY: 169800 1838.1213 4764.2133 3591.2537 2381.5787 -35.7425 -1091.6116 0.0000 26032.4499 4945.2056 42425.4684 302.0807 37480.2628 42466.5970 302.3370 PRESSURE: 169900 0 0 0 0 0 0 0 0 0 GPRESSURE: 169900 0 0 0 0 0 0 0 0 0 PRESSAVG: 169900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169900 0 0 0 0 0 0 0 0 0 ENERGY: 169900 1767.3208 4810.2022 3571.8402 2375.4817 -36.5346 -1075.1549 0.0000 26022.7259 4882.2322 42318.1134 298.2339 37435.8812 42359.9502 300.2410 TMD 170000 Domain: 1 0.166677 0.847372 TMD 170000 Domain: 2 0.166677 0.590413 TMD 170000 Domain: 3 0.166677 1.14468 PRESSURE: 170000 0 0 0 0 0 0 0 0 0 GPRESSURE: 170000 0 0 0 0 0 0 0 0 0 PRESSAVG: 170000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170000 0 0 0 0 0 0 0 0 0 TIMING: 170000 CPU: 2225.24, 0.0130414/step Wall: 2240.38, 0.0131352/step, 0.116757 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 1810.9852 4786.0346 3625.0889 2412.8831 -36.9486 -1063.7331 0.0000 26022.6225 4864.9061 42421.8385 297.1755 37556.9325 42464.0343 299.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 1843.8841 4783.2191 3616.6751 2382.9312 -37.1488 -1140.1184 0.0000 26043.4701 4900.3744 42393.2868 299.3421 37492.9124 42433.2380 302.3802 PRESSURE: 170200 0 0 0 0 0 0 0 0 0 GPRESSURE: 170200 0 0 0 0 0 0 0 0 0 PRESSAVG: 170200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170200 0 0 0 0 0 0 0 0 0 ENERGY: 170200 1784.0708 4820.6046 3605.8563 2365.6082 -37.5943 -1068.0252 0.0000 26022.5855 4856.8346 42349.9406 296.6825 37493.1060 42394.0117 299.8750 PRESSURE: 170300 0 0 0 0 0 0 0 0 0 GPRESSURE: 170300 0 0 0 0 0 0 0 0 0 PRESSAVG: 170300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170300 0 0 0 0 0 0 0 0 0 ENERGY: 170300 1787.5258 4719.6020 3578.4863 2403.1005 -37.8276 -1065.8826 0.0000 26011.0335 4954.8924 42350.9303 302.6724 37396.0379 42390.5143 299.7307 PRESSURE: 170400 0 0 0 0 0 0 0 0 0 GPRESSURE: 170400 0 0 0 0 0 0 0 0 0 PRESSAVG: 170400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170400 0 0 0 0 0 0 0 0 0 ENERGY: 170400 1818.6264 4724.4856 3608.1034 2401.5041 -38.0099 -1083.8790 0.0000 26042.7781 4928.1232 42401.7319 301.0372 37473.6087 42441.8594 301.0954 PRESSURE: 170500 0 0 0 0 0 0 0 0 0 GPRESSURE: 170500 0 0 0 0 0 0 0 0 0 PRESSAVG: 170500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170500 0 0 0 0 0 0 0 0 0 ENERGY: 170500 1803.0497 4802.9266 3590.4317 2378.2289 -39.3686 -1062.9555 0.0000 26017.2927 4830.9602 42320.5657 295.1019 37489.6055 42360.8219 299.5686 PRESSURE: 170600 0 0 0 0 0 0 0 0 0 GPRESSURE: 170600 0 0 0 0 0 0 0 0 0 PRESSAVG: 170600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170600 0 0 0 0 0 0 0 0 0 ENERGY: 170600 1780.1251 4768.1770 3599.6265 2367.1948 -38.2375 -1110.0244 0.0000 26037.8728 4900.4928 42305.2271 299.3494 37404.7342 42342.8794 299.3134 PRESSURE: 170700 0 0 0 0 0 0 0 0 0 GPRESSURE: 170700 0 0 0 0 0 0 0 0 0 PRESSAVG: 170700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170700 0 0 0 0 0 0 0 0 0 ENERGY: 170700 1742.4386 4729.3584 3602.9214 2447.7375 -37.6910 -1109.0949 0.0000 26048.1428 4896.9131 42320.7259 299.1307 37423.8128 42361.0582 297.8090 PRESSURE: 170800 0 0 0 0 0 0 0 0 0 GPRESSURE: 170800 0 0 0 0 0 0 0 0 0 PRESSAVG: 170800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170800 0 0 0 0 0 0 0 0 0 ENERGY: 170800 1812.1110 4767.5658 3578.5796 2392.7603 -37.2764 -1073.9413 0.0000 26050.7897 4912.6061 42403.1947 300.0893 37490.5886 42442.5619 299.5486 PRESSURE: 170900 0 0 0 0 0 0 0 0 0 GPRESSURE: 170900 0 0 0 0 0 0 0 0 0 PRESSAVG: 170900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170900 0 0 0 0 0 0 0 0 0 ENERGY: 170900 1841.2695 4775.7268 3556.9496 2366.3857 -38.4354 -1094.6809 0.0000 26041.4965 4918.4479 42367.1596 300.4462 37448.7117 42405.6103 300.8771 TMD 171000 Domain: 1 0.161121 0.807153 TMD 171000 Domain: 2 0.161121 0.571723 TMD 171000 Domain: 3 0.161121 1.14312 PRESSURE: 171000 0 0 0 0 0 0 0 0 0 GPRESSURE: 171000 0 0 0 0 0 0 0 0 0 PRESSAVG: 171000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171000 0 0 0 0 0 0 0 0 0 TIMING: 171000 CPU: 2238.29, 0.0130458/step Wall: 2253.52, 0.0131374/step, 0.113127 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 1805.3211 4807.4427 3578.8188 2387.8135 -37.8218 -1090.9406 0.0000 26031.3106 4878.7682 42360.7126 298.0223 37481.9444 42402.5241 299.1513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 1793.5288 4738.3721 3555.1251 2414.8062 -37.4546 -1087.7052 0.0000 26041.5273 4863.3462 42281.5459 297.0803 37418.1997 42318.2241 298.4540 PRESSURE: 171200 0 0 0 0 0 0 0 0 0 GPRESSURE: 171200 0 0 0 0 0 0 0 0 0 PRESSAVG: 171200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171200 0 0 0 0 0 0 0 0 0 ENERGY: 171200 1807.1087 4824.7288 3538.0231 2345.3273 -39.0709 -1128.6784 0.0000 26063.6605 4827.8076 42238.9067 294.9094 37411.0991 42279.8975 297.6626 PRESSURE: 171300 0 0 0 0 0 0 0 0 0 GPRESSURE: 171300 0 0 0 0 0 0 0 0 0 PRESSAVG: 171300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171300 0 0 0 0 0 0 0 0 0 ENERGY: 171300 1791.7732 4841.1004 3562.2310 2363.0483 -37.9187 -1095.1720 0.0000 26054.0418 4805.7103 42284.8142 293.5595 37479.1039 42323.0992 296.5352 PRESSURE: 171400 0 0 0 0 0 0 0 0 0 GPRESSURE: 171400 0 0 0 0 0 0 0 0 0 PRESSAVG: 171400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171400 0 0 0 0 0 0 0 0 0 ENERGY: 171400 1777.8870 4744.4354 3550.9751 2390.5545 -37.0965 -1108.0239 0.0000 26056.5137 4916.8674 42292.1127 300.3496 37375.2453 42331.8948 296.7966 PRESSURE: 171500 0 0 0 0 0 0 0 0 0 GPRESSURE: 171500 0 0 0 0 0 0 0 0 0 PRESSAVG: 171500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171500 0 0 0 0 0 0 0 0 0 ENERGY: 171500 1774.5250 4717.8196 3550.9362 2438.6527 -37.3209 -1136.7704 0.0000 26063.5052 4843.3374 42214.6846 295.8580 37371.3473 42258.1604 297.7757 PRESSURE: 171600 0 0 0 0 0 0 0 0 0 GPRESSURE: 171600 0 0 0 0 0 0 0 0 0 PRESSAVG: 171600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171600 0 0 0 0 0 0 0 0 0 ENERGY: 171600 1757.6756 4795.1786 3544.0465 2387.1891 -36.6535 -1075.5076 0.0000 26042.4957 4803.1922 42217.6165 293.4057 37414.4243 42257.8872 296.1293 PRESSURE: 171700 0 0 0 0 0 0 0 0 0 GPRESSURE: 171700 0 0 0 0 0 0 0 0 0 PRESSAVG: 171700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171700 0 0 0 0 0 0 0 0 0 ENERGY: 171700 1718.1677 4740.6989 3563.8259 2464.2885 -37.2703 -1098.7258 0.0000 26031.4456 4810.8829 42193.3135 293.8755 37382.4306 42234.6489 295.1658 PRESSURE: 171800 0 0 0 0 0 0 0 0 0 GPRESSURE: 171800 0 0 0 0 0 0 0 0 0 PRESSAVG: 171800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171800 0 0 0 0 0 0 0 0 0 ENERGY: 171800 1811.7422 4687.1505 3601.8853 2437.0811 -36.5115 -1088.6237 0.0000 26008.1502 4781.2423 42202.1164 292.0649 37420.8741 42237.3534 295.1225 PRESSURE: 171900 0 0 0 0 0 0 0 0 0 GPRESSURE: 171900 0 0 0 0 0 0 0 0 0 PRESSAVG: 171900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171900 0 0 0 0 0 0 0 0 0 ENERGY: 171900 1730.4269 4802.9884 3602.3342 2396.2634 -36.2445 -1080.5191 0.0000 25999.3707 4811.2852 42225.9052 293.9001 37414.6200 42266.6946 296.4376 TMD 172000 Domain: 1 0.155565 0.854289 TMD 172000 Domain: 2 0.155565 0.584274 TMD 172000 Domain: 3 0.155565 1.14978 PRESSURE: 172000 0 0 0 0 0 0 0 0 0 GPRESSURE: 172000 0 0 0 0 0 0 0 0 0 PRESSAVG: 172000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172000 0 0 0 0 0 0 0 0 0 TIMING: 172000 CPU: 2251.33, 0.0130409/step Wall: 2266.65, 0.0131337/step, 0.109448 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 1797.0454 4731.5459 3596.9024 2381.8995 -37.2730 -1111.5060 0.0000 26019.0070 4807.5340 42185.1552 293.6709 37377.6212 42223.9700 296.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 1760.9534 4671.5578 3591.2226 2392.4579 -37.6333 -1075.2324 0.0000 26008.0645 4854.8539 42166.2443 296.5615 37311.3904 42202.6741 297.3289 PRESSURE: 172200 0 0 0 0 0 0 0 0 0 GPRESSURE: 172200 0 0 0 0 0 0 0 0 0 PRESSAVG: 172200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172200 0 0 0 0 0 0 0 0 0 ENERGY: 172200 1803.5507 4779.8806 3624.0920 2366.3995 -37.3960 -1155.3646 0.0000 26043.6673 4865.6920 42290.5215 297.2235 37424.8295 42331.5472 294.8230 LDB: ============= START OF LOAD BALANCING ============== 2270.67 LDB: ============== END OF LOAD BALANCING =============== 2270.67 LDB: =============== DONE WITH MIGRATION ================ 2270.67 PRESSURE: 172300 0 0 0 0 0 0 0 0 0 GPRESSURE: 172300 0 0 0 0 0 0 0 0 0 PRESSAVG: 172300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172300 0 0 0 0 0 0 0 0 0 ENERGY: 172300 1795.9970 4711.4081 3567.4537 2453.3566 -38.3732 -1066.8325 0.0000 26033.4441 4838.2501 42294.7040 295.5472 37456.4539 42332.8500 296.3580 LDB: ============= START OF LOAD BALANCING ============== 2272.01 LDB: ============== END OF LOAD BALANCING =============== 2272.01 LDB: =============== DONE WITH MIGRATION ================ 2272.01 PRESSURE: 172400 0 0 0 0 0 0 0 0 0 GPRESSURE: 172400 0 0 0 0 0 0 0 0 0 PRESSAVG: 172400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172400 0 0 0 0 0 0 0 0 0 ENERGY: 172400 1786.6771 4830.5036 3590.9938 2337.6180 -37.7015 -1078.3873 0.0000 26029.2375 4866.6947 42325.6358 297.2848 37458.9411 42366.8430 298.5596 PRESSURE: 172500 0 0 0 0 0 0 0 0 0 GPRESSURE: 172500 0 0 0 0 0 0 0 0 0 PRESSAVG: 172500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172500 0 0 0 0 0 0 0 0 0 ENERGY: 172500 1739.4027 4753.7736 3599.6368 2403.7827 -37.6996 -1094.6786 0.0000 26030.2536 4845.0577 42239.5289 295.9631 37394.4712 42282.1876 297.9425 PRESSURE: 172600 0 0 0 0 0 0 0 0 0 GPRESSURE: 172600 0 0 0 0 0 0 0 0 0 PRESSAVG: 172600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172600 0 0 0 0 0 0 0 0 0 ENERGY: 172600 1738.7718 4777.4957 3572.5433 2379.3728 -37.9228 -1083.0789 0.0000 26026.7260 4884.9158 42258.8239 298.3978 37373.9081 42305.0888 296.7614 PRESSURE: 172700 0 0 0 0 0 0 0 0 0 GPRESSURE: 172700 0 0 0 0 0 0 0 0 0 PRESSAVG: 172700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172700 0 0 0 0 0 0 0 0 0 ENERGY: 172700 1757.6195 4796.2026 3554.3510 2369.7942 -38.6352 -1104.4208 0.0000 26049.1393 4840.5301 42224.5806 295.6865 37384.0505 42260.1569 297.5709 PRESSURE: 172800 0 0 0 0 0 0 0 0 0 GPRESSURE: 172800 0 0 0 0 0 0 0 0 0 PRESSAVG: 172800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172800 0 0 0 0 0 0 0 0 0 ENERGY: 172800 1759.2510 4681.2914 3577.7669 2421.2257 -38.4943 -1049.9820 0.0000 26009.0280 4840.3042 42200.3910 295.6727 37360.0868 42238.4185 296.6838 PRESSURE: 172900 0 0 0 0 0 0 0 0 0 GPRESSURE: 172900 0 0 0 0 0 0 0 0 0 PRESSAVG: 172900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172900 0 0 0 0 0 0 0 0 0 ENERGY: 172900 1748.6833 4731.4443 3567.9928 2374.8611 -38.8614 -1050.8290 0.0000 26008.6995 4907.2703 42249.2609 299.7634 37341.9906 42292.6347 296.8770 TMD 173000 Domain: 1 0.150009 0.829377 TMD 173000 Domain: 2 0.150009 0.582179 TMD 173000 Domain: 3 0.150009 1.20503 PRESSURE: 173000 0 0 0 0 0 0 0 0 0 GPRESSURE: 173000 0 0 0 0 0 0 0 0 0 PRESSAVG: 173000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173000 0 0 0 0 0 0 0 0 0 TIMING: 173000 CPU: 2264.39, 0.0130572/step Wall: 2279.8, 0.0131493/step, 0.105925 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 1793.0083 4809.8341 3562.9113 2336.2571 -37.5270 -1107.8854 0.0000 26021.2373 4899.0364 42276.8720 299.2604 37377.8356 42315.7852 297.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 1794.6655 4807.9964 3590.1017 2327.4122 -38.3037 -1091.7332 0.0000 26004.0723 4970.3325 42364.5437 303.6156 37394.2112 42402.9727 298.3761 PRESSURE: 173200 0 0 0 0 0 0 0 0 0 GPRESSURE: 173200 0 0 0 0 0 0 0 0 0 PRESSAVG: 173200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173200 0 0 0 0 0 0 0 0 0 ENERGY: 173200 1788.7006 4750.1881 3561.1212 2360.3433 -38.9794 -1047.3002 0.0000 26032.3659 4874.4362 42280.8757 297.7577 37406.4395 42315.0220 300.1498 PRESSURE: 173300 0 0 0 0 0 0 0 0 0 GPRESSURE: 173300 0 0 0 0 0 0 0 0 0 PRESSAVG: 173300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173300 0 0 0 0 0 0 0 0 0 ENERGY: 173300 1793.9962 4734.5313 3581.1813 2410.7092 -39.1567 -1079.0988 0.0000 26046.5534 4896.8476 42345.5635 299.1267 37448.7160 42387.7216 299.4077 PRESSURE: 173400 0 0 0 0 0 0 0 0 0 GPRESSURE: 173400 0 0 0 0 0 0 0 0 0 PRESSAVG: 173400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173400 0 0 0 0 0 0 0 0 0 ENERGY: 173400 1810.3313 4835.4709 3579.8584 2383.7756 -39.3415 -1121.3187 0.0000 26051.2475 4833.2761 42333.2996 295.2434 37500.0235 42371.2309 298.5503 PRESSURE: 173500 0 0 0 0 0 0 0 0 0 GPRESSURE: 173500 0 0 0 0 0 0 0 0 0 PRESSAVG: 173500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173500 0 0 0 0 0 0 0 0 0 ENERGY: 173500 1778.0105 4687.4262 3575.7211 2387.6411 -39.1567 -1084.7537 0.0000 26049.8582 5008.7829 42363.5296 305.9643 37354.7467 42406.9541 299.3110 PRESSURE: 173600 0 0 0 0 0 0 0 0 0 GPRESSURE: 173600 0 0 0 0 0 0 0 0 0 PRESSAVG: 173600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173600 0 0 0 0 0 0 0 0 0 ENERGY: 173600 1761.7071 4691.3308 3586.8818 2420.3552 -39.6264 -1095.6853 0.0000 26036.3592 4916.2724 42277.5947 300.3133 37361.3224 42316.2325 298.8021 PRESSURE: 173700 0 0 0 0 0 0 0 0 0 GPRESSURE: 173700 0 0 0 0 0 0 0 0 0 PRESSAVG: 173700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173700 0 0 0 0 0 0 0 0 0 ENERGY: 173700 1858.9136 4679.5572 3592.9515 2432.3165 -39.2888 -1026.4610 0.0000 26030.7484 4866.1474 42394.8848 297.2514 37528.7374 42436.7439 299.1371 PRESSURE: 173800 0 0 0 0 0 0 0 0 0 GPRESSURE: 173800 0 0 0 0 0 0 0 0 0 PRESSAVG: 173800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173800 0 0 0 0 0 0 0 0 0 ENERGY: 173800 1834.3905 4757.3982 3616.5685 2407.8220 -39.8007 -1110.3154 0.0000 26045.6820 4846.2409 42357.9860 296.0354 37511.7452 42395.5258 299.7184 PRESSURE: 173900 0 0 0 0 0 0 0 0 0 GPRESSURE: 173900 0 0 0 0 0 0 0 0 0 PRESSAVG: 173900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173900 0 0 0 0 0 0 0 0 0 ENERGY: 173900 1770.6681 4788.7490 3589.1357 2432.1123 -39.3061 -1093.2864 0.0000 26022.6703 4926.1626 42396.9055 300.9174 37470.7429 42432.5278 300.3540 TMD 174000 Domain: 1 0.144454 0.839937 TMD 174000 Domain: 2 0.144454 0.564145 TMD 174000 Domain: 3 0.144454 1.15503 PRESSURE: 174000 0 0 0 0 0 0 0 0 0 GPRESSURE: 174000 0 0 0 0 0 0 0 0 0 PRESSAVG: 174000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174000 0 0 0 0 0 0 0 0 0 TIMING: 174000 CPU: 2277.45, 0.0130639/step Wall: 2292.96, 0.0131573/step, 0.102334 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 1770.7397 4733.6535 3607.4651 2406.4202 -38.3887 -1073.5253 0.0000 26019.4049 4942.1176 42367.8869 301.8920 37425.7693 42412.2976 301.6290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 1802.6586 4706.1755 3594.3090 2490.8168 -38.6908 -1129.5339 0.0000 26014.9647 4843.3830 42284.0829 295.8608 37440.6999 42325.4241 298.5274 PRESSURE: 174200 0 0 0 0 0 0 0 0 0 GPRESSURE: 174200 0 0 0 0 0 0 0 0 0 PRESSAVG: 174200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174200 0 0 0 0 0 0 0 0 0 ENERGY: 174200 1774.7186 4731.0449 3569.7922 2397.4561 -38.2017 -1081.0565 0.0000 25993.3958 4900.9527 42248.1021 299.3775 37347.1494 42283.5356 297.2096 PRESSURE: 174300 0 0 0 0 0 0 0 0 0 GPRESSURE: 174300 0 0 0 0 0 0 0 0 0 PRESSAVG: 174300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174300 0 0 0 0 0 0 0 0 0 ENERGY: 174300 1724.6552 4716.9852 3625.6722 2361.8545 -40.0141 -1124.6290 0.0000 25998.3929 4941.7592 42204.6761 301.8702 37262.9169 42252.9288 296.8590 PRESSURE: 174400 0 0 0 0 0 0 0 0 0 GPRESSURE: 174400 0 0 0 0 0 0 0 0 0 PRESSAVG: 174400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174400 0 0 0 0 0 0 0 0 0 ENERGY: 174400 1778.8105 4661.6106 3592.2134 2456.9178 -40.4755 -1081.2052 0.0000 26013.0275 4837.5531 42218.4522 295.5047 37380.8991 42259.2545 296.6695 PRESSURE: 174500 0 0 0 0 0 0 0 0 0 GPRESSURE: 174500 0 0 0 0 0 0 0 0 0 PRESSAVG: 174500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174500 0 0 0 0 0 0 0 0 0 ENERGY: 174500 1764.5280 4708.7770 3588.9616 2410.9521 -39.6705 -1039.8297 0.0000 25990.5872 4900.8627 42285.1684 299.3720 37384.3058 42324.8877 297.1120 PRESSURE: 174600 0 0 0 0 0 0 0 0 0 GPRESSURE: 174600 0 0 0 0 0 0 0 0 0 PRESSAVG: 174600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174600 0 0 0 0 0 0 0 0 0 ENERGY: 174600 1700.2294 4778.1508 3590.6497 2379.8349 -39.1173 -1037.9091 0.0000 25979.9873 4889.4776 42241.3033 298.6765 37351.8257 42284.5662 297.7016 PRESSURE: 174700 0 0 0 0 0 0 0 0 0 GPRESSURE: 174700 0 0 0 0 0 0 0 0 0 PRESSAVG: 174700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174700 0 0 0 0 0 0 0 0 0 ENERGY: 174700 1817.6304 4794.8820 3569.4861 2363.3057 -38.9853 -1110.6123 0.0000 26025.9444 4870.5273 42292.1786 297.5189 37421.6512 42327.3074 297.9036 PRESSURE: 174800 0 0 0 0 0 0 0 0 0 GPRESSURE: 174800 0 0 0 0 0 0 0 0 0 PRESSAVG: 174800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174800 0 0 0 0 0 0 0 0 0 ENERGY: 174800 1777.0387 4708.8846 3592.3082 2414.1627 -38.0349 -1027.6458 0.0000 25994.9223 4909.9541 42331.5899 299.9273 37421.6358 42363.5459 298.9528 PRESSURE: 174900 0 0 0 0 0 0 0 0 0 GPRESSURE: 174900 0 0 0 0 0 0 0 0 0 PRESSAVG: 174900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174900 0 0 0 0 0 0 0 0 0 ENERGY: 174900 1801.1766 4774.4630 3576.2818 2347.4383 -39.4991 -1055.4599 0.0000 25999.4868 4903.9267 42307.8143 299.5591 37403.8876 42348.6235 300.9123 TMD 175000 Domain: 1 0.138898 0.829281 TMD 175000 Domain: 2 0.138898 0.559222 TMD 175000 Domain: 3 0.138898 1.17559 PRESSURE: 175000 0 0 0 0 0 0 0 0 0 GPRESSURE: 175000 0 0 0 0 0 0 0 0 0 PRESSAVG: 175000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175000 0 0 0 0 0 0 0 0 0 TIMING: 175000 CPU: 2290.51, 0.01306/step Wall: 2306.11, 0.0131526/step, 0.0986445 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 1752.7126 4735.8552 3581.5822 2436.4915 -39.6743 -1103.4215 0.0000 26005.6020 4911.7703 42280.9182 300.0383 37369.1479 42317.0845 298.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 1757.2916 4811.2289 3551.8574 2369.9845 -38.4118 -1064.4418 0.0000 26010.9735 4932.4422 42330.9246 301.3010 37398.4823 42371.1717 298.3038 PRESSURE: 175200 0 0 0 0 0 0 0 0 0 GPRESSURE: 175200 0 0 0 0 0 0 0 0 0 PRESSAVG: 175200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175200 0 0 0 0 0 0 0 0 0 ENERGY: 175200 1777.0957 4720.5373 3556.4012 2385.8224 -38.2350 -1115.9138 0.0000 26018.4252 4921.1095 42225.2425 300.6088 37304.1330 42269.1838 299.0537 PRESSURE: 175300 0 0 0 0 0 0 0 0 0 GPRESSURE: 175300 0 0 0 0 0 0 0 0 0 PRESSAVG: 175300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175300 0 0 0 0 0 0 0 0 0 ENERGY: 175300 1759.7142 4696.5981 3599.9780 2472.9663 -38.8779 -1136.3031 0.0000 26013.2167 4886.7860 42254.0782 298.5121 37367.2922 42295.8114 297.4593 PRESSURE: 175400 0 0 0 0 0 0 0 0 0 GPRESSURE: 175400 0 0 0 0 0 0 0 0 0 PRESSAVG: 175400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175400 0 0 0 0 0 0 0 0 0 ENERGY: 175400 1771.9846 4789.5536 3580.5382 2345.7698 -38.9189 -1090.0937 0.0000 25998.5212 4930.7469 42288.1017 301.1975 37357.3547 42327.4745 298.7752 PRESSURE: 175500 0 0 0 0 0 0 0 0 0 GPRESSURE: 175500 0 0 0 0 0 0 0 0 0 PRESSAVG: 175500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175500 0 0 0 0 0 0 0 0 0 ENERGY: 175500 1788.4954 4820.9383 3573.0028 2315.6319 -38.8098 -1102.7573 0.0000 26018.2986 4896.2624 42271.0623 299.0910 37374.7999 42312.6562 298.2463 PRESSURE: 175600 0 0 0 0 0 0 0 0 0 GPRESSURE: 175600 0 0 0 0 0 0 0 0 0 PRESSAVG: 175600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175600 0 0 0 0 0 0 0 0 0 ENERGY: 175600 1775.5456 4819.9209 3601.3087 2351.8337 -39.5354 -1080.1550 0.0000 26018.9824 4833.2277 42281.1287 295.2405 37447.9009 42317.5545 297.4577 PRESSURE: 175700 0 0 0 0 0 0 0 0 0 GPRESSURE: 175700 0 0 0 0 0 0 0 0 0 PRESSAVG: 175700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175700 0 0 0 0 0 0 0 0 0 ENERGY: 175700 1821.7000 4717.4445 3601.5861 2394.6673 -39.3262 -1106.5451 0.0000 26000.5975 4892.7834 42282.9074 298.8784 37390.1240 42322.6020 299.2232 PRESSURE: 175800 0 0 0 0 0 0 0 0 0 GPRESSURE: 175800 0 0 0 0 0 0 0 0 0 PRESSAVG: 175800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175800 0 0 0 0 0 0 0 0 0 ENERGY: 175800 1793.8835 4816.8797 3588.5664 2366.7995 -39.2240 -1089.6419 0.0000 26011.5116 4882.7062 42331.4811 298.2629 37448.7749 42368.2772 298.8206 PRESSURE: 175900 0 0 0 0 0 0 0 0 0 GPRESSURE: 175900 0 0 0 0 0 0 0 0 0 PRESSAVG: 175900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175900 0 0 0 0 0 0 0 0 0 ENERGY: 175900 1775.2979 4754.9587 3623.5080 2442.1786 -38.8832 -1049.1572 0.0000 25990.3332 4852.6616 42350.8977 296.4276 37498.2360 42388.8986 300.0882 TMD 176000 Domain: 1 0.133342 0.841337 TMD 176000 Domain: 2 0.133342 0.569651 TMD 176000 Domain: 3 0.133342 1.12274 PRESSURE: 176000 0 0 0 0 0 0 0 0 0 GPRESSURE: 176000 0 0 0 0 0 0 0 0 0 PRESSAVG: 176000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176000 0 0 0 0 0 0 0 0 0 TIMING: 176000 CPU: 2303.58, 0.0130735/step Wall: 2319.28, 0.013166/step, 0.0950875 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 1827.3830 4743.2336 3562.2076 2446.0219 -38.6508 -1114.6289 0.0000 26011.0548 4897.9628 42334.5840 299.1948 37436.6212 42372.4242 299.1735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 1805.6986 4696.8368 3613.7597 2509.8317 -37.4937 -1087.9676 0.0000 26008.7300 4963.1737 42472.5690 303.1783 37509.3953 42508.9461 301.8644 PRESSURE: 176200 0 0 0 0 0 0 0 0 0 GPRESSURE: 176200 0 0 0 0 0 0 0 0 0 PRESSAVG: 176200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176200 0 0 0 0 0 0 0 0 0 ENERGY: 176200 1857.2368 4793.1158 3598.7664 2362.0228 -38.5332 -1084.4999 0.0000 26034.3650 4898.6351 42421.1087 299.2359 37522.4736 42459.0964 302.8228 LDB: ============= START OF LOAD BALANCING ============== 2323.31 LDB: ============== END OF LOAD BALANCING =============== 2323.31 LDB: =============== DONE WITH MIGRATION ================ 2323.31 PRESSURE: 176300 0 0 0 0 0 0 0 0 0 GPRESSURE: 176300 0 0 0 0 0 0 0 0 0 PRESSAVG: 176300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176300 0 0 0 0 0 0 0 0 0 ENERGY: 176300 1787.0475 4769.5396 3610.6306 2418.9948 -37.6816 -1060.8303 0.0000 26044.9205 4845.7942 42378.4153 296.0081 37532.6211 42421.0435 300.7013 LDB: ============= START OF LOAD BALANCING ============== 2324.64 LDB: ============== END OF LOAD BALANCING =============== 2324.64 LDB: =============== DONE WITH MIGRATION ================ 2324.64 PRESSURE: 176400 0 0 0 0 0 0 0 0 0 GPRESSURE: 176400 0 0 0 0 0 0 0 0 0 PRESSAVG: 176400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176400 0 0 0 0 0 0 0 0 0 ENERGY: 176400 1869.0568 4780.2821 3588.5784 2392.0314 -37.9398 -1100.5738 0.0000 26063.2252 4896.0439 42450.7043 299.0776 37554.6603 42492.6946 300.6879 PRESSURE: 176500 0 0 0 0 0 0 0 0 0 GPRESSURE: 176500 0 0 0 0 0 0 0 0 0 PRESSAVG: 176500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176500 0 0 0 0 0 0 0 0 0 ENERGY: 176500 1822.5772 4772.5877 3587.0220 2359.4827 -37.1444 -1107.3334 0.0000 26072.9453 4886.7702 42356.9072 298.5111 37470.1370 42395.3678 300.8084 PRESSURE: 176600 0 0 0 0 0 0 0 0 0 GPRESSURE: 176600 0 0 0 0 0 0 0 0 0 PRESSAVG: 176600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176600 0 0 0 0 0 0 0 0 0 ENERGY: 176600 1801.3224 4670.6850 3615.2637 2448.5790 -38.1684 -1104.2418 0.0000 26080.9331 4853.8484 42328.2213 296.5001 37474.3729 42371.6511 299.1288 PRESSURE: 176700 0 0 0 0 0 0 0 0 0 GPRESSURE: 176700 0 0 0 0 0 0 0 0 0 PRESSAVG: 176700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176700 0 0 0 0 0 0 0 0 0 ENERGY: 176700 1777.3114 4779.1079 3579.2493 2347.9954 -38.5728 -1152.9061 0.0000 26057.4429 4843.9771 42193.6052 295.8971 37349.6281 42237.0056 297.2436 PRESSURE: 176800 0 0 0 0 0 0 0 0 0 GPRESSURE: 176800 0 0 0 0 0 0 0 0 0 PRESSAVG: 176800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176800 0 0 0 0 0 0 0 0 0 ENERGY: 176800 1752.2104 4715.9952 3610.0031 2447.9451 -38.5702 -1065.0139 0.0000 26031.3221 4718.7541 42172.6459 288.2478 37453.8918 42212.0738 294.2581 PRESSURE: 176900 0 0 0 0 0 0 0 0 0 GPRESSURE: 176900 0 0 0 0 0 0 0 0 0 PRESSAVG: 176900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176900 0 0 0 0 0 0 0 0 0 ENERGY: 176900 1719.1948 4704.8506 3586.2264 2399.9278 -39.7902 -1077.7635 0.0000 26032.1154 4832.9075 42157.6689 295.2209 37324.7614 42197.4237 293.4800 TMD 177000 Domain: 1 0.127786 0.821131 TMD 177000 Domain: 2 0.127786 0.549092 TMD 177000 Domain: 3 0.127786 1.14288 PRESSURE: 177000 0 0 0 0 0 0 0 0 0 GPRESSURE: 177000 0 0 0 0 0 0 0 0 0 PRESSAVG: 177000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177000 0 0 0 0 0 0 0 0 0 TIMING: 177000 CPU: 2316.65, 0.0130641/step Wall: 2332.43, 0.013158/step, 0.0913749 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 1776.4225 4650.8894 3607.0968 2362.6522 -39.8208 -1078.9744 0.0000 26045.0474 4829.4847 42152.7977 295.0118 37323.3130 42190.2265 293.7172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 1801.2464 4693.2068 3582.5620 2359.5612 -38.5657 -1062.6918 0.0000 26037.6792 4823.8616 42196.8598 294.6683 37372.9982 42234.2842 294.2403 PRESSURE: 177200 0 0 0 0 0 0 0 0 0 GPRESSURE: 177200 0 0 0 0 0 0 0 0 0 PRESSAVG: 177200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177200 0 0 0 0 0 0 0 0 0 ENERGY: 177200 1724.5745 4732.5913 3585.4343 2370.5450 -40.0009 -1062.3760 0.0000 26062.1201 4820.3655 42193.2538 294.4548 37372.8882 42235.0385 293.0823 PRESSURE: 177300 0 0 0 0 0 0 0 0 0 GPRESSURE: 177300 0 0 0 0 0 0 0 0 0 PRESSAVG: 177300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177300 0 0 0 0 0 0 0 0 0 ENERGY: 177300 1790.0010 4757.8536 3590.2184 2350.4404 -39.3296 -1083.3479 0.0000 26070.9039 4817.4061 42254.1461 294.2740 37436.7399 42292.6729 296.0354 PRESSURE: 177400 0 0 0 0 0 0 0 0 0 GPRESSURE: 177400 0 0 0 0 0 0 0 0 0 PRESSAVG: 177400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177400 0 0 0 0 0 0 0 0 0 ENERGY: 177400 1795.0377 4670.0253 3603.1900 2413.0621 -39.9436 -1070.4566 0.0000 26045.3280 4803.4898 42219.7328 293.4239 37416.2429 42259.0386 295.7302 PRESSURE: 177500 0 0 0 0 0 0 0 0 0 GPRESSURE: 177500 0 0 0 0 0 0 0 0 0 PRESSAVG: 177500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177500 0 0 0 0 0 0 0 0 0 ENERGY: 177500 1795.3383 4786.0543 3562.5921 2345.8139 -39.1427 -1070.1694 0.0000 26026.1502 4866.1997 42272.8364 297.2546 37406.6367 42307.0991 296.5509 PRESSURE: 177600 0 0 0 0 0 0 0 0 0 GPRESSURE: 177600 0 0 0 0 0 0 0 0 0 PRESSAVG: 177600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177600 0 0 0 0 0 0 0 0 0 ENERGY: 177600 1857.5066 4725.4915 3568.8925 2385.1294 -38.7225 -1068.3002 0.0000 26027.6505 4784.5078 42242.1554 292.2644 37457.6476 42278.2831 296.8401 PRESSURE: 177700 0 0 0 0 0 0 0 0 0 GPRESSURE: 177700 0 0 0 0 0 0 0 0 0 PRESSAVG: 177700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177700 0 0 0 0 0 0 0 0 0 ENERGY: 177700 1811.5460 4758.1603 3556.9479 2365.8506 -38.2470 -1085.5102 0.0000 26022.4424 4872.6053 42263.7953 297.6459 37391.1900 42298.3323 297.1745 PRESSURE: 177800 0 0 0 0 0 0 0 0 0 GPRESSURE: 177800 0 0 0 0 0 0 0 0 0 PRESSAVG: 177800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177800 0 0 0 0 0 0 0 0 0 ENERGY: 177800 1801.1271 4699.8476 3543.5257 2409.9851 -37.8234 -1064.9368 0.0000 25997.0671 4877.2835 42226.0759 297.9316 37348.7925 42265.2543 297.9392 PRESSURE: 177900 0 0 0 0 0 0 0 0 0 GPRESSURE: 177900 0 0 0 0 0 0 0 0 0 PRESSAVG: 177900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177900 0 0 0 0 0 0 0 0 0 ENERGY: 177900 1766.5062 4728.3076 3585.9868 2412.3386 -38.2794 -1059.1213 0.0000 25991.5069 4825.6247 42212.8702 294.7760 37387.2455 42250.9246 295.9153 TMD 178000 Domain: 1 0.12223 0.844578 TMD 178000 Domain: 2 0.12223 0.557755 TMD 178000 Domain: 3 0.12223 1.15108 PRESSURE: 178000 0 0 0 0 0 0 0 0 0 GPRESSURE: 178000 0 0 0 0 0 0 0 0 0 PRESSAVG: 178000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178000 0 0 0 0 0 0 0 0 0 TIMING: 178000 CPU: 2329.7, 0.0130509/step Wall: 2345.58, 0.0131414/step, 0.0876092 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 1833.7785 4753.3478 3584.9617 2340.4824 -39.2782 -1085.2245 0.0000 26028.9617 4729.0266 42146.0559 288.8753 37417.0293 42188.6567 294.9037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 1764.3958 4783.0810 3563.9485 2403.9612 -39.5157 -1127.5392 0.0000 26022.5790 4850.9697 42221.8802 296.3242 37370.9105 42262.3623 295.0848 PRESSURE: 178200 0 0 0 0 0 0 0 0 0 GPRESSURE: 178200 0 0 0 0 0 0 0 0 0 PRESSAVG: 178200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178200 0 0 0 0 0 0 0 0 0 ENERGY: 178200 1823.2456 4781.7878 3566.2373 2337.2593 -37.6512 -1094.0083 0.0000 26032.0014 4807.8209 42216.6927 293.6885 37408.8719 42252.9843 295.4546 PRESSURE: 178300 0 0 0 0 0 0 0 0 0 GPRESSURE: 178300 0 0 0 0 0 0 0 0 0 PRESSAVG: 178300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178300 0 0 0 0 0 0 0 0 0 ENERGY: 178300 1806.9359 4798.6642 3561.4941 2351.2019 -38.3690 -1091.0222 0.0000 26035.6969 4823.7183 42248.3200 294.6596 37424.6018 42285.6013 294.9025 PRESSURE: 178400 0 0 0 0 0 0 0 0 0 GPRESSURE: 178400 0 0 0 0 0 0 0 0 0 PRESSAVG: 178400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178400 0 0 0 0 0 0 0 0 0 ENERGY: 178400 1791.8761 4659.3393 3578.1248 2437.0062 -36.9910 -1072.2989 0.0000 26023.3249 4862.7215 42243.1028 297.0421 37380.3814 42284.9735 295.7993 PRESSURE: 178500 0 0 0 0 0 0 0 0 0 GPRESSURE: 178500 0 0 0 0 0 0 0 0 0 PRESSAVG: 178500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178500 0 0 0 0 0 0 0 0 0 ENERGY: 178500 1823.2532 4785.3612 3599.5902 2362.1728 -37.1117 -1085.7122 0.0000 26040.8064 4780.9647 42269.3247 292.0479 37488.3600 42307.6222 296.2080 PRESSURE: 178600 0 0 0 0 0 0 0 0 0 GPRESSURE: 178600 0 0 0 0 0 0 0 0 0 PRESSAVG: 178600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178600 0 0 0 0 0 0 0 0 0 ENERGY: 178600 1782.8535 4691.1443 3607.1463 2360.7983 -38.0107 -1109.8719 0.0000 26048.7777 4875.6247 42218.4621 297.8303 37342.8374 42253.2016 297.0969 PRESSURE: 178700 0 0 0 0 0 0 0 0 0 GPRESSURE: 178700 0 0 0 0 0 0 0 0 0 PRESSAVG: 178700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178700 0 0 0 0 0 0 0 0 0 ENERGY: 178700 1829.8291 4717.3883 3575.1329 2401.0367 -38.5704 -1086.9130 0.0000 26047.2437 4858.6392 42303.7865 296.7927 37445.1473 42346.0823 296.4323 PRESSURE: 178800 0 0 0 0 0 0 0 0 0 GPRESSURE: 178800 0 0 0 0 0 0 0 0 0 PRESSAVG: 178800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178800 0 0 0 0 0 0 0 0 0 ENERGY: 178800 1770.1853 4747.9133 3579.8551 2355.5489 -38.1868 -1077.3780 0.0000 26043.2690 4867.1693 42248.3761 297.3138 37381.2068 42287.4288 297.1256 PRESSURE: 178900 0 0 0 0 0 0 0 0 0 GPRESSURE: 178900 0 0 0 0 0 0 0 0 0 PRESSAVG: 178900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178900 0 0 0 0 0 0 0 0 0 ENERGY: 178900 1784.3455 4754.3225 3563.5453 2402.5817 -38.5218 -1086.3892 0.0000 26040.4511 4832.3161 42252.6510 295.1848 37420.3350 42291.6065 295.8243 TMD 179000 Domain: 1 0.116674 0.839987 TMD 179000 Domain: 2 0.116674 0.52687 TMD 179000 Domain: 3 0.116674 1.10547 PRESSURE: 179000 0 0 0 0 0 0 0 0 0 GPRESSURE: 179000 0 0 0 0 0 0 0 0 0 PRESSAVG: 179000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179000 0 0 0 0 0 0 0 0 0 TIMING: 179000 CPU: 2342.75, 0.0130491/step Wall: 2358.72, 0.0131443/step, 0.0839774 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 1814.9139 4752.2873 3569.0858 2402.2983 -37.7447 -1071.3944 0.0000 26046.1118 4815.7712 42291.3292 294.1741 37475.5581 42329.2366 297.4942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 1803.8689 4735.4701 3580.7831 2423.3437 -38.3204 -1136.7127 0.0000 26047.8041 4896.3071 42312.5440 299.0937 37416.2369 42351.6062 298.5652 PRESSURE: 179200 0 0 0 0 0 0 0 0 0 GPRESSURE: 179200 0 0 0 0 0 0 0 0 0 PRESSAVG: 179200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179200 0 0 0 0 0 0 0 0 0 ENERGY: 179200 1830.7553 4670.1053 3608.8254 2377.4096 -37.0013 -1043.3237 0.0000 26022.9369 4914.9447 42344.6521 300.2322 37429.7075 42384.1986 300.1069 PRESSURE: 179300 0 0 0 0 0 0 0 0 0 GPRESSURE: 179300 0 0 0 0 0 0 0 0 0 PRESSAVG: 179300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179300 0 0 0 0 0 0 0 0 0 ENERGY: 179300 1734.6641 4765.6220 3582.2558 2426.5417 -37.4176 -1065.1862 0.0000 26008.9369 4882.3795 42297.7962 298.2429 37415.4167 42337.6443 300.4627 PRESSURE: 179400 0 0 0 0 0 0 0 0 0 GPRESSURE: 179400 0 0 0 0 0 0 0 0 0 PRESSAVG: 179400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179400 0 0 0 0 0 0 0 0 0 ENERGY: 179400 1805.3400 4737.3722 3611.6900 2390.1127 -37.3952 -1150.2447 0.0000 26043.5889 4909.4687 42309.9326 299.8977 37400.4639 42349.7505 297.8895 PRESSURE: 179500 0 0 0 0 0 0 0 0 0 GPRESSURE: 179500 0 0 0 0 0 0 0 0 0 PRESSAVG: 179500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179500 0 0 0 0 0 0 0 0 0 ENERGY: 179500 1800.1276 4757.8691 3573.3078 2345.0560 -37.8183 -1088.7863 0.0000 26065.5934 4898.0385 42313.3878 299.1995 37415.3493 42349.9845 299.4290 PRESSURE: 179600 0 0 0 0 0 0 0 0 0 GPRESSURE: 179600 0 0 0 0 0 0 0 0 0 PRESSAVG: 179600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179600 0 0 0 0 0 0 0 0 0 ENERGY: 179600 1796.9026 4780.2494 3557.9772 2372.2998 -38.8815 -1086.8271 0.0000 26065.8303 4899.9976 42347.5482 299.3191 37447.5506 42386.7655 298.3987 PRESSURE: 179700 0 0 0 0 0 0 0 0 0 GPRESSURE: 179700 0 0 0 0 0 0 0 0 0 PRESSAVG: 179700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179700 0 0 0 0 0 0 0 0 0 ENERGY: 179700 1752.1727 4767.3463 3541.2673 2374.1015 -39.2517 -1051.7517 0.0000 26079.0242 4937.8876 42360.7963 301.6337 37422.9087 42398.7063 299.8901 PRESSURE: 179800 0 0 0 0 0 0 0 0 0 GPRESSURE: 179800 0 0 0 0 0 0 0 0 0 PRESSAVG: 179800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179800 0 0 0 0 0 0 0 0 0 ENERGY: 179800 1781.2677 4688.6370 3585.3744 2465.8447 -38.6780 -1101.7697 0.0000 26064.0386 4872.3764 42317.0911 297.6319 37444.7147 42351.4816 298.4078 PRESSURE: 179900 0 0 0 0 0 0 0 0 0 GPRESSURE: 179900 0 0 0 0 0 0 0 0 0 PRESSAVG: 179900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179900 0 0 0 0 0 0 0 0 0 ENERGY: 179900 1774.3632 4724.6315 3576.8849 2405.7954 -37.4505 -1089.7190 0.0000 26074.7211 4940.3590 42369.5857 301.7846 37429.2267 42407.1612 297.6719 TMD 180000 Domain: 1 0.111118 0.829396 TMD 180000 Domain: 2 0.111118 0.55005 TMD 180000 Domain: 3 0.111118 1.08632 PRESSURE: 180000 0 0 0 0 0 0 0 0 0 GPRESSURE: 180000 0 0 0 0 0 0 0 0 0 PRESSAVG: 180000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180000 0 0 0 0 0 0 0 0 0 TIMING: 180000 CPU: 2355.81, 0.0130649/step Wall: 2371.88, 0.013161/step, 0.0804282 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 1768.0853 4717.8309 3598.3358 2447.6875 -37.5880 -1097.8090 0.0000 26065.1458 4917.9460 42379.6344 300.4155 37461.6884 42415.7318 299.4414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 1788.7282 4735.1314 3614.0444 2416.0115 -38.1459 -1091.0565 0.0000 26051.5086 4861.1262 42337.3479 296.9446 37476.2217 42372.3759 299.6695 PRESSURE: 180200 0 0 0 0 0 0 0 0 0 GPRESSURE: 180200 0 0 0 0 0 0 0 0 0 PRESSAVG: 180200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180200 0 0 0 0 0 0 0 0 0 ENERGY: 180200 1815.0055 4785.6584 3569.8423 2368.3221 -37.6138 -1081.5047 0.0000 26000.8727 4909.9486 42330.5311 299.9270 37420.5825 42371.8918 298.7563 LDB: ============= START OF LOAD BALANCING ============== 2375.91 LDB: ============== END OF LOAD BALANCING =============== 2375.91 LDB: =============== DONE WITH MIGRATION ================ 2375.91 PRESSURE: 180300 0 0 0 0 0 0 0 0 0 GPRESSURE: 180300 0 0 0 0 0 0 0 0 0 PRESSAVG: 180300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180300 0 0 0 0 0 0 0 0 0 ENERGY: 180300 1801.5792 4751.0227 3578.5572 2389.6055 -37.8591 -1122.1564 0.0000 26011.0390 4955.9443 42327.7324 302.7367 37371.7881 42367.6594 299.0106 LDB: ============= START OF LOAD BALANCING ============== 2377.24 LDB: ============== END OF LOAD BALANCING =============== 2377.24 LDB: =============== DONE WITH MIGRATION ================ 2377.24 PRESSURE: 180400 0 0 0 0 0 0 0 0 0 GPRESSURE: 180400 0 0 0 0 0 0 0 0 0 PRESSAVG: 180400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180400 0 0 0 0 0 0 0 0 0 ENERGY: 180400 1802.5178 4819.7013 3544.3476 2382.2586 -37.1152 -1065.4648 0.0000 26016.9462 4831.6128 42294.8042 295.1418 37463.1914 42335.1703 298.4222 PRESSURE: 180500 0 0 0 0 0 0 0 0 0 GPRESSURE: 180500 0 0 0 0 0 0 0 0 0 PRESSAVG: 180500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180500 0 0 0 0 0 0 0 0 0 ENERGY: 180500 1791.9113 4740.8346 3614.2467 2366.1918 -37.4527 -1106.9833 0.0000 26019.3210 4861.0727 42249.1422 296.9414 37388.0695 42290.5822 297.2118 PRESSURE: 180600 0 0 0 0 0 0 0 0 0 GPRESSURE: 180600 0 0 0 0 0 0 0 0 0 PRESSAVG: 180600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180600 0 0 0 0 0 0 0 0 0 ENERGY: 180600 1785.5482 4667.7305 3575.9156 2433.9500 -37.8913 -1138.5180 0.0000 26023.1614 4880.6676 42190.5640 298.1383 37309.8964 42225.5663 297.2723 PRESSURE: 180700 0 0 0 0 0 0 0 0 0 GPRESSURE: 180700 0 0 0 0 0 0 0 0 0 PRESSAVG: 180700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180700 0 0 0 0 0 0 0 0 0 ENERGY: 180700 1772.6845 4757.0282 3552.0022 2381.1185 -37.2751 -1069.1597 0.0000 26006.6975 4866.5749 42229.6709 297.2775 37363.0961 42268.8931 295.5266 PRESSURE: 180800 0 0 0 0 0 0 0 0 0 GPRESSURE: 180800 0 0 0 0 0 0 0 0 0 PRESSAVG: 180800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180800 0 0 0 0 0 0 0 0 0 ENERGY: 180800 1818.9867 4792.8965 3609.4419 2347.8134 -38.0563 -1085.9805 0.0000 26003.5590 4875.1053 42323.7660 297.7986 37448.6607 42364.3676 297.0618 PRESSURE: 180900 0 0 0 0 0 0 0 0 0 GPRESSURE: 180900 0 0 0 0 0 0 0 0 0 PRESSAVG: 180900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180900 0 0 0 0 0 0 0 0 0 ENERGY: 180900 1786.4929 4704.3765 3580.1654 2425.1695 -38.1300 -1102.2241 0.0000 26013.1309 4955.0038 42323.9849 302.6792 37368.9811 42368.7057 300.6851 TMD 181000 Domain: 1 0.105562 0.794359 TMD 181000 Domain: 2 0.105562 0.59678 TMD 181000 Domain: 3 0.105562 1.18592 PRESSURE: 181000 0 0 0 0 0 0 0 0 0 GPRESSURE: 181000 0 0 0 0 0 0 0 0 0 PRESSAVG: 181000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181000 0 0 0 0 0 0 0 0 0 TIMING: 181000 CPU: 2368.89, 0.0130774/step Wall: 2385.05, 0.0131721/step, 0.0768371 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 1760.0935 4761.9790 3604.1760 2413.8922 -38.3274 -1045.8260 0.0000 25997.9514 4895.0650 42349.0037 299.0178 37453.9387 42385.0541 299.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 1781.9040 4731.3313 3621.5109 2450.7129 -38.0183 -1103.1212 0.0000 26017.6737 4838.9107 42300.9039 295.5876 37461.9932 42341.4007 299.2848 PRESSURE: 181200 0 0 0 0 0 0 0 0 0 GPRESSURE: 181200 0 0 0 0 0 0 0 0 0 PRESSAVG: 181200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181200 0 0 0 0 0 0 0 0 0 ENERGY: 181200 1757.5202 4730.5962 3611.4930 2402.5534 -37.4061 -1114.3155 0.0000 26026.6945 4888.2516 42265.3872 298.6016 37377.1357 42306.0913 297.2126 PRESSURE: 181300 0 0 0 0 0 0 0 0 0 GPRESSURE: 181300 0 0 0 0 0 0 0 0 0 PRESSAVG: 181300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181300 0 0 0 0 0 0 0 0 0 ENERGY: 181300 1777.8095 4621.8543 3657.8155 2476.8757 -36.9859 -1086.3762 0.0000 26037.1528 4848.8422 42296.9879 296.1943 37448.1457 42336.0581 297.3250 PRESSURE: 181400 0 0 0 0 0 0 0 0 0 GPRESSURE: 181400 0 0 0 0 0 0 0 0 0 PRESSAVG: 181400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181400 0 0 0 0 0 0 0 0 0 ENERGY: 181400 1799.6482 4715.8310 3591.6394 2437.8720 -38.4813 -1105.1053 0.0000 26047.0778 4892.5289 42341.0106 298.8629 37448.4817 42382.6380 298.4951 PRESSURE: 181500 0 0 0 0 0 0 0 0 0 GPRESSURE: 181500 0 0 0 0 0 0 0 0 0 PRESSAVG: 181500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181500 0 0 0 0 0 0 0 0 0 ENERGY: 181500 1774.1489 4731.7297 3621.1938 2379.3564 -37.2195 -1062.9253 0.0000 26069.8846 4859.9039 42336.0725 296.8700 37476.1687 42379.0309 298.8110 PRESSURE: 181600 0 0 0 0 0 0 0 0 0 GPRESSURE: 181600 0 0 0 0 0 0 0 0 0 PRESSAVG: 181600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181600 0 0 0 0 0 0 0 0 0 ENERGY: 181600 1772.4912 4762.9779 3595.5040 2419.2174 -36.3945 -1095.8070 0.0000 26065.3241 4833.0948 42316.4079 295.2323 37483.3131 42358.2219 297.6856 PRESSURE: 181700 0 0 0 0 0 0 0 0 0 GPRESSURE: 181700 0 0 0 0 0 0 0 0 0 PRESSAVG: 181700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181700 0 0 0 0 0 0 0 0 0 ENERGY: 181700 1761.7893 4768.5394 3572.6041 2423.3050 -36.8346 -1105.9823 0.0000 26081.7429 4871.7221 42336.8859 297.5919 37465.1638 42378.0569 298.2436 PRESSURE: 181800 0 0 0 0 0 0 0 0 0 GPRESSURE: 181800 0 0 0 0 0 0 0 0 0 PRESSAVG: 181800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181800 0 0 0 0 0 0 0 0 0 ENERGY: 181800 1743.1540 4749.2778 3576.6055 2414.0727 -37.0556 -1070.3538 0.0000 26087.8522 4868.2293 42331.7820 297.3785 37463.5527 42371.4297 297.3040 PRESSURE: 181900 0 0 0 0 0 0 0 0 0 GPRESSURE: 181900 0 0 0 0 0 0 0 0 0 PRESSAVG: 181900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181900 0 0 0 0 0 0 0 0 0 ENERGY: 181900 1783.0589 4810.4065 3604.7545 2364.1351 -37.0152 -1067.7812 0.0000 26086.5625 4829.1009 42373.2219 294.9884 37544.1210 42413.4965 298.8678 TMD 182000 Domain: 1 0.100006 0.825094 TMD 182000 Domain: 2 0.100006 0.534685 TMD 182000 Domain: 3 0.100006 1.05226 PRESSURE: 182000 0 0 0 0 0 0 0 0 0 GPRESSURE: 182000 0 0 0 0 0 0 0 0 0 PRESSAVG: 182000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182000 0 0 0 0 0 0 0 0 0 TIMING: 182000 CPU: 2381.94, 0.0130506/step Wall: 2398.2, 0.0131448/step, 0.0730266 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 1847.5773 4801.7815 3570.6003 2373.1254 -35.6396 -1045.2267 0.0000 26077.9660 4823.0857 42413.2700 294.6209 37590.1843 42447.1142 299.3258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 1763.8772 4727.1514 3546.6931 2423.4249 -37.1845 -1062.1075 0.0000 26067.5266 4901.3810 42330.7622 299.4036 37429.3812 42373.4727 298.9030 PRESSURE: 182200 0 0 0 0 0 0 0 0 0 GPRESSURE: 182200 0 0 0 0 0 0 0 0 0 PRESSAVG: 182200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182200 0 0 0 0 0 0 0 0 0 ENERGY: 182200 1766.4263 4753.8290 3604.5125 2405.8792 -37.9853 -1096.3956 0.0000 26072.5898 4930.0777 42398.9335 301.1566 37468.8558 42440.0907 298.8055 PRESSURE: 182300 0 0 0 0 0 0 0 0 0 GPRESSURE: 182300 0 0 0 0 0 0 0 0 0 PRESSAVG: 182300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182300 0 0 0 0 0 0 0 0 0 ENERGY: 182300 1789.1089 4785.7401 3587.9027 2393.9381 -38.1991 -1083.0152 0.0000 26072.9171 4932.8159 42441.2084 301.3239 37508.3925 42480.3978 299.5752 PRESSURE: 182400 0 0 0 0 0 0 0 0 0 GPRESSURE: 182400 0 0 0 0 0 0 0 0 0 PRESSAVG: 182400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182400 0 0 0 0 0 0 0 0 0 ENERGY: 182400 1755.0784 4620.0195 3588.3857 2422.7407 -38.8961 -1074.8718 0.0000 26060.7664 4977.8706 42311.0933 304.0760 37333.2228 42354.5678 300.2449 PRESSURE: 182500 0 0 0 0 0 0 0 0 0 GPRESSURE: 182500 0 0 0 0 0 0 0 0 0 PRESSAVG: 182500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182500 0 0 0 0 0 0 0 0 0 ENERGY: 182500 1727.6082 4777.7660 3593.6844 2400.4665 -39.0156 -1142.1467 0.0000 26064.4050 4876.0662 42258.8339 297.8573 37382.7678 42299.8913 296.8797 PRESSURE: 182600 0 0 0 0 0 0 0 0 0 GPRESSURE: 182600 0 0 0 0 0 0 0 0 0 PRESSAVG: 182600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182600 0 0 0 0 0 0 0 0 0 ENERGY: 182600 1772.4474 4797.8995 3570.7619 2405.7895 -39.2710 -1105.1811 0.0000 26034.5082 4878.6646 42315.6190 298.0160 37436.9544 42354.9796 296.5631 PRESSURE: 182700 0 0 0 0 0 0 0 0 0 GPRESSURE: 182700 0 0 0 0 0 0 0 0 0 PRESSAVG: 182700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182700 0 0 0 0 0 0 0 0 0 ENERGY: 182700 1788.0189 4686.9267 3622.3428 2404.4210 -40.0568 -1076.3178 0.0000 26037.7946 4808.4366 42231.5660 293.7261 37423.1294 42262.8039 297.4489 PRESSURE: 182800 0 0 0 0 0 0 0 0 0 GPRESSURE: 182800 0 0 0 0 0 0 0 0 0 PRESSAVG: 182800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182800 0 0 0 0 0 0 0 0 0 ENERGY: 182800 1796.6641 4738.2169 3583.3589 2407.7697 -38.0325 -1150.2450 0.0000 26070.5978 4855.8141 42264.1440 296.6202 37408.3299 42302.1234 297.0538 PRESSURE: 182900 0 0 0 0 0 0 0 0 0 GPRESSURE: 182900 0 0 0 0 0 0 0 0 0 PRESSAVG: 182900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182900 0 0 0 0 0 0 0 0 0 ENERGY: 182900 1796.1477 4732.9428 3528.3621 2387.6012 -36.7813 -1069.3388 0.0000 26053.7431 4852.7760 42245.4527 296.4346 37392.6767 42282.9381 294.5226 TMD 183000 Domain: 1 0.0944504 0.799813 TMD 183000 Domain: 2 0.0944504 0.542018 TMD 183000 Domain: 3 0.0944504 1.12892 PRESSURE: 183000 0 0 0 0 0 0 0 0 0 GPRESSURE: 183000 0 0 0 0 0 0 0 0 0 PRESSAVG: 183000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183000 0 0 0 0 0 0 0 0 0 TIMING: 183000 CPU: 2395.01, 0.0130661/step Wall: 2411.36, 0.0131591/step, 0.0694508 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 1748.3354 4634.6305 3578.7599 2480.5503 -36.1982 -1120.3604 0.0000 26064.0034 4944.1455 42293.8665 302.0159 37349.7210 42335.0552 297.7128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 1782.5622 4754.7284 3615.6741 2393.9424 -35.8280 -1092.5895 0.0000 26086.3104 4839.7013 42344.5013 295.6359 37504.8000 42388.9043 298.9747 PRESSURE: 183200 0 0 0 0 0 0 0 0 0 GPRESSURE: 183200 0 0 0 0 0 0 0 0 0 PRESSAVG: 183200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183200 0 0 0 0 0 0 0 0 0 ENERGY: 183200 1767.1048 4703.9306 3629.4417 2413.6571 -36.7948 -1121.0378 0.0000 26074.5979 4871.1020 42302.0015 297.5540 37430.8994 42344.7296 296.8415 PRESSURE: 183300 0 0 0 0 0 0 0 0 0 GPRESSURE: 183300 0 0 0 0 0 0 0 0 0 PRESSAVG: 183300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183300 0 0 0 0 0 0 0 0 0 ENERGY: 183300 1756.7512 4796.1176 3576.2280 2343.6781 -37.3512 -1112.4304 0.0000 26077.1198 4929.7720 42329.8852 301.1379 37400.1132 42369.6508 298.9215 PRESSURE: 183400 0 0 0 0 0 0 0 0 0 GPRESSURE: 183400 0 0 0 0 0 0 0 0 0 PRESSAVG: 183400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183400 0 0 0 0 0 0 0 0 0 ENERGY: 183400 1775.9959 4712.5184 3597.3760 2412.6884 -36.2879 -1150.1989 0.0000 26118.2154 4884.5986 42314.9058 298.3785 37430.3072 42354.0907 298.5609 PRESSURE: 183500 0 0 0 0 0 0 0 0 0 GPRESSURE: 183500 0 0 0 0 0 0 0 0 0 PRESSAVG: 183500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183500 0 0 0 0 0 0 0 0 0 ENERGY: 183500 1806.3158 4683.6504 3593.4575 2459.2727 -37.5190 -1077.6694 0.0000 26067.0445 4802.8078 42297.3604 293.3822 37494.5525 42329.7655 298.2727 PRESSURE: 183600 0 0 0 0 0 0 0 0 0 GPRESSURE: 183600 0 0 0 0 0 0 0 0 0 PRESSAVG: 183600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183600 0 0 0 0 0 0 0 0 0 ENERGY: 183600 1761.9070 4746.5417 3587.6942 2342.3169 -38.3402 -1084.3464 0.0000 26082.0218 4844.4622 42242.2573 295.9267 37397.7950 42278.0394 296.0934 PRESSURE: 183700 0 0 0 0 0 0 0 0 0 GPRESSURE: 183700 0 0 0 0 0 0 0 0 0 PRESSAVG: 183700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183700 0 0 0 0 0 0 0 0 0 ENERGY: 183700 1803.7925 4701.7263 3572.0168 2413.9467 -38.7236 -1091.8271 0.0000 26064.7662 4848.4787 42274.1766 296.1721 37425.6979 42314.7132 294.5452 PRESSURE: 183800 0 0 0 0 0 0 0 0 0 GPRESSURE: 183800 0 0 0 0 0 0 0 0 0 PRESSAVG: 183800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183800 0 0 0 0 0 0 0 0 0 ENERGY: 183800 1746.2473 4789.2018 3579.7133 2404.7367 -37.3036 -1089.6568 0.0000 26060.1673 4825.3759 42278.4818 294.7608 37453.1059 42319.3726 296.9590 PRESSURE: 183900 0 0 0 0 0 0 0 0 0 GPRESSURE: 183900 0 0 0 0 0 0 0 0 0 PRESSAVG: 183900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183900 0 0 0 0 0 0 0 0 0 ENERGY: 183900 1818.1262 4696.5880 3605.8686 2441.1363 -38.2907 -1195.3335 0.0000 26085.7398 4829.3806 42243.2154 295.0054 37413.8348 42281.3227 297.3537 TMD 184000 Domain: 1 0.0888945 0.804089 TMD 184000 Domain: 2 0.0888945 0.532441 TMD 184000 Domain: 3 0.0888945 1.12519 PRESSURE: 184000 0 0 0 0 0 0 0 0 0 GPRESSURE: 184000 0 0 0 0 0 0 0 0 0 PRESSAVG: 184000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184000 0 0 0 0 0 0 0 0 0 TIMING: 184000 CPU: 2408.05, 0.0130403/step Wall: 2424.49, 0.0131347/step, 0.0656736 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 1777.5407 4761.3582 3588.0057 2385.9872 -37.5309 -1059.6013 0.0000 26058.9908 4845.5914 42320.3418 295.9957 37474.7504 42363.8005 296.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 1795.1788 4766.6382 3595.2938 2383.2856 -37.2272 -1093.0777 0.0000 26038.3548 4837.9272 42286.3736 295.5275 37448.4463 42331.9903 297.7975 PRESSURE: 184200 0 0 0 0 0 0 0 0 0 GPRESSURE: 184200 0 0 0 0 0 0 0 0 0 PRESSAVG: 184200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184200 0 0 0 0 0 0 0 0 0 ENERGY: 184200 1825.7930 4712.2573 3576.9499 2409.5711 -38.4894 -1146.7371 0.0000 26071.6272 4911.6171 42322.5889 300.0289 37410.9719 42362.9542 298.0144 LDB: ============= START OF LOAD BALANCING ============== 2428.52 LDB: ============== END OF LOAD BALANCING =============== 2428.52 LDB: =============== DONE WITH MIGRATION ================ 2428.52 PRESSURE: 184300 0 0 0 0 0 0 0 0 0 GPRESSURE: 184300 0 0 0 0 0 0 0 0 0 PRESSAVG: 184300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184300 0 0 0 0 0 0 0 0 0 ENERGY: 184300 1772.7329 4745.0320 3615.3267 2379.8690 -37.3214 -1085.9430 0.0000 26043.7390 4903.3664 42336.8016 299.5249 37433.4352 42373.8905 297.6600 LDB: ============= START OF LOAD BALANCING ============== 2429.85 LDB: ============== END OF LOAD BALANCING =============== 2429.85 LDB: =============== DONE WITH MIGRATION ================ 2429.85 PRESSURE: 184400 0 0 0 0 0 0 0 0 0 GPRESSURE: 184400 0 0 0 0 0 0 0 0 0 PRESSAVG: 184400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184400 0 0 0 0 0 0 0 0 0 ENERGY: 184400 1756.9288 4739.5000 3614.0843 2422.9374 -36.9443 -1087.5647 0.0000 26056.1399 4842.5316 42307.6130 295.8088 37465.0814 42345.5067 298.8394 PRESSURE: 184500 0 0 0 0 0 0 0 0 0 GPRESSURE: 184500 0 0 0 0 0 0 0 0 0 PRESSAVG: 184500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184500 0 0 0 0 0 0 0 0 0 ENERGY: 184500 1728.8598 4730.7087 3606.5674 2399.1690 -36.5672 -1097.5951 0.0000 26056.1053 4860.6640 42247.9120 296.9164 37387.2480 42289.2169 297.1559 PRESSURE: 184600 0 0 0 0 0 0 0 0 0 GPRESSURE: 184600 0 0 0 0 0 0 0 0 0 PRESSAVG: 184600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184600 0 0 0 0 0 0 0 0 0 ENERGY: 184600 1788.2339 4595.3065 3596.5177 2447.4360 -36.3044 -1088.7349 0.0000 26040.0283 4934.1746 42276.6577 301.4068 37342.4830 42316.3303 297.4522 PRESSURE: 184700 0 0 0 0 0 0 0 0 0 GPRESSURE: 184700 0 0 0 0 0 0 0 0 0 PRESSAVG: 184700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184700 0 0 0 0 0 0 0 0 0 ENERGY: 184700 1789.1298 4790.9524 3604.9231 2322.0398 -36.9201 -1050.6654 0.0000 26027.2319 4843.3797 42290.0711 295.8606 37446.6914 42321.9674 299.0060 PRESSURE: 184800 0 0 0 0 0 0 0 0 0 GPRESSURE: 184800 0 0 0 0 0 0 0 0 0 PRESSAVG: 184800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184800 0 0 0 0 0 0 0 0 0 ENERGY: 184800 1788.4553 4750.7409 3614.3678 2364.2325 -36.9940 -1114.4548 0.0000 26032.2024 4812.2188 42210.7690 293.9571 37398.5502 42250.3663 296.8216 PRESSURE: 184900 0 0 0 0 0 0 0 0 0 GPRESSURE: 184900 0 0 0 0 0 0 0 0 0 PRESSAVG: 184900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184900 0 0 0 0 0 0 0 0 0 ENERGY: 184900 1811.6655 4731.0513 3600.5751 2401.2756 -37.3527 -1107.8538 0.0000 26048.2239 4800.8015 42248.3864 293.2597 37447.5849 42280.9997 295.3564 TMD 185000 Domain: 1 0.0833386 0.841968 TMD 185000 Domain: 2 0.0833386 0.56584 TMD 185000 Domain: 3 0.0833386 1.08559 PRESSURE: 185000 0 0 0 0 0 0 0 0 0 GPRESSURE: 185000 0 0 0 0 0 0 0 0 0 PRESSAVG: 185000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185000 0 0 0 0 0 0 0 0 0 TIMING: 185000 CPU: 2421.11, 0.013058/step Wall: 2437.64, 0.0131491/step, 0.0620932 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 1768.0284 4761.2538 3552.1688 2353.1720 -38.0967 -1091.2476 0.0000 26030.7670 4835.1872 42171.2330 295.3601 37336.0458 42214.0130 294.5342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 1718.1585 4680.2911 3567.9911 2402.5863 -38.3733 -1126.8091 0.0000 26053.6863 4862.3844 42119.9152 297.0215 37257.5308 42161.0599 293.3123 PRESSURE: 185200 0 0 0 0 0 0 0 0 0 GPRESSURE: 185200 0 0 0 0 0 0 0 0 0 PRESSAVG: 185200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185200 0 0 0 0 0 0 0 0 0 ENERGY: 185200 1742.4432 4752.2769 3571.5193 2341.7904 -37.5492 -1083.6595 0.0000 26041.6366 4863.3120 42191.7697 297.0782 37328.4577 42227.0144 295.1474 PRESSURE: 185300 0 0 0 0 0 0 0 0 0 GPRESSURE: 185300 0 0 0 0 0 0 0 0 0 PRESSAVG: 185300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185300 0 0 0 0 0 0 0 0 0 ENERGY: 185300 1743.8714 4727.4668 3598.6888 2387.5900 -37.7579 -1086.0772 0.0000 26032.9827 4860.9587 42227.7232 296.9344 37366.7646 42268.6194 296.3265 PRESSURE: 185400 0 0 0 0 0 0 0 0 0 GPRESSURE: 185400 0 0 0 0 0 0 0 0 0 PRESSAVG: 185400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185400 0 0 0 0 0 0 0 0 0 ENERGY: 185400 1756.4527 4797.2554 3581.2842 2378.4682 -37.2678 -1124.3067 0.0000 26054.8621 4789.0650 42195.8132 292.5427 37406.7482 42232.4547 295.7062 PRESSURE: 185500 0 0 0 0 0 0 0 0 0 GPRESSURE: 185500 0 0 0 0 0 0 0 0 0 PRESSAVG: 185500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185500 0 0 0 0 0 0 0 0 0 ENERGY: 185500 1796.1024 4708.8319 3593.6120 2393.1102 -39.1922 -1044.4260 0.0000 26037.9833 4791.9946 42238.0161 292.7217 37446.0216 42278.7738 294.7277 PRESSURE: 185600 0 0 0 0 0 0 0 0 0 GPRESSURE: 185600 0 0 0 0 0 0 0 0 0 PRESSAVG: 185600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185600 0 0 0 0 0 0 0 0 0 ENERGY: 185600 1760.5673 4810.5797 3546.0840 2356.5802 -38.7927 -1085.4167 0.0000 26043.4167 4824.9984 42218.0168 294.7378 37393.0184 42253.8484 294.8636 PRESSURE: 185700 0 0 0 0 0 0 0 0 0 GPRESSURE: 185700 0 0 0 0 0 0 0 0 0 PRESSAVG: 185700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185700 0 0 0 0 0 0 0 0 0 ENERGY: 185700 1773.2359 4724.2621 3573.9275 2385.3735 -37.9655 -1065.0471 0.0000 26053.1071 4848.2173 42255.1107 296.1561 37406.8934 42293.3625 295.6328 PRESSURE: 185800 0 0 0 0 0 0 0 0 0 GPRESSURE: 185800 0 0 0 0 0 0 0 0 0 PRESSAVG: 185800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185800 0 0 0 0 0 0 0 0 0 ENERGY: 185800 1732.6853 4731.6648 3535.2858 2424.9273 -38.4092 -1085.6575 0.0000 26062.6599 4865.6301 42228.7865 297.2198 37363.1564 42271.6434 296.7318 PRESSURE: 185900 0 0 0 0 0 0 0 0 0 GPRESSURE: 185900 0 0 0 0 0 0 0 0 0 PRESSAVG: 185900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185900 0 0 0 0 0 0 0 0 0 ENERGY: 185900 1842.2184 4765.4173 3559.6561 2348.5043 -37.4758 -1128.3407 0.0000 26091.1267 4801.1408 42242.2472 293.2804 37441.1063 42279.9598 295.4294 TMD 186000 Domain: 1 0.0777827 0.773179 TMD 186000 Domain: 2 0.0777827 0.549747 TMD 186000 Domain: 3 0.0777827 1.05558 PRESSURE: 186000 0 0 0 0 0 0 0 0 0 GPRESSURE: 186000 0 0 0 0 0 0 0 0 0 PRESSAVG: 186000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186000 0 0 0 0 0 0 0 0 0 TIMING: 186000 CPU: 2434.14, 0.0130372/step Wall: 2450.77, 0.0131287/step, 0.0583499 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 1749.1392 4666.0938 3589.5353 2405.4072 -38.2944 -1050.0266 0.0000 26056.7932 4819.9975 42198.6453 294.4323 37378.6477 42238.3869 294.0266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 1809.6071 4784.4349 3572.4997 2395.8764 -38.4456 -1132.2010 0.0000 26052.0157 4823.7580 42267.5453 294.6620 37443.7873 42305.1610 295.6422 PRESSURE: 186200 0 0 0 0 0 0 0 0 0 GPRESSURE: 186200 0 0 0 0 0 0 0 0 0 PRESSAVG: 186200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186200 0 0 0 0 0 0 0 0 0 ENERGY: 186200 1762.2421 4735.3628 3594.2454 2365.1530 -38.8496 -1115.5374 0.0000 26018.0891 4859.6996 42180.4049 296.8575 37320.7053 42221.2487 295.6858 PRESSURE: 186300 0 0 0 0 0 0 0 0 0 GPRESSURE: 186300 0 0 0 0 0 0 0 0 0 PRESSAVG: 186300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186300 0 0 0 0 0 0 0 0 0 ENERGY: 186300 1773.2675 4725.7348 3615.6639 2406.4828 -37.8647 -1074.3080 0.0000 26003.6888 4804.2892 42216.9542 293.4727 37412.6651 42254.9998 294.5812 PRESSURE: 186400 0 0 0 0 0 0 0 0 0 GPRESSURE: 186400 0 0 0 0 0 0 0 0 0 PRESSAVG: 186400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186400 0 0 0 0 0 0 0 0 0 ENERGY: 186400 1745.2069 4692.5068 3622.3694 2387.4136 -37.5455 -1114.6818 0.0000 26022.0534 4965.1679 42282.4906 303.3001 37317.3227 42323.9173 296.4621 PRESSURE: 186500 0 0 0 0 0 0 0 0 0 GPRESSURE: 186500 0 0 0 0 0 0 0 0 0 PRESSAVG: 186500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186500 0 0 0 0 0 0 0 0 0 ENERGY: 186500 1754.7951 4736.4494 3615.2089 2394.7328 -37.4483 -1059.1437 0.0000 26027.3491 4901.5968 42333.5400 299.4168 37431.9432 42369.9837 298.4099 PRESSURE: 186600 0 0 0 0 0 0 0 0 0 GPRESSURE: 186600 0 0 0 0 0 0 0 0 0 PRESSAVG: 186600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186600 0 0 0 0 0 0 0 0 0 ENERGY: 186600 1801.9192 4729.1790 3606.8977 2408.9680 -37.5336 -1055.3457 0.0000 26046.6563 4846.6531 42347.3940 296.0605 37500.7409 42387.5933 297.8444 PRESSURE: 186700 0 0 0 0 0 0 0 0 0 GPRESSURE: 186700 0 0 0 0 0 0 0 0 0 PRESSAVG: 186700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186700 0 0 0 0 0 0 0 0 0 ENERGY: 186700 1776.9122 4812.9386 3608.9805 2389.4735 -36.4312 -1089.3083 0.0000 26063.5110 4961.1630 42487.2394 303.0554 37526.0764 42527.6185 301.0017 PRESSURE: 186800 0 0 0 0 0 0 0 0 0 GPRESSURE: 186800 0 0 0 0 0 0 0 0 0 PRESSAVG: 186800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186800 0 0 0 0 0 0 0 0 0 ENERGY: 186800 1788.7420 4762.9469 3606.1001 2356.1212 -37.2959 -1003.7039 0.0000 26076.6638 4839.6577 42389.2318 295.6332 37549.5741 42429.5233 301.6974 PRESSURE: 186900 0 0 0 0 0 0 0 0 0 GPRESSURE: 186900 0 0 0 0 0 0 0 0 0 PRESSAVG: 186900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186900 0 0 0 0 0 0 0 0 0 ENERGY: 186900 1820.9007 4781.5043 3601.7684 2380.1360 -38.7999 -1081.1783 0.0000 26095.1271 4877.9985 42437.4568 297.9753 37559.4583 42476.3246 300.0030 TMD 187000 Domain: 1 0.0722268 0.802311 TMD 187000 Domain: 2 0.0722268 0.517528 TMD 187000 Domain: 3 0.0722268 1.03198 PRESSURE: 187000 0 0 0 0 0 0 0 0 0 GPRESSURE: 187000 0 0 0 0 0 0 0 0 0 PRESSAVG: 187000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187000 0 0 0 0 0 0 0 0 0 TIMING: 187000 CPU: 2447.16, 0.0130169/step Wall: 2463.88, 0.01311/step, 0.0546249 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 1778.9937 4802.7259 3609.4278 2361.2970 -38.8502 -1045.9245 0.0000 26083.3585 4853.2788 42404.3069 296.4653 37551.0281 42443.1307 299.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 1798.9344 4819.2944 3608.3427 2370.4557 -39.0140 -1059.9475 0.0000 26068.3336 4854.0439 42420.4431 296.5120 37566.3992 42456.1786 299.5494 PRESSURE: 187200 0 0 0 0 0 0 0 0 0 GPRESSURE: 187200 0 0 0 0 0 0 0 0 0 PRESSAVG: 187200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187200 0 0 0 0 0 0 0 0 0 ENERGY: 187200 1806.8472 4808.5051 3611.1496 2385.4989 -39.2406 -1133.1424 0.0000 26080.2535 4867.4982 42387.3696 297.3339 37519.8714 42422.4109 297.6364 PRESSURE: 187300 0 0 0 0 0 0 0 0 0 GPRESSURE: 187300 0 0 0 0 0 0 0 0 0 PRESSAVG: 187300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187300 0 0 0 0 0 0 0 0 0 ENERGY: 187300 1761.5624 4747.9082 3592.1655 2431.0216 -38.8127 -1073.3651 0.0000 26094.6291 4941.3560 42456.4651 301.8455 37515.1091 42495.8798 299.9812 PRESSURE: 187400 0 0 0 0 0 0 0 0 0 GPRESSURE: 187400 0 0 0 0 0 0 0 0 0 PRESSAVG: 187400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187400 0 0 0 0 0 0 0 0 0 ENERGY: 187400 1833.1024 4757.6410 3615.3271 2439.1681 -39.2922 -1164.0153 0.0000 26083.1811 4971.8554 42496.9675 303.7086 37525.1120 42534.5928 301.2851 PRESSURE: 187500 0 0 0 0 0 0 0 0 0 GPRESSURE: 187500 0 0 0 0 0 0 0 0 0 PRESSAVG: 187500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187500 0 0 0 0 0 0 0 0 0 ENERGY: 187500 1849.1581 4856.7778 3590.9599 2370.7826 -38.8114 -1089.1147 0.0000 26080.2034 4899.6570 42519.6128 299.2983 37619.9558 42559.6425 302.5700 PRESSURE: 187600 0 0 0 0 0 0 0 0 0 GPRESSURE: 187600 0 0 0 0 0 0 0 0 0 PRESSAVG: 187600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187600 0 0 0 0 0 0 0 0 0 ENERGY: 187600 1808.8432 4707.7929 3597.8706 2415.9311 -38.0125 -1032.8886 0.0000 26031.4664 4963.4616 42454.4648 303.1959 37491.0031 42490.7760 303.5455 PRESSURE: 187700 0 0 0 0 0 0 0 0 0 GPRESSURE: 187700 0 0 0 0 0 0 0 0 0 PRESSAVG: 187700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187700 0 0 0 0 0 0 0 0 0 ENERGY: 187700 1838.1556 4748.5529 3659.0434 2401.2751 -37.8854 -1158.5687 0.0000 26072.2115 4798.7754 42321.5598 293.1359 37522.7843 42360.4457 299.6473 PRESSURE: 187800 0 0 0 0 0 0 0 0 0 GPRESSURE: 187800 0 0 0 0 0 0 0 0 0 PRESSAVG: 187800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187800 0 0 0 0 0 0 0 0 0 ENERGY: 187800 1780.1338 4710.0496 3594.6181 2480.0173 -37.7422 -1078.8028 0.0000 26069.5139 4855.1541 42372.9418 296.5798 37517.7877 42412.7358 297.7811 PRESSURE: 187900 0 0 0 0 0 0 0 0 0 GPRESSURE: 187900 0 0 0 0 0 0 0 0 0 PRESSAVG: 187900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187900 0 0 0 0 0 0 0 0 0 ENERGY: 187900 1730.7282 4792.3144 3634.0415 2363.5353 -38.3201 -1063.6951 0.0000 26071.4320 4939.2753 42429.3115 301.7184 37490.0362 42472.1104 299.4922 TMD 188000 Domain: 1 0.0666709 0.775989 TMD 188000 Domain: 2 0.0666709 0.522297 TMD 188000 Domain: 3 0.0666709 1.05453 PRESSURE: 188000 0 0 0 0 0 0 0 0 0 GPRESSURE: 188000 0 0 0 0 0 0 0 0 0 PRESSAVG: 188000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188000 0 0 0 0 0 0 0 0 0 TIMING: 188000 CPU: 2460.18, 0.0130234/step Wall: 2477, 0.0131153/step, 0.0510039 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 1819.5059 4649.0393 3614.5114 2440.8154 -38.6352 -1099.7620 0.0000 26082.0751 4908.9493 42376.4993 299.8659 37467.5500 42413.2663 298.4673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 1818.6216 4786.6833 3568.2416 2361.2132 -38.4664 -1142.4214 0.0000 26076.8221 4903.4175 42334.1116 299.5280 37430.6941 42373.3386 298.2645 PRESSURE: 188200 0 0 0 0 0 0 0 0 0 GPRESSURE: 188200 0 0 0 0 0 0 0 0 0 PRESSAVG: 188200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188200 0 0 0 0 0 0 0 0 0 ENERGY: 188200 1851.5569 4690.1474 3574.4021 2426.3560 -38.5915 -1065.9069 0.0000 26053.6692 4813.5210 42305.1542 294.0367 37491.6332 42347.3916 297.7387 LDB: ============= START OF LOAD BALANCING ============== 2481.02 LDB: ============== END OF LOAD BALANCING =============== 2481.02 LDB: =============== DONE WITH MIGRATION ================ 2481.02 PRESSURE: 188300 0 0 0 0 0 0 0 0 0 GPRESSURE: 188300 0 0 0 0 0 0 0 0 0 PRESSAVG: 188300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188300 0 0 0 0 0 0 0 0 0 ENERGY: 188300 1765.2228 4767.8891 3602.0032 2425.1840 -38.5872 -1093.4547 0.0000 26045.9120 4903.3226 42377.4919 299.5222 37474.1693 42411.8730 297.4103 LDB: ============= START OF LOAD BALANCING ============== 2482.35 LDB: ============== END OF LOAD BALANCING =============== 2482.35 LDB: =============== DONE WITH MIGRATION ================ 2482.35 PRESSURE: 188400 0 0 0 0 0 0 0 0 0 GPRESSURE: 188400 0 0 0 0 0 0 0 0 0 PRESSAVG: 188400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188400 0 0 0 0 0 0 0 0 0 ENERGY: 188400 1804.5991 4750.8364 3604.8587 2374.3546 -37.9240 -1063.1992 0.0000 26028.8437 4924.5535 42386.9227 300.8191 37462.3692 42427.8885 300.5437 PRESSURE: 188500 0 0 0 0 0 0 0 0 0 GPRESSURE: 188500 0 0 0 0 0 0 0 0 0 PRESSAVG: 188500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188500 0 0 0 0 0 0 0 0 0 ENERGY: 188500 1811.6223 4758.2642 3637.1556 2432.8035 -37.3874 -1101.2959 0.0000 26040.7146 4896.1924 42438.0693 299.0867 37541.8769 42475.6108 300.9178 PRESSURE: 188600 0 0 0 0 0 0 0 0 0 GPRESSURE: 188600 0 0 0 0 0 0 0 0 0 PRESSAVG: 188600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188600 0 0 0 0 0 0 0 0 0 ENERGY: 188600 1815.1025 4773.8554 3600.0897 2362.7290 -37.4326 -1112.4745 0.0000 26044.6696 5045.5009 42492.0399 308.2073 37446.5391 42538.4500 302.1425 PRESSURE: 188700 0 0 0 0 0 0 0 0 0 GPRESSURE: 188700 0 0 0 0 0 0 0 0 0 PRESSAVG: 188700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188700 0 0 0 0 0 0 0 0 0 ENERGY: 188700 1792.4363 4783.3041 3623.3855 2379.6111 -38.3248 -1096.8607 0.0000 26041.8467 5011.1308 42496.5288 306.1078 37485.3981 42542.5204 302.9264 PRESSURE: 188800 0 0 0 0 0 0 0 0 0 GPRESSURE: 188800 0 0 0 0 0 0 0 0 0 PRESSAVG: 188800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188800 0 0 0 0 0 0 0 0 0 ENERGY: 188800 1764.2956 4876.0105 3606.5724 2352.0757 -37.7587 -1081.6030 0.0000 26034.3025 4887.5852 42401.4801 298.5609 37513.8950 42441.6670 301.8170 PRESSURE: 188900 0 0 0 0 0 0 0 0 0 GPRESSURE: 188900 0 0 0 0 0 0 0 0 0 PRESSAVG: 188900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188900 0 0 0 0 0 0 0 0 0 ENERGY: 188900 1819.1469 4822.6984 3563.8845 2406.8999 -37.6960 -1043.4452 0.0000 26029.1494 4902.1807 42462.8186 299.4525 37560.6379 42498.6282 300.7451 TMD 189000 Domain: 1 0.061115 0.825953 TMD 189000 Domain: 2 0.061115 0.501245 TMD 189000 Domain: 3 0.061115 1.07941 PRESSURE: 189000 0 0 0 0 0 0 0 0 0 GPRESSURE: 189000 0 0 0 0 0 0 0 0 0 PRESSAVG: 189000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189000 0 0 0 0 0 0 0 0 0 TIMING: 189000 CPU: 2473.24, 0.0130582/step Wall: 2490.14, 0.0131495/step, 0.0474842 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 1789.5986 4802.8721 3609.5251 2387.4074 -37.7421 -1097.9032 0.0000 26055.3272 4964.1175 42473.2027 303.2359 37509.0852 42511.5748 301.0837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 1813.3509 4840.6431 3638.0448 2399.1952 -38.3000 -1134.4607 0.0000 26044.0945 4839.7312 42402.2991 295.6377 37562.5678 42439.7240 301.4180 PRESSURE: 189200 0 0 0 0 0 0 0 0 0 GPRESSURE: 189200 0 0 0 0 0 0 0 0 0 PRESSAVG: 189200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189200 0 0 0 0 0 0 0 0 0 ENERGY: 189200 1790.3175 4738.1231 3604.9503 2438.9352 -37.8213 -1113.5585 0.0000 26035.3423 4953.1899 42409.4784 302.5684 37456.2885 42452.1434 299.9364 PRESSURE: 189300 0 0 0 0 0 0 0 0 0 GPRESSURE: 189300 0 0 0 0 0 0 0 0 0 PRESSAVG: 189300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189300 0 0 0 0 0 0 0 0 0 ENERGY: 189300 1783.6978 4858.4807 3557.0013 2357.6785 -38.0220 -1109.1176 0.0000 26051.1473 4985.1871 42446.0531 304.5230 37460.8660 42485.5977 301.2400 PRESSURE: 189400 0 0 0 0 0 0 0 0 0 GPRESSURE: 189400 0 0 0 0 0 0 0 0 0 PRESSAVG: 189400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189400 0 0 0 0 0 0 0 0 0 ENERGY: 189400 1804.5611 4767.0417 3623.8025 2384.4436 -37.4501 -1096.6041 0.0000 26068.5425 4931.3847 42445.7219 301.2364 37514.3371 42484.8468 300.6621 PRESSURE: 189500 0 0 0 0 0 0 0 0 0 GPRESSURE: 189500 0 0 0 0 0 0 0 0 0 PRESSAVG: 189500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189500 0 0 0 0 0 0 0 0 0 ENERGY: 189500 1765.7275 4776.0191 3561.0011 2377.5341 -38.8698 -1102.6329 0.0000 26058.3055 4972.3401 42369.4247 303.7382 37397.0846 42409.7025 300.3966 PRESSURE: 189600 0 0 0 0 0 0 0 0 0 GPRESSURE: 189600 0 0 0 0 0 0 0 0 0 PRESSAVG: 189600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189600 0 0 0 0 0 0 0 0 0 ENERGY: 189600 1828.6195 4691.3643 3588.2579 2422.0381 -37.9111 -1068.6602 0.0000 26067.8365 4901.2370 42392.7819 299.3948 37491.5449 42432.1014 298.7585 PRESSURE: 189700 0 0 0 0 0 0 0 0 0 GPRESSURE: 189700 0 0 0 0 0 0 0 0 0 PRESSAVG: 189700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189700 0 0 0 0 0 0 0 0 0 ENERGY: 189700 1796.1925 4679.3937 3593.0142 2486.6416 -38.7598 -1144.9083 0.0000 26098.5575 4924.1462 42394.2775 300.7943 37470.1313 42435.2231 298.4524 PRESSURE: 189800 0 0 0 0 0 0 0 0 0 GPRESSURE: 189800 0 0 0 0 0 0 0 0 0 PRESSAVG: 189800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189800 0 0 0 0 0 0 0 0 0 ENERGY: 189800 1767.5148 4745.2287 3593.1948 2359.5801 -39.9488 -1090.2290 0.0000 26050.0179 4978.4802 42363.8386 304.1133 37385.3584 42405.4344 299.3923 PRESSURE: 189900 0 0 0 0 0 0 0 0 0 GPRESSURE: 189900 0 0 0 0 0 0 0 0 0 PRESSAVG: 189900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189900 0 0 0 0 0 0 0 0 0 ENERGY: 189900 1779.1680 4783.7927 3606.9063 2347.9679 -39.1107 -1112.2702 0.0000 26070.3998 4886.9663 42323.8200 298.5231 37436.8537 42362.0131 298.4198 TMD 190000 Domain: 1 0.0555591 0.776117 TMD 190000 Domain: 2 0.0555591 0.557697 TMD 190000 Domain: 3 0.0555591 1.01913 PRESSURE: 190000 0 0 0 0 0 0 0 0 0 GPRESSURE: 190000 0 0 0 0 0 0 0 0 0 PRESSAVG: 190000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190000 0 0 0 0 0 0 0 0 0 TIMING: 190000 CPU: 2486.28, 0.0130392/step Wall: 2503.28, 0.0131305/step, 0.0437684 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 1764.7608 4809.7919 3578.9338 2380.0614 -38.5034 -1078.9028 0.0000 26074.4678 4862.2146 42352.8242 297.0111 37490.6096 42387.4586 297.9466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 1791.9652 4825.1886 3578.3684 2340.6234 -37.8543 -1028.9095 0.0000 26067.9974 4800.1642 42337.5433 293.2207 37537.3792 42376.8765 296.9865 PRESSURE: 190200 0 0 0 0 0 0 0 0 0 GPRESSURE: 190200 0 0 0 0 0 0 0 0 0 PRESSAVG: 190200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190200 0 0 0 0 0 0 0 0 0 ENERGY: 190200 1819.6857 4744.7915 3577.3195 2428.0031 -38.0791 -1100.6880 0.0000 26083.0016 4960.8088 42474.8431 303.0338 37514.0343 42517.6233 298.1974 PRESSURE: 190300 0 0 0 0 0 0 0 0 0 GPRESSURE: 190300 0 0 0 0 0 0 0 0 0 PRESSAVG: 190300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190300 0 0 0 0 0 0 0 0 0 ENERGY: 190300 1759.9944 4828.8087 3567.2310 2419.9441 -38.3892 -1121.0541 0.0000 26073.5811 4908.6563 42398.7723 299.8480 37490.1160 42442.4474 300.7115 PRESSURE: 190400 0 0 0 0 0 0 0 0 0 GPRESSURE: 190400 0 0 0 0 0 0 0 0 0 PRESSAVG: 190400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190400 0 0 0 0 0 0 0 0 0 ENERGY: 190400 1793.0761 4810.7335 3569.8614 2431.1051 -38.0205 -1089.2273 0.0000 26060.3416 4821.1696 42359.0395 294.5039 37537.8699 42399.7154 297.5899 PRESSURE: 190500 0 0 0 0 0 0 0 0 0 GPRESSURE: 190500 0 0 0 0 0 0 0 0 0 PRESSAVG: 190500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190500 0 0 0 0 0 0 0 0 0 ENERGY: 190500 1764.6971 4793.8720 3606.1922 2383.8692 -37.3289 -1067.2054 0.0000 26033.9438 4866.0638 42344.1037 297.2463 37478.0399 42386.0825 299.2122 PRESSURE: 190600 0 0 0 0 0 0 0 0 0 GPRESSURE: 190600 0 0 0 0 0 0 0 0 0 PRESSAVG: 190600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190600 0 0 0 0 0 0 0 0 0 ENERGY: 190600 1780.4215 4754.6677 3608.0785 2360.4781 -37.3750 -1117.9119 0.0000 26086.8901 4870.7966 42306.0456 297.5354 37435.2490 42349.3968 298.2178 PRESSURE: 190700 0 0 0 0 0 0 0 0 0 GPRESSURE: 190700 0 0 0 0 0 0 0 0 0 PRESSAVG: 190700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190700 0 0 0 0 0 0 0 0 0 ENERGY: 190700 1783.6863 4719.1073 3575.3187 2431.0083 -37.8348 -1040.6692 0.0000 26038.1642 4773.6366 42242.4173 291.6003 37468.7807 42282.4792 296.7546 PRESSURE: 190800 0 0 0 0 0 0 0 0 0 GPRESSURE: 190800 0 0 0 0 0 0 0 0 0 PRESSAVG: 190800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190800 0 0 0 0 0 0 0 0 0 ENERGY: 190800 1787.0202 4731.6700 3567.8359 2387.2633 -37.9796 -1133.0749 0.0000 26063.4059 4827.1714 42193.3123 294.8705 37366.1409 42233.1545 293.9113 PRESSURE: 190900 0 0 0 0 0 0 0 0 0 GPRESSURE: 190900 0 0 0 0 0 0 0 0 0 PRESSAVG: 190900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190900 0 0 0 0 0 0 0 0 0 ENERGY: 190900 1740.6522 4677.0687 3565.4182 2457.3805 -38.0760 -1101.5817 0.0000 26095.3495 4837.3530 42233.5643 295.4924 37396.2113 42277.6169 294.4535 TMD 191000 Domain: 1 0.0500032 0.816566 TMD 191000 Domain: 2 0.0500032 0.544608 TMD 191000 Domain: 3 0.0500032 1.02583 PRESSURE: 191000 0 0 0 0 0 0 0 0 0 GPRESSURE: 191000 0 0 0 0 0 0 0 0 0 PRESSAVG: 191000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191000 0 0 0 0 0 0 0 0 0 TIMING: 191000 CPU: 2499.32, 0.0130416/step Wall: 2516.41, 0.0131333/step, 0.0401294 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 1756.8077 4729.9678 3583.7822 2386.9281 -37.3218 -1069.5763 0.0000 26079.1803 4824.2456 42254.0136 294.6918 37429.7680 42293.3903 294.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 1809.4976 4736.2398 3557.7442 2417.2781 -37.6744 -1082.7695 0.0000 26062.6050 4817.9845 42280.9054 294.3093 37462.9209 42313.5426 296.5026 PRESSURE: 191200 0 0 0 0 0 0 0 0 0 GPRESSURE: 191200 0 0 0 0 0 0 0 0 0 PRESSAVG: 191200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191200 0 0 0 0 0 0 0 0 0 ENERGY: 191200 1746.5470 4825.7490 3587.6652 2350.9374 -37.5085 -1110.4189 0.0000 26066.3985 4842.3992 42271.7688 295.8007 37429.3696 42311.4085 295.8449 PRESSURE: 191300 0 0 0 0 0 0 0 0 0 GPRESSURE: 191300 0 0 0 0 0 0 0 0 0 PRESSAVG: 191300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191300 0 0 0 0 0 0 0 0 0 ENERGY: 191300 1797.0556 4722.5963 3608.5907 2437.0318 -38.3819 -1099.7379 0.0000 26064.1835 4840.2714 42331.6095 295.6707 37491.3381 42371.4886 297.6831 PRESSURE: 191400 0 0 0 0 0 0 0 0 0 GPRESSURE: 191400 0 0 0 0 0 0 0 0 0 PRESSAVG: 191400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191400 0 0 0 0 0 0 0 0 0 ENERGY: 191400 1747.1737 4746.4757 3603.6955 2392.0737 -38.7062 -1088.4509 0.0000 26061.2314 4838.8896 42262.3826 295.5863 37423.4929 42306.3350 296.5605 PRESSURE: 191500 0 0 0 0 0 0 0 0 0 GPRESSURE: 191500 0 0 0 0 0 0 0 0 0 PRESSAVG: 191500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191500 0 0 0 0 0 0 0 0 0 ENERGY: 191500 1798.6912 4800.0117 3587.5965 2336.1118 -38.3580 -1095.6761 0.0000 26077.9325 4840.4405 42306.7501 295.6810 37466.3095 42344.8470 296.1079 PRESSURE: 191600 0 0 0 0 0 0 0 0 0 GPRESSURE: 191600 0 0 0 0 0 0 0 0 0 PRESSAVG: 191600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191600 0 0 0 0 0 0 0 0 0 ENERGY: 191600 1777.8322 4692.1014 3582.4520 2408.3025 -37.8611 -1040.5840 0.0000 26051.4027 4873.4364 42307.0820 297.6966 37433.6457 42348.7293 297.9033 PRESSURE: 191700 0 0 0 0 0 0 0 0 0 GPRESSURE: 191700 0 0 0 0 0 0 0 0 0 PRESSAVG: 191700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191700 0 0 0 0 0 0 0 0 0 ENERGY: 191700 1787.3104 4812.7698 3568.7879 2338.8532 -37.8213 -1122.0371 0.0000 26083.3435 4877.3827 42308.5891 297.9377 37431.2064 42346.0939 296.6478 PRESSURE: 191800 0 0 0 0 0 0 0 0 0 GPRESSURE: 191800 0 0 0 0 0 0 0 0 0 PRESSAVG: 191800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191800 0 0 0 0 0 0 0 0 0 ENERGY: 191800 1795.0616 4727.4560 3574.7366 2339.9795 -37.6432 -1072.1058 0.0000 26048.2260 4986.9795 42362.6901 304.6325 37375.7106 42406.9034 297.9209 PRESSURE: 191900 0 0 0 0 0 0 0 0 0 GPRESSURE: 191900 0 0 0 0 0 0 0 0 0 PRESSAVG: 191900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191900 0 0 0 0 0 0 0 0 0 ENERGY: 191900 1845.7506 4773.0173 3508.6975 2398.8416 -37.5611 -1123.0411 0.0000 26084.8486 4952.0278 42402.5812 302.4974 37450.5534 42445.9954 299.0544 TMD 192000 Domain: 1 0.0444473 0.796956 TMD 192000 Domain: 2 0.0444473 0.541989 TMD 192000 Domain: 3 0.0444473 1.07264 PRESSURE: 192000 0 0 0 0 0 0 0 0 0 GPRESSURE: 192000 0 0 0 0 0 0 0 0 0 PRESSAVG: 192000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192000 0 0 0 0 0 0 0 0 0 TIMING: 192000 CPU: 2512.35, 0.013031/step Wall: 2529.53, 0.0131215/step, 0.0364487 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 1815.4944 4751.4098 3555.6682 2396.9880 -38.4095 -1109.6192 0.0000 26102.5210 4917.3031 42391.3559 300.3762 37474.0528 42432.3235 301.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 1763.5327 4719.6942 3530.2587 2467.1034 -37.8959 -1099.5205 0.0000 26104.3984 4895.4587 42343.0297 299.0419 37447.5710 42384.6892 298.7305 PRESSURE: 192200 0 0 0 0 0 0 0 0 0 GPRESSURE: 192200 0 0 0 0 0 0 0 0 0 PRESSAVG: 192200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192200 0 0 0 0 0 0 0 0 0 ENERGY: 192200 1804.4078 4754.8255 3547.9902 2404.2416 -37.9017 -1119.0212 0.0000 26098.7415 4850.5822 42303.8660 296.3006 37453.2838 42342.8031 298.8471 LDB: ============= START OF LOAD BALANCING ============== 2533.55 LDB: ============== END OF LOAD BALANCING =============== 2533.55 LDB: =============== DONE WITH MIGRATION ================ 2533.55 PRESSURE: 192300 0 0 0 0 0 0 0 0 0 GPRESSURE: 192300 0 0 0 0 0 0 0 0 0 PRESSAVG: 192300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192300 0 0 0 0 0 0 0 0 0 ENERGY: 192300 1811.9229 4779.6724 3566.1740 2375.8466 -37.8258 -1128.9148 0.0000 26092.3736 4873.8896 42333.1385 297.7243 37459.2488 42374.3057 297.2691 LDB: ============= START OF LOAD BALANCING ============== 2534.88 LDB: ============== END OF LOAD BALANCING =============== 2534.88 LDB: =============== DONE WITH MIGRATION ================ 2534.88 PRESSURE: 192400 0 0 0 0 0 0 0 0 0 GPRESSURE: 192400 0 0 0 0 0 0 0 0 0 PRESSAVG: 192400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192400 0 0 0 0 0 0 0 0 0 ENERGY: 192400 1790.1630 4760.5117 3570.1390 2407.7187 -36.9642 -1078.3370 0.0000 26075.1554 4886.4563 42374.8429 298.4919 37488.3866 42415.4197 297.9529 PRESSURE: 192500 0 0 0 0 0 0 0 0 0 GPRESSURE: 192500 0 0 0 0 0 0 0 0 0 PRESSAVG: 192500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192500 0 0 0 0 0 0 0 0 0 ENERGY: 192500 1770.4947 4755.8740 3595.7858 2405.4598 -36.8384 -1084.1163 0.0000 26074.9592 4931.3914 42413.0102 301.2368 37481.6188 42451.1948 299.0801 PRESSURE: 192600 0 0 0 0 0 0 0 0 0 GPRESSURE: 192600 0 0 0 0 0 0 0 0 0 PRESSAVG: 192600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192600 0 0 0 0 0 0 0 0 0 ENERGY: 192600 1800.4333 4674.4766 3592.8117 2459.1983 -37.8055 -1103.0126 0.0000 26070.2452 4915.8563 42372.2033 300.2879 37456.3470 42411.5659 300.6119 PRESSURE: 192700 0 0 0 0 0 0 0 0 0 GPRESSURE: 192700 0 0 0 0 0 0 0 0 0 PRESSAVG: 192700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192700 0 0 0 0 0 0 0 0 0 ENERGY: 192700 1817.6108 4849.9154 3578.8904 2337.3951 -37.4559 -1117.1714 0.0000 26086.4287 4941.9024 42457.5155 301.8789 37515.6131 42501.5001 299.9944 PRESSURE: 192800 0 0 0 0 0 0 0 0 0 GPRESSURE: 192800 0 0 0 0 0 0 0 0 0 PRESSAVG: 192800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192800 0 0 0 0 0 0 0 0 0 ENERGY: 192800 1766.7260 4714.5648 3611.9135 2416.1641 -36.8064 -1075.5495 0.0000 26099.9889 4860.2503 42357.2517 296.8911 37497.0013 42395.5084 299.7343 PRESSURE: 192900 0 0 0 0 0 0 0 0 0 GPRESSURE: 192900 0 0 0 0 0 0 0 0 0 PRESSAVG: 192900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192900 0 0 0 0 0 0 0 0 0 ENERGY: 192900 1791.6454 4770.8519 3559.8282 2393.2547 -37.5639 -1162.9202 0.0000 26115.6088 4926.0288 42356.7337 300.9093 37430.7049 42393.1693 298.6012 TMD 193000 Domain: 1 0.0388913 0.797193 TMD 193000 Domain: 2 0.0388913 0.529867 TMD 193000 Domain: 3 0.0388913 1.0116 PRESSURE: 193000 0 0 0 0 0 0 0 0 0 GPRESSURE: 193000 0 0 0 0 0 0 0 0 0 PRESSAVG: 193000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193000 0 0 0 0 0 0 0 0 0 TIMING: 193000 CPU: 2525.43, 0.0130778/step Wall: 2542.7, 0.0131697/step, 0.0329243 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 1779.5691 4671.4909 3594.7621 2437.8060 -38.0781 -1079.8269 0.0000 26104.3070 4874.6524 42344.6824 297.7709 37470.0300 42386.5217 298.7116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 1795.5654 4719.4432 3557.0914 2440.4665 -38.6594 -1111.2026 0.0000 26100.0232 4874.3461 42337.0739 297.7522 37462.7278 42379.9771 298.1851 PRESSURE: 193200 0 0 0 0 0 0 0 0 0 GPRESSURE: 193200 0 0 0 0 0 0 0 0 0 PRESSAVG: 193200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193200 0 0 0 0 0 0 0 0 0 ENERGY: 193200 1813.3327 4748.4456 3578.7365 2413.8514 -38.7030 -1088.6362 0.0000 26115.8921 4863.2065 42406.1256 297.0717 37542.9190 42445.6599 298.5864 PRESSURE: 193300 0 0 0 0 0 0 0 0 0 GPRESSURE: 193300 0 0 0 0 0 0 0 0 0 PRESSAVG: 193300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193300 0 0 0 0 0 0 0 0 0 ENERGY: 193300 1799.7176 4739.1244 3587.1086 2417.0424 -38.1123 -1067.2595 0.0000 26105.6586 4921.9455 42465.2254 300.6598 37543.2798 42507.8658 302.6183 PRESSURE: 193400 0 0 0 0 0 0 0 0 0 GPRESSURE: 193400 0 0 0 0 0 0 0 0 0 PRESSAVG: 193400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193400 0 0 0 0 0 0 0 0 0 ENERGY: 193400 1807.6001 4828.5755 3571.3938 2380.5799 -37.7612 -1150.8521 0.0000 26103.4681 4907.9044 42410.9086 299.8021 37503.0042 42453.4092 302.4792 PRESSURE: 193500 0 0 0 0 0 0 0 0 0 GPRESSURE: 193500 0 0 0 0 0 0 0 0 0 PRESSAVG: 193500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193500 0 0 0 0 0 0 0 0 0 ENERGY: 193500 1779.6157 4766.9910 3596.6373 2378.4819 -36.8471 -1098.4897 0.0000 26070.9069 4942.4670 42399.7630 301.9134 37457.2960 42446.7459 300.3700 PRESSURE: 193600 0 0 0 0 0 0 0 0 0 GPRESSURE: 193600 0 0 0 0 0 0 0 0 0 PRESSAVG: 193600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193600 0 0 0 0 0 0 0 0 0 ENERGY: 193600 1784.3921 4753.2458 3584.4624 2416.9038 -37.5146 -1097.5925 0.0000 26078.8484 4919.9224 42402.6677 300.5362 37482.7453 42444.0656 300.4773 PRESSURE: 193700 0 0 0 0 0 0 0 0 0 GPRESSURE: 193700 0 0 0 0 0 0 0 0 0 PRESSAVG: 193700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193700 0 0 0 0 0 0 0 0 0 ENERGY: 193700 1809.8853 4775.3982 3606.7322 2399.0281 -39.0372 -1131.5128 0.0000 26074.1169 4914.2029 42408.8135 300.1869 37494.6106 42449.5699 300.5673 PRESSURE: 193800 0 0 0 0 0 0 0 0 0 GPRESSURE: 193800 0 0 0 0 0 0 0 0 0 PRESSAVG: 193800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193800 0 0 0 0 0 0 0 0 0 ENERGY: 193800 1785.9171 4696.6699 3638.7378 2425.4735 -38.4742 -1115.5221 0.0000 26065.4919 4953.4427 42411.7365 302.5838 37458.2938 42452.1610 300.2493 PRESSURE: 193900 0 0 0 0 0 0 0 0 0 GPRESSURE: 193900 0 0 0 0 0 0 0 0 0 PRESSAVG: 193900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193900 0 0 0 0 0 0 0 0 0 ENERGY: 193900 1830.5285 4811.3277 3624.1845 2346.5984 -37.4786 -1106.2576 0.0000 26059.3193 4858.3137 42386.5359 296.7728 37528.2222 42421.0476 298.8947 TMD 194000 Domain: 1 0.0333354 0.796481 TMD 194000 Domain: 2 0.0333354 0.501239 TMD 194000 Domain: 3 0.0333354 1.05203 PRESSURE: 194000 0 0 0 0 0 0 0 0 0 GPRESSURE: 194000 0 0 0 0 0 0 0 0 0 PRESSAVG: 194000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194000 0 0 0 0 0 0 0 0 0 TIMING: 194000 CPU: 2538.47, 0.0130367/step Wall: 2555.83, 0.0131272/step, 0.0291716 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 1776.6283 4794.9510 3585.6479 2402.3738 -37.5783 -1133.4819 0.0000 26055.8385 4924.3255 42368.7047 300.8052 37444.3792 42407.8755 299.1146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 1805.9388 4777.7019 3607.9737 2402.2190 -38.4122 -1101.8079 0.0000 26052.1388 4932.4885 42438.2405 301.3039 37505.7519 42478.1346 301.4598 PRESSURE: 194200 0 0 0 0 0 0 0 0 0 GPRESSURE: 194200 0 0 0 0 0 0 0 0 0 PRESSAVG: 194200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194200 0 0 0 0 0 0 0 0 0 ENERGY: 194200 1811.1205 4804.4589 3619.7081 2420.6749 -37.3115 -1066.6918 0.0000 26037.1271 4861.3326 42450.4189 296.9573 37589.0862 42483.1995 301.3288 PRESSURE: 194300 0 0 0 0 0 0 0 0 0 GPRESSURE: 194300 0 0 0 0 0 0 0 0 0 PRESSAVG: 194300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194300 0 0 0 0 0 0 0 0 0 ENERGY: 194300 1793.7210 4786.4896 3602.7023 2397.5444 -36.6838 -1084.3592 0.0000 26046.0870 4972.9942 42478.4956 303.7782 37505.5014 42514.6894 304.2638 PRESSURE: 194400 0 0 0 0 0 0 0 0 0 GPRESSURE: 194400 0 0 0 0 0 0 0 0 0 PRESSAVG: 194400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194400 0 0 0 0 0 0 0 0 0 ENERGY: 194400 1767.2678 4781.4052 3582.7301 2400.9017 -36.4050 -1125.1064 0.0000 26077.5967 4954.8911 42403.2811 302.6723 37448.3900 42445.2420 302.4932 PRESSURE: 194500 0 0 0 0 0 0 0 0 0 GPRESSURE: 194500 0 0 0 0 0 0 0 0 0 PRESSAVG: 194500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194500 0 0 0 0 0 0 0 0 0 ENERGY: 194500 1790.4412 4698.4940 3551.4520 2438.2767 -36.1290 -1085.7235 0.0000 26081.1263 4841.1568 42279.0945 295.7248 37437.9377 42319.6866 298.3245 PRESSURE: 194600 0 0 0 0 0 0 0 0 0 GPRESSURE: 194600 0 0 0 0 0 0 0 0 0 PRESSAVG: 194600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194600 0 0 0 0 0 0 0 0 0 ENERGY: 194600 1765.3948 4780.3656 3595.2547 2356.9550 -36.1096 -1070.5154 0.0000 26047.9869 4831.9574 42271.2894 295.1629 37439.3320 42310.3466 296.4056 PRESSURE: 194700 0 0 0 0 0 0 0 0 0 GPRESSURE: 194700 0 0 0 0 0 0 0 0 0 PRESSAVG: 194700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194700 0 0 0 0 0 0 0 0 0 ENERGY: 194700 1800.4999 4684.2309 3635.5371 2426.5775 -36.9010 -1108.5211 0.0000 26048.7017 4924.5898 42374.7150 300.8214 37450.1251 42414.8559 298.6493 PRESSURE: 194800 0 0 0 0 0 0 0 0 0 GPRESSURE: 194800 0 0 0 0 0 0 0 0 0 PRESSAVG: 194800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194800 0 0 0 0 0 0 0 0 0 ENERGY: 194800 1773.2268 4796.2014 3586.9893 2364.2890 -38.0680 -1072.5627 0.0000 26038.7079 4896.0468 42344.8305 299.0778 37448.7837 42382.3810 298.9271 PRESSURE: 194900 0 0 0 0 0 0 0 0 0 GPRESSURE: 194900 0 0 0 0 0 0 0 0 0 PRESSAVG: 194900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194900 0 0 0 0 0 0 0 0 0 ENERGY: 194900 1785.1676 4769.8482 3581.5594 2450.3089 -37.4263 -1103.7505 0.0000 26030.7284 4902.0697 42378.5054 299.4457 37476.4357 42420.7253 300.6421 TMD 195000 Domain: 1 0.0277795 0.801535 TMD 195000 Domain: 2 0.0277795 0.54297 TMD 195000 Domain: 3 0.0277795 1.08297 PRESSURE: 195000 0 0 0 0 0 0 0 0 0 GPRESSURE: 195000 0 0 0 0 0 0 0 0 0 PRESSAVG: 195000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195000 0 0 0 0 0 0 0 0 0 TIMING: 195000 CPU: 2551.5, 0.0130283/step Wall: 2568.95, 0.0131198/step, 0.0255107 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 1786.5367 4827.8950 3584.1694 2400.0819 -37.5657 -1127.8432 0.0000 26057.7219 4881.7947 42372.7907 298.2072 37490.9960 42414.8380 300.2042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 1778.0713 4763.4445 3624.2246 2437.4611 -37.3219 -1106.3744 0.0000 26028.6557 4868.8200 42356.9810 297.4146 37488.1609 42399.5373 299.5024 PRESSURE: 195200 0 0 0 0 0 0 0 0 0 GPRESSURE: 195200 0 0 0 0 0 0 0 0 0 PRESSAVG: 195200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195200 0 0 0 0 0 0 0 0 0 ENERGY: 195200 1796.7744 4736.4452 3582.6232 2409.1987 -37.0429 -1116.4723 0.0000 26039.9071 4861.6647 42273.0982 296.9775 37411.4334 42311.0984 298.3352 PRESSURE: 195300 0 0 0 0 0 0 0 0 0 GPRESSURE: 195300 0 0 0 0 0 0 0 0 0 PRESSAVG: 195300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195300 0 0 0 0 0 0 0 0 0 ENERGY: 195300 1777.1225 4758.2743 3579.3450 2400.1310 -36.2815 -1090.0757 0.0000 26016.4689 4870.2982 42275.2828 297.5049 37404.9846 42315.5242 298.0401 PRESSURE: 195400 0 0 0 0 0 0 0 0 0 GPRESSURE: 195400 0 0 0 0 0 0 0 0 0 PRESSAVG: 195400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195400 0 0 0 0 0 0 0 0 0 ENERGY: 195400 1748.0247 4722.8656 3572.1875 2414.2953 -36.4083 -1131.8292 0.0000 26029.5113 5009.5438 42328.1907 306.0108 37318.6469 42368.1715 298.5129 PRESSURE: 195500 0 0 0 0 0 0 0 0 0 GPRESSURE: 195500 0 0 0 0 0 0 0 0 0 PRESSAVG: 195500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195500 0 0 0 0 0 0 0 0 0 ENERGY: 195500 1750.3604 4773.5063 3603.2862 2420.6076 -36.5752 -1080.3181 0.0000 26040.3001 4887.6122 42358.7795 298.5626 37471.1673 42399.1417 300.4951 PRESSURE: 195600 0 0 0 0 0 0 0 0 0 GPRESSURE: 195600 0 0 0 0 0 0 0 0 0 PRESSAVG: 195600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195600 0 0 0 0 0 0 0 0 0 ENERGY: 195600 1738.2563 4832.8095 3583.3434 2400.0954 -36.4258 -1097.1719 0.0000 26045.8703 4904.1925 42370.9698 299.5754 37466.7772 42413.8509 299.4838 PRESSURE: 195700 0 0 0 0 0 0 0 0 0 GPRESSURE: 195700 0 0 0 0 0 0 0 0 0 PRESSAVG: 195700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195700 0 0 0 0 0 0 0 0 0 ENERGY: 195700 1757.8027 4695.8964 3562.5414 2443.6320 -37.0064 -1072.3497 0.0000 26042.0792 4945.8805 42338.4762 302.1219 37392.5957 42383.2525 299.7923 PRESSURE: 195800 0 0 0 0 0 0 0 0 0 GPRESSURE: 195800 0 0 0 0 0 0 0 0 0 PRESSAVG: 195800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195800 0 0 0 0 0 0 0 0 0 ENERGY: 195800 1809.0642 4816.3049 3569.7068 2373.6379 -35.8451 -1106.5107 0.0000 26045.2594 4828.8317 42300.4492 294.9719 37471.6175 42334.9180 296.9710 PRESSURE: 195900 0 0 0 0 0 0 0 0 0 GPRESSURE: 195900 0 0 0 0 0 0 0 0 0 PRESSAVG: 195900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195900 0 0 0 0 0 0 0 0 0 ENERGY: 195900 1761.6738 4760.5685 3605.1297 2341.5775 -37.3800 -1122.9135 0.0000 26071.5791 4910.4559 42290.6911 299.9580 37380.2352 42332.9160 298.3059 TMD 196000 Domain: 1 0.0222236 0.784457 TMD 196000 Domain: 2 0.0222236 0.556697 TMD 196000 Domain: 3 0.0222236 1.06352 PRESSURE: 196000 0 0 0 0 0 0 0 0 0 GPRESSURE: 196000 0 0 0 0 0 0 0 0 0 PRESSAVG: 196000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196000 0 0 0 0 0 0 0 0 0 TIMING: 196000 CPU: 2564.55, 0.0130491/step Wall: 2582.09, 0.0131395/step, 0.0218992 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 1762.9369 4788.6240 3540.8739 2409.5939 -37.6735 -1097.7069 0.0000 26065.6612 4850.3881 42282.6976 296.2887 37432.3095 42318.0289 297.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 1785.2047 4764.7713 3598.5818 2347.0450 -37.5814 -1066.1433 0.0000 26062.9775 4862.6596 42317.5152 297.0383 37454.8556 42355.8478 296.2300 PRESSURE: 196200 0 0 0 0 0 0 0 0 0 GPRESSURE: 196200 0 0 0 0 0 0 0 0 0 PRESSAVG: 196200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196200 0 0 0 0 0 0 0 0 0 ENERGY: 196200 1745.5558 4735.8198 3542.0967 2429.4065 -37.9252 -1105.0034 0.0000 26081.2719 4902.3401 42293.5621 299.4622 37391.2220 42331.3777 296.8687 LDB: ============= START OF LOAD BALANCING ============== 2586.11 LDB: ============== END OF LOAD BALANCING =============== 2586.11 LDB: =============== DONE WITH MIGRATION ================ 2586.11 PRESSURE: 196300 0 0 0 0 0 0 0 0 0 GPRESSURE: 196300 0 0 0 0 0 0 0 0 0 PRESSAVG: 196300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196300 0 0 0 0 0 0 0 0 0 ENERGY: 196300 1789.4726 4822.3660 3550.3127 2356.4695 -39.3518 -1106.7092 0.0000 26093.3786 4864.5533 42330.4917 297.1540 37465.9384 42371.8661 297.3758 LDB: ============= START OF LOAD BALANCING ============== 2587.44 LDB: ============== END OF LOAD BALANCING =============== 2587.44 LDB: =============== DONE WITH MIGRATION ================ 2587.44 PRESSURE: 196400 0 0 0 0 0 0 0 0 0 GPRESSURE: 196400 0 0 0 0 0 0 0 0 0 PRESSAVG: 196400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196400 0 0 0 0 0 0 0 0 0 ENERGY: 196400 1779.7999 4817.1008 3555.5284 2359.8321 -39.5326 -1092.7092 0.0000 26081.1885 4897.7858 42358.9937 299.1840 37461.2079 42401.0933 298.2904 PRESSURE: 196500 0 0 0 0 0 0 0 0 0 GPRESSURE: 196500 0 0 0 0 0 0 0 0 0 PRESSAVG: 196500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196500 0 0 0 0 0 0 0 0 0 ENERGY: 196500 1811.6855 4725.3046 3600.2927 2396.9302 -38.7464 -1084.2062 0.0000 26088.0402 4880.4948 42379.7955 298.1278 37499.3008 42420.8954 299.0137 PRESSURE: 196600 0 0 0 0 0 0 0 0 0 GPRESSURE: 196600 0 0 0 0 0 0 0 0 0 PRESSAVG: 196600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196600 0 0 0 0 0 0 0 0 0 ENERGY: 196600 1789.6958 4771.9065 3616.4536 2404.8681 -38.6981 -1103.2671 0.0000 26067.6902 4928.0912 42436.7402 301.0352 37508.6490 42476.0269 300.6797 PRESSURE: 196700 0 0 0 0 0 0 0 0 0 GPRESSURE: 196700 0 0 0 0 0 0 0 0 0 PRESSAVG: 196700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196700 0 0 0 0 0 0 0 0 0 ENERGY: 196700 1833.5601 4786.9253 3618.3879 2402.9469 -38.1169 -1081.5211 0.0000 26053.5356 4839.5080 42415.2258 295.6241 37575.7178 42455.2891 301.1295 PRESSURE: 196800 0 0 0 0 0 0 0 0 0 GPRESSURE: 196800 0 0 0 0 0 0 0 0 0 PRESSAVG: 196800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196800 0 0 0 0 0 0 0 0 0 ENERGY: 196800 1753.2239 4801.5712 3597.8611 2318.1834 -37.4568 -1095.4535 0.0000 26064.7531 4907.5598 42310.2422 299.7811 37402.6823 42347.9520 299.4580 PRESSURE: 196900 0 0 0 0 0 0 0 0 0 GPRESSURE: 196900 0 0 0 0 0 0 0 0 0 PRESSAVG: 196900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196900 0 0 0 0 0 0 0 0 0 ENERGY: 196900 1807.7071 4753.0120 3596.3066 2423.2753 -37.9263 -1124.8651 0.0000 26061.3259 4858.2957 42337.1311 296.7717 37478.8354 42377.4861 297.8491 TMD 197000 Domain: 1 0.0166677 0.779254 TMD 197000 Domain: 2 0.0166677 0.522783 TMD 197000 Domain: 3 0.0166677 1.04215 PRESSURE: 197000 0 0 0 0 0 0 0 0 0 GPRESSURE: 197000 0 0 0 0 0 0 0 0 0 PRESSAVG: 197000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197000 0 0 0 0 0 0 0 0 0 TIMING: 197000 CPU: 2577.6, 0.0130538/step Wall: 2595.23, 0.013144/step, 0.0182556 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 1780.9421 4850.1889 3550.8789 2388.3525 -38.3571 -1085.5339 0.0000 26072.5279 4860.6932 42379.6926 296.9182 37518.9994 42415.4824 298.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 1761.7148 4779.3448 3593.0169 2396.4998 -36.6332 -1063.2104 0.0000 26058.5950 4900.5797 42389.9074 299.3547 37489.3277 42426.3543 298.4952 PRESSURE: 197200 0 0 0 0 0 0 0 0 0 GPRESSURE: 197200 0 0 0 0 0 0 0 0 0 PRESSAVG: 197200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197200 0 0 0 0 0 0 0 0 0 ENERGY: 197200 1716.6770 4818.2871 3576.9864 2369.4203 -37.3632 -1072.8756 0.0000 26069.8773 4881.0908 42322.1001 298.1642 37441.0093 42360.8452 298.1276 PRESSURE: 197300 0 0 0 0 0 0 0 0 0 GPRESSURE: 197300 0 0 0 0 0 0 0 0 0 PRESSAVG: 197300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197300 0 0 0 0 0 0 0 0 0 ENERGY: 197300 1773.9471 4823.6746 3585.7338 2335.2289 -37.8529 -1071.5004 0.0000 26090.0448 4848.7127 42347.9886 296.1864 37499.2759 42387.4185 298.6864 PRESSURE: 197400 0 0 0 0 0 0 0 0 0 GPRESSURE: 197400 0 0 0 0 0 0 0 0 0 PRESSAVG: 197400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197400 0 0 0 0 0 0 0 0 0 ENERGY: 197400 1798.3472 4847.1523 3593.9827 2385.3163 -36.5013 -1121.1377 0.0000 26063.1270 4859.9423 42390.2288 296.8723 37530.2865 42428.0203 298.0527 PRESSURE: 197500 0 0 0 0 0 0 0 0 0 GPRESSURE: 197500 0 0 0 0 0 0 0 0 0 PRESSAVG: 197500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197500 0 0 0 0 0 0 0 0 0 ENERGY: 197500 1796.0709 4777.2535 3582.0755 2410.0251 -37.8097 -1085.8783 0.0000 26043.9510 4852.5169 42338.2049 296.4187 37485.6880 42376.0570 298.2936 PRESSURE: 197600 0 0 0 0 0 0 0 0 0 GPRESSURE: 197600 0 0 0 0 0 0 0 0 0 PRESSAVG: 197600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197600 0 0 0 0 0 0 0 0 0 ENERGY: 197600 1791.0354 4769.4256 3619.3064 2402.1449 -38.3829 -1062.1616 0.0000 26041.2412 4837.7823 42360.3912 295.5187 37522.6089 42396.2625 298.4283 PRESSURE: 197700 0 0 0 0 0 0 0 0 0 GPRESSURE: 197700 0 0 0 0 0 0 0 0 0 PRESSAVG: 197700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197700 0 0 0 0 0 0 0 0 0 ENERGY: 197700 1829.6524 4834.9643 3599.0752 2370.8657 -37.1521 -1052.3309 0.0000 26046.3149 4846.0454 42437.4348 296.0234 37591.3894 42475.8662 299.5421 PRESSURE: 197800 0 0 0 0 0 0 0 0 0 GPRESSURE: 197800 0 0 0 0 0 0 0 0 0 PRESSAVG: 197800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197800 0 0 0 0 0 0 0 0 0 ENERGY: 197800 1785.4872 4824.5822 3589.2037 2411.4343 -37.8921 -1131.0276 0.0000 26082.8053 4920.1660 42444.7590 300.5511 37524.5930 42484.3715 301.5296 PRESSURE: 197900 0 0 0 0 0 0 0 0 0 GPRESSURE: 197900 0 0 0 0 0 0 0 0 0 PRESSAVG: 197900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197900 0 0 0 0 0 0 0 0 0 ENERGY: 197900 1782.0191 4910.7665 3597.9015 2358.0627 -39.1535 -1110.8844 0.0000 26084.4172 4882.1746 42465.3036 298.2304 37583.1290 42503.4009 302.4621 TMD 198000 Domain: 1 0.0111118 0.779348 TMD 198000 Domain: 2 0.0111118 0.538238 TMD 198000 Domain: 3 0.0111118 1.01611 PRESSURE: 198000 0 0 0 0 0 0 0 0 0 GPRESSURE: 198000 0 0 0 0 0 0 0 0 0 PRESSAVG: 198000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198000 0 0 0 0 0 0 0 0 0 TIMING: 198000 CPU: 2590.64, 0.0130406/step Wall: 2608.36, 0.0131322/step, 0.0145913 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 1810.4528 4784.9262 3587.8994 2359.8930 -38.5721 -1110.2984 0.0000 26101.7972 4911.9495 42408.0476 300.0492 37496.0981 42449.9807 299.7091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 1793.8254 4744.9044 3577.0425 2455.0690 -38.6393 -1118.0290 0.0000 26093.9588 4980.4134 42488.5452 304.2314 37508.1318 42531.9813 301.9064 PRESSURE: 198200 0 0 0 0 0 0 0 0 0 GPRESSURE: 198200 0 0 0 0 0 0 0 0 0 PRESSAVG: 198200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198200 0 0 0 0 0 0 0 0 0 ENERGY: 198200 1755.6342 4792.8970 3594.3981 2395.4603 -38.0595 -1074.6718 0.0000 26097.5695 4959.5492 42482.7769 302.9569 37523.2277 42524.3913 300.7873 PRESSURE: 198300 0 0 0 0 0 0 0 0 0 GPRESSURE: 198300 0 0 0 0 0 0 0 0 0 PRESSAVG: 198300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198300 0 0 0 0 0 0 0 0 0 ENERGY: 198300 1798.6738 4815.2413 3575.1846 2408.0030 -37.8700 -1120.0360 0.0000 26109.1428 4887.8205 42436.1599 298.5753 37548.3395 42473.7457 301.6912 PRESSURE: 198400 0 0 0 0 0 0 0 0 0 GPRESSURE: 198400 0 0 0 0 0 0 0 0 0 PRESSAVG: 198400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198400 0 0 0 0 0 0 0 0 0 ENERGY: 198400 1804.6842 4711.8239 3600.3809 2464.4420 -39.1375 -1031.0356 0.0000 26083.4824 4899.0645 42493.7049 299.2621 37594.6403 42532.3123 299.7477 PRESSURE: 198500 0 0 0 0 0 0 0 0 0 GPRESSURE: 198500 0 0 0 0 0 0 0 0 0 PRESSAVG: 198500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198500 0 0 0 0 0 0 0 0 0 ENERGY: 198500 1789.2820 4836.9011 3592.7276 2327.0821 -39.5706 -1138.8182 0.0000 26092.8898 4914.0370 42374.5309 300.1767 37460.4938 42413.8508 300.2813 PRESSURE: 198600 0 0 0 0 0 0 0 0 0 GPRESSURE: 198600 0 0 0 0 0 0 0 0 0 PRESSAVG: 198600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198600 0 0 0 0 0 0 0 0 0 ENERGY: 198600 1810.0216 4724.0367 3607.3190 2384.7482 -39.8979 -1112.2294 0.0000 26083.0810 4884.6206 42341.6998 298.3798 37457.0792 42380.6355 297.8151 PRESSURE: 198700 0 0 0 0 0 0 0 0 0 GPRESSURE: 198700 0 0 0 0 0 0 0 0 0 PRESSAVG: 198700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198700 0 0 0 0 0 0 0 0 0 ENERGY: 198700 1777.8408 4779.3899 3567.8694 2378.0944 -39.2944 -1039.2493 0.0000 26070.1430 4890.4667 42385.2605 298.7369 37494.7938 42425.5561 298.3689 PRESSURE: 198800 0 0 0 0 0 0 0 0 0 GPRESSURE: 198800 0 0 0 0 0 0 0 0 0 PRESSAVG: 198800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198800 0 0 0 0 0 0 0 0 0 ENERGY: 198800 1771.5398 4842.8174 3578.4251 2376.0844 -39.1307 -1104.5251 0.0000 26084.7467 4848.3130 42358.2705 296.1619 37509.9575 42395.1821 298.8353 PRESSURE: 198900 0 0 0 0 0 0 0 0 0 GPRESSURE: 198900 0 0 0 0 0 0 0 0 0 PRESSAVG: 198900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198900 0 0 0 0 0 0 0 0 0 ENERGY: 198900 1833.9310 4731.3765 3576.8931 2402.7112 -39.7427 -1094.4701 0.0000 26054.9779 4810.0473 42275.7240 293.8245 37465.6768 42316.0525 297.0042 TMD 199000 Domain: 1 0.00555591 0.780244 TMD 199000 Domain: 2 0.00555591 0.503006 TMD 199000 Domain: 3 0.00555591 1.07053 PRESSURE: 199000 0 0 0 0 0 0 0 0 0 GPRESSURE: 199000 0 0 0 0 0 0 0 0 0 PRESSAVG: 199000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199000 0 0 0 0 0 0 0 0 0 TIMING: 199000 CPU: 2603.69, 0.0130555/step Wall: 2621.51, 0.0131455/step, 0.0109545 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 1770.1490 4727.0284 3584.8106 2415.4777 -39.2875 -1061.3288 0.0000 26041.6321 4911.3915 42349.8730 300.0151 37438.4815 42382.2707 297.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 1753.4237 4713.9547 3601.8035 2420.6831 -39.6638 -1072.4590 0.0000 26036.9368 4914.7920 42329.4711 300.2229 37414.6790 42372.4643 298.4492 PRESSURE: 199200 0 0 0 0 0 0 0 0 0 GPRESSURE: 199200 0 0 0 0 0 0 0 0 0 PRESSAVG: 199200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199200 0 0 0 0 0 0 0 0 0 ENERGY: 199200 1763.6393 4866.7588 3594.2413 2298.1025 -39.7015 -1062.9787 0.0000 26057.2382 4860.3882 42337.6882 296.8996 37477.3000 42378.7057 297.2971 PRESSURE: 199300 0 0 0 0 0 0 0 0 0 GPRESSURE: 199300 0 0 0 0 0 0 0 0 0 PRESSAVG: 199300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199300 0 0 0 0 0 0 0 0 0 ENERGY: 199300 1803.2690 4725.2380 3599.3311 2424.8711 -39.2038 -1100.5469 0.0000 26072.8363 4848.2952 42334.0902 296.1609 37485.7950 42371.0548 297.6739 PRESSURE: 199400 0 0 0 0 0 0 0 0 0 GPRESSURE: 199400 0 0 0 0 0 0 0 0 0 PRESSAVG: 199400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199400 0 0 0 0 0 0 0 0 0 ENERGY: 199400 1751.7486 4789.1085 3538.9257 2412.3582 -38.7890 -1086.7242 0.0000 26057.3956 4891.6005 42315.6239 298.8062 37424.0234 42360.2560 298.0559 PRESSURE: 199500 0 0 0 0 0 0 0 0 0 GPRESSURE: 199500 0 0 0 0 0 0 0 0 0 PRESSAVG: 199500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199500 0 0 0 0 0 0 0 0 0 ENERGY: 199500 1776.8772 4792.1243 3579.2475 2361.0480 -38.0957 -1049.4621 0.0000 26070.1575 4891.9968 42383.8933 298.8304 37491.8966 42426.2769 298.0121 PRESSURE: 199600 0 0 0 0 0 0 0 0 0 GPRESSURE: 199600 0 0 0 0 0 0 0 0 0 PRESSAVG: 199600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199600 0 0 0 0 0 0 0 0 0 ENERGY: 199600 1822.5007 4720.3074 3599.7081 2372.1232 -38.2502 -1084.0224 0.0000 26078.4393 4980.5729 42451.3790 304.2411 37470.8060 42496.6767 299.5708 PRESSURE: 199700 0 0 0 0 0 0 0 0 0 GPRESSURE: 199700 0 0 0 0 0 0 0 0 0 PRESSAVG: 199700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199700 0 0 0 0 0 0 0 0 0 ENERGY: 199700 1779.0863 4789.0493 3600.2552 2375.0937 -38.1640 -1073.7353 0.0000 26078.7447 4945.5506 42455.8805 302.1018 37510.3299 42494.6832 302.5362 PRESSURE: 199800 0 0 0 0 0 0 0 0 0 GPRESSURE: 199800 0 0 0 0 0 0 0 0 0 PRESSAVG: 199800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199800 0 0 0 0 0 0 0 0 0 ENERGY: 199800 1767.3270 4776.9610 3595.1565 2386.1537 -38.6906 -1051.5900 0.0000 26057.5997 4976.8805 42469.7977 304.0156 37492.9172 42508.2692 301.4226 PRESSURE: 199900 0 0 0 0 0 0 0 0 0 GPRESSURE: 199900 0 0 0 0 0 0 0 0 0 PRESSAVG: 199900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199900 0 0 0 0 0 0 0 0 0 ENERGY: 199900 1811.4405 4728.1748 3634.7680 2375.5637 -38.8819 -1075.7948 0.0000 26060.9527 4938.3227 42434.5457 301.6602 37496.2230 42476.8500 301.5478 PRESSURE: 200000 0 0 0 0 0 0 0 0 0 GPRESSURE: 200000 0 0 0 0 0 0 0 0 0 PRESSAVG: 200000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200000 0 0 0 0 0 0 0 0 0 TIMING: 200000 CPU: 2616.76, 0.0130602/step Wall: 2634.67, 0.0131578/step, 0.00730986 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 1782.8778 4819.6746 3613.3049 2378.0303 -39.5050 -1072.9970 0.0000 26045.1617 4934.5557 42461.1028 301.4301 37526.5471 42504.9113 301.9485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 1811.3413 4752.7505 3622.2561 2372.5740 -39.8607 -1036.9736 0.0000 26031.4450 4921.2915 42434.8241 300.6199 37513.5326 42471.1113 301.7294 PRESSURE: 200200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200200 0 0 0 0 0 0 0 0 0 ENERGY: 200200 1790.7939 4778.9459 3589.6504 2385.4835 -39.9043 -1061.1004 0.0000 25981.3310 4970.5673 42395.7673 303.6299 37425.2000 42434.4380 302.8450 LDB: ============= START OF LOAD BALANCING ============== 2638.65 LDB: ============== END OF LOAD BALANCING =============== 2638.65 LDB: =============== DONE WITH MIGRATION ================ 2638.65 PRESSURE: 200300 0 0 0 0 0 0 0 0 0 GPRESSURE: 200300 0 0 0 0 0 0 0 0 0 PRESSAVG: 200300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200300 0 0 0 0 0 0 0 0 0 ENERGY: 200300 1818.7254 4750.1901 3590.7235 2386.2901 -39.8846 -1126.6294 0.0000 25943.3661 4998.3841 42321.1653 305.3291 37322.7812 42362.4284 303.7162 LDB: ============= START OF LOAD BALANCING ============== 2639.97 LDB: ============== END OF LOAD BALANCING =============== 2639.97 LDB: =============== DONE WITH MIGRATION ================ 2639.97 PRESSURE: 200400 0 0 0 0 0 0 0 0 0 GPRESSURE: 200400 0 0 0 0 0 0 0 0 0 PRESSAVG: 200400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200400 0 0 0 0 0 0 0 0 0 ENERGY: 200400 1779.3181 4724.7374 3613.0631 2393.6380 -37.9824 -1073.8159 0.0000 25878.8626 5019.3302 42297.1512 306.6086 37277.8210 42338.1840 305.1539 PRESSURE: 200500 0 0 0 0 0 0 0 0 0 GPRESSURE: 200500 0 0 0 0 0 0 0 0 0 PRESSAVG: 200500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200500 0 0 0 0 0 0 0 0 0 ENERGY: 200500 1809.7825 4711.7174 3595.2740 2460.0105 -38.6203 -1121.4837 0.0000 25832.0966 4947.0591 42195.8360 302.1939 37248.7768 42236.0259 303.3452 PRESSURE: 200600 0 0 0 0 0 0 0 0 0 GPRESSURE: 200600 0 0 0 0 0 0 0 0 0 PRESSAVG: 200600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200600 0 0 0 0 0 0 0 0 0 ENERGY: 200600 1835.7761 4817.0476 3585.5120 2357.3118 -37.2738 -1129.5595 0.0000 25771.0246 4935.1735 42135.0124 301.4679 37199.8389 42175.8084 303.2241 PRESSURE: 200700 0 0 0 0 0 0 0 0 0 GPRESSURE: 200700 0 0 0 0 0 0 0 0 0 PRESSAVG: 200700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200700 0 0 0 0 0 0 0 0 0 ENERGY: 200700 1826.1322 4688.3904 3604.8264 2448.3812 -37.8636 -1078.8531 0.0000 25746.5499 4888.4720 42086.0354 298.6151 37197.5633 42127.0573 301.8107 PRESSURE: 200800 0 0 0 0 0 0 0 0 0 GPRESSURE: 200800 0 0 0 0 0 0 0 0 0 PRESSAVG: 200800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200800 0 0 0 0 0 0 0 0 0 ENERGY: 200800 1822.6488 4608.6779 3599.6656 2436.0916 -38.1166 -1064.8036 0.0000 25723.7992 4895.7882 41983.7511 299.0620 37087.9630 42027.9665 299.2498 PRESSURE: 200900 0 0 0 0 0 0 0 0 0 GPRESSURE: 200900 0 0 0 0 0 0 0 0 0 PRESSAVG: 200900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200900 0 0 0 0 0 0 0 0 0 ENERGY: 200900 1787.4087 4720.7073 3595.1034 2409.8125 -37.8088 -1082.4993 0.0000 25730.6166 4911.4724 42034.8129 300.0201 37123.3404 42079.7721 299.2997 PRESSURE: 201000 0 0 0 0 0 0 0 0 0 GPRESSURE: 201000 0 0 0 0 0 0 0 0 0 PRESSAVG: 201000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201000 0 0 0 0 0 0 0 0 0 TIMING: 201000 CPU: 2629.66, 0.0129047/step Wall: 2647.66, 0.0129967/step, 0.00361019 hours remaining, 93.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 1827.8352 4679.7025 3600.9397 2408.1570 -36.4042 -1057.3686 0.0000 25701.7580 4888.6746 42013.2941 298.6275 37124.6195 42050.7787 300.6349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 1794.2948 4755.9011 3592.5285 2416.6266 -35.4175 -1061.0883 0.0000 25684.1022 4873.7219 42020.6692 297.7141 37146.9474 42060.3690 299.9297 PRESSURE: 201200 0 0 0 0 0 0 0 0 0 GPRESSURE: 201200 0 0 0 0 0 0 0 0 0 PRESSAVG: 201200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201200 0 0 0 0 0 0 0 0 0 ENERGY: 201200 1796.5360 4813.1833 3596.6176 2322.8134 -35.3245 -1048.8746 0.0000 25690.3501 4923.0720 42058.3733 300.7286 37135.3013 42098.4043 301.0055 PRESSURE: 201300 0 0 0 0 0 0 0 0 0 GPRESSURE: 201300 0 0 0 0 0 0 0 0 0 PRESSAVG: 201300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201300 0 0 0 0 0 0 0 0 0 ENERGY: 201300 1770.1431 4771.4163 3608.7992 2378.3649 -36.5256 -1114.3602 0.0000 25698.1944 4929.5471 42005.5792 301.1242 37076.0321 42044.0585 301.3035 PRESSURE: 201400 0 0 0 0 0 0 0 0 0 GPRESSURE: 201400 0 0 0 0 0 0 0 0 0 PRESSAVG: 201400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201400 0 0 0 0 0 0 0 0 0 ENERGY: 201400 1819.4225 4739.5026 3579.0528 2356.3502 -37.4863 -1032.6191 0.0000 25643.3910 4942.3523 42009.9661 301.9064 37067.6138 42045.9402 302.3441 PRESSURE: 201500 0 0 0 0 0 0 0 0 0 GPRESSURE: 201500 0 0 0 0 0 0 0 0 0 PRESSAVG: 201500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201500 0 0 0 0 0 0 0 0 0 ENERGY: 201500 1834.1046 4751.0527 3585.9020 2371.8326 -38.3780 -1072.0319 0.0000 25652.0120 4874.2550 41958.7490 297.7466 37084.4940 42002.3442 299.3121 PRESSURE: 201600 0 0 0 0 0 0 0 0 0 GPRESSURE: 201600 0 0 0 0 0 0 0 0 0 PRESSAVG: 201600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201600 0 0 0 0 0 0 0 0 0 ENERGY: 201600 1798.3589 4805.9991 3602.7865 2324.9227 -37.0038 -1139.2132 0.0000 25648.2782 4950.4979 41954.6263 302.4040 37004.1284 41997.7465 299.6837 PRESSURE: 201700 0 0 0 0 0 0 0 0 0 GPRESSURE: 201700 0 0 0 0 0 0 0 0 0 PRESSAVG: 201700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201700 0 0 0 0 0 0 0 0 0 ENERGY: 201700 1810.0005 4661.2146 3614.2564 2379.2101 -37.1609 -1065.5722 0.0000 25626.0053 4911.0351 41898.9888 299.9934 36987.9537 41942.5876 300.7304 PRESSURE: 201800 0 0 0 0 0 0 0 0 0 GPRESSURE: 201800 0 0 0 0 0 0 0 0 0 PRESSAVG: 201800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201800 0 0 0 0 0 0 0 0 0 ENERGY: 201800 1817.7050 4751.2515 3604.6200 2343.7964 -36.8569 -1088.4449 0.0000 25643.2086 4882.9953 41918.2750 298.2805 37035.2797 41955.4307 298.5387 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 1811.4066 4811.4898 3607.6587 2319.0659 -37.1926 -1060.1298 0.0000 25606.7623 4878.0842 41937.1451 297.9805 37059.0609 41982.0053 300.0166 PRESSURE: 202000 0 0 0 0 0 0 0 0 0 GPRESSURE: 202000 0 0 0 0 0 0 0 0 0 PRESSAVG: 202000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202000 0 0 0 0 0 0 0 0 0 TIMING: 202000 CPU: 2642.57, 0.012908/step Wall: 2660.66, 0.0129974/step, 0 hours remaining, 93.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 1774.7853 4696.2414 3571.4497 2437.0114 -36.3957 -1105.6352 0.0000 25619.1416 4913.5943 41870.1927 300.1497 36956.5984 41912.0228 299.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE domain-step1.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 202000 WRITING COORDINATES TO OUTPUT FILE AT STEP 202000 CLOSING COORDINATE DCD FILE domain-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 202000 ==================================================== WallClock: 2660.782227 CPUTime: 2642.688477 Memory: 93.578125 MB [Partition 0][Node 0] End of program