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-1-21 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00329393 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_5693197/adk-step2.namd Info: Changed directory to /scratch/xiaogenz/job_5693197 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: VELOCITY FILE adk-step1.restart.vel 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 adk-step2.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 adk-step2 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step2.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_5693197/Situs_model1_match_MD_flex-grid.dx Info: Scale 0.3 0.3 0.3 Info: File /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_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: 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 1631176888 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES adk-step1.restart.coor 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: 0.0724687 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex-extrabonds-chaira.txt Info: READ 3 EXTRA BONDS Info: READ 3 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 362 EXTRA DIHEDRALS Info: READ 664 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_5693197/Situs_model1_match_MD_flex_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.0056574 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4898 ATOMS Info: 4952 BONDS Info: 8916 ANGLES Info: 13436 DIHEDRALS Info: 1536 IMPROPERS Info: 316 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 14694 DEGREES OF FREEDOM Info: 2485 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2485 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 35388.7 amu Info: TOTAL CHARGE = -7 e Info: ***************************** Info: Reading from binary file adk-step1.restart.coor Info: Info: Entering startup at 0.140883 s, 65.9844 MB of memory in use Info: Startup phase 0 took 7.7806e-05 s, 65.9844 MB of memory in use Info: ADDED 26721 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00367297 s, 66.4844 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 0.000347906 s, 66.8125 MB of memory in use Info: Startup phase 3 took 1.7753e-05 s, 66.8125 MB of memory in use Info: Startup phase 4 took 1.4227e-05 s, 66.8125 MB of memory in use Info: Startup phase 5 took 1.1642e-05 s, 66.8125 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -52.5099 -33.6741 -46.1951 -3.96656 27.2163 5.64264 Info: ADJUSTED ATOMS MINMAX IS -45.066 -21.0518 -36.1301 -13.6434 23.2326 -1.66454 Info: PATCH GRID IS 3 BY 4 BY 3 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file adk-step1.restart.vel Info: REMOVING COM VELOCITY -0.0601664 -0.0416501 -0.0550399 Info: LARGEST PATCH (1) HAS 322 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 0.00254345 s, 67.7422 MB of memory in use Info: Startup phase 7 took 3.6569e-05 s, 67.7422 MB of memory in use Info: Startup phase 8 took 1.2534e-05 s, 67.7422 MB of memory in use Info: Startup phase 9 took 1.2574e-05 s, 67.7422 MB of memory in use Info: Startup phase 10 took 1.1391e-05 s, 67.7422 MB of memory in use Info: Startup phase 11 took 1.2293e-05 s, 67.7422 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.0326e-05 s, 67.7422 MB of memory in use Info: CREATING 484 COMPUTE OBJECTS Info: Startup phase 13 took 0.00104755 s, 68.918 MB of memory in use Info: Startup phase 14 took 2.9286e-05 s, 68.918 MB of memory in use Info: Startup phase 15 took 8.9819e-05 s, 73.4336 MB of memory in use Info: Finished startup at 0.148861 s, 73.4336 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 2915.9313 3472.6576 3258.1079 336.0843 -36.6623 -516.0423 0.0000 6069.9247 0.0000 15500.0013 0.0000 15500.0013 15500.0013 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.30308e+06 TO 7303.08 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 2295.3699 2889.0965 3817.6266 357.8312 -36.9768 -682.1153 0.0000 6075.3403 0.0000 14716.1723 0.0000 14716.1723 14716.1723 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 6890.7123 3665.8168 6764.0436 756.6148 -37.3382 -725.7405 0.0000 6082.8483 0.0000 23396.9571 0.0000 23396.9571 23396.9571 0.0000 LINE MINIMIZER BRACKET: DX 0.000761682 0.000761682 DU -783.829 8680.78 DUDX -7.30308e+06 5.22186e+06 1.75218e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 1919.7307 2967.3843 3286.7422 302.5011 -36.8398 -629.0754 0.0000 6072.8230 0.0000 13883.2662 0.0000 13883.2662 13883.2662 0.0000 LINE MINIMIZER BRACKET: DX 0.000443538 0.000318144 DU -1616.74 832.906 DUDX -7.30308e+06 8280.81 5.22186e+06 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 1939.6912 2997.1464 3246.4172 300.0384 -36.8213 -619.8989 0.0000 6072.5012 0.0000 13899.0740 0.0000 13899.0740 13899.0740 0.0000 LINE MINIMIZER BRACKET: DX 4.43538e-05 0.000318144 DU -15.8078 832.906 DUDX -721183 8280.81 5.22186e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 1920.9302 2970.1529 3282.3366 302.1968 -36.8379 -628.1780 0.0000 6072.7905 0.0000 13883.3912 0.0000 13883.3912 13883.3912 0.0000 LINE MINIMIZER BRACKET: DX 4.43538e-06 0.000318144 DU -0.124961 832.906 DUDX -64639.6 8280.81 5.22186e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 1919.8580 2967.6965 3286.2377 302.4659 -36.8396 -628.9737 0.0000 6072.8193 0.0000 13883.2641 0.0000 13883.2641 13883.2641 0.0000 LINE MINIMIZER BRACKET: DX 3.93162e-06 5.0376e-07 DU -0.127063 0.00210246 DUDX -64639.6 -1.01797 8280.81 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.35964e+06 TO 3359.64 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 1693.1868 2812.2299 3270.1094 282.3356 -36.9122 -528.7428 0.0000 6073.7017 0.0000 13565.9085 0.0000 13565.9085 13565.9085 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 1588.9395 2721.1762 4206.2512 354.5127 -36.9898 -378.4309 0.0000 6074.8237 0.0000 14530.2826 0.0000 14530.2826 14530.2826 0.0000 LINE MINIMIZER BRACKET: DX 0.000296585 0.000296585 DU -317.356 964.374 DUDX -3.35964e+06 1.17149e+06 5.23326e+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 1740.7725 2846.8209 3176.3380 278.4802 -36.8927 -559.1983 0.0000 6073.4484 0.0000 13519.7690 0.0000 13519.7690 13519.7690 0.0000 LINE MINIMIZER BRACKET: DX 0.000219083 7.75022e-05 DU -363.495 46.1394 DUDX -3.35964e+06 14933.4 1.17149e+06 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 1755.7248 2857.3815 3162.1398 278.5513 -36.8873 -567.2269 0.0000 6073.3797 0.0000 13523.0628 0.0000 13523.0628 13523.0628 0.0000 LINE MINIMIZER BRACKET: DX 2.19083e-05 7.75022e-05 DU -3.29383 46.1394 DUDX -315849 14933.4 1.17149e+06 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 1742.2380 2847.8615 3174.6718 278.4642 -36.8922 -560.0124 0.0000 6073.4415 0.0000 13519.7725 0.0000 13519.7725 13519.7725 0.0000 LINE MINIMIZER BRACKET: DX 2.19083e-06 7.75022e-05 DU -0.003458 46.1394 DUDX -18083.9 14933.4 1.17149e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.62223e+06 TO 1622.23 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1740.7907 2707.5424 3308.1405 275.4161 -36.9509 -647.2316 0.0000 6074.7535 0.0000 13422.4606 0.0000 13422.4606 13422.4606 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 1803.4771 2613.3578 4221.9609 323.1986 -37.0126 -719.6399 0.0000 6076.2380 0.0000 14281.5799 0.0000 14281.5799 14281.5799 0.0000 LINE MINIMIZER BRACKET: DX 0.000369148 0.000369148 DU -97.3118 859.119 DUDX -1.62223e+06 1.09637e+06 3.43267e+06 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 1733.8366 2758.7486 3154.2380 270.0625 -36.9268 -613.9780 0.0000 6074.2035 0.0000 13340.1844 0.0000 13340.1844 13340.1844 0.0000 LINE MINIMIZER BRACKET: DX 0.000220351 0.000148797 DU -179.588 82.2763 DUDX -1.62223e+06 2537.82 1.09637e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 1733.6732 2766.9462 3142.9477 270.0156 -36.9233 -608.8410 0.0000 6074.1244 0.0000 13341.9429 0.0000 13341.9429 13341.9429 0.0000 LINE MINIMIZER BRACKET: DX 2.20351e-05 0.000148797 DU -1.75849 82.2763 DUDX -162171 2537.82 1.09637e+06 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 1733.8103 2759.5613 3152.9742 270.0490 -36.9265 -613.4668 0.0000 6074.1955 0.0000 13340.1969 0.0000 13340.1969 13340.1969 0.0000 LINE MINIMIZER BRACKET: DX 2.20351e-06 0.000148797 DU -0.0125408 82.2763 DUDX -13924.8 2537.82 1.09637e+06 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 1733.8324 2758.8738 3154.0412 270.0603 -36.9268 -613.8992 0.0000 6074.2022 0.0000 13340.1839 0.0000 13340.1839 13340.1839 0.0000 LINE MINIMIZER BRACKET: DX 1.86373e-06 3.39776e-07 DU -0.0129762 0.000435403 DUDX -13924.8 -0.463298 2537.82 LINE MINIMIZER REDUCING GRADIENT FROM 1.36441e+06 TO 1364.41 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1666.2645 2491.0133 3113.4333 246.1205 -37.0465 -666.3676 0.0000 6076.8879 0.0000 12890.3055 0.0000 12890.3055 12890.3055 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 1704.5683 2314.5539 3129.0657 235.1462 -37.1655 -710.9879 0.0000 6079.7186 0.0000 12714.8992 0.0000 12714.8992 12714.8992 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.619192 LDB: ============== END OF LOAD BALANCING =============== 0.619269 LDB: =============== DONE WITH MIGRATION ================ 0.619348 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 1849.5290 2229.8148 3194.8002 236.8542 -37.2838 -748.0929 0.0000 6082.6928 0.0000 12808.3142 0.0000 12808.3142 12808.3142 0.0000 LINE MINIMIZER BRACKET: DX 0.000431418 0.000431418 DU -175.406 93.415 DUDX -722709 -92874.1 524262 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1719.4851 2295.9771 3135.9009 234.6014 -37.1833 -717.0288 0.0000 6080.1558 0.0000 12711.9082 0.0000 12711.9082 12711.9082 0.0000 LINE MINIMIZER BRACKET: DX 6.47494e-05 0.000366668 DU -2.99104 96.406 DUDX -92874.1 437.584 524262 LINE MINIMIZER REDUCING GRADIENT FROM 1.7935e+06 TO 1793.5 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 1616.9277 2156.4304 3127.4912 226.0366 -37.3510 -628.9113 0.0000 6083.7705 0.0000 12544.3941 0.0000 12544.3941 12544.3941 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 1608.9380 2129.5317 3668.2170 265.4604 -37.5198 -495.8758 0.0000 6087.6454 0.0000 13226.3968 0.0000 13226.3968 13226.3968 0.0000 LINE MINIMIZER BRACKET: DX 0.000333304 0.000333304 DU -167.514 682.003 DUDX -1.7935e+06 791102 3.25582e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 1638.4592 2187.2048 3069.6313 223.4097 -37.2996 -660.1532 0.0000 6082.6375 0.0000 12503.8898 0.0000 12503.8898 12503.8898 0.0000 LINE MINIMIZER BRACKET: DX 0.000231395 0.000101909 DU -208.018 40.5043 DUDX -1.7935e+06 2405.89 791102 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 1644.5617 2195.6516 3063.8518 223.4528 -37.2880 -666.6956 0.0000 6082.3837 0.0000 12505.9180 0.0000 12505.9180 12505.9180 0.0000 LINE MINIMIZER BRACKET: DX 2.31395e-05 0.000101909 DU -2.02823 40.5043 DUDX -177763 2405.89 791102 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 1639.0493 2188.0252 3068.9299 223.4033 -37.2985 -660.8164 0.0000 6082.6121 0.0000 12503.9050 0.0000 12503.9050 12503.9050 0.0000 LINE MINIMIZER BRACKET: DX 2.31395e-06 0.000101909 DU -0.015263 40.5043 DUDX -15596.3 2405.89 791102 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1638.5378 2187.3141 3069.5360 223.4087 -37.2995 -660.2419 0.0000 6082.6341 0.0000 12503.8894 0.0000 12503.8894 12503.8894 0.0000 LINE MINIMIZER BRACKET: DX 2.00473e-06 3.09216e-07 DU -0.0156155 0.000352563 DUDX -15596.3 0.442643 2405.89 LINE MINIMIZER REDUCING GRADIENT FROM 881982 TO 881.982 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 1576.1862 2016.8795 3133.1117 221.3727 -37.4333 -662.2387 0.0000 6087.9917 0.0000 12335.8697 0.0000 12335.8697 12335.8697 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 1860.3583 2050.3174 3531.2460 257.4254 -37.5662 -632.7954 0.0000 6093.7606 0.0000 13122.7462 0.0000 13122.7462 13122.7462 0.0000 LINE MINIMIZER BRACKET: DX 0.00073466 0.00073466 DU -168.02 786.876 DUDX -881982 424738 1.71186e+06 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 1558.5061 2049.9131 3074.9055 217.8323 -37.3899 -664.8814 0.0000 6086.2048 0.0000 12285.0905 0.0000 12285.0905 12285.0905 0.0000 LINE MINIMIZER BRACKET: DX 0.000495895 0.000238765 DU -218.799 50.7792 DUDX -881982 262.33 424738 LINE MINIMIZER REDUCING GRADIENT FROM 940685 TO 940.685 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 1795.5047 1942.0049 3181.0381 231.5815 -37.4282 -836.8437 0.0000 6092.7730 0.0000 12368.6303 0.0000 12368.6303 12368.6303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000724278 DU 0 83.5398 DUDX -940685 -940685 1.14231e+06 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 1617.6027 1968.8994 3036.3468 214.5300 -37.4068 -753.5952 0.0000 6089.0539 0.0000 12135.4308 0.0000 12135.4308 12135.4308 0.0000 LINE MINIMIZER BRACKET: DX 0.000322585 0.000401693 DU -149.66 233.2 DUDX -940685 8414.2 1.14231e+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 1608.3466 1974.6264 3033.8544 214.1678 -37.4051 -745.6852 0.0000 6088.7635 0.0000 12136.6684 0.0000 12136.6684 12136.6684 0.0000 LINE MINIMIZER BRACKET: DX 3.22585e-05 0.000401693 DU -1.23765 233.2 DUDX -85201.7 8414.2 1.14231e+06 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 1616.6435 1969.4483 3036.0348 214.4869 -37.4066 -752.8132 0.0000 6089.0248 0.0000 12135.4187 0.0000 12135.4187 12135.4187 0.0000 LINE MINIMIZER BRACKET: DX 2.90327e-05 3.22585e-06 DU -1.24973 0.0120764 DUDX -85201.7 -932.624 8414.2 LINE MINIMIZER REDUCING GRADIENT FROM 526373 TO 526.373 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 1541.0575 1887.0901 3142.0118 212.7398 -37.3376 -661.4545 0.0000 6093.5860 0.0000 12177.6930 0.0000 12177.6930 12177.6930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000835352 DU 0 42.2743 DUDX -526373 -526373 622268 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 1544.2122 1911.2434 3033.6599 208.7668 -37.3753 -716.0229 0.0000 6091.0585 0.0000 12035.5425 0.0000 12035.5425 12035.5425 0.0000 LINE MINIMIZER BRACKET: DX 0.000381042 0.00045431 DU -99.8762 142.151 DUDX -526373 1468.41 622268 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 1548.5950 1915.5074 3030.0093 208.9629 -37.3784 -720.0598 0.0000 6090.8515 0.0000 12036.4879 0.0000 12036.4879 12036.4879 0.0000 LINE MINIMIZER BRACKET: DX 3.81042e-05 0.00045431 DU -0.94536 142.151 DUDX -51098.6 1468.41 622268 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 1544.6218 1911.6542 3033.2563 208.7827 -37.3756 -716.4303 0.0000 6091.0378 0.0000 12035.5469 0.0000 12035.5469 12035.5469 0.0000 LINE MINIMIZER BRACKET: DX 3.81042e-06 0.00045431 DU -0.00441628 142.151 DUDX -3785.53 1468.41 622268 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 1544.3260 1911.3578 3033.5463 208.7711 -37.3754 -716.1368 0.0000 6091.0527 0.0000 12035.5417 0.0000 12035.5417 12035.5417 0.0000 LINE MINIMIZER BRACKET: DX 2.74564e-06 1.06479e-06 DU -0.00521738 0.000801105 DUDX -3785.53 0.3087 1468.41 LINE MINIMIZER REDUCING GRADIENT FROM 486881 TO 486.881 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 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: 40 1619.7814 1853.9342 3196.7194 223.7903 -37.3134 -712.6415 0.0000 6096.2097 0.0000 12240.4802 0.0000 12240.4802 12240.4802 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000916138 DU 0 204.938 DUDX -486881 -486881 904595 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 1535.0441 1868.4250 3015.7206 206.7919 -37.3548 -720.3775 0.0000 6092.7614 0.0000 11961.0106 0.0000 11961.0106 11961.0106 0.0000 LINE MINIMIZER BRACKET: DX 0.000313864 0.000602274 DU -74.5311 279.47 DUDX -486881 9546.36 904595 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 1534.3281 1871.6333 3013.8438 206.6472 -37.3569 -720.2050 0.0000 6092.5878 0.0000 11961.4782 0.0000 11961.4782 11961.4782 0.0000 LINE MINIMIZER BRACKET: DX 3.13864e-05 0.000602274 DU -0.4676 279.47 DUDX -39375.5 9546.36 904595 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 1534.8756 1869.0324 3015.2916 206.7577 -37.3552 -720.3483 0.0000 6092.7275 0.0000 11960.9814 0.0000 11960.9814 11960.9814 0.0000 LINE MINIMIZER BRACKET: DX 2.52577e-05 6.12868e-06 DU -0.496851 0.0292508 DUDX -39375.5 9.77974 9546.36 LINE MINIMIZER REDUCING GRADIENT FROM 395416 TO 395.416 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1795.6401 1837.1469 3226.0471 231.1758 -37.3604 -901.5464 0.0000 6101.0056 0.0000 12252.1087 0.0000 12252.1087 12252.1087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141755 DU 0 291.127 DUDX -395416 -395416 801130 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 1574.2787 1818.1301 3004.7870 204.4376 -37.3582 -790.3889 0.0000 6095.3413 0.0000 11869.2276 0.0000 11869.2276 11869.2276 0.0000 LINE MINIMIZER BRACKET: DX 0.000466488 0.000951063 DU -91.7538 382.881 DUDX -395416 1552.11 801130 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 1568.2899 1821.4370 3002.2918 204.2138 -37.3580 -783.8716 0.0000 6095.0750 0.0000 11870.0779 0.0000 11870.0779 11870.0779 0.0000 LINE MINIMIZER BRACKET: DX 4.66488e-05 0.000951063 DU -0.850314 382.881 DUDX -38012.1 1552.11 801130 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 1573.6594 1818.4430 3004.5021 204.4107 -37.3582 -789.7419 0.0000 6095.3146 0.0000 11869.2296 0.0000 11869.2296 11869.2296 0.0000 LINE MINIMIZER BRACKET: DX 4.66488e-06 0.000951063 DU -0.00199077 382.881 DUDX -2403.11 1552.11 801130 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 1574.0353 1818.2523 3004.6743 204.4269 -37.3582 -790.1353 0.0000 6095.3308 0.0000 11869.2262 0.0000 11869.2262 11869.2262 0.0000 LINE MINIMIZER BRACKET: DX 2.83545e-06 1.82944e-06 DU -0.00341102 0.00142026 DUDX -2403.11 1.01516 1552.11 LINE MINIMIZER REDUCING GRADIENT FROM 398155 TO 398.155 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 1552.4558 1806.2771 3183.3797 209.8540 -37.3098 -630.1387 0.0000 6103.3977 0.0000 12187.9157 0.0000 12187.9157 12187.9157 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110776 DU 0 318.69 DUDX -398155 -398155 970694 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 1523.1773 1785.8289 2991.7900 198.7708 -37.3445 -754.6127 0.0000 6097.5923 0.0000 11805.2021 0.0000 11805.2021 11805.2021 0.0000 LINE MINIMIZER BRACKET: DX 0.000321545 0.000786213 DU -64.0241 382.714 DUDX -398155 275.047 970694 LINE MINIMIZER REDUCING GRADIENT FROM 224773 TO 224.773 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 1558.5247 1804.4154 3460.0136 256.5184 -37.3053 -719.7239 0.0000 6106.2356 0.0000 12428.6785 0.0000 12428.6785 12428.6785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179279 DU 0 623.476 DUDX -224773 -224773 911994 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 1504.5981 1767.6333 2985.3070 199.5526 -37.3370 -753.0239 0.0000 6099.2175 0.0000 11765.9477 0.0000 11765.9477 11765.9477 0.0000 LINE MINIMIZER BRACKET: DX 0.000351914 0.00144088 DU -39.2545 662.731 DUDX -224773 1765.23 911994 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 1505.8951 1768.9737 2983.7556 199.2424 -37.3378 -753.2981 0.0000 6099.0534 0.0000 11766.2842 0.0000 11766.2842 11766.2842 0.0000 LINE MINIMIZER BRACKET: DX 3.51914e-05 0.00144088 DU -0.336575 662.731 DUDX -20894.7 1765.23 911994 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 1504.7222 1767.7625 2985.1299 199.5193 -37.3371 -753.0524 0.0000 6099.2010 0.0000 11765.9454 0.0000 11765.9454 11765.9454 0.0000 LINE MINIMIZER BRACKET: DX 3.16723e-05 3.51914e-06 DU -0.338802 0.00222728 DUDX -20894.7 -500.428 1765.23 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 1504.6947 1767.7339 2985.1686 199.5266 -37.3371 -753.0461 0.0000 6099.2046 0.0000 11765.9452 0.0000 11765.9452 11765.9452 0.0000 LINE MINIMIZER BRACKET: DX 7.76947e-07 2.74219e-06 DU -0.000202727 0.00243 DUDX -500.428 -0.215772 1765.23 LINE MINIMIZER REDUCING GRADIENT FROM 229822 TO 229.822 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 1680.3401 1783.6339 3104.9305 206.2229 -37.2937 -888.3075 0.0000 6106.7041 0.0000 11956.2302 0.0000 11956.2302 11956.2302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137146 DU 0 190.285 DUDX -229822 -229822 504704 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 1527.0773 1750.8480 2979.2535 196.7366 -37.3244 -801.1403 0.0000 6101.4739 0.0000 11716.9247 0.0000 11716.9247 11716.9247 0.0000 LINE MINIMIZER BRACKET: DX 0.000427589 0.000943871 DU -49.0205 239.305 DUDX -229822 520.815 504704 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 1523.5174 1751.6461 2978.0819 196.8170 -37.3257 -796.5862 0.0000 6101.2442 0.0000 11717.3948 0.0000 11717.3948 11717.3948 0.0000 LINE MINIMIZER BRACKET: DX 4.27589e-05 0.000943871 DU -0.470082 239.305 DUDX -22508.2 520.815 504704 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1526.7081 1750.9189 2979.1186 196.7427 -37.3245 -800.6873 0.0000 6101.4510 0.0000 11716.9274 0.0000 11716.9274 11716.9274 0.0000 LINE MINIMIZER BRACKET: DX 4.27589e-06 0.000943871 DU -0.00271144 239.305 DUDX -1781.9 520.815 504704 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 1526.9938 1750.8639 2979.2227 196.7379 -37.3244 -801.0382 0.0000 6101.4688 0.0000 11716.9245 0.0000 11716.9245 11716.9245 0.0000 LINE MINIMIZER BRACKET: DX 3.31179e-06 9.64098e-07 DU -0.0029508 0.000239356 DUDX -1781.9 1.61885 520.815 LINE MINIMIZER REDUCING GRADIENT FROM 235738 TO 235.738 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 1531.5336 1764.9065 3143.5600 206.8651 -37.2797 -745.7616 0.0000 6108.1560 0.0000 11971.9799 0.0000 11971.9799 11971.9799 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110189 DU 0 255.055 DUDX -235738 -235738 687984 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 1508.3659 1739.9540 2967.8190 194.2276 -37.3138 -791.6600 0.0000 6103.0989 0.0000 11684.4915 0.0000 11684.4915 11684.4915 0.0000 LINE MINIMIZER BRACKET: DX 0.000277989 0.000823901 DU -32.4329 287.488 DUDX -235738 2362.58 687984 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 1509.6280 1740.6084 2967.3058 194.3224 -37.3149 -792.7272 0.0000 6102.9341 0.0000 11684.7565 0.0000 11684.7565 11684.7565 0.0000 LINE MINIMIZER BRACKET: DX 2.77989e-05 0.000823901 DU -0.265012 287.488 DUDX -21431.8 2362.58 687984 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 1508.4861 1740.0151 2967.7512 194.2355 -37.3139 -791.7680 0.0000 6103.0824 0.0000 11684.4883 0.0000 11684.4883 11684.4883 0.0000 LINE MINIMIZER BRACKET: DX 2.5019e-05 2.77989e-06 DU -0.268276 0.00326347 DUDX -21431.8 -16.2018 2362.58 LINE MINIMIZER REDUCING GRADIENT FROM 132793 TO 132.793 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1470.5411 1761.2225 3252.4981 230.6925 -37.3469 -617.4016 0.0000 6111.6640 0.0000 12171.8697 0.0000 12171.8697 12171.8697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226229 DU 0 487.381 DUDX -132793 -132793 567475 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 1475.7029 1726.5720 2960.5073 193.9418 -37.3207 -768.5071 0.0000 6104.6391 0.0000 11655.5354 0.0000 11655.5354 11655.5354 0.0000 LINE MINIMIZER BRACKET: DX 0.000431348 0.00183094 DU -28.9528 516.334 DUDX -132793 -1279.32 567475 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1465.4282 1723.3649 2966.1852 194.8454 -37.3235 -757.3746 0.0000 6105.3113 0.0000 11660.4369 0.0000 11660.4369 11660.4369 0.0000 LINE MINIMIZER BRACKET: DX 0.000431348 0.000183094 DU -28.9528 4.90152 DUDX -132793 -1279.32 54854.3 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 1474.5779 1726.1844 2960.8401 194.0045 -37.3210 -767.4286 0.0000 6104.7060 0.0000 11655.5633 0.0000 11655.5633 11655.5633 0.0000 LINE MINIMIZER BRACKET: DX 0.000431348 1.83094e-05 DU -28.9528 0.0278608 DUDX -132793 -1279.32 4325.09 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 1475.4441 1726.4822 2960.5787 193.9556 -37.3208 -768.2615 0.0000 6104.6544 0.0000 11655.5327 0.0000 11655.5327 11655.5327 0.0000 LINE MINIMIZER BRACKET: DX 4.18131e-06 1.41281e-05 DU -0.00268018 0.030541 DUDX -1279.32 0.385445 4325.09 LINE MINIMIZER REDUCING GRADIENT FROM 165749 TO 165.749 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 1710.7493 1739.3157 3054.2141 194.8903 -37.3249 -937.3964 0.0000 6112.6371 0.0000 11837.0851 0.0000 11837.0851 11837.0851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001519 DU 0 181.552 DUDX -165749 -165749 396920 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1517.3354 1712.5913 2956.4760 189.8657 -37.3223 -826.2035 0.0000 6106.8907 0.0000 11619.6333 0.0000 11619.6333 11619.6333 0.0000 LINE MINIMIZER BRACKET: DX 0.000441289 0.00107771 DU -35.8994 217.452 DUDX -165749 2497.76 396920 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1512.1675 1713.3312 2955.7038 190.1127 -37.3222 -820.7661 0.0000 6106.6640 0.0000 11619.8909 0.0000 11619.8909 11619.8909 0.0000 LINE MINIMIZER BRACKET: DX 4.41289e-05 0.00107771 DU -0.257546 217.452 DUDX -14175.5 2497.76 396920 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1516.5471 1712.6930 2956.3436 189.9004 -37.3223 -825.3935 0.0000 6106.8567 0.0000 11619.6251 0.0000 11619.6251 11619.6251 0.0000 LINE MINIMIZER BRACKET: DX 3.75161e-05 6.61289e-06 DU -0.265798 0.0082519 DUDX -14175.5 1.4818 2497.76 LINE MINIMIZER REDUCING GRADIENT FROM 160235 TO 160.235 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1506.9612 1713.3805 3098.0815 208.8744 -37.2836 -793.0847 0.0000 6114.8246 0.0000 11811.7540 0.0000 11811.7540 11811.7540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135202 DU 0 192.129 DUDX -160235 -160235 441729 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1500.3600 1700.5128 2948.7666 189.8762 -37.3125 -820.1293 0.0000 6108.8999 0.0000 11590.9737 0.0000 11590.9737 11590.9737 0.0000 LINE MINIMIZER BRACKET: DX 0.000358275 0.00099375 DU -28.6514 220.78 DUDX -160235 424.824 441729 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1501.5375 1701.3299 2948.0458 189.7149 -37.3134 -820.7614 0.0000 6108.6934 0.0000 11591.2467 0.0000 11591.2467 11591.2467 0.0000 LINE MINIMIZER BRACKET: DX 3.58275e-05 0.00099375 DU -0.273031 220.78 DUDX -15666.4 424.824 441729 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1500.4733 1700.5905 2948.6797 189.8584 -37.3126 -820.1936 0.0000 6108.8792 0.0000 11590.9750 0.0000 11590.9750 11590.9750 0.0000 LINE MINIMIZER BRACKET: DX 3.58275e-06 0.00099375 DU -0.00134572 220.78 DUDX -1184.28 424.824 441729 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1500.3899 1700.5333 2948.7432 189.8714 -37.3125 -820.1464 0.0000 6108.8944 0.0000 11590.9735 0.0000 11590.9735 11590.9735 0.0000 LINE MINIMIZER BRACKET: DX 2.63199e-06 9.50757e-07 DU -0.00154389 0.000198167 DUDX -1184.28 -2.18351 424.824 LINE MINIMIZER REDUCING GRADIENT FROM 148336 TO 148.336 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1457.7614 1695.8921 3029.3857 204.2647 -37.2135 -731.7263 0.0000 6116.6164 0.0000 11734.9807 0.0000 11734.9807 11734.9807 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122342 DU 0 144.007 DUDX -148336 -148336 382352 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 1472.3556 1689.2483 2940.2464 190.6360 -37.2855 -800.4466 0.0000 6110.9892 0.0000 11565.7433 0.0000 11565.7433 11565.7433 0.0000 LINE MINIMIZER BRACKET: DX 0.000341067 0.000882357 DU -25.2301 169.237 DUDX -148336 361.953 382352 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1474.5990 1690.0293 2940.0011 190.4453 -37.2882 -802.5798 0.0000 6110.7777 0.0000 11565.9844 0.0000 11565.9844 11565.9844 0.0000 LINE MINIMIZER BRACKET: DX 3.41067e-05 0.000882357 DU -0.241028 169.237 DUDX -14496.1 361.953 382352 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1472.5743 1689.3230 2940.2109 190.6158 -37.2858 -800.6616 0.0000 6110.9680 0.0000 11565.7446 0.0000 11565.7446 11565.7446 0.0000 LINE MINIMIZER BRACKET: DX 3.41067e-06 0.000882357 DU -0.00129623 169.237 DUDX -1123.62 361.953 382352 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1472.4088 1689.2665 2940.2375 190.6310 -37.2855 -800.4991 0.0000 6110.9840 0.0000 11565.7432 0.0000 11565.7432 11565.7432 0.0000 LINE MINIMIZER BRACKET: DX 2.5788e-06 8.31869e-07 DU -0.00144929 0.000153068 DUDX -1123.62 -0.377907 361.953 LINE MINIMIZER REDUCING GRADIENT FROM 132903 TO 132.903 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1614.5237 1684.7137 2995.5726 192.7904 -37.1466 -918.6582 0.0000 6118.3837 0.0000 11650.1793 0.0000 11650.1793 11650.1793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120941 DU 0 84.4361 DUDX -132903 -132903 272386 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1504.2713 1678.5548 2935.2502 188.4453 -37.2406 -843.2383 0.0000 6113.3540 0.0000 11539.3966 0.0000 11539.3966 11539.3966 0.0000 LINE MINIMIZER BRACKET: DX 0.000396447 0.000812966 DU -26.3466 110.783 DUDX -132903 2.64034 272386 LINE MINIMIZER REDUCING GRADIENT FROM 109289 TO 109.289 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1507.4764 1668.8480 3006.2827 190.3993 -37.2002 -830.4250 0.0000 6120.7536 0.0000 11626.1347 0.0000 11626.1347 11626.1347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139347 DU 0 86.7381 DUDX -109289 -109289 231401 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1493.1169 1666.7890 2931.7113 186.4878 -37.2283 -841.1600 0.0000 6115.6541 0.0000 11515.3708 0.0000 11515.3708 11515.3708 0.0000 LINE MINIMIZER BRACKET: DX 0.000443907 0.000949565 DU -24.0258 110.764 DUDX -109289 783.81 231401 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1493.7220 1667.6014 2930.9406 186.5738 -37.2296 -841.4513 0.0000 6115.4217 0.0000 11515.5787 0.0000 11515.5787 11515.5787 0.0000 LINE MINIMIZER BRACKET: DX 4.43907e-05 0.000949565 DU -0.207926 110.764 DUDX -10154.7 783.81 231401 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1493.1723 1666.8666 2931.6231 186.4953 -37.2284 -841.1900 0.0000 6115.6309 0.0000 11515.3697 0.0000 11515.3697 11515.3697 0.0000 LINE MINIMIZER BRACKET: DX 3.99517e-05 4.43907e-06 DU -0.208964 0.00103823 DUDX -10154.7 -309.427 783.81 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 1493.1564 1666.8444 2931.6479 186.4932 -37.2284 -841.1815 0.0000 6115.6375 0.0000 11515.3696 0.0000 11515.3696 11515.3696 0.0000 LINE MINIMIZER BRACKET: DX 1.26407e-06 3.175e-06 DU -0.000191486 0.00122972 DUDX -309.427 1.89692 783.81 LINE MINIMIZER REDUCING GRADIENT FROM 127807 TO 127.807 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1480.0375 1654.8289 2977.7859 187.4400 -37.2216 -800.5563 0.0000 6122.7974 0.0000 11585.1118 0.0000 11585.1118 11585.1118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109258 DU 0 69.7423 DUDX -127807 -127807 253852 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1476.8887 1655.2760 2925.0405 184.3790 -37.2270 -830.1504 0.0000 6117.9725 0.0000 11492.1793 0.0000 11492.1793 11492.1793 0.0000 LINE MINIMIZER BRACKET: DX 0.000364327 0.000728251 DU -23.1903 92.9325 DUDX -127807 427.238 253852 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1477.9789 1656.0923 2924.7001 184.4809 -37.2272 -831.3647 0.0000 6117.7366 0.0000 11492.3969 0.0000 11492.3969 11492.3969 0.0000 LINE MINIMIZER BRACKET: DX 3.64327e-05 0.000728251 DU -0.217561 92.9325 DUDX -12372.2 427.238 253852 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1476.9924 1655.3542 2924.9965 184.3881 -37.2271 -830.2729 0.0000 6117.9489 0.0000 11492.1801 0.0000 11492.1801 11492.1801 0.0000 LINE MINIMIZER BRACKET: DX 3.64327e-06 0.000728251 DU -0.000779542 92.9325 DUDX -852.387 427.238 253852 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1476.9231 1655.3020 2925.0256 184.3820 -37.2271 -830.1912 0.0000 6117.9646 0.0000 11492.1791 0.0000 11492.1791 11492.1791 0.0000 LINE MINIMIZER BRACKET: DX 2.42951e-06 1.21376e-06 DU -0.00103063 0.000251089 DUDX -852.387 0.936548 427.238 LINE MINIMIZER REDUCING GRADIENT FROM 114525 TO 114.525 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1570.6059 1645.3704 2989.3861 193.3740 -37.2022 -910.9449 0.0000 6124.9211 0.0000 11575.5105 0.0000 11575.5105 11575.5105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113629 DU 0 83.3314 DUDX -114525 -114525 259911 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1496.8805 1645.9443 2919.3904 184.3875 -37.2207 -857.0016 0.0000 6120.0369 0.0000 11472.4174 0.0000 11472.4174 11472.4174 0.0000 LINE MINIMIZER BRACKET: DX 0.000346356 0.000789936 DU -19.7617 103.093 DUDX -114525 354.427 259911 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1494.5453 1646.6302 2918.9527 184.2785 -37.2213 -854.4094 0.0000 6119.8278 0.0000 11472.6037 0.0000 11472.6037 11472.6037 0.0000 LINE MINIMIZER BRACKET: DX 3.46356e-05 0.000789936 DU -0.186338 103.093 DUDX -11115.6 354.427 259911 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1496.6436 1646.0104 2919.3366 184.3755 -37.2207 -856.7433 0.0000 6120.0160 0.0000 11472.4182 0.0000 11472.4182 11472.4182 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.52943 LDB: ============== END OF LOAD BALANCING =============== 2.52949 LDB: =============== DONE WITH MIGRATION ================ 2.52966 LINE MINIMIZER BRACKET: DX 3.46356e-06 0.000789936 DU -0.00076203 103.093 DUDX -792.345 354.427 259911 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 0.0237661 s/step 0.27507 days/ns 80.75 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1496.8073 1645.9646 2919.3736 184.3838 -37.2207 -856.9219 0.0000 6120.0305 0.0000 11472.4172 0.0000 11472.4172 11472.4172 0.0000 LINE MINIMIZER BRACKET: DX 2.39506e-06 1.0685e-06 DU -0.000956249 0.000194219 DUDX -792.345 0.656076 354.427 LINE MINIMIZER REDUCING GRADIENT FROM 108270 TO 108.27 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1529.7869 1633.6132 2952.9130 190.5885 -37.1514 -881.6190 0.0000 6127.3957 0.0000 11515.5269 0.0000 11515.5269 11515.5269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115814 DU 0 43.1097 DUDX -108270 -108270 181967 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1498.7626 1634.4777 2913.7700 184.5861 -37.1961 -867.9434 0.0000 6122.7158 0.0000 11449.1726 0.0000 11449.1726 11449.1726 0.0000 LINE MINIMIZER BRACKET: DX 0.00043092 0.000727221 DU -23.2446 66.3543 DUDX -108270 245.939 181967 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1498.0173 1635.2593 2913.3591 184.4530 -37.1987 -866.9394 0.0000 6122.4443 0.0000 11449.3951 0.0000 11449.3951 11449.3951 0.0000 LINE MINIMIZER BRACKET: DX 4.3092e-05 0.000727221 DU -0.222464 66.3543 DUDX -10572.4 245.939 181967 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1498.6825 1634.5522 2913.7192 184.5717 -37.1964 -867.8440 0.0000 6122.6886 0.0000 11449.1739 0.0000 11449.1739 11449.1739 0.0000 LINE MINIMIZER BRACKET: DX 4.3092e-06 0.000727221 DU -0.00128009 66.3543 DUDX -835.637 245.939 181967 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1498.7443 1634.4945 2913.7583 184.5828 -37.1962 -867.9209 0.0000 6122.7097 0.0000 11449.1725 0.0000 11449.1725 11449.1725 0.0000 LINE MINIMIZER BRACKET: DX 3.33332e-06 9.75878e-07 DU -0.00138998 0.000109891 DUDX -835.637 1.00684 245.939 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 108958 TO 108.958 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1415.8211 1627.7630 3230.7795 199.7294 -37.1496 -736.7559 0.0000 6123.6217 0.0000 11823.8093 0.0000 11823.8093 11823.8093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140917 DU 0 374.637 DUDX -108958 -108958 643498 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1479.6590 1630.4163 2911.7448 182.6553 -37.1892 -852.2463 0.0000 6122.8337 0.0000 11437.8736 0.0000 11437.8736 11437.8736 0.0000 LINE MINIMIZER BRACKET: DX 0.000204822 0.00120435 DU -11.2989 385.936 DUDX -108958 -1233.38 643498 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1469.5564 1628.5111 2918.1389 182.1777 -37.1852 -842.5442 0.0000 6122.9080 0.0000 11441.5628 0.0000 11441.5628 11441.5628 0.0000 LINE MINIMIZER BRACKET: DX 0.000204822 0.000120435 DU -11.2989 3.6892 DUDX -108958 -1233.38 62553.3 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1478.6115 1630.2093 2912.1309 182.5857 -37.1888 -851.2926 0.0000 6122.8411 0.0000 11437.8971 0.0000 11437.8971 11437.8971 0.0000 LINE MINIMIZER BRACKET: DX 0.000204822 1.20435e-05 DU -11.2989 0.0234715 DUDX -108958 -1233.38 5129.9 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 1479.4553 1630.3759 2911.8153 182.6415 -37.1891 -852.0618 0.0000 6122.8352 0.0000 11437.8722 0.0000 11437.8722 11437.8722 0.0000 LINE MINIMIZER BRACKET: DX 2.3339e-06 9.7096e-06 DU -0.00143396 0.0249055 DUDX -1233.38 -0.527737 5129.9 LINE MINIMIZER REDUCING GRADIENT FROM 43833.8 TO 43.8338 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1669.1454 1674.9089 3142.9896 207.1089 -37.1906 -878.5216 0.0000 6125.1727 0.0000 11903.6133 0.0000 11903.6133 11903.6133 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00369135 DU 0 465.741 DUDX -43833.8 -43833.8 296521 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1478.9422 1625.4115 2911.7879 182.1536 -37.1892 -856.8147 0.0000 6123.1198 0.0000 11427.4113 0.0000 11427.4113 11427.4113 0.0000 LINE MINIMIZER BRACKET: DX 0.000475886 0.00321546 DU -10.4609 476.202 DUDX -43833.8 -115.258 296521 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1482.7755 1623.8473 2916.7526 182.4229 -37.1892 -859.7941 0.0000 6123.3149 0.0000 11432.1300 0.0000 11432.1300 11432.1300 0.0000 LINE MINIMIZER BRACKET: DX 0.000475886 0.000321546 DU -10.4609 4.7187 DUDX -43833.8 -115.258 29470 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1479.1738 1625.1901 2912.1033 182.1588 -37.1892 -857.1210 0.0000 6123.1393 0.0000 11427.4551 0.0000 11427.4551 11427.4551 0.0000 LINE MINIMIZER BRACKET: DX 0.000475886 3.21546e-05 DU -10.4609 0.0438421 DUDX -43833.8 -115.258 2841.97 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1478.9638 1625.3887 2911.8176 182.1539 -37.1892 -856.8454 0.0000 6123.1218 0.0000 11427.4114 0.0000 11427.4114 11427.4114 0.0000 LINE MINIMIZER BRACKET: DX 0.000475886 3.21546e-06 DU -10.4609 0.000104871 DUDX -43833.8 -115.258 180.451 LINE MINIMIZER REDUCING GRADIENT FROM 47204.6 TO 47.2046 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1751.2374 1726.8798 3228.6854 219.4997 -37.2487 -959.1328 0.0000 6127.2062 0.0000 12057.1270 0.0000 12057.1270 12057.1270 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404863 DU 0 629.716 DUDX -47204.6 -47204.6 356386 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1490.0739 1621.1439 2908.8728 181.9034 -37.1957 -872.0141 0.0000 6123.5618 0.0000 11416.3459 0.0000 11416.3459 11416.3459 0.0000 LINE MINIMIZER BRACKET: DX 0.000471323 0.00357731 DU -11.0655 640.781 DUDX -47204.6 241.452 356386 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1488.7178 1621.3785 2908.6941 181.8735 -37.1951 -870.5400 0.0000 6123.5174 0.0000 11416.4463 0.0000 11416.4463 11416.4463 0.0000 LINE MINIMIZER BRACKET: DX 4.71323e-05 0.00357731 DU -0.1004 640.781 DUDX -4500.86 241.452 356386 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1489.9358 1621.1655 2908.8502 181.8998 -37.1957 -871.8671 0.0000 6123.5573 0.0000 11416.3458 0.0000 11416.3458 11416.3458 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.00175 LDB: ============== END OF LOAD BALANCING =============== 3.00178 LDB: =============== DONE WITH MIGRATION ================ 3.00184 LINE MINIMIZER BRACKET: DX 4.2419e-05 4.71323e-06 DU -0.100424 2.41564e-05 DUDX -4500.86 -232.752 241.452 LINE MINIMIZER REDUCING GRADIENT FROM 48835.7 TO 48.8357 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 1455.3894 1673.9243 3122.1627 209.2646 -37.3047 -746.5755 0.0000 6127.5856 0.0000 11804.4464 0.0000 11804.4464 11804.4464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00288687 DU 0 388.101 DUDX -48835.7 -48835.7 317309 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1473.0957 1617.3232 2906.1866 182.0333 -37.2102 -858.5512 0.0000 6124.0647 0.0000 11406.9421 0.0000 11406.9421 11406.9421 0.0000 LINE MINIMIZER BRACKET: DX 0.000384626 0.00250225 DU -9.40375 397.504 DUDX -48835.7 -39.8641 317309 LINE MINIMIZER REDUCING GRADIENT FROM 47150.4 TO 47.1504 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1559.9387 1647.9606 3033.9787 190.3792 -37.3009 -883.2810 0.0000 6128.1266 0.0000 11639.8017 0.0000 11639.8017 11639.8017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255218 DU 0 232.86 DUDX -47150.4 -47150.4 227315 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1474.3107 1612.9656 2905.0877 180.9880 -37.2257 -864.0363 0.0000 6124.7230 0.0000 11396.8131 0.0000 11396.8131 11396.8131 0.0000 LINE MINIMIZER BRACKET: DX 0.000434773 0.00211741 DU -10.129 242.989 DUDX -47150.4 530.16 227315 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1473.9380 1613.2247 2904.7627 181.0471 -37.2242 -863.5115 0.0000 6124.6566 0.0000 11396.8935 0.0000 11396.8935 11396.8935 0.0000 LINE MINIMIZER BRACKET: DX 4.34773e-05 0.00211741 DU -0.0804278 242.989 DUDX -4229.48 530.16 227315 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1474.2665 1612.9925 2905.0467 180.9941 -37.2256 -863.9781 0.0000 6124.7156 0.0000 11396.8118 0.0000 11396.8118 11396.8118 0.0000 LINE MINIMIZER BRACKET: DX 3.86349e-05 4.84233e-06 DU -0.0816931 0.00126534 DUDX -4229.48 0.180975 530.16 LINE MINIMIZER REDUCING GRADIENT FROM 48557.5 TO 48.5575 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1634.2923 1665.4896 3104.5472 195.1252 -37.2927 -955.5539 0.0000 6130.0862 0.0000 11736.6940 0.0000 11736.6940 11736.6940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272088 DU 0 339.882 DUDX -48557.5 -48557.5 297260 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1484.7671 1610.9069 2903.5865 179.8006 -37.2353 -879.6311 0.0000 6125.4275 0.0000 11387.6220 0.0000 11387.6220 11387.6220 0.0000 LINE MINIMIZER BRACKET: DX 0.000380803 0.00234007 DU -9.18982 349.072 DUDX -48557.5 277.838 297260 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1483.5431 1610.9770 2903.2994 179.8733 -37.2344 -878.1098 0.0000 6125.3557 0.0000 11387.7043 0.0000 11387.7043 11387.7043 0.0000 LINE MINIMIZER BRACKET: DX 3.80803e-05 0.00234007 DU -0.0823051 349.072 DUDX -4600.44 277.838 297260 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1484.6429 1610.9125 2903.5534 179.8074 -37.2352 -879.4794 0.0000 6125.4203 0.0000 11387.6219 0.0000 11387.6219 11387.6219 0.0000 LINE MINIMIZER BRACKET: DX 3.42723e-05 3.80803e-06 DU -0.0824264 0.00012132 DUDX -4600.44 -209.901 277.838 LINE MINIMIZER REDUCING GRADIENT FROM 43610.8 TO 43.6108 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 1482.1885 1679.1959 3115.2759 204.3649 -37.2126 -753.3342 0.0000 6133.5583 0.0000 11824.0367 0.0000 11824.0367 11824.0367 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356472 DU 0 436.415 DUDX -43610.8 -43610.8 288188 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1466.9690 1607.2277 2900.7286 179.8331 -37.2332 -866.5457 0.0000 6126.4249 0.0000 11377.4043 0.0000 11377.4043 11377.4043 0.0000 LINE MINIMIZER BRACKET: DX 0.00046815 0.00309657 DU -10.2175 446.632 DUDX -43610.8 -31.5393 288188 LINE MINIMIZER REDUCING GRADIENT FROM 49792.4 TO 49.7924 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1626.7655 1674.8934 3105.7280 197.9353 -37.1151 -908.4894 0.0000 6135.6680 0.0000 11795.3858 0.0000 11795.3858 11795.3858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303927 DU 0 417.981 DUDX -49792.4 -49792.4 324031 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1471.9779 1603.6987 2897.3624 178.8133 -37.2189 -874.8559 0.0000 6127.5819 0.0000 11367.3594 0.0000 11367.3594 11367.3594 0.0000 LINE MINIMIZER BRACKET: DX 0.000403942 0.00263533 DU -10.0449 428.026 DUDX -49792.4 54.1553 324031 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1471.2544 1603.8792 2897.2750 178.8676 -37.2203 -874.0633 0.0000 6127.4652 0.0000 11367.4579 0.0000 11367.4579 11367.4579 0.0000 LINE MINIMIZER BRACKET: DX 4.03942e-05 0.00263533 DU -0.098472 428.026 DUDX -4929.65 54.1553 324031 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1471.9033 1603.7151 2897.3494 178.8182 -37.2190 -874.7770 0.0000 6127.5702 0.0000 11367.3602 0.0000 11367.3602 11367.3602 0.0000 LINE MINIMIZER BRACKET: DX 4.03942e-06 0.00263533 DU -0.000788702 428.026 DUDX -444.221 54.1553 324031 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1471.9698 1603.7005 2897.3610 178.8138 -37.2189 -874.8474 0.0000 6127.5807 0.0000 11367.3594 0.0000 11367.3594 11367.3594 0.0000 LINE MINIMIZER BRACKET: DX 3.60087e-06 4.38554e-07 DU -0.000798606 9.90413e-06 DUDX -444.221 0.0474191 54.1553 LINE MINIMIZER REDUCING GRADIENT FROM 38669.2 TO 38.6692 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1674.9592 1643.8659 3103.2811 214.2582 -37.0744 -970.4193 0.0000 6137.0861 0.0000 11765.9568 0.0000 11765.9568 11765.9568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374708 DU 0 398.597 DUDX -38669.2 -38669.2 249922 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1483.6006 1598.6858 2895.1328 179.8783 -37.2011 -891.0832 0.0000 6128.7699 0.0000 11357.7832 0.0000 11357.7832 11357.7832 0.0000 LINE MINIMIZER BRACKET: DX 0.000499489 0.00324759 DU -9.57625 408.174 DUDX -38669.2 300.559 249922 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1482.2255 1599.0441 2894.9387 179.7208 -37.2029 -889.5108 0.0000 6128.6499 0.0000 11357.8653 0.0000 11357.8653 11357.8653 0.0000 LINE MINIMIZER BRACKET: DX 4.99489e-05 0.00324759 DU -0.0821469 408.174 DUDX -3589.86 300.559 249922 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 1483.4610 1598.7202 2895.1093 179.8621 -37.2013 -890.9265 0.0000 6128.7579 0.0000 11357.7826 0.0000 11357.7826 11357.7826 0.0000 LINE MINIMIZER BRACKET: DX 4.4954e-05 4.99489e-06 DU -0.0826704 0.000523564 DUDX -3589.86 -88.4187 300.559 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1483.4929 1598.7123 2895.1146 179.8658 -37.2013 -890.9623 0.0000 6128.7607 0.0000 11357.7826 0.0000 11357.7826 11357.7826 0.0000 LINE MINIMIZER BRACKET: DX 1.14274e-06 3.85215e-06 DU -5.43187e-05 0.000577883 DUDX -88.4187 0.573374 300.559 LINE MINIMIZER REDUCING GRADIENT FROM 45647.1 TO 45.6471 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1463.4769 1626.0369 3044.7053 190.0679 -37.1267 -758.5132 0.0000 6138.2097 0.0000 11666.8568 0.0000 11666.8568 11666.8568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301663 DU 0 309.074 DUDX -45647.1 -45647.1 251134 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1464.4080 1592.9634 2892.6923 178.7462 -37.1913 -874.6328 0.0000 6130.1323 0.0000 11347.1181 0.0000 11347.1181 11347.1181 0.0000 LINE MINIMIZER BRACKET: DX 0.000464877 0.00255175 DU -10.6645 319.739 DUDX -45647.1 -209.483 251134 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1456.3976 1591.3524 2895.3119 178.5507 -37.1856 -865.0715 0.0000 6130.8984 0.0000 11350.2539 0.0000 11350.2539 11350.2539 0.0000 LINE MINIMIZER BRACKET: DX 0.000464877 0.000255175 DU -10.6645 3.13576 DUDX -45647.1 -209.483 24794.5 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1463.5282 1592.7530 2892.8282 178.7133 -37.1907 -873.6960 0.0000 6130.2085 0.0000 11347.1446 0.0000 11347.1446 11347.1446 0.0000 LINE MINIMIZER BRACKET: DX 0.000464877 2.55175e-05 DU -10.6645 0.0265262 DUDX -45647.1 -209.483 2288.87 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1464.3192 1592.9419 2892.7046 178.7428 -37.1912 -874.5393 0.0000 6130.1399 0.0000 11347.1179 0.0000 11347.1179 11347.1179 0.0000 LINE MINIMIZER BRACKET: DX 2.55175e-06 2.29658e-05 DU -0.000226995 0.0267532 DUDX -209.483 40.3312 2288.87 LINE MINIMIZER REDUCING GRADIENT FROM 51622.3 TO 51.6223 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1594.4663 1622.9668 3043.9428 196.7155 -37.1820 -937.9699 0.0000 6139.1873 0.0000 11622.1269 0.0000 11622.1269 11622.1269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246664 DU 0 275.009 DUDX -51622.3 -51622.3 272406 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1472.9875 1589.3114 2889.1853 178.4493 -37.1916 -887.0951 0.0000 6131.4907 0.0000 11337.1375 0.0000 11337.1375 11337.1375 0.0000 LINE MINIMIZER BRACKET: DX 0.000390323 0.00207632 DU -9.98038 284.989 DUDX -51622.3 456.313 272406 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1471.9198 1589.5321 2889.0655 178.4245 -37.1916 -885.8834 0.0000 6131.3542 0.0000 11337.2212 0.0000 11337.2212 11337.2212 0.0000 LINE MINIMIZER BRACKET: DX 3.90323e-05 0.00207632 DU -0.0836856 284.989 DUDX -4743.67 456.313 272406 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 1472.8787 1589.3321 2889.1686 178.4462 -37.1916 -886.9743 0.0000 6131.4770 0.0000 11337.1368 0.0000 11337.1368 11337.1368 0.0000 LINE MINIMIZER BRACKET: DX 3.51291e-05 3.90323e-06 DU -0.0844256 0.00074008 DUDX -4743.67 -63.5922 456.313 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1472.8924 1589.3295 2889.1707 178.4466 -37.1916 -886.9895 0.0000 6131.4787 0.0000 11337.1367 0.0000 11337.1367 11337.1367 0.0000 LINE MINIMIZER BRACKET: DX 4.90157e-07 3.41307e-06 DU -2.03362e-05 0.000760416 DUDX -63.5922 1.69721 456.313 LINE MINIMIZER REDUCING GRADIENT FROM 43407.6 TO 43.4076 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1608.9338 1612.0908 2998.6286 186.4765 -37.2244 -974.4862 0.0000 6140.5736 0.0000 11534.9926 0.0000 11534.9926 11534.9926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267985 DU 0 197.856 DUDX -43407.6 -43407.6 188781 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1485.3628 1585.8466 2887.0382 177.7025 -37.1994 -905.3097 0.0000 6133.0779 0.0000 11326.5188 0.0000 11326.5188 11326.5188 0.0000 LINE MINIMIZER BRACKET: DX 0.000496106 0.00218374 DU -10.618 208.474 DUDX -43407.6 547.208 188781 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1483.8570 1586.0377 2886.7797 177.7305 -37.1987 -903.5222 0.0000 6132.9162 0.0000 11326.6003 0.0000 11326.6003 11326.6003 0.0000 LINE MINIMIZER BRACKET: DX 4.96106e-05 0.00218374 DU -0.0814903 208.474 DUDX -3833.04 547.208 188781 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1485.1715 1585.8686 2887.0002 177.7054 -37.1994 -905.0869 0.0000 6133.0576 0.0000 11326.5171 0.0000 11326.5171 11326.5171 0.0000 LINE MINIMIZER BRACKET: DX 4.34121e-05 6.19857e-06 DU -0.0831976 0.00170731 DUDX -3833.04 0.114965 547.208 LINE MINIMIZER REDUCING GRADIENT FROM 56405.7 TO 56.4057 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1436.5712 1599.1444 2951.1022 184.7947 -37.2606 -816.3916 0.0000 6142.4794 0.0000 11460.4397 0.0000 11460.4397 11460.4397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019153 DU 0 133.923 DUDX -56405.7 -56405.7 197138 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1463.8857 1581.6317 2882.2448 177.2251 -37.2151 -888.4678 0.0000 6135.0703 0.0000 11314.3747 0.0000 11314.3747 11314.3747 0.0000 LINE MINIMIZER BRACKET: DX 0.000427593 0.00148771 DU -12.1424 146.065 DUDX -56405.7 -318.858 197138 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1457.8767 1581.1278 2883.1530 177.3366 -37.2203 -882.2716 0.0000 6135.7829 0.0000 11315.7850 0.0000 11315.7850 11315.7850 0.0000 LINE MINIMIZER BRACKET: DX 0.000427593 0.000148771 DU -12.1424 1.41034 DUDX -56405.7 -318.858 19285.9 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1463.2523 1581.5587 2882.2759 177.2298 -37.2156 -887.8579 0.0000 6135.1413 0.0000 11314.3845 0.0000 11314.3845 11314.3845 0.0000 LINE MINIMIZER BRACKET: DX 0.000427593 1.48771e-05 DU -12.1424 0.0098524 DUDX -56405.7 -318.858 1639.69 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 1463.7823 1581.6195 2882.2489 177.2258 -37.2152 -888.3688 0.0000 6135.0819 0.0000 11314.3743 0.0000 11314.3743 11314.3743 0.0000 LINE MINIMIZER BRACKET: DX 2.41751e-06 1.24596e-05 DU -0.000389291 0.0102417 DUDX -318.858 -0.626163 1639.69 LINE MINIMIZER REDUCING GRADIENT FROM 55691.8 TO 55.6918 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1536.0081 1590.5330 2956.8894 187.8883 -37.2119 -942.5980 0.0000 6145.0848 0.0000 11436.5938 0.0000 11436.5938 11436.5938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179273 DU 0 122.22 DUDX -55691.8 -55691.8 190811 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1471.0725 1577.4852 2879.1194 177.6779 -37.2164 -902.1764 0.0000 6137.2465 0.0000 11303.2085 0.0000 11303.2085 11303.2085 0.0000 LINE MINIMIZER BRACKET: DX 0.000403013 0.00138971 DU -11.1657 133.385 DUDX -55691.8 261.63 190811 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1470.1116 1577.7389 2878.9053 177.5818 -37.2163 -900.8385 0.0000 6137.0278 0.0000 11303.3106 0.0000 11303.3106 11303.3106 0.0000 LINE MINIMIZER BRACKET: DX 4.03013e-05 0.00138971 DU -0.102092 133.385 DUDX -5327.75 261.63 190811 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1470.9741 1577.5090 2879.0927 177.6677 -37.2164 -902.0431 0.0000 6137.2246 0.0000 11303.2086 0.0000 11303.2086 11303.2086 0.0000 LINE MINIMIZER BRACKET: DX 4.03013e-06 0.00138971 DU -7.88711e-05 133.385 DUDX -297.223 261.63 190811 LINE MINIMIZER REDUCING GRADIENT FROM 57074.7 TO 57.0747 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1557.7467 1593.7871 2931.2299 179.3373 -37.1917 -971.3563 0.0000 6147.1917 0.0000 11400.7447 0.0000 11400.7447 11400.7447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165311 DU 0 97.5361 DUDX -57074.7 -57074.7 175106 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1482.9651 1575.8345 2874.9418 176.1907 -37.2120 -920.6953 0.0000 6139.5915 0.0000 11291.6164 0.0000 11291.6164 11291.6164 0.0000 LINE MINIMIZER BRACKET: DX 0.000406416 0.00124669 DU -11.5922 109.128 DUDX -57074.7 20.2747 175106 LINE MINIMIZER REDUCING GRADIENT FROM 53191.4 TO 53.1914 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1415.0175 1581.5903 2917.7730 179.5417 -37.1826 -838.2124 0.0000 6149.5499 0.0000 11368.0774 0.0000 11368.0774 11368.0774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171905 DU 0 76.461 DUDX -53191.4 -53191.4 142360 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1455.6745 1571.9519 2872.3965 175.4570 -37.2059 -901.3452 0.0000 6142.2145 0.0000 11279.1433 0.0000 11279.1433 11279.1433 0.0000 LINE MINIMIZER BRACKET: DX 0.000468101 0.00125095 DU -12.4731 88.9341 DUDX -53191.4 -81.6308 142360 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1449.4912 1571.6043 2873.5287 175.4695 -37.2040 -895.7944 0.0000 6142.9267 0.0000 11280.0221 0.0000 11280.0221 11280.0221 0.0000 LINE MINIMIZER BRACKET: DX 0.000468101 0.000125095 DU -12.4731 0.878776 DUDX -53191.4 -81.6308 14133.2 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 1455.0351 1571.9040 2872.4754 175.4543 -37.2057 -900.7975 0.0000 6142.2855 0.0000 11279.1511 0.0000 11279.1511 11279.1511 0.0000 LINE MINIMIZER BRACKET: DX 0.000468101 1.25095e-05 DU -12.4731 0.00787277 DUDX -53191.4 -81.6308 1339.39 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1455.6103 1571.9470 2872.4041 175.4567 -37.2059 -901.2905 0.0000 6142.2216 0.0000 11279.1433 0.0000 11279.1433 11279.1433 0.0000 LINE MINIMIZER BRACKET: DX 1.25095e-06 1.12586e-05 DU -7.53614e-06 0.0078803 DUDX -81.6308 60.4666 1339.39 LINE MINIMIZER REDUCING GRADIENT FROM 58993 TO 58.993 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1540.1084 1581.6199 2910.6348 178.8073 -37.2087 -976.3151 0.0000 6152.7255 0.0000 11350.3720 0.0000 11350.3720 11350.3720 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157998 DU 0 71.2288 DUDX -58993 -58993 149252 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1469.9232 1569.1904 2868.6276 174.7656 -37.2087 -924.4757 0.0000 6145.1013 0.0000 11265.9236 0.0000 11265.9236 11265.9236 0.0000 LINE MINIMIZER BRACKET: DX 0.000447793 0.00113219 DU -13.2196 84.4484 DUDX -58993 -38.1367 149252 LINE MINIMIZER REDUCING GRADIENT FROM 55364.3 TO 55.3643 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1509.4239 1578.3122 2935.5740 184.9140 -37.1881 -958.0451 0.0000 6156.9580 0.0000 11369.9489 0.0000 11369.9489 11369.9489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177234 DU 0 104.025 DUDX -55364.3 -55364.3 171767 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1471.9759 1565.8791 2864.5638 175.1215 -37.2059 -934.1182 0.0000 6147.8783 0.0000 11254.0946 0.0000 11254.0946 11254.0946 0.0000 LINE MINIMIZER BRACKET: DX 0.000430149 0.00134219 DU -11.829 115.854 DUDX -55364.3 314.801 171767 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1471.5551 1566.0514 2864.3752 175.0248 -37.2063 -933.1973 0.0000 6147.5977 0.0000 11254.2005 0.0000 11254.2005 11254.2005 0.0000 LINE MINIMIZER BRACKET: DX 4.30149e-05 0.00134219 DU -0.105883 115.854 DUDX -5239.06 314.801 171767 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1471.9317 1565.8948 2864.5390 175.1113 -37.2060 -934.0265 0.0000 6147.8502 0.0000 11254.0945 0.0000 11254.0945 11254.0945 0.0000 LINE MINIMIZER BRACKET: DX 3.87134e-05 4.30149e-06 DU -0.106043 0.000160271 DUDX -5239.06 -240.432 314.801 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 67822.2 TO 67.8222 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1410.8513 1559.4770 3145.3811 193.4659 -37.1503 -831.6346 0.0000 6148.6519 0.0000 11589.0422 0.0000 11589.0422 11589.0422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157562 DU 0 334.948 DUDX -67822.2 -67822.2 489085 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1459.2249 1562.9175 2863.4214 174.4538 -37.1992 -923.1243 0.0000 6147.9388 0.0000 11247.6330 0.0000 11247.6330 11247.6330 0.0000 LINE MINIMIZER BRACKET: DX 0.00019055 0.00138507 DU -6.46148 341.409 DUDX -67822.2 82.5455 489085 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 1460.4297 1563.1880 2863.0964 174.4836 -37.1999 -924.2315 0.0000 6147.9298 0.0000 11247.6963 0.0000 11247.6963 11247.6963 0.0000 LINE MINIMIZER BRACKET: DX 1.9055e-05 0.00138507 DU -0.0632997 341.409 DUDX -6727.87 82.5455 489085 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1459.3447 1562.9443 2863.3846 174.4564 -37.1993 -923.2352 0.0000 6147.9379 0.0000 11247.6335 0.0000 11247.6335 11247.6335 0.0000 LINE MINIMIZER BRACKET: DX 1.9055e-06 0.00138507 DU -0.000482222 341.409 DUDX -598.656 82.5455 489085 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1459.2396 1562.9208 2863.4169 174.4541 -37.1992 -923.1379 0.0000 6147.9387 0.0000 11247.6330 0.0000 11247.6330 11247.6330 0.0000 LINE MINIMIZER BRACKET: DX 1.67117e-06 2.34332e-07 DU -0.000498808 1.65864e-05 DUDX -598.656 -1.2284 82.5455 LINE MINIMIZER REDUCING GRADIENT FROM 27261.2 TO 27.2612 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1670.0018 1600.4297 3060.7186 190.3491 -37.0706 -902.3902 0.0000 6150.6670 0.0000 11732.7054 0.0000 11732.7054 11732.7054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00458541 DU 0 485.072 DUDX -27261.2 -27261.2 236744 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1456.5263 1558.3144 2863.4547 173.8843 -37.1858 -921.8736 0.0000 6148.2036 0.0000 11241.3240 0.0000 11241.3240 11241.3240 0.0000 LINE MINIMIZER BRACKET: DX 0.000469772 0.00411564 DU -6.309 491.381 DUDX -27261.2 385.988 236744 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1456.5481 1558.6885 2863.2345 173.9184 -37.1871 -922.0087 0.0000 6148.1770 0.0000 11241.3707 0.0000 11241.3707 11241.3707 0.0000 LINE MINIMIZER BRACKET: DX 4.69772e-05 0.00411564 DU -0.0467113 491.381 DUDX -2374.39 385.988 236744 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1456.5260 1558.3656 2863.4211 173.8888 -37.1860 -921.8926 0.0000 6148.1999 0.0000 11241.3227 0.0000 11241.3227 11241.3227 0.0000 LINE MINIMIZER BRACKET: DX 4.04089e-05 6.56823e-06 DU -0.047976 0.00126473 DUDX -2374.39 0.102711 385.988 LINE MINIMIZER REDUCING GRADIENT FROM 26325.3 TO 26.3253 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1685.7845 1593.1820 3077.4125 197.0185 -37.1853 -1008.9267 0.0000 6152.0895 0.0000 11659.3750 0.0000 11659.3750 11659.3750 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00424928 DU 0 418.052 DUDX -26325.3 -26325.3 221519 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1468.1868 1553.9689 2861.4695 173.5808 -37.1858 -933.1568 0.0000 6148.5925 0.0000 11235.4560 0.0000 11235.4560 11235.4560 0.0000 LINE MINIMIZER BRACKET: DX 0.000448506 0.00380078 DU -5.86672 423.919 DUDX -26325.3 162.859 221519 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1466.8877 1554.3228 2861.4023 173.5823 -37.1858 -932.0543 0.0000 6148.5530 0.0000 11235.5081 0.0000 11235.5081 11235.5081 0.0000 LINE MINIMIZER BRACKET: DX 4.48506e-05 0.00380078 DU -0.0520969 423.919 DUDX -2485.43 162.859 221519 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 1468.0556 1554.0035 2861.4602 173.5807 -37.1858 -933.0468 0.0000 6148.5885 0.0000 11235.4558 0.0000 11235.4558 11235.4558 0.0000 LINE MINIMIZER BRACKET: DX 4.03655e-05 4.48506e-06 DU -0.0522474 0.000150469 DUDX -2485.43 -101.961 162.859 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1468.1049 1553.9905 2861.4636 173.5807 -37.1858 -933.0882 0.0000 6148.5900 0.0000 11235.4558 0.0000 11235.4558 11235.4558 0.0000 LINE MINIMIZER BRACKET: DX 1.68734e-06 2.79772e-06 DU -6.25667e-05 0.000213035 DUDX -101.961 -2.33244 162.859 LINE MINIMIZER REDUCING GRADIENT FROM 27643.9 TO 27.6439 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1569.3022 1667.4273 3258.0426 234.5705 -37.3653 -737.6320 0.0000 6156.2421 0.0000 12110.5874 0.0000 12110.5874 12110.5874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0058978 DU 0 875.132 DUDX -27643.9 -27643.9 321121 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1453.1264 1546.4265 2860.9051 175.0348 -37.2035 -917.9667 0.0000 6149.3102 0.0000 11229.6328 0.0000 11229.6328 11229.6328 0.0000 LINE MINIMIZER BRACKET: DX 0.00058978 0.00530802 DU -5.82296 880.955 DUDX -27643.9 7897.69 321121 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1455.9748 1547.7446 2860.2304 174.6207 -37.1996 -921.4049 0.0000 6149.1493 0.0000 11229.1153 0.0000 11229.1153 11229.1153 0.0000 LINE MINIMIZER BRACKET: DX 0.000458725 0.000131055 DU -6.34049 0.51753 DUDX -27643.9 0.168052 7897.69 LINE MINIMIZER REDUCING GRADIENT FROM 31555.6 TO 31.5556 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1524.1033 1578.9325 2999.2396 183.2846 -37.3767 -933.9225 0.0000 6154.4550 0.0000 11468.7159 0.0000 11468.7159 11468.7159 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290499 DU 0 239.601 DUDX -31555.6 -31555.6 195265 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1457.4560 1544.6415 2858.6251 173.7558 -37.2242 -924.2937 0.0000 6149.8597 0.0000 11222.8201 0.0000 11222.8201 11222.8201 0.0000 LINE MINIMIZER BRACKET: DX 0.000401933 0.00250305 DU -6.29512 245.896 DUDX -31555.6 218.553 195265 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1457.1933 1544.8446 2858.4801 173.8122 -37.2217 -924.0217 0.0000 6149.7883 0.0000 11222.8751 0.0000 11222.8751 11222.8751 0.0000 LINE MINIMIZER BRACKET: DX 4.01933e-05 0.00250305 DU -0.0549873 245.896 DUDX -2954.91 218.553 195265 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1457.4285 1544.6607 2858.6075 173.7611 -37.2239 -924.2666 0.0000 6149.8526 0.0000 11222.8199 0.0000 11222.8199 11222.8199 0.0000 LINE MINIMIZER BRACKET: DX 3.6174e-05 4.01933e-06 DU -0.0552248 0.000237513 DUDX -2954.91 -98.7417 218.553 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1457.4371 1544.6547 2858.6129 173.7594 -37.2240 -924.2751 0.0000 6149.8548 0.0000 11222.8198 0.0000 11222.8198 11222.8198 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.90254 LDB: ============== END OF LOAD BALANCING =============== 4.90259 LDB: =============== DONE WITH MIGRATION ================ 4.90273 LINE MINIMIZER BRACKET: DX 1.25725e-06 2.76208e-06 DU -7.60038e-05 0.000313516 DUDX -98.7417 0.509859 218.553 LINE MINIMIZER REDUCING GRADIENT FROM 32706.1 TO 32.7061 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 0.0237388 s/step 0.274755 days/ns 80.9414 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1727.5002 1646.1209 3174.8594 203.5023 -37.4470 -1023.2320 0.0000 6161.0690 0.0000 11852.3728 0.0000 11852.3728 11852.3728 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00434363 DU 0 629.553 DUDX -32706.1 -32706.1 316670 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1468.0646 1540.6088 2858.4154 173.0903 -37.2468 -937.3231 0.0000 6150.9288 0.0000 11216.5380 0.0000 11216.5380 11216.5380 0.0000 LINE MINIMIZER BRACKET: DX 0.000434363 0.00390927 DU -6.28181 635.835 DUDX -32706.1 3752.01 316670 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1466.8028 1540.8801 2858.0896 173.1214 -37.2445 -936.0132 0.0000 6150.8177 0.0000 11216.4540 0.0000 11216.4540 11216.4540 0.0000 LINE MINIMIZER BRACKET: DX 0.000389625 4.47383e-05 DU -6.36588 0.0840674 DUDX -32706.1 5.76231 3752.01 LINE MINIMIZER REDUCING GRADIENT FROM 27022.3 TO 27.0223 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1547.5161 1651.2118 3205.1940 218.9467 -37.4999 -741.2092 0.0000 6163.8004 0.0000 12007.9599 0.0000 12007.9599 12007.9599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00495181 DU 0 791.506 DUDX -27022.3 -27022.3 345455 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1451.5128 1537.4243 2855.9087 173.6185 -37.2700 -920.9301 0.0000 6152.0676 0.0000 11212.3319 0.0000 11212.3319 11212.3319 0.0000 LINE MINIMIZER BRACKET: DX 0.000495181 0.00445663 DU -4.12208 795.628 DUDX -27022.3 10388.7 345455 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1455.2379 1538.0610 2855.6814 173.3889 -37.2629 -925.2076 0.0000 6151.7196 0.0000 11211.6183 0.0000 11211.6183 11211.6183 0.0000 LINE MINIMIZER BRACKET: DX 0.000357729 0.000137452 DU -4.83565 0.713578 DUDX -27022.3 -4.55447 10388.7 LINE MINIMIZER REDUCING GRADIENT FROM 17787.4 TO 17.7874 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1650.3446 1650.9278 3276.1717 219.2389 -37.5249 -941.8915 0.0000 6164.7167 0.0000 11981.9834 0.0000 11981.9834 11981.9834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00652535 DU 0 770.365 DUDX -17787.4 -17787.4 250974 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1457.2997 1536.4542 2855.8685 173.5120 -37.2897 -929.8199 0.0000 6152.9729 0.0000 11208.9976 0.0000 11208.9976 11208.9976 0.0000 LINE MINIMIZER BRACKET: DX 0.000652535 0.00587282 DU -2.62066 772.986 DUDX -17787.4 9749.6 250974 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1456.1261 1536.6968 2854.7117 173.3541 -37.2802 -928.2654 0.0000 6152.5278 0.0000 11207.8708 0.0000 11207.8708 11207.8708 0.0000 LINE MINIMIZER BRACKET: DX 0.000421456 0.00023108 DU -3.7475 1.12684 DUDX -17787.4 2.0676 9749.6 LINE MINIMIZER REDUCING GRADIENT FROM 18591.3 TO 18.5913 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1709.0397 1631.7694 3105.1752 207.8477 -37.5662 -1010.4038 0.0000 6164.6636 0.0000 11770.5256 0.0000 11770.5256 11770.5256 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00555635 DU 0 562.655 DUDX -18591.3 -18591.3 217569 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 1464.1484 1535.2329 2853.2370 173.7976 -37.3093 -938.4359 0.0000 6153.6983 0.0000 11204.3690 0.0000 11204.3690 11204.3690 0.0000 LINE MINIMIZER BRACKET: DX 0.000555635 0.00500071 DU -3.5018 566.157 DUDX -18591.3 5953.03 217569 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1461.8481 1535.3657 2853.0215 173.6273 -37.3023 -936.0069 0.0000 6153.4132 0.0000 11203.9665 0.0000 11203.9665 11203.9665 0.0000 LINE MINIMIZER BRACKET: DX 0.000420685 0.000134949 DU -3.90432 0.402518 DUDX -18591.3 10.3499 5953.03 LINE MINIMIZER REDUCING GRADIENT FROM 16001 TO 16.001 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1495.8705 1616.9725 3148.0394 191.2849 -37.5770 -782.4559 0.0000 6164.3731 0.0000 11796.5075 0.0000 11796.5075 11796.5075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00584597 DU 0 592.541 DUDX -16001 -16001 219354 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1450.2696 1534.0398 2852.7524 171.9969 -37.3307 -924.7781 0.0000 6154.4637 0.0000 11201.4135 0.0000 11201.4135 11201.4135 0.0000 LINE MINIMIZER BRACKET: DX 0.000584597 0.00526137 DU -2.55295 595.094 DUDX -16001 7282.19 219354 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1453.5310 1534.2274 2852.1279 172.4256 -37.3218 -928.3755 0.0000 6154.1342 0.0000 11200.7488 0.0000 11200.7488 11200.7488 0.0000 LINE MINIMIZER BRACKET: DX 0.000401874 0.000182722 DU -3.21768 0.664731 DUDX -16001 -5.07883 7282.19 LINE MINIMIZER REDUCING GRADIENT FROM 13605.6 TO 13.6056 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1608.7214 1595.4626 3039.0355 196.6868 -37.5269 -988.5354 0.0000 6163.1881 0.0000 11577.0321 0.0000 11577.0321 11577.0321 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00577181 DU 0 376.283 DUDX -13605.6 -13605.6 143045 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1458.7882 1533.2332 2851.5286 172.7457 -37.3428 -936.4703 0.0000 6155.0028 0.0000 11197.4854 0.0000 11197.4854 11197.4854 0.0000 LINE MINIMIZER BRACKET: DX 0.000577181 0.00519463 DU -3.26337 379.547 DUDX -13605.6 2290.55 143045 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1457.8898 1533.2790 2851.3468 172.6707 -37.3398 -935.3334 0.0000 6154.8771 0.0000 11197.3901 0.0000 11197.3901 11197.3901 0.0000 LINE MINIMIZER BRACKET: DX 0.000493975 8.3206e-05 DU -3.35873 0.0953551 DUDX -13605.6 1.61385 2290.55 LINE MINIMIZER REDUCING GRADIENT FROM 16342.7 TO 16.3427 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1553.1244 1574.4148 2982.1852 187.9249 -37.5042 -962.9699 0.0000 6163.3182 0.0000 11460.4934 0.0000 11460.4934 11460.4934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0042357 DU 0 263.103 DUDX -16342.7 -16342.7 140388 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1460.0156 1531.8403 2850.0765 172.5505 -37.3574 -939.0696 0.0000 6155.7230 0.0000 11193.7789 0.0000 11193.7789 11193.7789 0.0000 LINE MINIMIZER BRACKET: DX 0.000441143 0.00379456 DU -3.61116 266.714 DUDX -16342.7 -22.8992 140388 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 1463.2932 1531.6687 2851.7508 172.7638 -37.3724 -942.1231 0.0000 6156.4567 0.0000 11196.4378 0.0000 11196.4378 11196.4378 0.0000 LINE MINIMIZER BRACKET: DX 0.000441143 0.000379456 DU -3.61116 2.65884 DUDX -16342.7 -22.8992 14039.8 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1460.2831 1531.7788 2850.1286 172.5586 -37.3589 -939.3816 0.0000 6155.7961 0.0000 11193.8047 0.0000 11193.8047 11193.8047 0.0000 LINE MINIMIZER BRACKET: DX 0.000441143 3.79456e-05 DU -3.61116 0.0257852 DUDX -16342.7 -22.8992 1382.49 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1460.0418 1531.8337 2850.0806 172.5512 -37.3575 -939.1008 0.0000 6155.7302 0.0000 11193.7791 0.0000 11193.7791 11193.7791 0.0000 LINE MINIMIZER BRACKET: DX 0.000441143 3.79456e-06 DU -3.61116 0.000160109 DUDX -16342.7 -22.8992 117.629 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1460.0202 1531.8391 2850.0772 172.5506 -37.3574 -939.0751 0.0000 6155.7242 0.0000 11193.7789 0.0000 11193.7789 11193.7789 0.0000 LINE MINIMIZER BRACKET: DX 6.67441e-07 3.12712e-06 DU -1.06575e-05 0.000170767 DUDX -22.8992 1.81887 117.629 LINE MINIMIZER REDUCING GRADIENT FROM 16704 TO 16.704 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1450.5630 1561.5442 2980.7847 187.8161 -37.4292 -871.0903 0.0000 6164.1066 0.0000 11436.2951 0.0000 11436.2951 11436.2951 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371553 DU 0 242.516 DUDX -16704 -16704 146421 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1453.5041 1530.5021 2848.6397 172.5570 -37.3652 -933.7580 0.0000 6156.5488 0.0000 11190.6285 0.0000 11190.6285 11190.6285 0.0000 LINE MINIMIZER BRACKET: DX 0.000378556 0.00333698 DU -3.15045 245.667 DUDX -16704 63.3997 146421 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1454.0993 1530.5913 2848.6304 172.5406 -37.3645 -934.3054 0.0000 6156.4661 0.0000 11190.6578 0.0000 11190.6578 11190.6578 0.0000 LINE MINIMIZER BRACKET: DX 3.78556e-05 0.00333698 DU -0.0293497 245.667 DUDX -1614.35 63.3997 146421 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1453.5630 1530.5106 2848.6372 172.5552 -37.3651 -933.8129 0.0000 6156.5406 0.0000 11190.6285 0.0000 11190.6285 11190.6285 0.0000 LINE MINIMIZER BRACKET: DX 3.78556e-06 0.00333698 DU -7.36603e-05 245.667 DUDX -104.383 63.3997 146421 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1453.5266 1530.5053 2848.6387 172.5563 -37.3652 -933.7790 0.0000 6156.5457 0.0000 11190.6284 0.0000 11190.6284 11190.6284 0.0000 LINE MINIMIZER BRACKET: DX 2.33728e-06 1.44828e-06 DU -0.000117385 4.37245e-05 DUDX -104.383 -0.790869 63.3997 LINE MINIMIZER REDUCING GRADIENT FROM 16659.4 TO 16.6594 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1523.5632 1560.7662 2926.2491 183.6629 -37.3533 -967.0835 0.0000 6164.5856 0.0000 11354.3902 0.0000 11354.3902 11354.3902 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336869 DU 0 163.762 DUDX -16659.4 -16659.4 113887 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 1456.1336 1529.7114 2847.0921 172.7722 -37.3643 -938.8401 0.0000 6157.5375 0.0000 11187.0424 0.0000 11187.0424 11187.0424 0.0000 LINE MINIMIZER BRACKET: DX 0.000429895 0.00293879 DU -3.58606 167.348 DUDX -16659.4 -20.5124 113887 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1458.9802 1529.9533 2847.9576 173.1223 -37.3635 -942.1622 0.0000 6158.2213 0.0000 11188.7090 0.0000 11188.7090 11188.7090 0.0000 LINE MINIMIZER BRACKET: DX 0.000429895 0.000293879 DU -3.58606 1.66664 DUDX -16659.4 -20.5124 11364.2 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1456.3794 1529.7070 2847.1083 172.7998 -37.3642 -939.1774 0.0000 6157.6057 0.0000 11187.0585 0.0000 11187.0585 11187.0585 0.0000 LINE MINIMIZER BRACKET: DX 0.000429895 2.93879e-05 DU -3.58606 0.0161296 DUDX -16659.4 -20.5124 1117.58 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1456.1578 1529.7107 2847.0930 172.7748 -37.3643 -938.8739 0.0000 6157.5443 0.0000 11187.0425 0.0000 11187.0425 11187.0425 0.0000 LINE MINIMIZER BRACKET: DX 0.000429895 2.93879e-06 DU -3.58606 0.000119962 DUDX -16659.4 -20.5124 93.2934 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1456.1377 1529.7113 2847.0922 172.7726 -37.3643 -938.8458 0.0000 6157.5386 0.0000 11187.0424 0.0000 11187.0424 11187.0424 0.0000 LINE MINIMIZER BRACKET: DX 0.000429895 4.91434e-07 DU -3.58606 1.42111e-05 DUDX -16659.4 -20.5124 -1.48146 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1456.1336 1529.7114 2847.0921 172.7722 -37.3643 -938.8401 0.0000 6157.5375 0.0000 11187.0424 0.0000 11187.0424 11187.0424 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 16104.9 TO 16.1049 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1514.0947 1554.2403 2934.7029 179.4652 -37.3410 -969.7374 0.0000 6165.4715 0.0000 11340.8962 0.0000 11340.8962 11340.8962 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00316128 DU 0 153.854 DUDX -16104.9 -16104.9 113104 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1458.6650 1528.9241 2846.3264 172.3120 -37.3619 -943.4747 0.0000 6158.4927 0.0000 11183.8835 0.0000 11183.8835 11183.8835 0.0000 LINE MINIMIZER BRACKET: DX 0.000393004 0.00276828 DU -3.15886 157.013 DUDX -16104.9 30.8557 113104 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1458.3523 1528.9538 2846.2531 172.3417 -37.3622 -943.0214 0.0000 6158.3968 0.0000 11183.9140 0.0000 11183.9140 11183.9140 0.0000 LINE MINIMIZER BRACKET: DX 3.93004e-05 0.00276828 DU -0.0305109 157.013 DUDX -1583.03 30.8557 113104 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1458.6331 1528.9266 2846.3175 172.3148 -37.3620 -943.4294 0.0000 6158.4831 0.0000 11183.8837 0.0000 11183.8837 11183.8837 0.0000 LINE MINIMIZER BRACKET: DX 3.93004e-06 0.00276828 DU -0.000207554 157.013 DUDX -130.534 30.8557 113104 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 1458.6591 1528.9245 2846.3247 172.3125 -37.3619 -943.4663 0.0000 6158.4909 0.0000 11183.8835 0.0000 11183.8835 11183.8835 0.0000 LINE MINIMIZER BRACKET: DX 3.20537e-06 7.24676e-07 DU -0.000223739 1.61843e-05 DUDX -130.534 1.0965 30.8557 LINE MINIMIZER REDUCING GRADIENT FROM 14911.2 TO 14.9112 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1451.3996 1542.1634 2900.5671 178.7927 -37.4116 -901.6044 0.0000 6166.2016 0.0000 11300.1084 0.0000 11300.1084 11300.1084 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309279 DU 0 116.225 DUDX -14911.2 -14911.2 90162.5 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1452.3793 1527.3500 2845.0420 172.1730 -37.3695 -938.5306 0.0000 6159.5556 0.0000 11180.5999 0.0000 11180.5999 11180.5999 0.0000 LINE MINIMIZER BRACKET: DX 0.000439291 0.0026535 DU -3.28357 119.508 DUDX -14911.2 -33.8048 90162.5 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1449.4256 1526.9533 2845.7105 172.2587 -37.3739 -935.3932 0.0000 6160.2037 0.0000 11181.7847 0.0000 11181.7847 11181.7847 0.0000 LINE MINIMIZER BRACKET: DX 0.000439291 0.00026535 DU -3.28357 1.18473 DUDX -14911.2 -33.8048 8964.48 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1452.0555 1527.2916 2845.0599 172.1758 -37.3699 -938.2222 0.0000 6159.6203 0.0000 11180.6110 0.0000 11180.6110 11180.6110 0.0000 LINE MINIMIZER BRACKET: DX 0.000439291 2.6535e-05 DU -3.28357 0.0110516 DUDX -14911.2 -33.8048 865.677 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1452.3467 1527.3440 2845.0433 172.1732 -37.3695 -938.4998 0.0000 6159.5621 0.0000 11180.6000 0.0000 11180.6000 11180.6000 0.0000 LINE MINIMIZER BRACKET: DX 0.000439291 2.6535e-06 DU -3.28357 4.8625e-05 DUDX -14911.2 -33.8048 56.1399 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1452.3687 1527.3481 2845.0424 172.1731 -37.3695 -938.5206 0.0000 6159.5577 0.0000 11180.5999 0.0000 11180.5999 11180.5999 0.0000 LINE MINIMIZER BRACKET: DX 0.000439291 8.60363e-07 DU -3.28357 7.77359e-06 DUDX -14911.2 -33.8048 -4.64144 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1452.3793 1527.3500 2845.0420 172.1730 -37.3695 -938.5306 0.0000 6159.5556 0.0000 11180.5999 0.0000 11180.5999 11180.5999 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 14364.2 TO 14.3642 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1524.7676 1538.2431 2890.1423 178.9448 -37.4479 -978.5785 0.0000 6167.0095 0.0000 11283.0808 0.0000 11283.0808 11283.0808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0029483 DU 0 102.481 DUDX -14364.2 -14364.2 83691.2 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1457.2428 1526.1790 2843.5399 172.2620 -37.3814 -944.9451 0.0000 6160.6177 0.0000 11177.5150 0.0000 11177.5150 11177.5150 0.0000 LINE MINIMIZER BRACKET: DX 0.000431058 0.00251725 DU -3.08497 105.566 DUDX -14364.2 46.5324 83691.2 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 1456.6686 1526.2535 2843.5644 172.2391 -37.3803 -944.3124 0.0000 6160.5110 0.0000 11177.5440 0.0000 11177.5440 11177.5440 0.0000 LINE MINIMIZER BRACKET: DX 4.31058e-05 0.00251725 DU -0.0290196 105.566 DUDX -1393.39 46.5324 83691.2 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1457.1845 1526.1861 2843.5411 172.2596 -37.3813 -944.8819 0.0000 6160.6070 0.0000 11177.5151 0.0000 11177.5151 11177.5151 0.0000 LINE MINIMIZER BRACKET: DX 4.31058e-06 0.00251725 DU -0.000113804 105.566 DUDX -97.4485 46.5324 83691.2 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1457.2242 1526.1813 2843.5403 172.2612 -37.3814 -944.9249 0.0000 6160.6143 0.0000 11177.5149 0.0000 11177.5149 11177.5149 0.0000 LINE MINIMIZER BRACKET: DX 2.93548e-06 1.3751e-06 DU -0.000146519 3.27155e-05 DUDX -97.4485 0.601839 46.5324 LINE MINIMIZER REDUCING GRADIENT FROM 13173.5 TO 13.1735 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1473.2141 1528.2852 2891.9776 181.2106 -37.4465 -952.4159 0.0000 6168.1340 0.0000 11252.9591 0.0000 11252.9591 11252.9591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00296336 DU 0 75.4442 DUDX -13173.5 -13173.5 63994.8 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1457.0190 1524.8646 2841.8078 172.8360 -37.3931 -946.8112 0.0000 6161.8671 0.0000 11174.1903 0.0000 11174.1903 11174.1903 0.0000 LINE MINIMIZER BRACKET: DX 0.000505246 0.00245811 DU -3.32465 78.7688 DUDX -13173.5 13.5435 63994.8 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1456.9855 1524.9653 2841.7956 172.7609 -37.3919 -946.6338 0.0000 6161.7413 0.0000 11174.2229 0.0000 11174.2229 11174.2229 0.0000 LINE MINIMIZER BRACKET: DX 5.05246e-05 0.00245811 DU -0.0326505 78.7688 DUDX -1305.29 13.5435 63994.8 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1457.0151 1524.8744 2841.8048 172.8283 -37.3930 -946.7936 0.0000 6161.8545 0.0000 11174.1905 0.0000 11174.1905 11174.1905 0.0000 LINE MINIMIZER BRACKET: DX 5.05246e-06 0.00245811 DU -0.00025805 78.7688 DUDX -118.338 13.5435 63994.8 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1457.0186 1524.8656 2841.8075 172.8352 -37.3931 -946.8093 0.0000 6161.8658 0.0000 11174.1903 0.0000 11174.1903 11174.1903 0.0000 LINE MINIMIZER BRACKET: DX 4.52298e-06 5.29483e-07 DU -0.0002689 1.08496e-05 DUDX -118.338 -0.277228 13.5435 LINE MINIMIZER REDUCING GRADIENT FROM 23985.3 TO 23.9853 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1445.5219 1516.7198 2850.6513 172.5368 -37.4117 -939.4620 0.0000 6169.6509 0.0000 11178.2070 0.0000 11178.2070 11178.2070 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188753 DU 0 4.01674 DUDX -23985.3 -23985.3 28250.9 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1448.9997 1519.1746 2839.7115 171.9875 -37.4029 -944.0671 0.0000 6165.3916 0.0000 11163.7950 0.0000 11163.7950 11163.7950 0.0000 LINE MINIMIZER BRACKET: DX 0.000866856 0.00102068 DU -10.3953 14.412 DUDX -23985.3 -1.77677 28250.9 LINE MINIMIZER REDUCING GRADIENT FROM 49964.6 TO 49.9646 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 1501.9140 1515.8671 2876.5724 175.2893 -37.4575 -998.7240 0.0000 6173.0624 0.0000 11206.5236 0.0000 11206.5236 11206.5236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123099 DU 0 42.7286 DUDX -49964.6 -49964.6 118776 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1461.9681 1516.5315 2835.7767 171.6413 -37.4199 -961.3560 0.0000 6167.6119 0.0000 11154.7536 0.0000 11154.7536 11154.7536 0.0000 LINE MINIMIZER BRACKET: DX 0.000363186 0.000867803 DU -9.0414 51.77 DUDX -49964.6 157.169 118776 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1460.5720 1516.7332 2835.6099 171.6262 -37.4182 -959.6725 0.0000 6167.3882 0.0000 11154.8387 0.0000 11154.8387 11154.8387 0.0000 LINE MINIMIZER BRACKET: DX 3.63186e-05 0.000867803 DU -0.0851829 51.77 DUDX -4848.54 157.169 118776 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1461.8275 1516.5510 2835.7544 171.6393 -37.4197 -961.1881 0.0000 6167.5895 0.0000 11154.7539 0.0000 11154.7539 11154.7539 0.0000 LINE MINIMIZER BRACKET: DX 3.63186e-06 0.000867803 DU -0.000333039 51.77 DUDX -343.293 157.169 118776 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1461.9236 1516.5376 2835.7695 171.6407 -37.4198 -961.3030 0.0000 6167.6048 0.0000 11154.7535 0.0000 11154.7535 11154.7535 0.0000 LINE MINIMIZER BRACKET: DX 2.48504e-06 1.14683e-06 DU -0.00042292 8.98816e-05 DUDX -343.293 -0.857867 157.169 LINE MINIMIZER REDUCING GRADIENT FROM 35915.1 TO 35.9151 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1446.0651 1507.8488 2885.5120 177.2315 -37.4581 -936.4150 0.0000 6175.5621 0.0000 11218.3465 0.0000 11218.3465 11218.3465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166943 DU 0 63.593 DUDX -35915.1 -35915.1 111257 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1454.0178 1512.5317 2833.3239 171.7292 -37.4300 -956.1464 0.0000 6169.4958 0.0000 11147.5218 0.0000 11147.5218 11147.5218 0.0000 LINE MINIMIZER BRACKET: DX 0.000405078 0.00126435 DU -7.23163 70.8246 DUDX -35915.1 199.095 111257 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1454.6915 1512.8777 2833.1443 171.6836 -37.4290 -956.6868 0.0000 6169.3055 0.0000 11147.5868 0.0000 11147.5868 11147.5868 0.0000 LINE MINIMIZER BRACKET: DX 4.05078e-05 0.00126435 DU -0.0649697 70.8246 DUDX -3407.92 199.095 111257 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1454.0840 1512.5657 2833.3017 171.7242 -37.4299 -956.2007 0.0000 6169.4768 0.0000 11147.5218 0.0000 11147.5218 11147.5218 0.0000 LINE MINIMIZER BRACKET: DX 3.6457e-05 4.05078e-06 DU -0.0650427 7.29395e-05 DUDX -3407.92 -161.532 199.095 LINE MINIMIZER REDUCING GRADIENT FROM 37002.1 TO 37.0021 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1446.7940 1507.9367 2876.6489 174.3752 -37.4810 -944.5362 0.0000 6177.5587 0.0000 11201.2964 0.0000 11201.2964 11201.2964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158444 DU 0 53.7746 DUDX -37002.1 -37002.1 104953 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 1449.0117 1509.4269 2830.0466 171.0978 -37.4441 -953.8226 0.0000 6171.5419 0.0000 11139.8581 0.0000 11139.8581 11139.8581 0.0000 LINE MINIMIZER BRACKET: DX 0.000413214 0.00117123 DU -7.66369 61.4383 DUDX -37002.1 -67.5677 104953 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1447.9804 1508.7851 2830.9898 171.0887 -37.4480 -953.0646 0.0000 6172.1327 0.0000 11140.4642 0.0000 11140.4642 11140.4642 0.0000 LINE MINIMIZER BRACKET: DX 0.000413214 0.000117123 DU -7.66369 0.606066 DUDX -37002.1 -67.5677 10418.3 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1448.9005 1509.3578 2830.1038 171.0935 -37.4445 -953.7485 0.0000 6171.6009 0.0000 11139.8634 0.0000 11139.8634 11139.8634 0.0000 LINE MINIMIZER BRACKET: DX 0.000413214 1.17123e-05 DU -7.66369 0.00535728 DUDX -37002.1 -67.5677 980.68 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1449.0005 1509.4199 2830.0520 171.0973 -37.4442 -953.8152 0.0000 6171.5478 0.0000 11139.8581 0.0000 11139.8581 11139.8581 0.0000 LINE MINIMIZER BRACKET: DX 1.17123e-06 1.05411e-05 DU -1.73365e-05 0.00537462 DUDX -67.5677 37.2569 980.68 LINE MINIMIZER REDUCING GRADIENT FROM 38559.8 TO 38.5598 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1501.8688 1503.2263 2867.3083 172.1376 -37.4938 -1010.7072 0.0000 6179.5183 0.0000 11175.8582 0.0000 11175.8582 11175.8582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147064 DU 0 36.0002 DUDX -38559.8 -38559.8 86759.5 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1461.8650 1505.3430 2829.3041 170.2864 -37.4603 -972.0341 0.0000 6173.9389 0.0000 11131.2429 0.0000 11131.2429 11131.2429 0.0000 LINE MINIMIZER BRACKET: DX 0.000449781 0.00102086 DU -8.61518 44.6154 DUDX -38559.8 214.806 86759.5 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1460.4478 1505.6645 2828.8912 170.3225 -37.4587 -970.2451 0.0000 6173.6980 0.0000 11131.3202 0.0000 11131.3202 11131.3202 0.0000 LINE MINIMIZER BRACKET: DX 4.49781e-05 0.00102086 DU -0.0772717 44.6154 DUDX -3651.53 214.806 86759.5 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1461.7219 1505.3743 2829.2579 170.2895 -37.4601 -971.8556 0.0000 6173.9148 0.0000 11131.2428 0.0000 11131.2428 11131.2428 0.0000 LINE MINIMIZER BRACKET: DX 4.04803e-05 4.49781e-06 DU -0.0773726 0.000100917 DUDX -3651.53 -171.682 214.806 LINE MINIMIZER REDUCING GRADIENT FROM 41269.6 TO 41.2696 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1434.2006 1506.6288 2862.9048 171.1113 -37.5487 -945.8055 0.0000 6181.9253 0.0000 11173.4166 0.0000 11173.4166 11173.4166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013519 DU 0 42.1739 DUDX -41269.6 -41269.6 103230 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1450.8187 1503.5436 2826.1048 169.3702 -37.4863 -965.1677 0.0000 6176.1511 0.0000 11123.3344 0.0000 11123.3344 11123.3344 0.0000 LINE MINIMIZER BRACKET: DX 0.000384959 0.000966944 DU -7.90835 50.0822 DUDX -41269.6 153.17 103230 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 1451.7997 1503.6484 2825.9596 169.4203 -37.4837 -965.8621 0.0000 6175.9258 0.0000 11123.4081 0.0000 11123.4081 11123.4081 0.0000 LINE MINIMIZER BRACKET: DX 3.84959e-05 0.000966944 DU -0.0736548 50.0822 DUDX -3979.83 153.17 103230 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1450.9157 1503.5533 2826.0857 169.3748 -37.4860 -965.2374 0.0000 6176.1285 0.0000 11123.3347 0.0000 11123.3347 11123.3347 0.0000 LINE MINIMIZER BRACKET: DX 3.84959e-06 0.000966944 DU -0.000216032 50.0822 DUDX -260.009 153.17 103230 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1450.8541 1503.5472 2826.0977 169.3719 -37.4862 -965.1932 0.0000 6176.1428 0.0000 11123.3343 0.0000 11123.3343 11123.3343 0.0000 LINE MINIMIZER BRACKET: DX 2.44091e-06 1.40868e-06 DU -0.000316547 0.000100515 DUDX -260.009 1.97834 153.17 LINE MINIMIZER REDUCING GRADIENT FROM 30522.8 TO 30.5228 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1438.5177 1504.6295 2870.2040 175.0786 -37.5852 -950.5627 0.0000 6184.3715 0.0000 11184.6533 0.0000 11184.6533 11184.6533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017959 DU 0 61.319 DUDX -30522.8 -30522.8 98310.2 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1444.6174 1501.6596 2823.1223 169.5137 -37.5105 -962.5868 0.0000 6178.0439 0.0000 11116.8596 0.0000 11116.8596 11116.8596 0.0000 LINE MINIMIZER BRACKET: DX 0.000423833 0.00137206 DU -6.4747 67.7937 DUDX -30522.8 10.4899 98310.2 LINE MINIMIZER REDUCING GRADIENT FROM 29564.6 TO 29.5646 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 1520.6699 1503.2637 2878.0966 173.9799 -37.5855 -1025.7283 0.0000 6186.3894 0.0000 11199.0857 0.0000 11199.0857 11199.0857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185139 DU 0 82.226 DUDX -29564.6 -29564.6 117901 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 1455.8009 1499.8385 2820.9508 169.2384 -37.5263 -976.5513 0.0000 6179.6721 0.0000 11111.4232 0.0000 11111.4232 11111.4232 0.0000 LINE MINIMIZER BRACKET: DX 0.000369946 0.00148144 DU -5.43648 87.6625 DUDX -29564.6 155.687 117901 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 1454.5923 1499.9726 2820.8709 169.2395 -37.5247 -975.1867 0.0000 6179.5084 0.0000 11111.4723 0.0000 11111.4723 11111.4723 0.0000 LINE MINIMIZER BRACKET: DX 3.69946e-05 0.00148144 DU -0.0491087 87.6625 DUDX -2810.75 155.687 117901 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1455.6792 1499.8515 2820.9399 169.2382 -37.5261 -976.4152 0.0000 6179.6557 0.0000 11111.4231 0.0000 11111.4231 11111.4231 0.0000 LINE MINIMIZER BRACKET: DX 3.32952e-05 3.69946e-06 DU -0.049139 3.03333e-05 DUDX -2810.75 -140.892 155.687 LINE MINIMIZER REDUCING GRADIENT FROM 20306.5 TO 20.3065 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1415.5472 1492.6156 2890.6116 176.1108 -37.5814 -920.1054 0.0000 6188.3000 0.0000 11205.4984 0.0000 11205.4984 11205.4984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270777 DU 0 94.0753 DUDX -20306.5 -20306.5 89800.6 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 1444.5783 1496.2233 2820.3339 169.1121 -37.5371 -967.5670 0.0000 6181.2101 0.0000 11106.3535 0.0000 11106.3535 11106.3535 0.0000 LINE MINIMIZER BRACKET: DX 0.000499419 0.00220835 DU -5.06965 99.1449 DUDX -20306.5 2.93641 89800.6 LINE MINIMIZER REDUCING GRADIENT FROM 21446.8 TO 21.4468 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1486.1850 1496.5247 2889.5893 170.2014 -37.5957 -991.9054 0.0000 6190.2516 0.0000 11203.2510 0.0000 11203.2510 11203.2510 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252036 DU 0 96.8975 DUDX -21446.8 -21446.8 98221.8 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1448.2494 1493.9496 2819.1312 168.0420 -37.5484 -973.0928 0.0000 6182.7885 0.0000 11101.5194 0.0000 11101.5194 11101.5194 0.0000 LINE MINIMIZER BRACKET: DX 0.000451255 0.00206911 DU -4.83409 101.732 DUDX -21446.8 19.6652 98221.8 LINE MINIMIZER REDUCING GRADIENT FROM 20933.2 TO 20.9332 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1482.0779 1491.9743 2881.9612 181.2306 -37.6096 -994.3305 0.0000 6191.8014 0.0000 11197.1054 0.0000 11197.1054 11197.1054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251116 DU 0 95.586 DUDX -20933.2 -20933.2 95981.2 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1450.9760 1491.5648 2816.7809 168.9829 -37.5601 -978.1711 0.0000 6184.3474 0.0000 11096.9209 0.0000 11096.9209 11096.9209 0.0000 LINE MINIMIZER BRACKET: DX 0.000445498 0.00206566 DU -4.59851 100.184 DUDX -20933.2 260.552 95981.2 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1450.6399 1491.7639 2816.7486 168.8615 -37.5589 -977.6895 0.0000 6184.1907 0.0000 11096.9563 0.0000 11096.9563 11096.9563 0.0000 LINE MINIMIZER BRACKET: DX 4.45498e-05 0.00206566 DU -0.0354212 100.184 DUDX -1851.11 260.552 95981.2 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1450.9338 1491.5889 2816.7737 168.9676 -37.5599 -978.1120 0.0000 6184.3281 0.0000 11096.9202 0.0000 11096.9202 11096.9202 0.0000 LINE MINIMIZER BRACKET: DX 3.9052e-05 5.49786e-06 DU -0.0361428 0.000721644 DUDX -1851.11 0.0502432 260.552 LINE MINIMIZER REDUCING GRADIENT FROM 19565.2 TO 19.5652 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1421.0762 1489.1933 2880.0608 173.2586 -37.6478 -927.1736 0.0000 6193.3653 0.0000 11192.1329 0.0000 11192.1329 11192.1329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026216 DU 0 95.2127 DUDX -19565.2 -19565.2 93084.3 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1442.3115 1489.1170 2815.1164 168.5486 -37.5762 -971.0228 0.0000 6185.8696 0.0000 11092.3641 0.0000 11092.3641 11092.3641 0.0000 LINE MINIMIZER BRACKET: DX 0.000458919 0.00216268 DU -4.5561 99.7688 DUDX -19565.2 -256.876 93084.3 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1438.7462 1488.2555 2816.1832 168.5221 -37.5837 -967.4263 0.0000 6186.6021 0.0000 11093.2990 0.0000 11093.2990 11093.2990 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.27897 LDB: ============== END OF LOAD BALANCING =============== 7.27903 LDB: =============== DONE WITH MIGRATION ================ 7.27917 LINE MINIMIZER BRACKET: DX 0.000458919 0.000216268 DU -4.5561 0.934894 DUDX -19565.2 -256.876 8909.42 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 0.0237433 s/step 0.274807 days/ns 80.9414 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1441.9406 1489.0221 2815.1695 168.5410 -37.5770 -970.6706 0.0000 6185.9427 0.0000 11092.3684 0.0000 11092.3684 11092.3684 0.0000 LINE MINIMIZER BRACKET: DX 0.000458919 2.16268e-05 DU -4.5561 0.00433451 DUDX -19565.2 -256.876 657.901 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1442.2070 1489.0902 2815.1301 168.5464 -37.5764 -970.9241 0.0000 6185.8901 0.0000 11092.3633 0.0000 11092.3633 11092.3633 0.0000 LINE MINIMIZER BRACKET: DX 6.07416e-06 1.55527e-05 DU -0.000759147 0.00509365 DUDX -256.876 0.0083697 657.901 LINE MINIMIZER REDUCING GRADIENT FROM 22063.4 TO 22.0634 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1487.7272 1486.0609 2876.8603 176.0556 -37.6769 -1004.2124 0.0000 6195.0994 0.0000 11179.9140 0.0000 11179.9140 11179.9140 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228039 DU 0 87.5507 DUDX -22063.4 -22063.4 98303.4 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1447.1026 1486.3203 2813.7789 168.7718 -37.5957 -978.1149 0.0000 6187.5280 0.0000 11087.7908 0.0000 11087.7908 11087.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.00041611 0.00186427 DU -4.57253 92.1232 DUDX -22063.4 86.1219 98303.4 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1446.5447 1486.5528 2813.6590 168.7261 -37.5938 -977.4188 0.0000 6187.3633 0.0000 11087.8333 0.0000 11087.8333 11087.8333 0.0000 LINE MINIMIZER BRACKET: DX 4.1611e-05 0.00186427 DU -0.0424951 92.1232 DUDX -2128.54 86.1219 98303.4 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1447.0461 1486.3431 2813.7643 168.7670 -37.5955 -978.0455 0.0000 6187.5115 0.0000 11087.7909 0.0000 11087.7909 11087.7909 0.0000 LINE MINIMIZER BRACKET: DX 4.1611e-06 0.00186427 DU -0.000121124 92.1232 DUDX -135.333 86.1219 98303.4 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1447.0814 1486.3288 2813.7734 168.7700 -37.5957 -978.0890 0.0000 6187.5218 0.0000 11087.7907 0.0000 11087.7907 11087.7907 0.0000 LINE MINIMIZER BRACKET: DX 2.60613e-06 1.55498e-06 DU -0.000175407 5.42824e-05 DUDX -135.333 3.36596 86.1219 LINE MINIMIZER REDUCING GRADIENT FROM 18873.4 TO 18.8734 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1477.7724 1489.0985 2899.3423 172.2842 -37.6669 -999.7407 0.0000 6196.8512 0.0000 11197.9411 0.0000 11197.9411 11197.9411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261402 DU 0 110.15 DUDX -18873.4 -18873.4 103457 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1448.9611 1484.7318 2812.9823 168.0619 -37.6075 -982.0967 0.0000 6188.9260 0.0000 11083.9589 0.0000 11083.9589 11083.9589 0.0000 LINE MINIMIZER BRACKET: DX 0.000404312 0.00220971 DU -3.83185 113.982 DUDX -18873.4 -73.7728 103457 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1450.4306 1484.1728 2814.7073 167.8676 -37.6138 -984.1850 0.0000 6189.6995 0.0000 11085.0791 0.0000 11085.0791 11085.0791 0.0000 LINE MINIMIZER BRACKET: DX 0.000404312 0.000220971 DU -3.83185 1.12024 DUDX -18873.4 -73.7728 10214 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 1449.0939 1484.6659 2813.0861 168.0363 -37.6081 -982.3088 0.0000 6189.0032 0.0000 11083.9686 0.0000 11083.9686 11083.9686 0.0000 LINE MINIMIZER BRACKET: DX 0.000404312 2.20971e-05 DU -3.83185 0.00972472 DUDX -18873.4 -73.7728 954.764 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1448.9742 1484.7251 2812.9920 168.0593 -37.6076 -982.1179 0.0000 6188.9338 0.0000 11083.9588 0.0000 11083.9588 11083.9588 0.0000 LINE MINIMIZER BRACKET: DX 2.20971e-06 1.98874e-05 DU -5.00856e-05 0.00977481 DUDX -73.7728 29.0783 954.764 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1448.9705 1484.7269 2812.9893 168.0600 -37.6076 -982.1120 0.0000 6188.9316 0.0000 11083.9588 0.0000 11083.9588 11083.9588 0.0000 LINE MINIMIZER BRACKET: DX 1.58883e-06 6.20885e-07 DU -5.77421e-05 7.65643e-06 DUDX -73.7728 0.179126 29.0783 LINE MINIMIZER REDUCING GRADIENT FROM 18313.9 TO 18.3139 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1419.7852 1485.7883 2896.9338 176.9709 -37.6475 -938.0894 0.0000 6198.1372 0.0000 11201.8786 0.0000 11201.8786 11201.8786 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00264549 DU 0 117.92 DUDX -18313.9 -18313.9 105525 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1441.2763 1482.7856 2811.9204 168.2261 -37.6141 -976.3150 0.0000 6190.2340 0.0000 11080.5134 0.0000 11080.5134 11080.5134 0.0000 LINE MINIMIZER BRACKET: DX 0.000385204 0.00226029 DU -3.44546 121.365 DUDX -18313.9 397.479 105525 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1441.9931 1482.9478 2811.8156 168.1918 -37.6135 -976.9039 0.0000 6190.1032 0.0000 11080.5339 0.0000 11080.5339 11080.5339 0.0000 LINE MINIMIZER BRACKET: DX 3.85204e-05 0.00226029 DU -0.0205623 121.365 DUDX -1465.95 397.479 105525 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1441.4282 1482.8196 2811.8941 168.2185 -37.6140 -976.4408 0.0000 6190.2061 0.0000 11080.5117 0.0000 11080.5117 11080.5117 0.0000 LINE MINIMIZER BRACKET: DX 3.03e-05 8.22043e-06 DU -0.0222044 0.00164207 DUDX -1465.95 -0.0276329 397.479 LINE MINIMIZER REDUCING GRADIENT FROM 16488.1 TO 16.4881 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1477.0919 1489.7017 2903.5875 181.8276 -37.6575 -998.8836 0.0000 6199.4266 0.0000 11215.0941 0.0000 11215.0941 11215.0941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00288447 DU 0 134.582 DUDX -16488.1 -16488.1 109201 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1443.2380 1481.8079 2810.0415 168.7514 -37.6205 -980.1633 0.0000 6191.3739 0.0000 11077.4289 0.0000 11077.4289 11077.4289 0.0000 LINE MINIMIZER BRACKET: DX 0.000376584 0.00250788 DU -3.08282 137.665 DUDX -16488.1 109.964 109201 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1443.0186 1481.8833 2810.0384 168.6810 -37.6198 -979.8022 0.0000 6191.2566 0.0000 11077.4560 0.0000 11077.4560 11077.4560 0.0000 LINE MINIMIZER BRACKET: DX 3.76584e-05 0.00250788 DU -0.0270675 137.665 DUDX -1548.12 109.964 109201 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 1443.2156 1481.8152 2810.0393 168.7442 -37.6204 -980.1273 0.0000 6191.3622 0.0000 11077.4288 0.0000 11077.4288 11077.4288 0.0000 LINE MINIMIZER BRACKET: DX 3.38926e-05 3.76584e-06 DU -0.0271832 0.000115729 DUDX -1548.12 -55.8205 109.964 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1443.2228 1481.8128 2810.0400 168.7465 -37.6204 -980.1389 0.0000 6191.3660 0.0000 11077.4288 0.0000 11077.4288 11077.4288 0.0000 LINE MINIMIZER BRACKET: DX 1.21437e-06 2.55147e-06 DU -1.29825e-05 0.000128711 DUDX -55.8205 -2.35951 109.964 LINE MINIMIZER REDUCING GRADIENT FROM 13720.2 TO 13.7202 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1495.2638 1487.8015 2898.8899 172.4135 -37.6621 -1013.8587 0.0000 6200.7542 0.0000 11203.6022 0.0000 11203.6022 11203.6022 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339771 DU 0 126.173 DUDX -13720.2 -13720.2 86992.7 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1446.9411 1480.4007 2809.6109 168.0855 -37.6268 -985.6768 0.0000 6192.5940 0.0000 11074.3286 0.0000 11074.3286 11074.3286 0.0000 LINE MINIMIZER BRACKET: DX 0.000458333 0.00293937 DU -3.1002 129.274 DUDX -13720.2 181.575 86992.7 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1446.5230 1480.5109 2809.4758 168.1352 -37.6262 -985.1374 0.0000 6192.4706 0.0000 11074.3520 0.0000 11074.3520 11074.3520 0.0000 LINE MINIMIZER BRACKET: DX 4.58333e-05 0.00293937 DU -0.0234772 129.274 DUDX -1205.63 181.575 86992.7 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1446.8858 1480.4147 2809.5910 168.0918 -37.6267 -985.6064 0.0000 6192.5778 0.0000 11074.3280 0.0000 11074.3280 11074.3280 0.0000 LINE MINIMIZER BRACKET: DX 3.98358e-05 5.9975e-06 DU -0.0240211 0.000543962 DUDX -1205.63 0.0951983 181.575 LINE MINIMIZER REDUCING GRADIENT FROM 13321.1 TO 13.3211 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1408.3879 1486.2631 2881.0685 177.1725 -37.7450 -913.0039 0.0000 6202.0763 0.0000 11204.2195 0.0000 11204.2195 11204.2195 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00343632 DU 0 129.891 DUDX -13321.1 -13321.1 89735.7 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1437.8428 1478.8929 2808.3897 168.1832 -37.6429 -978.1418 0.0000 6193.7771 0.0000 11071.3010 0.0000 11071.3010 11071.3010 0.0000 LINE MINIMIZER BRACKET: DX 0.000447721 0.0029886 DU -3.02706 132.919 DUDX -13321.1 -184.901 89735.7 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1432.4755 1478.2581 2809.3272 168.4248 -37.6536 -972.8532 0.0000 6194.5840 0.0000 11072.5628 0.0000 11072.5628 11072.5628 0.0000 LINE MINIMIZER BRACKET: DX 0.000447721 0.00029886 DU -3.02706 1.26182 DUDX -13321.1 -184.901 8635.84 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1437.2820 1478.8157 2808.4206 168.2008 -37.6440 -977.6241 0.0000 6193.8576 0.0000 11071.3086 0.0000 11071.3086 11071.3086 0.0000 LINE MINIMIZER BRACKET: DX 0.000447721 2.9886e-05 DU -3.02706 0.00765287 DUDX -13321.1 -184.901 695.346 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 1437.7248 1478.8764 2808.3950 168.1868 -37.6432 -978.0334 0.0000 6193.7940 0.0000 11071.3004 0.0000 11071.3004 11071.3004 0.0000 LINE MINIMIZER BRACKET: DX 6.26569e-06 2.36203e-05 DU -0.000566103 0.00821898 DUDX -184.901 -0.389027 695.346 LINE MINIMIZER REDUCING GRADIENT FROM 10228.5 TO 10.2285 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1559.0837 1486.6328 2931.0806 177.8189 -37.7825 -1048.3624 0.0000 6203.9402 0.0000 11272.4113 0.0000 11272.4113 11272.4113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00438718 DU 0 201.111 DUDX -10228.5 -10228.5 100197 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1446.3069 1477.9136 2808.2526 167.9490 -37.6577 -988.1993 0.0000 6194.7761 0.0000 11069.3413 0.0000 11069.3413 11069.3413 0.0000 LINE MINIMIZER BRACKET: DX 0.000438718 0.00394846 DU -1.95915 203.07 DUDX -10228.5 1280.46 100197 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1445.3114 1478.0019 2808.1302 167.9620 -37.6561 -987.1058 0.0000 6194.6663 0.0000 11069.3099 0.0000 11069.3099 11069.3099 0.0000 LINE MINIMIZER BRACKET: DX 0.000389835 4.88821e-05 DU -1.99053 0.0313799 DUDX -10228.5 3.15378 1280.46 LINE MINIMIZER REDUCING GRADIENT FROM 10225.7 TO 10.2257 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1455.4644 1496.2621 2895.7614 177.8798 -37.8130 -954.2789 0.0000 6205.1159 0.0000 11238.3919 0.0000 11238.3919 11238.3919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.004312 DU 0 169.082 DUDX -10225.7 -10225.7 88663.8 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1442.6947 1477.8967 2806.5214 167.8893 -37.6730 -986.0165 0.0000 6195.7125 0.0000 11067.0252 0.0000 11067.0252 11067.0252 0.0000 LINE MINIMIZER BRACKET: DX 0.000445946 0.00386605 DU -2.28473 171.367 DUDX -10225.7 -18.0653 88663.8 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1441.1088 1478.1775 2807.1268 168.0304 -37.6875 -984.6513 0.0000 6196.6260 0.0000 11068.7308 0.0000 11068.7308 11068.7308 0.0000 LINE MINIMIZER BRACKET: DX 0.000445946 0.000386605 DU -2.28473 1.70563 DUDX -10225.7 -18.0653 8843.2 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1442.5076 1477.9092 2806.4983 167.8949 -37.6744 -985.8976 0.0000 6195.8036 0.0000 11067.0416 0.0000 11067.0416 11067.0416 0.0000 LINE MINIMIZER BRACKET: DX 0.000445946 3.86605e-05 DU -2.28473 0.0164206 DUDX -10225.7 -18.0653 867.633 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1442.6757 1477.8978 2806.5183 167.8898 -37.6731 -986.0047 0.0000 6195.7216 0.0000 11067.0253 0.0000 11067.0253 11067.0253 0.0000 LINE MINIMIZER BRACKET: DX 0.000445946 3.86605e-06 DU -2.28473 9.88537e-05 DUDX -10225.7 -18.0653 70.4998 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1442.6907 1477.8969 2806.5207 167.8894 -37.6730 -986.0140 0.0000 6195.7144 0.0000 11067.0251 0.0000 11067.0251 11067.0251 0.0000 LINE MINIMIZER BRACKET: DX 8.00291e-07 3.06576e-06 DU -6.83733e-06 0.000105691 DUDX -18.0653 0.268023 70.4998 LINE MINIMIZER REDUCING GRADIENT FROM 10372.7 TO 10.3727 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 1407.6760 1474.9396 2894.8677 174.5846 -37.6987 -908.4551 0.0000 6206.6363 0.0000 11212.5505 0.0000 11212.5505 11212.5505 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419472 DU 0 145.525 DUDX -10372.7 -10372.7 80242.7 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1435.3343 1475.4523 2805.9744 167.5753 -37.6767 -979.1002 0.0000 6196.9321 0.0000 11064.4916 0.0000 11064.4916 11064.4916 0.0000 LINE MINIMIZER BRACKET: DX 0.000482754 0.00371197 DU -2.53354 148.059 DUDX -10372.7 -114.289 80242.7 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1430.2653 1473.9448 2807.4400 167.5257 -37.6795 -973.4528 0.0000 6197.8754 0.0000 11065.9190 0.0000 11065.9190 11065.9190 0.0000 LINE MINIMIZER BRACKET: DX 0.000482754 0.000371197 DU -2.53354 1.42741 DUDX -10372.7 -114.289 7810.45 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1434.8044 1475.2870 2806.0471 167.5628 -37.6770 -978.5485 0.0000 6197.0262 0.0000 11064.5020 0.0000 11064.5020 11064.5020 0.0000 LINE MINIMIZER BRACKET: DX 0.000482754 3.71197e-05 DU -2.53354 0.0104461 DUDX -10372.7 -114.289 676.754 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1435.2575 1475.4283 2805.9839 167.5734 -37.6768 -979.0207 0.0000 6196.9457 0.0000 11064.4913 0.0000 11064.4913 11064.4913 0.0000 LINE MINIMIZER BRACKET: DX 5.36051e-06 3.17592e-05 DU -0.000308484 0.0107546 DUDX -114.289 -0.0724083 676.754 LINE MINIMIZER REDUCING GRADIENT FROM 10676 TO 10.676 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1565.2594 1490.3647 2901.4784 173.3049 -37.7223 -1076.1923 0.0000 6207.9463 0.0000 11224.4390 0.0000 11224.4390 11224.4390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00403433 DU 0 159.948 DUDX -10676 -10676 89260.7 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1445.4704 1475.0233 2805.2423 167.0405 -37.6825 -990.9355 0.0000 6198.0755 0.0000 11062.2340 0.0000 11062.2340 11062.2340 0.0000 LINE MINIMIZER BRACKET: DX 0.000427943 0.00360638 DU -2.25726 162.205 DUDX -10676 120.457 89260.7 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1444.4111 1475.0426 2805.1989 167.0817 -37.6819 -989.7627 0.0000 6197.9622 0.0000 11062.2519 0.0000 11062.2519 11062.2519 0.0000 LINE MINIMIZER BRACKET: DX 4.27943e-05 0.00360638 DU -0.0179146 162.205 DUDX -957.441 120.457 89260.7 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1445.3516 1475.0252 2805.2362 167.0450 -37.6824 -990.8046 0.0000 6198.0629 0.0000 11062.2338 0.0000 11062.2338 11062.2338 0.0000 LINE MINIMIZER BRACKET: DX 3.80131e-05 4.7812e-06 DU -0.0181837 0.000269083 DUDX -957.441 0.0493218 120.457 LINE MINIMIZER REDUCING GRADIENT FROM 9575.4 TO 9.5754 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1412.2201 1472.8732 2914.1967 178.8955 -37.7884 -926.5167 0.0000 6209.4955 0.0000 11223.3759 0.0000 11223.3759 11223.3759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044585 DU 0 161.142 DUDX -9575.4 -9575.4 81464.3 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 1438.9429 1472.9713 2804.1776 167.2092 -37.6945 -984.8284 0.0000 6199.2226 0.0000 11060.0007 0.0000 11060.0007 11060.0007 0.0000 LINE MINIMIZER BRACKET: DX 0.000466904 0.00399159 DU -2.23308 163.375 DUDX -9575.4 13.3413 81464.3 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1439.5529 1473.1575 2804.1515 167.1814 -37.6933 -985.4337 0.0000 6199.1062 0.0000 11060.0225 0.0000 11060.0225 11060.0225 0.0000 LINE MINIMIZER BRACKET: DX 4.66904e-05 0.00399159 DU -0.0217947 163.375 DUDX -946.386 13.3413 81464.3 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1439.0036 1472.9897 2804.1737 167.2063 -37.6944 -984.8890 0.0000 6199.2109 0.0000 11060.0009 0.0000 11060.0009 11060.0009 0.0000 LINE MINIMIZER BRACKET: DX 4.66904e-06 0.00399159 DU -0.000171822 163.375 DUDX -82.6385 13.3413 81464.3 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1438.9510 1472.9737 2804.1771 167.2088 -37.6945 -984.8365 0.0000 6199.2210 0.0000 11060.0007 0.0000 11060.0007 11060.0007 0.0000 LINE MINIMIZER BRACKET: DX 6.21151e-07 0.00399159 DU -9.40807e-06 163.375 DUDX 0.572376 13.3413 81464.3 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1438.9429 1472.9713 2804.1776 167.2092 -37.6945 -984.8284 0.0000 6199.2226 0.0000 11060.0007 0.0000 11060.0007 11060.0007 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 11219.8 TO 11.2198 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1435.7200 1474.5148 2894.1497 175.8862 -37.7929 -960.1492 0.0000 6211.0779 0.0000 11193.4064 0.0000 11193.4064 11193.4064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377931 DU 0 133.406 DUDX -11219.8 -11219.8 80978.7 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1435.6156 1471.2255 2803.0342 167.1463 -37.7075 -982.4577 0.0000 6200.6102 0.0000 11057.4667 0.0000 11057.4667 11057.4667 0.0000 LINE MINIMIZER BRACKET: DX 0.000455764 0.00332354 DU -2.53396 135.94 DUDX -11219.8 99.3575 80978.7 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1435.9123 1471.3763 2802.9978 167.1388 -37.7062 -982.7020 0.0000 6200.4709 0.0000 11057.4880 0.0000 11057.4880 11057.4880 0.0000 LINE MINIMIZER BRACKET: DX 4.55764e-05 0.00332354 DU -0.0212636 135.94 DUDX -1032.23 99.3575 80978.7 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1435.6449 1471.2404 2803.0291 167.1454 -37.7073 -982.4822 0.0000 6200.5963 0.0000 11057.4665 0.0000 11057.4665 11057.4665 0.0000 LINE MINIMIZER BRACKET: DX 4.10188e-05 4.55764e-06 DU -0.0214406 0.000176962 DUDX -1032.23 -13.7961 99.3575 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1435.6411 1471.2384 2803.0297 167.1455 -37.7073 -982.4790 0.0000 6200.5981 0.0000 11057.4665 0.0000 11057.4665 11057.4665 0.0000 LINE MINIMIZER BRACKET: DX 4.10188e-05 5.97427e-07 DU -0.0214406 1.33397e-06 DUDX -1032.23 -13.7961 1.03641 LINE MINIMIZER REDUCING GRADIENT FROM 13769.8 TO 13.7698 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 1521.4403 1476.9696 2885.8768 174.0916 -37.8017 -1053.1461 0.0000 6212.7989 0.0000 11180.2294 0.0000 11180.2294 11180.2294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00307663 DU 0 122.763 DUDX -13769.8 -13769.8 92981.7 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1443.9725 1470.2205 2801.8716 167.0159 -37.7206 -992.7056 0.0000 6202.1178 0.0000 11054.7721 0.0000 11054.7721 11054.7721 0.0000 LINE MINIMIZER BRACKET: DX 0.000394666 0.00268196 DU -2.69448 125.457 DUDX -13769.8 109.752 92981.7 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1443.1041 1470.2991 2801.8299 167.0153 -37.7193 -991.6993 0.0000 6201.9652 0.0000 11054.7951 0.0000 11054.7951 11054.7951 0.0000 LINE MINIMIZER BRACKET: DX 3.94666e-05 0.00268196 DU -0.0230247 125.457 DUDX -1276.56 109.752 92981.7 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1443.8853 1470.2282 2801.8658 167.0157 -37.7205 -992.6052 0.0000 6202.1026 0.0000 11054.7719 0.0000 11054.7719 11054.7719 0.0000 LINE MINIMIZER BRACKET: DX 3.55199e-05 3.94666e-06 DU -0.0231745 0.000149793 DUDX -1276.56 -28.8603 109.752 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1443.9041 1470.2265 2801.8670 167.0158 -37.7205 -992.6269 0.0000 6202.1059 0.0000 11054.7719 0.0000 11054.7719 11054.7719 0.0000 LINE MINIMIZER BRACKET: DX 8.5237e-07 3.09429e-06 DU -5.35888e-06 0.000155152 DUDX -28.8603 1.07661 109.752 LINE MINIMIZER REDUCING GRADIENT FROM 13521.4 TO 13.5214 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1428.7389 1465.5526 2864.2458 173.1631 -37.7876 -962.2554 0.0000 6214.8584 0.0000 11146.5160 0.0000 11146.5160 11146.5160 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00310662 DU 0 91.744 DUDX -13521.4 -13521.4 72510.6 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1438.5006 1467.5164 2800.7605 166.9525 -37.7326 -988.5826 0.0000 6204.0538 0.0000 11051.4686 0.0000 11051.4686 11051.4686 0.0000 LINE MINIMIZER BRACKET: DX 0.000487837 0.00261879 DU -3.30335 95.0474 DUDX -13521.4 -16.1418 72510.6 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1436.0618 1466.3649 2801.8465 167.0758 -37.7388 -986.3032 0.0000 6205.1081 0.0000 11052.4150 0.0000 11052.4150 11052.4150 0.0000 LINE MINIMIZER BRACKET: DX 0.000487837 0.000261879 DU -3.30335 0.946391 DUDX -13521.4 -16.1418 7244.93 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1438.2421 1467.3917 2800.8163 166.9598 -37.7332 -988.3581 0.0000 6204.1590 0.0000 11051.4776 0.0000 11051.4776 11051.4776 0.0000 LINE MINIMIZER BRACKET: DX 0.000487837 2.61879e-05 DU -3.30335 0.00908008 DUDX -13521.4 -16.1418 709.669 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1438.4746 1467.5038 2800.7656 166.9531 -37.7326 -988.5602 0.0000 6204.0643 0.0000 11051.4686 0.0000 11051.4686 11051.4686 0.0000 LINE MINIMIZER BRACKET: DX 0.000487837 2.61879e-06 DU -3.30335 4.98991e-05 DUDX -13521.4 -16.1418 56.4361 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 1438.4946 1467.5135 2800.7617 166.9526 -37.7326 -988.5775 0.0000 6204.0562 0.0000 11051.4686 0.0000 11051.4686 11051.4686 0.0000 LINE MINIMIZER BRACKET: DX 6.00521e-07 2.01826e-06 DU -2.77001e-06 5.26691e-05 DUDX -16.1418 0.501147 56.4361 LINE MINIMIZER REDUCING GRADIENT FROM 15116.8 TO 15.1168 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1432.4519 1464.9206 2878.0191 172.1497 -37.8108 -964.8845 0.0000 6216.7228 0.0000 11161.5688 0.0000 11161.5688 11161.5688 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273659 DU 0 110.1 DUDX -15116.8 -15116.8 95403.8 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1434.9745 1465.4155 2799.4915 166.6683 -37.7447 -985.9010 0.0000 6205.7374 0.0000 11048.6415 0.0000 11048.6415 11048.6415 0.0000 LINE MINIMIZER BRACKET: DX 0.000373702 0.00236289 DU -2.82706 112.927 DUDX -15116.8 -4.97354 95403.8 LINE MINIMIZER REDUCING GRADIENT FROM 13225.9 TO 13.2259 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1512.7691 1462.0544 2862.6031 176.6102 -37.8061 -1051.7175 0.0000 6218.2776 0.0000 11142.7908 0.0000 11142.7908 11142.7908 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030369 DU 0 94.1493 DUDX -13225.9 -13225.9 73973.9 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1443.8016 1463.2132 2798.2166 167.1906 -37.7553 -996.5378 0.0000 6207.5619 0.0000 11045.6909 0.0000 11045.6909 11045.6909 0.0000 LINE MINIMIZER BRACKET: DX 0.00045408 0.00258282 DU -2.95063 97.0999 DUDX -13225.9 217.691 73973.9 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1442.8748 1463.4067 2798.1697 167.1229 -37.7542 -995.4871 0.0000 6207.3786 0.0000 11045.7114 0.0000 11045.7114 11045.7114 0.0000 LINE MINIMIZER BRACKET: DX 4.5408e-05 0.00258282 DU -0.0205531 97.0999 DUDX -1123.22 217.691 73973.9 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1443.6504 1463.2443 2798.2064 167.1794 -37.7551 -996.3674 0.0000 6207.5321 0.0000 11045.6901 0.0000 11045.6901 11045.6901 0.0000 LINE MINIMIZER BRACKET: DX 3.80348e-05 7.37324e-06 DU -0.0213451 0.000791906 DUDX -1123.22 0.0153412 217.691 LINE MINIMIZER REDUCING GRADIENT FROM 13475.8 TO 13.4758 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1414.6891 1461.8228 2843.5748 171.4646 -37.8390 -956.2310 0.0000 6219.8232 0.0000 11117.3046 0.0000 11117.3046 11117.3046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00289307 DU 0 71.6145 DUDX -13475.8 -13475.8 62824.6 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1435.7034 1461.1714 2796.5039 167.0073 -37.7716 -989.9975 0.0000 6209.6424 0.0000 11042.2593 0.0000 11042.2593 11042.2593 0.0000 LINE MINIMIZER BRACKET: DX 0.000509898 0.00238317 DU -3.4308 75.0453 DUDX -13475.8 19.4391 62824.6 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1436.4436 1461.3436 2796.4864 167.0066 -37.7700 -990.6477 0.0000 6209.4303 0.0000 11042.2927 0.0000 11042.2927 11042.2927 0.0000 LINE MINIMIZER BRACKET: DX 5.09898e-05 0.00238317 DU -0.0333919 75.0453 DUDX -1330.14 19.4391 62824.6 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 1435.7769 1461.1882 2796.5003 167.0071 -37.7715 -990.0627 0.0000 6209.6212 0.0000 11042.2595 0.0000 11042.2595 11042.2595 0.0000 LINE MINIMIZER BRACKET: DX 5.09898e-06 0.00238317 DU -0.000229547 75.0453 DUDX -115.518 19.4391 62824.6 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1435.7145 1461.1739 2796.5034 167.0073 -37.7716 -990.0074 0.0000 6209.6392 0.0000 11042.2593 0.0000 11042.2593 11042.2593 0.0000 LINE MINIMIZER BRACKET: DX 4.33011e-06 7.68879e-07 DU -0.000250689 2.11416e-05 DUDX -115.518 -0.911123 19.4391 LINE MINIMIZER REDUCING GRADIENT FROM 14333.2 TO 14.3332 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1453.6781 1461.9944 2853.9952 170.2604 -37.8570 -1000.4057 0.0000 6221.9090 0.0000 11123.5744 0.0000 11123.5744 11123.5744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265232 DU 0 81.3151 DUDX -14333.2 -14333.2 75403.4 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1436.1314 1459.6970 2795.5478 166.5758 -37.7867 -992.4706 0.0000 6211.5437 0.0000 11039.2385 0.0000 11039.2385 11039.2385 0.0000 LINE MINIMIZER BRACKET: DX 0.000422483 0.00222983 DU -3.02081 84.3359 DUDX -14333.2 33.6346 75403.4 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1436.0483 1459.8173 2795.4700 166.6028 -37.7852 -992.2382 0.0000 6211.3524 0.0000 11039.2674 0.0000 11039.2674 11039.2674 0.0000 LINE MINIMIZER BRACKET: DX 4.22483e-05 0.00222983 DU -0.028944 84.3359 DUDX -1403.07 33.6346 75403.4 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1436.1227 1459.7087 2795.5383 166.5784 -37.7865 -992.4475 0.0000 6211.5245 0.0000 11039.2386 0.0000 11039.2386 11039.2386 0.0000 LINE MINIMIZER BRACKET: DX 4.22483e-06 0.00222983 DU -0.000178854 84.3359 DUDX -110.035 33.6346 75403.4 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1436.1295 1459.6996 2795.5456 166.5764 -37.7866 -992.4655 0.0000 6211.5394 0.0000 11039.2384 0.0000 11039.2384 11039.2384 0.0000 LINE MINIMIZER BRACKET: DX 3.28957e-06 9.35261e-07 DU -0.000184544 5.69069e-06 DUDX -110.035 1.83029 33.6346 LINE MINIMIZER REDUCING GRADIENT FROM 12594.6 TO 12.5946 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1487.8412 1455.2896 2853.0306 177.3208 -37.8633 -1030.6541 0.0000 6223.8482 0.0000 11128.8130 0.0000 11128.8130 11128.8130 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294409 DU 0 89.5745 DUDX -12594.6 -12594.6 72956 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1441.2484 1457.5926 2794.3430 167.2146 -37.7993 -999.3466 0.0000 6213.2945 0.0000 11036.5473 0.0000 11036.5473 11036.5473 0.0000 LINE MINIMIZER BRACKET: DX 0.000430962 0.00251313 DU -2.69115 92.2657 DUDX -12594.6 98.6168 72956 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1440.6989 1457.7809 2794.3133 167.1363 -37.7980 -998.6793 0.0000 6213.1183 0.0000 11036.5704 0.0000 11036.5704 11036.5704 0.0000 LINE MINIMIZER BRACKET: DX 4.30962e-05 0.00251313 DU -0.0230745 92.2657 DUDX -1168.83 98.6168 72956 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 1441.1931 1457.6112 2794.3385 167.2067 -37.7991 -999.2801 0.0000 6213.2769 0.0000 11036.5472 0.0000 11036.5472 11036.5472 0.0000 LINE MINIMIZER BRACKET: DX 3.87865e-05 4.30962e-06 DU -0.0232193 0.000144776 DUDX -1168.83 -28.1077 98.6168 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1441.2057 1457.6070 2794.3395 167.2085 -37.7992 -999.2953 0.0000 6213.2809 0.0000 11036.5471 0.0000 11036.5471 11036.5471 0.0000 LINE MINIMIZER BRACKET: DX 9.81612e-07 3.328e-06 DU -2.39696e-05 0.000168745 DUDX -28.1077 0.756964 98.6168 LINE MINIMIZER REDUCING GRADIENT FROM 12447.2 TO 12.4472 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1400.3515 1454.9914 2844.9013 168.6966 -37.8761 -942.6536 0.0000 6225.5038 0.0000 11113.9149 0.0000 11113.9149 11113.9149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00289902 DU 0 77.3678 DUDX -12447.2 -12447.2 66366 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1432.0836 1455.6593 2793.7821 166.5966 -37.8129 -991.8408 0.0000 6215.1759 0.0000 11033.6438 0.0000 11033.6438 11033.6438 0.0000 LINE MINIMIZER BRACKET: DX 0.000461032 0.00243799 DU -2.90338 80.2712 DUDX -12447.2 -133.499 66366 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1427.6591 1454.8634 2794.7953 166.4012 -37.8199 -987.6759 0.0000 6216.1856 0.0000 11034.4087 0.0000 11034.4087 11034.4087 0.0000 LINE MINIMIZER BRACKET: DX 0.000461032 0.000243799 DU -2.90338 0.764929 DUDX -12447.2 -133.499 6412.58 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1431.6287 1455.5724 2793.8427 166.5730 -37.8136 -991.4313 0.0000 6215.2766 0.0000 11033.6485 0.0000 11033.6485 11033.6485 0.0000 LINE MINIMIZER BRACKET: DX 0.000461032 2.43799e-05 DU -2.90338 0.00470071 DUDX -12447.2 -133.499 520.064 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1431.9903 1455.6414 2793.7938 166.5917 -37.8130 -991.7571 0.0000 6215.1965 0.0000 11033.6434 0.0000 11033.6434 11033.6434 0.0000 LINE MINIMIZER BRACKET: DX 4.98711e-06 1.93928e-05 DU -0.000330715 0.00503142 DUDX -133.499 0.173979 520.064 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 13825.2 TO 13.8252 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1534.1549 1466.5936 2984.9236 188.9377 -37.7829 -1048.8895 0.0000 6215.2918 0.0000 11303.2291 0.0000 11303.2291 11303.2291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265641 DU 0 269.586 DUDX -13825.2 -13825.2 212009 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1439.7376 1455.7335 2793.1790 167.1463 -37.8100 -1000.0491 0.0000 6215.2014 0.0000 11033.1387 0.0000 11033.1387 11033.1387 0.0000 LINE MINIMIZER BRACKET: DX 0.000265641 0.00239077 DU -0.504767 270.09 DUDX -13825.2 9986.3 212009 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1436.4161 1455.6682 2792.8880 166.8662 -37.8113 -996.6460 0.0000 6215.1992 0.0000 11032.5804 0.0000 11032.5804 11032.5804 0.0000 LDB: ============= START OF LOAD BALANCING ============== 9.6514 LDB: ============== END OF LOAD BALANCING =============== 9.65143 LDB: =============== DONE WITH MIGRATION ================ 9.65155 LINE MINIMIZER BRACKET: DX 0.000154053 0.000111588 DU -1.06301 0.558242 DUDX -13825.2 12.1607 9986.3 LINE MINIMIZER REDUCING GRADIENT FROM 2857.28 TO 2.85728 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 0.0237383 s/step 0.274749 days/ns 80.9414 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1729.0842 1566.8530 3101.5458 199.0660 -37.6730 -1000.0927 0.0000 6215.8644 0.0000 11774.6478 0.0000 11774.6478 11774.6478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0163266 DU 0 742.067 DUDX -2857.28 -2857.28 93378.2 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1439.8462 1456.5569 2795.2093 166.4936 -37.7972 -999.7117 0.0000 6215.2498 0.0000 11035.8468 0.0000 11035.8468 11035.8468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163266 DU 0 3.26641 DUDX -2857.28 -2857.28 6856.46 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1436.8284 1455.6930 2792.9067 166.6734 -37.8071 -997.6135 0.0000 6215.2137 0.0000 11031.8947 0.0000 11031.8947 11031.8947 0.0000 LINE MINIMIZER BRACKET: DX 0.000480137 0.00115252 DU -0.68573 3.95214 DUDX -2857.28 0.675801 6856.46 LINE MINIMIZER REDUCING GRADIENT FROM 3173.96 TO 3.17396 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1469.8778 1529.4079 3026.1898 192.9045 -37.6383 -877.4590 0.0000 6216.4340 0.0000 11519.7168 0.0000 11519.7168 11519.7168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0122299 DU 0 487.822 DUDX -3173.96 -3173.96 82623.9 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1427.9583 1455.1325 2793.8939 166.7819 -37.7903 -988.0057 0.0000 6215.3207 0.0000 11033.2915 0.0000 11033.2915 11033.2915 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122299 DU 0 1.39678 DUDX -3173.96 -3173.96 5460.69 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1433.2522 1455.2820 2792.6836 166.6476 -37.8009 -994.1364 0.0000 6215.2526 0.0000 11031.1807 0.0000 11031.1807 11031.1807 0.0000 LINE MINIMIZER BRACKET: DX 0.000449683 0.000773306 DU -0.713938 2.11072 DUDX -3173.96 -0.889334 5460.69 LINE MINIMIZER REDUCING GRADIENT FROM 3656.44 TO 3.65644 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1638.3041 1550.3181 3083.7366 204.9126 -37.5717 -1067.6379 0.0000 6217.2551 0.0000 11589.3170 0.0000 11589.3170 11589.3170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011861 DU 0 558.136 DUDX -3656.44 -3656.44 97360.4 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1441.8038 1454.2871 2795.1238 167.0611 -37.7783 -1003.0600 0.0000 6215.4276 0.0000 11032.8652 0.0000 11032.8652 11032.8652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011861 DU 0 1.68448 DUDX -3656.44 -3656.44 6502.76 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1436.0249 1454.6554 2792.8762 166.7124 -37.7928 -997.3919 0.0000 6215.3150 0.0000 11030.3992 0.0000 11030.3992 11030.3992 0.0000 LINE MINIMIZER BRACKET: DX 0.000427145 0.000758956 DU -0.781541 2.46602 DUDX -3656.44 -2.06869 6502.76 LINE MINIMIZER REDUCING GRADIENT FROM 3831.27 TO 3.83127 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1595.5116 1559.4705 3085.1725 189.1190 -37.6717 -996.6477 0.0000 6217.5316 0.0000 11612.4857 0.0000 11612.4857 11612.4857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116519 DU 0 582.086 DUDX -3831.27 -3831.27 103830 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 1438.8425 1455.0674 2794.3980 166.0926 -37.7811 -999.9439 0.0000 6215.5047 0.0000 11032.1802 0.0000 11032.1802 11032.1802 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116519 DU 0 1.781 DUDX -3831.27 -3831.27 6893.19 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1436.6972 1454.5457 2792.7198 166.4179 -37.7886 -998.3731 0.0000 6215.3820 0.0000 11029.6009 0.0000 11029.6009 11029.6009 0.0000 LINE MINIMIZER BRACKET: DX 0.00041645 0.00074874 DU -0.798271 2.57927 DUDX -3831.27 -1.71463 6893.19 LINE MINIMIZER REDUCING GRADIENT FROM 4140.37 TO 4.14037 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1441.7563 1517.7743 2974.8988 188.3571 -37.6939 -901.1701 0.0000 6217.8448 0.0000 11401.7672 0.0000 11401.7672 11401.7672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00906945 DU 0 372.166 DUDX -4140.37 -4140.37 85897.9 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1429.0526 1454.5164 2793.1798 166.4973 -37.7797 -991.1318 0.0000 6215.6005 0.0000 11029.9351 0.0000 11029.9351 11029.9351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000906945 DU 0 0.334188 DUDX -4140.37 -4140.37 4882.42 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1432.9635 1454.3572 2792.4357 166.3965 -37.7845 -995.1116 0.0000 6215.4815 0.0000 11028.7383 0.0000 11028.7383 11028.7383 0.0000 LINE MINIMIZER BRACKET: DX 0.000416413 0.000490532 DU -0.862593 1.19678 DUDX -4140.37 -1.41862 4882.42 LINE MINIMIZER REDUCING GRADIENT FROM 4189.67 TO 4.18967 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1542.8260 1512.4614 2898.0432 174.6629 -37.7105 -1042.9469 0.0000 6217.8640 0.0000 11265.2002 0.0000 11265.2002 11265.2002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0078619 DU 0 236.462 DUDX -4189.67 -4189.67 64295.4 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1437.6216 1455.2733 2792.5283 166.0009 -37.7777 -1001.2039 0.0000 6215.6966 0.0000 11028.1391 0.0000 11028.1391 11028.1391 0.0000 LINE MINIMIZER BRACKET: DX 0.00078619 0.00707571 DU -0.599246 237.061 DUDX -4189.67 2665.81 64295.4 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1435.6440 1454.7877 2792.2160 166.1230 -37.7803 -998.8710 0.0000 6215.6124 0.0000 11027.7317 0.0000 11027.7317 11027.7317 0.0000 LINE MINIMIZER BRACKET: DX 0.000480499 0.000305691 DU -1.00666 0.407412 DUDX -4189.67 -0.127691 2665.81 LINE MINIMIZER REDUCING GRADIENT FROM 4137.94 TO 4.13794 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1488.4828 1490.5943 2897.1565 177.8451 -37.6433 -1002.9241 0.0000 6218.0522 0.0000 11231.5635 0.0000 11231.5635 11231.5635 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00721629 DU 0 203.832 DUDX -4137.94 -4137.94 60353.3 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1436.0726 1454.2993 2792.8164 166.0773 -37.7672 -1000.2393 0.0000 6215.8352 0.0000 11027.0943 0.0000 11027.0943 11027.0943 0.0000 LINE MINIMIZER BRACKET: DX 0.000721629 0.00649466 DU -0.637391 204.469 DUDX -4137.94 2370.66 60353.3 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 1435.7917 1454.3727 2792.3402 166.0624 -37.7720 -999.7658 0.0000 6215.7535 0.0000 11026.7826 0.0000 11026.7826 11026.7826 0.0000 LINE MINIMIZER BRACKET: DX 0.000458756 0.000262873 DU -0.949035 0.311644 DUDX -4137.94 0.27246 2370.66 LINE MINIMIZER REDUCING GRADIENT FROM 4036.49 TO 4.03649 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1440.0835 1494.2601 2898.4159 179.8660 -37.6031 -951.7537 0.0000 6218.6999 0.0000 11241.9685 0.0000 11241.9685 11241.9685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00687201 DU 0 215.186 DUDX -4036.49 -4036.49 66418.2 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1430.9535 1454.7860 2792.0905 166.1775 -37.7558 -995.8345 0.0000 6216.0283 0.0000 11026.4454 0.0000 11026.4454 11026.4454 0.0000 LINE MINIMIZER BRACKET: DX 0.000687201 0.00618481 DU -0.337201 215.523 DUDX -4036.49 3055.18 66418.2 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1432.8941 1454.5106 2791.9000 166.0931 -37.7628 -997.5512 0.0000 6215.9094 0.0000 11025.9932 0.0000 11025.9932 11025.9932 0.0000 LINE MINIMIZER BRACKET: DX 0.000391149 0.000296052 DU -0.78946 0.452259 DUDX -4036.49 0.00706815 3055.18 LINE MINIMIZER REDUCING GRADIENT FROM 3304.44 TO 3.30444 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1533.0167 1492.7891 2895.2226 175.7831 -37.6023 -1051.1827 0.0000 6219.2211 0.0000 11227.2476 0.0000 11227.2476 11227.2476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00780971 DU 0 201.254 DUDX -3304.44 -3304.44 54697.2 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1438.0522 1455.0817 2792.1835 165.7721 -37.7474 -1003.8735 0.0000 6216.2199 0.0000 11025.6885 0.0000 11025.6885 11025.6885 0.0000 LINE MINIMIZER BRACKET: DX 0.000780971 0.00702874 DU -0.304662 201.559 DUDX -3304.44 2524.22 54697.2 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1435.6859 1454.7456 2791.7860 165.8763 -37.7541 -1001.1628 0.0000 6216.0848 0.0000 11025.2617 0.0000 11025.2617 11025.2617 0.0000 LINE MINIMIZER BRACKET: DX 0.000442755 0.000338216 DU -0.731528 0.426866 DUDX -3304.44 -0.0441016 2524.22 LINE MINIMIZER REDUCING GRADIENT FROM 3418.38 TO 3.41838 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1468.9822 1477.4884 2860.6030 175.6202 -37.6758 -991.0551 0.0000 6219.2628 0.0000 11173.2257 0.0000 11173.2257 11173.2257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00708119 DU 0 147.964 DUDX -3418.38 -3418.38 45398.4 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1434.7170 1454.1115 2791.8419 165.9972 -37.7468 -1000.7499 0.0000 6216.3813 0.0000 11024.5522 0.0000 11024.5522 11024.5522 0.0000 LINE MINIMIZER BRACKET: DX 0.000708119 0.00637307 DU -0.709452 148.673 DUDX -3418.38 1416.03 45398.4 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1434.9017 1454.2301 2791.6709 165.9421 -37.7490 -1000.8844 0.0000 6216.2940 0.0000 11024.4054 0.0000 11024.4054 11024.4054 0.0000 LINE MINIMIZER BRACKET: DX 0.000500767 0.000207352 DU -0.856213 0.146761 DUDX -3418.38 -0.494066 1416.03 LINE MINIMIZER REDUCING GRADIENT FROM 3793.89 TO 3.79389 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 1447.3026 1477.6243 2874.3344 177.3280 -37.6897 -982.3217 0.0000 6219.4610 0.0000 11176.0390 0.0000 11176.0390 11176.0390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00607291 DU 0 151.634 DUDX -3793.89 -3793.89 53642.2 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1432.8714 1454.0211 2791.6026 166.1070 -37.7436 -999.5978 0.0000 6216.5899 0.0000 11023.8506 0.0000 11023.8506 11023.8506 0.0000 LINE MINIMIZER BRACKET: DX 0.000607291 0.00546562 DU -0.554878 152.188 DUDX -3793.89 1966.4 53642.2 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1433.4834 1454.0289 2791.4162 166.0263 -37.7454 -1000.0509 0.0000 6216.4883 0.0000 11023.6467 0.0000 11023.6467 11023.6467 0.0000 LINE MINIMIZER BRACKET: DX 0.000399975 0.000207316 DU -0.758717 0.203839 DUDX -3793.89 0.0682585 1966.4 LINE MINIMIZER REDUCING GRADIENT FROM 3509.64 TO 3.50964 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1509.9036 1479.7345 2852.8991 172.6414 -37.6016 -1042.7755 0.0000 6219.8859 0.0000 11154.6873 0.0000 11154.6873 11154.6873 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00634289 DU 0 131.041 DUDX -3509.64 -3509.64 44715.4 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1437.4297 1454.2141 2791.2499 166.0032 -37.7316 -1005.0143 0.0000 6216.8072 0.0000 11022.9582 0.0000 11022.9582 11022.9582 0.0000 LINE MINIMIZER BRACKET: DX 0.000634289 0.0057086 DU -0.688551 131.729 DUDX -3509.64 1338.02 44715.4 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1436.2586 1454.1101 2791.1551 165.9943 -37.7355 -1003.6602 0.0000 6216.7187 0.0000 11022.8410 0.0000 11022.8410 11022.8410 0.0000 LINE MINIMIZER BRACKET: DX 0.000459198 0.000175091 DU -0.805727 0.117176 DUDX -3509.64 0.173748 1338.02 LINE MINIMIZER REDUCING GRADIENT FROM 4447.95 TO 4.44795 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1455.4091 1469.1632 2868.6847 176.3765 -37.5160 -991.3226 0.0000 6220.2617 0.0000 11161.0566 0.0000 11161.0566 11161.0566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00501603 DU 0 138.216 DUDX -4447.95 -4447.95 59478.5 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1434.9753 1453.4045 2791.1177 166.2342 -37.7142 -1002.8529 0.0000 6217.0504 0.0000 11022.2149 0.0000 11022.2149 11022.2149 0.0000 LINE MINIMIZER BRACKET: DX 0.000501603 0.00451443 DU -0.626069 138.842 DUDX -4447.95 1952.83 59478.5 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1435.2914 1453.5676 2790.9453 166.1425 -37.7207 -1003.1091 0.0000 6216.9487 0.0000 11022.0656 0.0000 11022.0656 11022.0656 0.0000 LINE MINIMIZER BRACKET: DX 0.000348596 0.000153008 DU -0.77544 0.149371 DUDX -4447.95 -0.334511 1952.83 LINE MINIMIZER REDUCING GRADIENT FROM 3784.51 TO 3.78451 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1427.2972 1467.3551 2833.3356 171.2975 -37.5163 -972.3036 0.0000 6220.6561 0.0000 11110.1216 0.0000 11110.1216 11110.1216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552657 DU 0 88.056 DUDX -3784.51 -3784.51 35695.1 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 1432.0729 1453.1886 2790.6585 166.0816 -37.7009 -1000.5367 0.0000 6217.2985 0.0000 11021.0625 0.0000 11021.0625 11021.0625 0.0000 LINE MINIMIZER BRACKET: DX 0.000552657 0.00497391 DU -1.00308 89.0591 DUDX -3784.51 154.623 35695.1 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1432.3706 1453.2089 2790.6419 166.0819 -37.7029 -1000.7988 0.0000 6217.2633 0.0000 11021.0648 0.0000 11021.0648 11021.0648 0.0000 LINE MINIMIZER BRACKET: DX 5.52657e-05 0.00497391 DU -0.00232317 89.0591 DUDX -239.328 154.623 35695.1 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1432.1893 1453.1961 2790.6508 166.0816 -37.7017 -1000.6399 0.0000 6217.2847 0.0000 11021.0608 0.0000 11021.0608 11021.0608 0.0000 LINE MINIMIZER BRACKET: DX 3.35394e-05 2.17262e-05 DU -0.00399869 0.00167552 DUDX -239.328 -0.249632 154.623 LINE MINIMIZER REDUCING GRADIENT FROM 4750.7 TO 4.7507 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1496.3276 1470.0963 2818.5218 168.0207 -37.5944 -1050.7661 0.0000 6221.2368 0.0000 11085.8426 0.0000 11085.8426 11085.8426 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00415163 DU 0 64.7818 DUDX -4750.7 -4750.7 35921.2 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1437.4438 1453.5399 2790.2905 165.7861 -37.6899 -1007.1815 0.0000 6217.7234 0.0000 11019.9123 0.0000 11019.9123 11019.9123 0.0000 LINE MINIMIZER BRACKET: DX 0.000484487 0.00366714 DU -1.14853 65.9304 DUDX -4750.7 8.64083 35921.2 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1436.8919 1453.4862 2790.2836 165.8094 -37.6911 -1006.5359 0.0000 6217.6792 0.0000 11019.9234 0.0000 11019.9234 11019.9234 0.0000 LINE MINIMIZER BRACKET: DX 4.84487e-05 0.00366714 DU -0.0111118 65.9304 DUDX -467.091 8.64083 35921.2 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1437.3883 1453.5343 2790.2894 165.7883 -37.6900 -1007.1170 0.0000 6217.7189 0.0000 11019.9124 0.0000 11019.9124 11019.9124 0.0000 LINE MINIMIZER BRACKET: DX 4.84487e-06 0.00366714 DU -6.93737e-05 65.9304 DUDX -38.9305 8.64083 35921.2 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1437.4334 1453.5388 2790.2903 165.7865 -37.6899 -1007.1693 0.0000 6217.7225 0.0000 11019.9123 0.0000 11019.9123 11019.9123 0.0000 LINE MINIMIZER BRACKET: DX 3.9332e-06 9.11673e-07 DU -6.98459e-05 4.7227e-07 DUDX -38.9305 -0.310762 8.64083 LINE MINIMIZER REDUCING GRADIENT FROM 4781.62 TO 4.78162 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1416.0135 1463.8567 2818.6858 170.4032 -37.6467 -967.2174 0.0000 6221.5464 0.0000 11085.6416 0.0000 11085.6416 11085.6416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397694 DU 0 65.7293 DUDX -4781.62 -4781.62 37890.6 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1432.8000 1453.4169 2789.7153 165.8374 -37.6857 -1003.3713 0.0000 6218.1305 0.0000 11018.8430 0.0000 11018.8430 11018.8430 0.0000 LINE MINIMIZER BRACKET: DX 0.000446198 0.00353075 DU -1.0693 66.7986 DUDX -4781.62 -10.5442 37890.6 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 1429.5317 1453.5494 2789.9374 165.9611 -37.6823 -1000.2482 0.0000 6218.4571 0.0000 11019.5062 0.0000 11019.5062 11019.5062 0.0000 LINE MINIMIZER BRACKET: DX 0.000446198 0.000353075 DU -1.0693 0.663267 DUDX -4781.62 -10.5442 3768.12 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1432.4573 1453.4210 2789.7106 165.8464 -37.6854 -1003.0637 0.0000 6218.1630 0.0000 11018.8493 0.0000 11018.8493 11018.8493 0.0000 LINE MINIMIZER BRACKET: DX 0.000446198 3.53075e-05 DU -1.0693 0.00629738 DUDX -4781.62 -10.5442 367.191 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1432.7655 1453.4172 2789.7145 165.8382 -37.6857 -1003.3406 0.0000 6218.1337 0.0000 11018.8430 0.0000 11018.8430 11018.8430 0.0000 LINE MINIMIZER BRACKET: DX 0.000446198 3.53075e-06 DU -1.0693 2.81265e-05 DUDX -4781.62 -10.5442 27.2279 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1432.7902 1453.4170 2789.7151 165.8376 -37.6857 -1003.3625 0.0000 6218.1314 0.0000 11018.8430 0.0000 11018.8430 11018.8430 0.0000 LINE MINIMIZER BRACKET: DX 1.00562e-06 2.52512e-06 DU -5.56385e-06 3.36904e-05 DUDX -10.5442 0.213963 27.2279 LINE MINIMIZER REDUCING GRADIENT FROM 5009.91 TO 5.00991 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1456.1723 1459.0742 2817.6623 165.6917 -37.6312 -1011.1471 0.0000 6221.9173 0.0000 11071.7395 0.0000 11071.7395 11071.7395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00364638 DU 0 52.8965 DUDX -5009.91 -5009.91 33977 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1433.7672 1453.1143 2789.5242 165.4127 -37.6795 -1005.0598 0.0000 6218.5940 0.0000 11017.6731 0.0000 11017.6731 11017.6731 0.0000 LINE MINIMIZER BRACKET: DX 0.000468016 0.00317837 DU -1.16985 54.0664 DUDX -5009.91 9.88326 33977 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1433.6428 1453.1310 2789.4928 165.4497 -37.6801 -1004.8993 0.0000 6218.5474 0.0000 11017.6844 0.0000 11017.6844 11017.6844 0.0000 LINE MINIMIZER BRACKET: DX 4.68016e-05 0.00317837 DU -0.0112723 54.0664 DUDX -491.88 9.88326 33977 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1433.7545 1453.1159 2789.5205 165.4163 -37.6795 -1005.0439 0.0000 6218.5894 0.0000 11017.6732 0.0000 11017.6732 11017.6732 0.0000 LINE MINIMIZER BRACKET: DX 4.68016e-06 0.00317837 DU -6.43626e-05 54.0664 DUDX -40.2909 9.88326 33977 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1433.7645 1453.1146 2789.5234 165.4134 -37.6795 -1005.0565 0.0000 6218.5930 0.0000 11017.6731 0.0000 11017.6731 11017.6731 0.0000 LINE MINIMIZER BRACKET: DX 3.70165e-06 9.78513e-07 DU -7.47373e-05 1.03747e-05 DUDX -40.2909 -0.606907 9.88326 LINE MINIMIZER REDUCING GRADIENT FROM 7330.65 TO 7.33065 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1466.1089 1460.4751 2796.5327 167.9678 -37.6322 -1034.5901 0.0000 6222.3683 0.0000 11041.2303 0.0000 11041.2303 11041.2303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239974 DU 0 23.5572 DUDX -7330.65 -7330.65 26962.1 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 1438.7932 1453.5435 2788.1089 165.5840 -37.6705 -1011.9324 0.0000 6219.3674 0.0000 11015.7941 0.0000 11015.7941 11015.7941 0.0000 LINE MINIMIZER BRACKET: DX 0.000512959 0.00188678 DU -1.879 25.4362 DUDX -7330.65 3.47066 26962.1 LINE MINIMIZER REDUCING GRADIENT FROM 8608.4 TO 8.6084 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1412.3571 1453.8393 2789.2476 165.7614 -37.6111 -984.3962 0.0000 6223.2261 0.0000 11022.4242 0.0000 11022.4242 11022.4242 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197868 DU 0 6.63006 DUDX -8608.4 -8608.4 15372.3 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1427.4702 1452.5717 2786.8117 165.3955 -37.6506 -1002.5911 0.0000 6220.7135 0.0000 11012.7209 0.0000 11012.7209 11012.7209 0.0000 LINE MINIMIZER BRACKET: DX 0.000712142 0.00126653 DU -3.07319 9.70326 DUDX -8608.4 -17.8416 15372.3 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1425.6688 1452.5259 2786.7820 165.3917 -37.6469 -1000.8638 0.0000 6220.9579 0.0000 11012.8156 0.0000 11012.8156 11012.8156 0.0000 LINE MINIMIZER BRACKET: DX 0.000712142 0.000126653 DU -3.07319 0.0946782 DUDX -8608.4 -17.8416 1513.3 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1427.2872 1452.5654 2786.8060 165.3947 -37.6502 -1002.4193 0.0000 6220.7379 0.0000 11012.7217 0.0000 11012.7217 11012.7217 0.0000 LINE MINIMIZER BRACKET: DX 0.000712142 1.26653e-05 DU -3.07319 0.000738369 DUDX -8608.4 -17.8416 135.218 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1427.4487 1452.5710 2786.8110 165.3954 -37.6506 -1002.5710 0.0000 6220.7163 0.0000 11012.7209 0.0000 11012.7209 11012.7209 0.0000 LINE MINIMIZER BRACKET: DX 1.48391e-06 1.11814e-05 DU -9.35655e-06 0.000747726 DUDX -17.8416 0.0906923 135.218 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 11256.4 TO 11.2564 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1715.0746 1474.1348 2944.1821 180.8032 -37.6632 -1182.4029 0.0000 6220.7892 0.0000 11314.9178 0.0000 11314.9178 11314.9178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00412729 DU 0 302.197 DUDX -11256.4 -11256.4 154353 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1448.7523 1452.5393 2787.4116 165.2869 -37.6516 -1025.3605 0.0000 6220.7193 0.0000 11011.6973 0.0000 11011.6973 11011.6973 0.0000 LINE MINIMIZER BRACKET: DX 0.000412729 0.00371456 DU -1.02361 303.221 DUDX -11256.4 6255.05 154353 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1440.9339 1452.4953 2786.8060 165.2837 -37.6513 -1017.3520 0.0000 6220.7181 0.0000 11011.2337 0.0000 11011.2337 11011.2337 0.0000 LINE MINIMIZER BRACKET: DX 0.000264956 0.000147773 DU -1.48717 0.463561 DUDX -11256.4 13.7469 6255.05 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1439.5546 1452.4939 2786.7435 165.2881 -37.6512 -1015.8986 0.0000 6220.7179 0.0000 11011.2482 0.0000 11011.2482 11011.2482 0.0000 LINE MINIMIZER BRACKET: DX 2.64956e-05 0.000147773 DU -0.0145 0.463561 DUDX -1108.69 13.7469 6255.05 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 1440.7957 1452.4951 2786.7991 165.2841 -37.6512 -1017.2069 0.0000 6220.7181 0.0000 11011.2339 0.0000 11011.2339 11011.2339 0.0000 LINE MINIMIZER BRACKET: DX 2.64956e-06 0.000147773 DU -0.000116327 0.463561 DUDX -98.4504 13.7469 6255.05 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1440.9174 1452.4953 2786.8052 165.2838 -37.6513 -1017.3347 0.0000 6220.7181 0.0000 11011.2337 0.0000 11011.2337 11011.2337 0.0000 LINE MINIMIZER BRACKET: DX 2.33367e-06 3.15893e-07 DU -0.000123094 6.76656e-06 DUDX -98.4504 0.370784 13.7469 LINE MINIMIZER REDUCING GRADIENT FROM 5543.21 TO 5.54321 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1443.7297 1509.1001 2908.1646 177.6202 -37.7076 -766.9181 0.0000 6221.4277 0.0000 11455.4166 0.0000 11455.4166 11455.4166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00862221 DU 0 444.183 DUDX -5543.21 -5543.21 110987 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1422.8642 1450.8373 2787.5825 165.0573 -37.6569 -998.2485 0.0000 6220.7796 0.0000 11011.2156 0.0000 11011.2156 11011.2156 0.0000 LINE MINIMIZER BRACKET: DX 0.000862221 0.00775999 DU -0.0181631 444.201 DUDX -5543.21 5518.45 110987 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1431.3478 1451.4591 2786.8887 165.1305 -37.6541 -1007.8884 0.0000 6220.7487 0.0000 11010.0324 0.0000 11010.0324 11010.0324 0.0000 LINE MINIMIZER BRACKET: DX 0.00043275 0.000429471 DU -1.20129 1.18313 DUDX -5543.21 -4.38599 5518.45 LINE MINIMIZER REDUCING GRADIENT FROM 4596.38 TO 4.59638 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1539.8704 1532.8888 3054.6094 200.7970 -37.7156 -977.1219 0.0000 6221.8982 0.0000 11535.2263 0.0000 11535.2263 11535.2263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00963813 DU 0 525.194 DUDX -4596.38 -4596.38 112610 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1431.3270 1451.3294 2787.8280 165.5840 -37.6604 -1007.9256 0.0000 6220.8481 0.0000 11011.3305 0.0000 11011.3305 11011.3305 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000963813 DU 0 1.29802 DUDX -4596.38 -4596.38 7294.06 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1431.0539 1451.1912 2786.5618 165.2248 -37.6565 -1007.9863 0.0000 6220.7867 0.0000 11009.1755 0.0000 11009.1755 11009.1755 0.0000 LINE MINIMIZER BRACKET: DX 0.000372703 0.00059111 DU -0.856913 2.15494 DUDX -4596.38 -1.37118 7294.06 LINE MINIMIZER REDUCING GRADIENT FROM 4110.88 TO 4.11088 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1813.5027 1558.6277 3067.7350 198.0126 -37.6984 -1158.2864 0.0000 6222.3268 0.0000 11664.2200 0.0000 11664.2200 11664.2200 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111472 DU 0 655.044 DUDX -4110.88 -4110.88 120105 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1452.3542 1450.2820 2788.0720 165.7016 -37.6608 -1027.9030 0.0000 6220.9193 0.0000 11011.7655 0.0000 11011.7655 11011.7655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111472 DU 0 2.58993 DUDX -4110.88 -4110.88 8744.23 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 1437.4488 1450.6188 2786.3924 165.3084 -37.6579 -1014.4945 0.0000 6220.8286 0.0000 11008.4446 0.0000 11008.4446 11008.4446 0.0000 LINE MINIMIZER BRACKET: DX 0.000356101 0.000758623 DU -0.730945 3.32087 DUDX -4110.88 4.33886 8744.23 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1436.7920 1450.6642 2786.3818 165.2971 -37.6578 -1013.8500 0.0000 6220.8244 0.0000 11008.4517 0.0000 11008.4517 11008.4517 0.0000 LINE MINIMIZER BRACKET: DX 3.56101e-05 0.000758623 DU -0.00716453 3.32087 DUDX -406.831 4.33886 8744.23 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1437.3829 1450.6233 2786.3911 165.3072 -37.6579 -1014.4302 0.0000 6220.8282 0.0000 11008.4446 0.0000 11008.4446 11008.4446 0.0000 LINE MINIMIZER BRACKET: DX 3.56101e-06 0.000758623 DU -6.30633e-05 3.32087 DUDX -36.7747 4.33886 8744.23 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1437.4422 1450.6193 2786.3923 165.3083 -37.6579 -1014.4881 0.0000 6220.8285 0.0000 11008.4446 0.0000 11008.4446 11008.4446 0.0000 LINE MINIMIZER BRACKET: DX 3.56101e-07 0.000758623 DU -1.51916e-06 3.32087 DUDX 0.22753 4.33886 8744.23 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1437.4488 1450.6188 2786.3924 165.3084 -37.6579 -1014.4945 0.0000 6220.8286 0.0000 11008.4446 0.0000 11008.4446 11008.4446 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3330.37 TO 3.33037 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1413.2035 1523.6018 2974.7449 191.6211 -37.7327 -805.9737 0.0000 6222.5805 0.0000 11482.0453 0.0000 11482.0453 11482.0453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119126 DU 0 473.601 DUDX -3330.37 -3330.37 82981.7 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1422.7928 1448.6131 2787.1640 165.5296 -37.6654 -997.8322 0.0000 6220.9816 0.0000 11009.5835 0.0000 11009.5835 11009.5835 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119126 DU 0 1.13892 DUDX -3330.37 -3330.37 5247.05 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1431.4330 1449.5934 2786.2088 165.3304 -37.6608 -1008.1188 0.0000 6220.8874 0.0000 11007.6734 0.0000 11007.6734 11007.6734 0.0000 LINE MINIMIZER BRACKET: DX 0.00046278 0.000728483 DU -0.771139 1.91006 DUDX -3330.37 -1.50468 5247.05 LINE MINIMIZER REDUCING GRADIENT FROM 3331.01 TO 3.33101 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1539.7501 1505.3844 2959.8748 182.8206 -37.7523 -1016.7359 0.0000 6222.5929 0.0000 11355.9346 0.0000 11355.9346 11355.9346 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00934698 DU 0 348.261 DUDX -3331.01 -3331.01 77686 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1434.7912 1449.0577 2787.0223 165.3982 -37.6702 -1011.2862 0.0000 6221.0414 0.0000 11008.3543 0.0000 11008.3543 11008.3543 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000934698 DU 0 0.680852 DUDX -3331.01 -3331.01 4789.98 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 1432.6103 1449.2089 2786.0980 165.3131 -37.6647 -1009.4812 0.0000 6220.9501 0.0000 11007.0345 0.0000 11007.0345 11007.0345 0.0000 LINE MINIMIZER BRACKET: DX 0.000383489 0.00055121 DU -0.638922 1.31977 DUDX -3331.01 -0.715351 4789.98 LINE MINIMIZER REDUCING GRADIENT FROM 3201.76 TO 3.20176 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1580.8661 1487.8254 2878.9098 176.0132 -37.7201 -1079.3406 0.0000 6222.7707 0.0000 11229.3245 0.0000 11229.3245 11229.3245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00801125 DU 0 222.29 DUDX -3201.76 -3201.76 58286.3 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1441.4197 1448.8248 2786.1986 165.3206 -37.6705 -1018.2367 0.0000 6221.1190 0.0000 11006.9755 0.0000 11006.9755 11006.9755 0.0000 LINE MINIMIZER BRACKET: DX 0.000801125 0.00721012 DU -0.0590071 222.349 DUDX -3201.76 3051.2 58286.3 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1436.9518 1448.8946 2785.8916 165.2873 -37.6676 -1014.0154 0.0000 6221.0362 0.0000 11006.3785 0.0000 11006.3785 11006.3785 0.0000 LINE MINIMIZER BRACKET: DX 0.000410004 0.000391121 DU -0.656016 0.597009 DUDX -3201.76 0.842491 3051.2 LINE MINIMIZER REDUCING GRADIENT FROM 2923.36 TO 2.92336 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1379.9391 1474.4155 2839.9581 172.5229 -37.7312 -868.3282 0.0000 6222.5339 0.0000 11183.3100 0.0000 11183.3100 11183.3100 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00743285 DU 0 176.932 DUDX -2923.36 -2923.36 51411.7 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1426.3869 1448.2510 2785.4679 165.2883 -37.6743 -1002.7518 0.0000 6221.1742 0.0000 11006.1423 0.0000 11006.1423 11006.1423 0.0000 LINE MINIMIZER BRACKET: DX 0.000743285 0.00668956 DU -0.236242 177.168 DUDX -2923.36 2294.04 51411.7 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1430.8934 1448.4462 2785.4934 165.2681 -37.6714 -1007.7745 0.0000 6221.1133 0.0000 11005.7683 0.0000 11005.7683 11005.7683 0.0000 LINE MINIMIZER BRACKET: DX 0.000416867 0.000326418 DU -0.610152 0.37391 DUDX -2923.36 -1.93506 2294.04 LINE MINIMIZER REDUCING GRADIENT FROM 2640.97 TO 2.64097 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1511.2129 1471.7661 2853.6610 171.6229 -37.6971 -1042.5374 0.0000 6222.8033 0.0000 11150.8316 0.0000 11150.8316 11150.8316 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00734239 DU 0 145.063 DUDX -2640.97 -2640.97 42094 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1435.1413 1448.2704 2785.7310 165.0692 -37.6742 -1012.3310 0.0000 6221.2705 0.0000 11005.4772 0.0000 11005.4772 11005.4772 0.0000 LINE MINIMIZER BRACKET: DX 0.000734239 0.00660815 DU -0.291149 145.354 DUDX -2640.97 1847.42 42094 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1433.2910 1448.2753 2785.4565 165.1286 -37.6731 -1010.4857 0.0000 6221.2055 0.0000 11005.1980 0.0000 11005.1980 11005.1980 0.0000 LINE MINIMIZER BRACKET: DX 0.000431994 0.000302245 DU -0.570376 0.279227 DUDX -2640.97 0.129097 1847.42 LINE MINIMIZER REDUCING GRADIENT FROM 2429.7 TO 2.4297 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 0.0234687 s/step 0.271629 days/ns 80.9414 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1484.5357 1470.2519 2826.2821 171.1258 -37.7109 -1029.9153 0.0000 6223.0683 0.0000 11107.6376 0.0000 11107.6376 11107.6376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00729824 DU 0 102.44 DUDX -2429.7 -2429.7 30556.9 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1435.3882 1448.4746 2785.1058 165.0952 -37.6771 -1013.1451 0.0000 6221.3808 0.0000 11004.6224 0.0000 11004.6224 11004.6224 0.0000 LINE MINIMIZER BRACKET: DX 0.000729824 0.00656842 DU -0.575618 103.015 DUDX -2429.7 852.943 30556.9 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1434.7789 1448.3801 2785.1030 165.0905 -37.6761 -1012.4698 0.0000 6221.3350 0.0000 11004.5415 0.0000 11004.5415 11004.5415 0.0000 LINE MINIMIZER BRACKET: DX 0.000540229 0.000189595 DU -0.656459 0.0808418 DUDX -2429.7 -0.214202 852.943 LINE MINIMIZER REDUCING GRADIENT FROM 2798.05 TO 2.79805 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1382.5443 1453.4956 2828.4193 170.8672 -37.7421 -916.9063 0.0000 6223.3855 0.0000 11104.0635 0.0000 11104.0635 11104.0635 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00592864 DU 0 99.522 DUDX -2798.05 -2798.05 36539.3 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1427.1577 1447.2295 2785.0398 165.1159 -37.6830 -1004.3534 0.0000 6221.5294 0.0000 11004.0359 0.0000 11004.0359 11004.0359 0.0000 LINE MINIMIZER BRACKET: DX 0.000592864 0.00533577 DU -0.505646 100.028 DUDX -2798.05 1093.63 36539.3 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1429.2448 1447.5155 2784.9578 165.0964 -37.6810 -1006.6631 0.0000 6221.4745 0.0000 11003.9448 0.0000 11003.9448 11003.9448 0.0000 LINE MINIMIZER BRACKET: DX 0.000426317 0.000166547 DU -0.596665 0.0910192 DUDX -2798.05 -0.433693 1093.63 LINE MINIMIZER REDUCING GRADIENT FROM 3020.65 TO 3.02065 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1490.3824 1461.4483 2810.4154 168.2256 -37.7819 -1042.9284 0.0000 6223.6281 0.0000 11073.3895 0.0000 11073.3895 11073.3895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00521214 DU 0 69.4447 DUDX -3020.65 -3020.65 29650.6 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1433.1545 1447.4375 2784.4242 165.0126 -37.6915 -1010.7939 0.0000 6221.6796 0.0000 11003.2230 0.0000 11003.2230 11003.2230 0.0000 LINE MINIMIZER BRACKET: DX 0.000521214 0.00469093 DU -0.721888 70.1666 DUDX -3020.65 250.495 29650.6 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1432.7415 1447.4306 2784.4469 165.0170 -37.6905 -1010.3860 0.0000 6221.6590 0.0000 11003.2184 0.0000 11003.2184 11003.2184 0.0000 LINE MINIMIZER BRACKET: DX 0.000469093 5.21214e-05 DU -0.726432 0.0045446 DUDX -3020.65 -76.5909 250.495 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1432.8376 1447.4319 2784.4410 165.0159 -37.6907 -1010.4815 0.0000 6221.6638 0.0000 11003.2179 0.0000 11003.2179 11003.2179 0.0000 LINE MINIMIZER BRACKET: DX 1.21869e-05 3.99345e-05 DU -0.00047444 0.00501904 DUDX -76.5909 -0.11192 250.495 LINE MINIMIZER REDUCING GRADIENT FROM 2664.41 TO 2.66441 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 1454.1245 1460.1452 2816.4216 166.9798 -37.7062 -1005.9888 0.0000 6224.4319 0.0000 11078.4081 0.0000 11078.4081 11078.4081 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566843 DU 0 75.1901 DUDX -2664.41 -2664.41 29191.4 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1432.9080 1447.3388 2784.0542 164.7564 -37.6927 -1010.6843 0.0000 6221.9302 0.0000 11002.6108 0.0000 11002.6108 11002.6108 0.0000 LINE MINIMIZER BRACKET: DX 0.000566843 0.00510159 DU -0.607185 75.7973 DUDX -2664.41 521.935 29191.4 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1432.8651 1447.3333 2784.0630 164.7920 -37.6923 -1010.6609 0.0000 6221.8864 0.0000 11002.5865 0.0000 11002.5865 11002.5865 0.0000 LINE MINIMIZER BRACKET: DX 0.000473988 9.28549e-05 DU -0.631428 0.0242424 DUDX -2664.41 -0.00232093 521.935 LINE MINIMIZER REDUCING GRADIENT FROM 2803.1 TO 2.8031 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1415.2578 1448.4949 2824.3179 170.3051 -37.6817 -959.5921 0.0000 6224.8981 0.0000 11086.0000 0.0000 11086.0000 11086.0000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00537765 DU 0 83.4135 DUDX -2803.1 -2803.1 33817.3 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1428.8582 1446.0414 2783.9397 164.9441 -37.6917 -1006.2042 0.0000 6222.1760 0.0000 11002.0637 0.0000 11002.0637 11002.0637 0.0000 LINE MINIMIZER BRACKET: DX 0.000537765 0.00483988 DU -0.522857 83.9364 DUDX -2803.1 858.804 33817.3 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1429.7529 1446.3163 2783.8855 164.9005 -37.6918 -1007.2617 0.0000 6222.1078 0.0000 11002.0095 0.0000 11002.0095 11002.0095 0.0000 LINE MINIMIZER BRACKET: DX 0.000411655 0.00012611 DU -0.577012 0.0541552 DUDX -2803.1 -0.0660288 858.804 LINE MINIMIZER REDUCING GRADIENT FROM 2974.13 TO 2.97413 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1480.5638 1458.4729 2819.4513 169.2424 -37.7353 -1034.1105 0.0000 6225.3892 0.0000 11081.2737 0.0000 11081.2737 11081.2737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0051657 DU 0 79.2642 DUDX -2974.13 -2974.13 33689.1 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1432.8612 1445.9850 2783.5642 164.8396 -37.6967 -1010.5579 0.0000 6222.4231 0.0000 11001.4186 0.0000 11001.4186 11001.4186 0.0000 LINE MINIMIZER BRACKET: DX 0.00051657 0.00464913 DU -0.590891 79.8551 DUDX -2974.13 686.602 33689.1 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1432.2450 1446.0210 2783.5591 164.8426 -37.6958 -1009.9503 0.0000 6222.3637 0.0000 11001.3853 0.0000 11001.3853 11001.3853 0.0000 LINE MINIMIZER BRACKET: DX 0.000419688 9.68814e-05 DU -0.624167 0.0332765 DUDX -2974.13 -0.0614192 686.602 LINE MINIMIZER REDUCING GRADIENT FROM 2940.35 TO 2.94035 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1455.6233 1459.6283 2825.1174 170.7480 -37.7710 -1011.4374 0.0000 6225.9924 0.0000 11087.9009 0.0000 11087.9009 11087.9009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00505604 DU 0 86.5156 DUDX -2940.35 -2940.35 36785.8 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 1432.5338 1445.7778 2783.3137 164.9800 -37.7037 -1010.6888 0.0000 6222.7136 0.0000 11000.9263 0.0000 11000.9263 11000.9263 0.0000 LINE MINIMIZER BRACKET: DX 0.000505604 0.00455043 DU -0.459008 86.9746 DUDX -2940.35 1122.61 36785.8 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1432.4087 1445.8095 2783.2806 164.9317 -37.7015 -1010.4979 0.0000 6222.6166 0.0000 11000.8478 0.0000 11000.8478 11000.8478 0.0000 LINE MINIMIZER BRACKET: DX 0.000365833 0.000139771 DU -0.537507 0.0784985 DUDX -2940.35 0.683394 1122.61 LINE MINIMIZER REDUCING GRADIENT FROM 2572.35 TO 2.57235 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1414.5242 1457.8347 2814.0366 171.1963 -37.7762 -963.2647 0.0000 6226.3832 0.0000 11082.9340 0.0000 11082.9340 11082.9340 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552675 DU 0 82.0862 DUDX -2572.35 -2572.35 32356.9 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1428.3077 1445.4424 2782.6350 165.1100 -37.7094 -1006.3815 0.0000 6222.9810 0.0000 11000.3852 0.0000 11000.3852 11000.3852 0.0000 LINE MINIMIZER BRACKET: DX 0.000552675 0.00497407 DU -0.462654 82.5488 DUDX -2572.35 898.962 32356.9 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1429.3204 1445.5040 2782.7231 165.0542 -37.7074 -1007.4598 0.0000 6222.8863 0.0000 11000.3209 0.0000 11000.3209 11000.3209 0.0000 LINE MINIMIZER BRACKET: DX 0.000409584 0.000143091 DU -0.526952 0.0642974 DUDX -2572.35 -0.2698 898.962 LINE MINIMIZER REDUCING GRADIENT FROM 2225.08 TO 2.22508 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1497.4513 1454.1806 2815.6521 167.1878 -37.7206 -1049.4831 0.0000 6226.6300 0.0000 11073.8981 0.0000 11073.8981 11073.8981 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00590891 DU 0 73.5772 DUDX -2225.08 -2225.08 27001.3 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1434.0888 1445.0306 2782.7846 164.8774 -37.7092 -1012.4411 0.0000 6223.2494 0.0000 10999.8805 0.0000 10999.8805 10999.8805 0.0000 LINE MINIMIZER BRACKET: DX 0.000590891 0.00531801 DU -0.440362 74.0176 DUDX -2225.08 733.182 27001.3 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1432.8641 1445.1203 2782.7018 164.9131 -37.7087 -1011.2230 0.0000 6223.1592 0.0000 10999.8268 0.0000 10999.8268 10999.8268 0.0000 LINE MINIMIZER BRACKET: DX 0.000444374 0.000146517 DU -0.494109 0.0537467 DUDX -2225.08 0.425405 733.182 LINE MINIMIZER REDUCING GRADIENT FROM 2197.59 TO 2.19759 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1440.5666 1451.2205 2805.8128 169.1816 -37.6929 -992.6528 0.0000 6227.2063 0.0000 11063.6421 0.0000 11063.6421 11063.6421 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00546811 DU 0 63.8153 DUDX -2197.59 -2197.59 25562.5 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1431.3815 1444.5905 2782.2594 165.0189 -37.7076 -1009.7147 0.0000 6223.5538 0.0000 10999.3818 0.0000 10999.3818 10999.3818 0.0000 LINE MINIMIZER BRACKET: DX 0.000546811 0.0049213 DU -0.444968 64.2603 DUDX -2197.59 570.557 25562.5 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 1431.6462 1444.6790 2782.3005 164.9913 -37.7078 -1010.0318 0.0000 6223.4723 0.0000 10999.3497 0.0000 10999.3497 10999.3497 0.0000 LINE MINIMIZER BRACKET: DX 0.000434124 0.000112687 DU -0.477108 0.0321407 DUDX -2197.59 -0.134975 570.557 LINE MINIMIZER REDUCING GRADIENT FROM 1985.52 TO 1.98552 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1414.8148 1444.8667 2811.8710 166.8623 -37.6679 -975.0400 0.0000 6227.6908 0.0000 11053.3978 0.0000 11053.3978 11053.3978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00568356 DU 0 54.0482 DUDX -1985.52 -1985.52 21148.8 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1428.8052 1444.0723 2782.0092 164.8652 -37.7042 -1007.0650 0.0000 6223.8848 0.0000 10998.8675 0.0000 10998.8675 10998.8675 0.0000 LINE MINIMIZER BRACKET: DX 0.000568356 0.00511521 DU -0.482176 54.5304 DUDX -1985.52 290.083 21148.8 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1429.1529 1444.1419 2782.0066 164.8774 -37.7047 -1007.4492 0.0000 6223.8321 0.0000 10998.8570 0.0000 10998.8570 10998.8570 0.0000 LINE MINIMIZER BRACKET: DX 0.000495946 7.24099e-05 DU -0.492679 0.0105031 DUDX -1985.52 -0.2717 290.083 LINE MINIMIZER REDUCING GRADIENT FROM 3695.93 TO 3.69593 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1468.4872 1442.0651 2794.2041 168.8811 -37.6469 -1040.1951 0.0000 6227.9618 0.0000 11023.7573 0.0000 11023.7573 11023.7573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00367762 DU 0 24.9003 DUDX -3695.93 -3695.93 17220.1 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1434.7749 1442.9972 2781.3578 165.2648 -37.6951 -1013.5863 0.0000 6224.5460 0.0000 10997.6593 0.0000 10997.6593 10997.6593 0.0000 LINE MINIMIZER BRACKET: DX 0.000649309 0.00302831 DU -1.19769 26.098 DUDX -3695.93 5.8266 17220.1 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1434.1872 1443.0967 2781.3684 165.2199 -37.6961 -1012.9796 0.0000 6224.4743 0.0000 10997.6709 0.0000 10997.6709 10997.6709 0.0000 LINE MINIMIZER BRACKET: DX 6.49309e-05 0.00302831 DU -0.0116393 26.098 DUDX -364.108 5.8266 17220.1 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1434.7159 1443.0070 2781.3583 165.2603 -37.6952 -1013.5257 0.0000 6224.5388 0.0000 10997.6594 0.0000 10997.6594 10997.6594 0.0000 LINE MINIMIZER BRACKET: DX 6.49309e-06 0.00302831 DU -7.04547e-05 26.098 DUDX -31.1646 5.8266 17220.1 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1434.7646 1442.9989 2781.3578 165.2640 -37.6951 -1013.5757 0.0000 6224.5447 0.0000 10997.6593 0.0000 10997.6593 10997.6593 0.0000 LINE MINIMIZER BRACKET: DX 5.35884e-06 1.13425e-06 DU -7.57349e-05 5.28028e-06 DUDX -31.1646 -0.635258 5.8266 LINE MINIMIZER REDUCING GRADIENT FROM 6155.61 TO 6.15561 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1413.0892 1443.9696 2795.7483 164.5217 -37.6701 -987.5683 0.0000 6228.6106 0.0000 11020.7010 0.0000 11020.7010 11020.7010 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237608 DU 0 23.0417 DUDX -6155.61 -6155.61 25614.4 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 1429.5539 1442.5526 2780.7081 164.8078 -37.6909 -1009.0146 0.0000 6225.3181 0.0000 10996.2350 0.0000 10996.2350 10996.2350 0.0000 LINE MINIMIZER BRACKET: DX 0.000461309 0.00191477 DU -1.42428 24.466 DUDX -6155.61 -17.0664 25614.4 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1427.5325 1442.4570 2780.9249 164.6628 -37.6891 -1007.0535 0.0000 6225.6414 0.0000 10996.4760 0.0000 10996.4760 10996.4760 0.0000 LINE MINIMIZER BRACKET: DX 0.000461309 0.000191477 DU -1.42428 0.241028 DUDX -6155.61 -17.0664 2534.92 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1429.3480 1442.5406 2780.7170 164.7922 -37.6907 -1008.8202 0.0000 6225.3504 0.0000 10996.2371 0.0000 10996.2371 10996.2371 0.0000 LINE MINIMIZER BRACKET: DX 0.000461309 1.91477e-05 DU -1.42428 0.00211829 DUDX -6155.61 -17.0664 238.026 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1429.5332 1442.5513 2780.7089 164.8063 -37.6909 -1008.9951 0.0000 6225.3213 0.0000 10996.2350 0.0000 10996.2350 10996.2350 0.0000 LINE MINIMIZER BRACKET: DX 1.91477e-06 1.7233e-05 DU -2.06804e-05 0.00213897 DUDX -17.0664 8.44179 238.026 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1429.5377 1442.5516 2780.7087 164.8066 -37.6909 -1008.9994 0.0000 6225.3206 0.0000 10996.2350 0.0000 10996.2350 10996.2350 0.0000 LINE MINIMIZER BRACKET: DX 4.20017e-07 1.7233e-05 DU -1.91615e-05 0.00213897 DUDX 2.84639 8.44179 238.026 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1429.5332 1442.5513 2780.7089 164.8063 -37.6909 -1008.9951 0.0000 6225.3213 0.0000 10996.2350 0.0000 10996.2350 10996.2350 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6662.1 TO 6.6621 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1431.6804 1440.9875 2790.8067 167.3240 -37.6698 -1011.1653 0.0000 6229.3905 0.0000 11011.3540 0.0000 11011.3540 11011.3540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021293 DU 0 15.119 DUDX -6662.1 -6662.1 20860.4 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1429.1461 1441.5476 2779.9394 165.0889 -37.6866 -1009.8055 0.0000 6226.2880 0.0000 10994.5179 0.0000 10994.5179 10994.5179 0.0000 LINE MINIMIZER BRACKET: DX 0.000515369 0.00161393 DU -1.71708 16.8361 DUDX -6662.1 -0.705611 20860.4 LINE MINIMIZER REDUCING GRADIENT FROM 9576.46 TO 9.57646 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1447.7822 1439.7778 2788.0858 164.4279 -37.6679 -1028.7151 0.0000 6230.4617 0.0000 11004.1525 0.0000 11004.1525 11004.1525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147314 DU 0 9.6346 DUDX -9576.46 -9576.46 22606.6 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1433.7290 1440.4056 2779.5827 164.6407 -37.6820 -1015.7565 0.0000 6227.5076 0.0000 10992.4271 0.0000 10992.4271 10992.4271 0.0000 LINE MINIMIZER BRACKET: DX 0.000437667 0.00103547 DU -2.09084 11.7254 DUDX -9576.46 17.2838 22606.6 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 1433.2346 1440.4964 2779.5122 164.6759 -37.6825 -1015.1743 0.0000 6227.3849 0.0000 10992.4473 0.0000 10992.4473 10992.4473 0.0000 LINE MINIMIZER BRACKET: DX 4.37667e-05 0.00103547 DU -0.0202179 11.7254 DUDX -940.793 17.2838 22606.6 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1433.6792 1440.4145 2779.5746 164.6441 -37.6820 -1015.6984 0.0000 6227.4953 0.0000 10992.4272 0.0000 10992.4272 10992.4272 0.0000 LINE MINIMIZER BRACKET: DX 4.37667e-06 0.00103547 DU -0.00013987 11.7254 DUDX -78.5109 17.2838 22606.6 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1433.7202 1440.4072 2779.5812 164.6413 -37.6820 -1015.7463 0.0000 6227.5055 0.0000 10992.4271 0.0000 10992.4271 10992.4271 0.0000 LINE MINIMIZER BRACKET: DX 7.68101e-07 0.00103547 DU -5.59193e-06 11.7254 DUDX 0.47221 17.2838 22606.6 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1433.7290 1440.4056 2779.5827 164.6407 -37.6820 -1015.7565 0.0000 6227.5076 0.0000 10992.4271 0.0000 10992.4271 10992.4271 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9442.43 TO 9.44243 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1418.2575 1439.2132 2783.8468 166.0206 -37.6748 -999.5674 0.0000 6231.9147 0.0000 11002.0107 0.0000 11002.0107 11002.0107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149115 DU 0 9.5836 DUDX -9442.43 -9442.43 22334.5 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1428.2737 1439.5144 2777.8877 164.7605 -37.6807 -1011.2249 0.0000 6228.7983 0.0000 10990.3288 0.0000 10990.3288 10990.3288 0.0000 LINE MINIMIZER BRACKET: DX 0.000443623 0.00104753 DU -2.09823 11.6818 DUDX -9442.43 -13.0052 22334.5 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1427.0908 1439.3700 2777.8537 164.8248 -37.6803 -1010.1203 0.0000 6229.1056 0.0000 10990.4443 0.0000 10990.4443 10990.4443 0.0000 LINE MINIMIZER BRACKET: DX 0.000443623 0.000104753 DU -2.09823 0.115438 DUDX -9442.43 -13.0052 2216.94 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1428.1536 1439.4988 2777.8780 164.7663 -37.6807 -1011.1150 0.0000 6228.8289 0.0000 10990.3299 0.0000 10990.3299 10990.3299 0.0000 LINE MINIMIZER BRACKET: DX 0.000443623 1.04753e-05 DU -2.09823 0.00103408 DUDX -9442.43 -13.0052 209.935 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1428.2617 1439.5128 2777.8866 164.7610 -37.6807 -1011.2139 0.0000 6228.8013 0.0000 10990.3288 0.0000 10990.3288 10990.3288 0.0000 LINE MINIMIZER BRACKET: DX 0.000443623 1.04753e-06 DU -2.09823 5.18932e-06 DUDX -9442.43 -13.0052 9.28821 LINE MINIMIZER REDUCING GRADIENT FROM 10018 TO 10.018 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1430.1808 1436.7956 2787.6696 164.9593 -37.6631 -1014.9546 0.0000 6233.4247 0.0000 11000.4123 0.0000 11000.4123 11000.4123 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013959 DU 0 10.0835 DUDX -10018 -10018 24300.8 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 1428.0887 1438.2363 2777.4095 164.5724 -37.6765 -1012.4472 0.0000 6230.1247 0.0000 10988.3078 0.0000 10988.3078 10988.3078 0.0000 LINE MINIMIZER BRACKET: DX 0.000405533 0.000990363 DU -2.02102 12.1045 DUDX -10018 44.1233 24300.8 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1428.0791 1438.3461 2777.3337 164.5821 -37.6769 -1012.3292 0.0000 6229.9916 0.0000 10988.3264 0.0000 10988.3264 10988.3264 0.0000 LINE MINIMIZER BRACKET: DX 4.05533e-05 0.000990363 DU -0.0185634 12.1045 DUDX -960.054 44.1233 24300.8 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1428.0874 1438.2471 2777.4007 164.5733 -37.6765 -1012.4355 0.0000 6230.1113 0.0000 10988.3078 0.0000 10988.3078 10988.3078 0.0000 LINE MINIMIZER BRACKET: DX 4.05533e-06 0.000990363 DU -8.42373e-06 12.1045 DUDX -56.2686 44.1233 24300.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 11745 TO 11.745 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1464.3254 1448.9569 2929.9147 173.2435 -37.7170 -1031.8975 0.0000 6230.2263 0.0000 11177.0523 0.0000 11177.0523 11177.0523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00236397 DU 0 188.744 DUDX -11745 -11745 171416 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1430.2511 1438.6074 2776.9668 164.3238 -37.6805 -1014.9121 0.0000 6230.1202 0.0000 10987.6767 0.0000 10987.6767 10987.6767 0.0000 LINE MINIMIZER BRACKET: DX 0.000236397 0.00212757 DU -0.631118 189.376 DUDX -11745 6423.48 171416 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1429.4498 1438.4619 2776.7269 164.3836 -37.6791 -1014.0513 0.0000 6230.1170 0.0000 10987.4088 0.0000 10987.4088 10987.4088 0.0000 LINE MINIMIZER BRACKET: DX 0.000152901 8.34957e-05 DU -0.898997 0.267879 DUDX -11745 -5.40893 6423.48 LINE MINIMIZER REDUCING GRADIENT FROM 3208.75 TO 3.20875 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1819.9076 1562.4094 3105.5956 205.8797 -37.8616 -1034.6354 0.0000 6231.8786 0.0000 11853.1738 0.0000 11853.1738 11853.1738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0163375 DU 0 865.765 DUDX -3208.75 -3208.75 108842 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1435.5286 1438.1783 2779.9298 164.4732 -37.6973 -1019.2940 0.0000 6230.2731 0.0000 10991.3917 0.0000 10991.3917 10991.3917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163375 DU 0 3.98284 DUDX -3208.75 -3208.75 8081.9 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1430.4327 1438.0951 2776.9577 164.3175 -37.6843 -1015.6152 0.0000 6230.1609 0.0000 10986.6643 0.0000 10986.6643 10986.6643 0.0000 LINE MINIMIZER BRACKET: DX 0.000464198 0.00116955 DU -0.744516 4.72735 DUDX -3208.75 0.826555 8081.9 LINE MINIMIZER REDUCING GRADIENT FROM 2921.38 TO 2.92138 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1512.2514 1537.4594 3007.1800 194.2481 -37.9572 -893.4772 0.0000 6232.6016 0.0000 11552.3060 0.0000 11552.3060 11552.3060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0131426 DU 0 565.642 DUDX -2921.38 -2921.38 90233.4 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 1423.8042 1439.1357 2777.4541 164.5292 -37.7117 -1008.8840 0.0000 6230.3886 0.0000 10988.7161 0.0000 10988.7161 10988.7161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131426 DU 0 2.05179 DUDX -2921.38 -2921.38 6055.82 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1427.9101 1438.2167 2776.5907 164.3198 -37.6932 -1013.5411 0.0000 6230.2347 0.0000 10986.0376 0.0000 10986.0376 10986.0376 0.0000 LINE MINIMIZER BRACKET: DX 0.000428267 0.000885995 DU -0.62671 2.6785 DUDX -2921.38 -4.02078 6055.82 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1427.4320 1438.2681 2776.5784 164.3283 -37.6951 -1013.0977 0.0000 6230.2500 0.0000 10986.0640 0.0000 10986.0640 10986.0640 0.0000 LINE MINIMIZER BRACKET: DX 0.000428267 8.85995e-05 DU -0.62671 0.0264278 DUDX -2921.38 -4.02078 600.48 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1427.8616 1438.2214 2776.5885 164.3205 -37.6934 -1013.4970 0.0000 6230.2362 0.0000 10986.0378 0.0000 10986.0378 10986.0378 0.0000 LINE MINIMIZER BRACKET: DX 0.000428267 8.85995e-06 DU -0.62671 0.000248886 DUDX -2921.38 -4.02078 56.4145 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1427.9053 1438.2172 2776.5905 164.3198 -37.6933 -1013.5367 0.0000 6230.2348 0.0000 10986.0376 0.0000 10986.0376 10986.0376 0.0000 LINE MINIMIZER BRACKET: DX 0.000428267 8.85995e-07 DU -0.62671 2.06107e-05 DUDX -2921.38 -4.02078 2.02259 LINE MINIMIZER REDUCING GRADIENT FROM 2645.79 TO 2.64579 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1546.8652 1505.3517 2960.9105 185.6921 -37.8732 -1038.9478 0.0000 6232.8671 0.0000 11354.8656 0.0000 11354.8656 11354.8656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111754 DU 0 368.828 DUDX -2645.79 -2645.79 68325.7 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1431.3688 1438.4810 2777.2193 164.2049 -37.7115 -1016.9535 0.0000 6230.4843 0.0000 10987.0933 0.0000 10987.0933 10987.0933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111754 DU 0 1.05569 DUDX -2645.79 -2645.79 4532.59 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1428.9636 1438.1476 2776.3553 164.2190 -37.7000 -1014.8189 0.0000 6230.3264 0.0000 10985.4931 0.0000 10985.4931 10985.4931 0.0000 LINE MINIMIZER BRACKET: DX 0.000411753 0.000705782 DU -0.544473 1.60017 DUDX -2645.79 0.825143 4532.59 LINE MINIMIZER REDUCING GRADIENT FROM 2606.5 TO 2.6065 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1493.7691 1462.9876 2857.0066 177.4262 -37.7615 -1017.3015 0.0000 6232.8649 0.0000 11168.9914 0.0000 11168.9914 11168.9914 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00863496 DU 0 183.498 DUDX -2606.5 -2606.5 44945.4 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1430.9762 1437.1303 2776.5601 164.5757 -37.7063 -1016.7918 0.0000 6230.5701 0.0000 10985.3143 0.0000 10985.3143 10985.3143 0.0000 LINE MINIMIZER BRACKET: DX 0.000863496 0.00777146 DU -0.178884 183.677 DUDX -2606.5 2190.7 44945.4 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 1429.9338 1437.4986 2776.2474 164.3863 -37.7034 -1015.9391 0.0000 6230.4585 0.0000 10984.8820 0.0000 10984.8820 10984.8820 0.0000 LINE MINIMIZER BRACKET: DX 0.000469049 0.000394447 DU -0.611099 0.432214 DUDX -2606.5 0.398274 2190.7 LINE MINIMIZER REDUCING GRADIENT FROM 2969.12 TO 2.96912 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1427.8647 1462.5894 2821.9638 167.5855 -37.7713 -981.6778 0.0000 6232.7305 0.0000 11093.2847 0.0000 11093.2847 11093.2847 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00632906 DU 0 108.403 DUDX -2969.12 -2969.12 37288.6 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1426.7885 1437.5553 2776.3149 164.0580 -37.7104 -1013.4122 0.0000 6230.6776 0.0000 10984.2715 0.0000 10984.2715 10984.2715 0.0000 LINE MINIMIZER BRACKET: DX 0.000632906 0.00569615 DU -0.61054 109.013 DUDX -2969.12 1040.28 37288.6 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1427.5418 1437.4882 2776.2014 164.1293 -37.7086 -1014.0865 0.0000 6230.6206 0.0000 10984.1861 0.0000 10984.1861 10984.1861 0.0000 LINE MINIMIZER BRACKET: DX 0.000468711 0.000164194 DU -0.695935 0.0853949 DUDX -2969.12 -0.172124 1040.28 LINE MINIMIZER REDUCING GRADIENT FROM 2565.3 TO 2.5653 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1481.9074 1451.5313 2828.5115 173.2476 -37.7299 -1037.4704 0.0000 6232.8576 0.0000 11092.8550 0.0000 11092.8550 11092.8550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00625218 DU 0 108.669 DUDX -2565.3 -2565.3 37141.3 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1430.1287 1437.0423 2776.0560 164.4811 -37.7109 -1016.9953 0.0000 6230.8375 0.0000 10983.8393 0.0000 10983.8393 10983.8393 0.0000 LINE MINIMIZER BRACKET: DX 0.000625218 0.00562696 DU -0.346857 109.016 DUDX -2565.3 1454.03 37141.3 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1429.1194 1437.1562 2775.9688 164.3393 -37.7101 -1015.9577 0.0000 6230.7588 0.0000 10983.6746 0.0000 10983.6746 10983.6746 0.0000 LINE MINIMIZER BRACKET: DX 0.000398943 0.000226275 DU -0.511463 0.164606 DUDX -2565.3 0.549861 1454.03 LINE MINIMIZER REDUCING GRADIENT FROM 2314.51 TO 2.31451 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1446.8892 1447.3059 2816.7936 168.2092 -37.6967 -1009.5204 0.0000 6233.4016 0.0000 11065.3823 0.0000 11065.3823 11065.3823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00599713 DU 0 81.7076 DUDX -2314.51 -2314.51 29513.9 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1428.9311 1436.6972 2775.9933 164.2588 -37.7090 -1015.9428 0.0000 6231.0167 0.0000 10983.2451 0.0000 10983.2451 10983.2451 0.0000 LINE MINIMIZER BRACKET: DX 0.000599713 0.00539742 DU -0.429506 82.1371 DUDX -2314.51 881.594 29513.9 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1428.9395 1436.7911 2775.8957 164.2706 -37.7093 -1015.9608 0.0000 6230.9454 0.0000 10983.1722 0.0000 10983.1722 10983.1722 0.0000 LINE MINIMIZER BRACKET: DX 0.000434264 0.000165449 DU -0.50246 0.0729534 DUDX -2314.51 0.121119 881.594 LINE MINIMIZER REDUCING GRADIENT FROM 2550.03 TO 2.55003 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 1432.4429 1446.1146 2796.4193 168.1814 -37.6743 -1004.6080 0.0000 6233.9859 0.0000 11034.8618 0.0000 11034.8618 11034.8618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00490454 DU 0 51.6896 DUDX -2550.03 -2550.03 23625.4 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1427.7491 1436.5553 2775.5609 164.3300 -37.7061 -1015.1694 0.0000 6231.2438 0.0000 10982.5636 0.0000 10982.5636 10982.5636 0.0000 LINE MINIMIZER BRACKET: DX 0.000490454 0.00441408 DU -0.608593 52.2982 DUDX -2550.03 68.2145 23625.4 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1427.8528 1436.5672 2775.5704 164.3207 -37.7064 -1015.2520 0.0000 6231.2139 0.0000 10982.5667 0.0000 10982.5667 10982.5667 0.0000 LINE MINIMIZER BRACKET: DX 4.90454e-05 0.00441408 DU -0.00307639 52.2982 DUDX -193.603 68.2145 23625.4 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1427.7758 1436.5582 2775.5628 164.3275 -37.7061 -1015.1910 0.0000 6231.2360 0.0000 10982.5632 0.0000 10982.5632 10982.5632 0.0000 LINE MINIMIZER BRACKET: DX 3.627e-05 1.27754e-05 DU -0.00351711 0.000440726 DUDX -193.603 0.0164615 68.2145 LINE MINIMIZER REDUCING GRADIENT FROM 2321.83 TO 2.32183 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1458.6461 1440.8669 2808.4230 167.1564 -37.6362 -1029.2180 0.0000 6234.2801 0.0000 11042.5183 0.0000 11042.5183 11042.5183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00496782 DU 0 59.9551 DUDX -2321.83 -2321.83 26412.3 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1429.4489 1435.9904 2775.6886 164.2218 -37.6994 -1017.0589 0.0000 6231.5351 0.0000 10982.1266 0.0000 10982.1266 10982.1266 0.0000 LINE MINIMIZER BRACKET: DX 0.000496782 0.00447103 DU -0.43659 60.3917 DUDX -2321.83 563.721 26412.3 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1429.0973 1436.0839 2775.6087 164.2356 -37.7007 -1016.7022 0.0000 6231.4766 0.0000 10982.0992 0.0000 10982.0992 10982.0992 0.0000 LINE MINIMIZER BRACKET: DX 0.000399716 9.70658e-05 DU -0.463972 0.0273817 DUDX -2321.83 0.0996325 563.721 LINE MINIMIZER REDUCING GRADIENT FROM 2209.23 TO 2.20923 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1433.4702 1440.8247 2807.6052 167.1324 -37.6174 -1003.9131 0.0000 6234.6371 0.0000 11042.1391 0.0000 11042.1391 11042.1391 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00485023 DU 0 60.0399 DUDX -2209.23 -2209.23 26939.7 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1428.0644 1435.5603 2775.5631 164.1732 -37.6926 -1015.7205 0.0000 6231.7873 0.0000 10981.7350 0.0000 10981.7350 10981.7350 0.0000 LINE MINIMIZER BRACKET: DX 0.000485023 0.00436521 DU -0.364153 60.4041 DUDX -2209.23 707.95 26939.7 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1428.2850 1435.6670 2775.5078 164.1812 -37.6946 -1015.9647 0.0000 6231.7118 0.0000 10981.6934 0.0000 10981.6934 10981.6934 0.0000 LINE MINIMIZER BRACKET: DX 0.000367329 0.000117694 DU -0.405789 0.0416367 DUDX -2209.23 -0.0774576 707.95 LINE MINIMIZER REDUCING GRADIENT FROM 2078.05 TO 2.07805 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 0.0225519 s/step 0.261017 days/ns 80.9414 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1436.6477 1442.4420 2795.2202 167.8308 -37.6402 -1009.3485 0.0000 6234.9279 0.0000 11030.0798 0.0000 11030.0798 11030.0798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484669 DU 0 48.3864 DUDX -2078.05 -2078.05 22083.1 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1427.8039 1435.4459 2775.1216 164.2536 -37.6894 -1015.6951 0.0000 6232.0283 0.0000 10981.2689 0.0000 10981.2689 10981.2689 0.0000 LINE MINIMIZER BRACKET: DX 0.000484669 0.00436202 DU -0.424504 48.8109 DUDX -2078.05 326.84 22083.1 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1427.8521 1435.4642 2775.1435 164.2399 -37.6901 -1015.7368 0.0000 6231.9852 0.0000 10981.2581 0.0000 10981.2581 10981.2581 0.0000 LINE MINIMIZER BRACKET: DX 0.000418813 6.58555e-05 DU -0.435263 0.0107591 DUDX -2078.05 -0.106926 326.84 LINE MINIMIZER REDUCING GRADIENT FROM 1864.19 TO 1.86419 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1464.9943 1444.4134 2797.6410 166.0794 -37.6774 -1043.3284 0.0000 6235.0281 0.0000 11027.1504 0.0000 11027.1504 11027.1504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00513266 DU 0 45.8922 DUDX -1864.19 -1864.19 19655.3 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1430.2783 1435.5362 2775.1454 164.1771 -37.6890 -1018.8723 0.0000 6232.2842 0.0000 10980.8600 0.0000 10980.8600 10980.8600 0.0000 LINE MINIMIZER BRACKET: DX 0.000513266 0.00461939 DU -0.398172 46.2904 DUDX -1864.19 311.902 19655.3 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1429.9129 1435.5147 2775.1141 164.1828 -37.6892 -1018.4280 0.0000 6232.2413 0.0000 10980.8485 0.0000 10980.8485 10980.8485 0.0000 LINE MINIMIZER BRACKET: DX 0.000439673 7.35929e-05 DU -0.409621 0.0114493 DUDX -1864.19 0.206006 311.902 LINE MINIMIZER REDUCING GRADIENT FROM 2096.72 TO 2.09672 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1423.1593 1439.9336 2793.3579 167.4567 -37.6946 -1001.1000 0.0000 6235.2837 0.0000 11020.3964 0.0000 11020.3964 11020.3964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443809 DU 0 39.5479 DUDX -2096.72 -2096.72 19915.9 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1428.1580 1435.2194 2774.8870 164.2669 -37.6900 -1016.9754 0.0000 6232.5405 0.0000 10980.4065 0.0000 10980.4065 10980.4065 0.0000 LINE MINIMIZER BRACKET: DX 0.000443809 0.00399428 DU -0.442029 39.99 DUDX -2096.72 104.847 19915.9 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1428.3227 1435.2416 2774.8891 164.2561 -37.6899 -1017.1234 0.0000 6232.5105 0.0000 10980.4067 0.0000 10980.4067 10980.4067 0.0000 LINE MINIMIZER BRACKET: DX 4.43809e-05 0.00399428 DU -0.000229178 39.99 DUDX -115.318 104.847 19915.9 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1428.2362 1435.2298 2774.8875 164.2617 -37.6899 -1017.0460 0.0000 6232.5262 0.0000 10980.4054 0.0000 10980.4054 10980.4054 0.0000 LINE MINIMIZER BRACKET: DX 2.32321e-05 2.11488e-05 DU -0.00132431 0.00109513 DUDX -115.318 -0.068392 104.847 LINE MINIMIZER REDUCING GRADIENT FROM 1958.35 TO 1.95835 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 1432.9691 1440.3665 2790.1981 166.3149 -37.6533 -1013.0239 0.0000 6235.9608 0.0000 11015.1322 0.0000 11015.1322 11015.1322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00470234 DU 0 34.7268 DUDX -1958.35 -1958.35 16706.7 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1427.7401 1434.9967 2774.7567 164.2182 -37.6863 -1016.9820 0.0000 6232.8806 0.0000 10979.9239 0.0000 10979.9239 10979.9239 0.0000 LINE MINIMIZER BRACKET: DX 0.0004928 0.00420954 DU -0.481454 35.2083 DUDX -1958.35 4.16149 16706.7 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1427.7793 1435.0119 2774.7514 164.2198 -37.6867 -1016.9922 0.0000 6232.8451 0.0000 10979.9286 0.0000 10979.9286 10979.9286 0.0000 LINE MINIMIZER BRACKET: DX 4.928e-05 0.00420954 DU -0.00462842 35.2083 DUDX -192.016 4.16149 16706.7 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1427.7439 1434.9981 2774.7560 164.2184 -37.6864 -1016.9831 0.0000 6232.8770 0.0000 10979.9239 0.0000 10979.9239 10979.9239 0.0000 LINE MINIMIZER BRACKET: DX 4.928e-06 0.00420954 DU -1.99932e-05 35.2083 DUDX -15.4555 4.16149 16706.7 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1427.7411 1434.9970 2774.7565 164.2183 -37.6864 -1016.9823 0.0000 6232.8797 0.0000 10979.9239 0.0000 10979.9239 10979.9239 0.0000 LINE MINIMIZER BRACKET: DX 3.68035e-06 1.24765e-06 DU -3.92837e-05 1.92904e-05 DUDX -15.4555 -0.805051 4.16149 LINE MINIMIZER REDUCING GRADIENT FROM 1987.78 TO 1.98778 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1468.1192 1445.5481 2789.1555 165.1136 -37.6373 -1051.1653 0.0000 6236.3405 0.0000 11015.4744 0.0000 11015.4744 11015.4744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00465752 DU 0 35.5505 DUDX -1987.78 -1987.78 17224.8 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1430.7960 1435.3001 2774.6139 164.0838 -37.6816 -1020.8964 0.0000 6233.2313 0.0000 10979.4471 0.0000 10979.4471 10979.4471 0.0000 LINE MINIMIZER BRACKET: DX 0.000481157 0.00417636 DU -0.476783 36.0273 DUDX -1987.78 5.65525 17224.8 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1430.4790 1435.2616 2774.6112 164.0949 -37.6820 -1020.5091 0.0000 6233.1961 0.0000 10979.4517 0.0000 10979.4517 10979.4517 0.0000 LINE MINIMIZER BRACKET: DX 4.81157e-05 0.00417636 DU -0.0045306 36.0273 DUDX -193.579 5.65525 17224.8 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1430.7642 1435.2961 2774.6135 164.0849 -37.6816 -1020.8577 0.0000 6233.2278 0.0000 10979.4472 0.0000 10979.4472 10979.4472 0.0000 LINE MINIMIZER BRACKET: DX 4.81157e-06 0.00417636 DU -2.86891e-05 36.0273 DUDX -14.2671 5.65525 17224.8 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1430.7882 1435.2991 2774.6138 164.0841 -37.6816 -1020.8870 0.0000 6233.2305 0.0000 10979.4471 0.0000 10979.4471 10979.4471 0.0000 LINE MINIMIZER BRACKET: DX 1.17108e-06 0.00417636 DU -1.56545e-05 36.0273 DUDX 0.806428 5.65525 17224.8 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 1430.7960 1435.3001 2774.6139 164.0838 -37.6816 -1020.8964 0.0000 6233.2313 0.0000 10979.4471 0.0000 10979.4471 10979.4471 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1888.05 TO 1.88805 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1398.2283 1438.4561 2791.2125 167.4051 -37.6478 -971.8281 0.0000 6236.9436 0.0000 11022.7697 0.0000 11022.7697 11022.7697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00497264 DU 0 43.3226 DUDX -1888.05 -1888.05 19404.9 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1426.3219 1434.8152 2774.3889 164.1499 -37.6785 -1016.5624 0.0000 6233.5964 0.0000 10979.0314 0.0000 10979.0314 10979.0314 0.0000 LINE MINIMIZER BRACKET: DX 0.000497264 0.00447538 DU -0.415693 43.7383 DUDX -1888.05 216.931 19404.9 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1426.7703 1434.8569 2774.3928 164.1403 -37.6788 -1017.0145 0.0000 6233.5588 0.0000 10979.0259 0.0000 10979.0259 10979.0259 0.0000 LINE MINIMIZER BRACKET: DX 0.000446037 5.12266e-05 DU -0.42125 0.00555624 DUDX -1888.05 -0.154212 216.931 LINE MINIMIZER REDUCING GRADIENT FROM 1868.22 TO 1.86822 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1468.9545 1445.7885 2796.2546 167.2758 -37.6596 -1048.8288 0.0000 6237.6442 0.0000 11029.4291 0.0000 11029.4291 11029.4291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00520772 DU 0 50.4032 DUDX -1868.22 -1868.22 21161.4 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1429.6548 1435.0427 2773.9574 164.1657 -37.6772 -1020.4464 0.0000 6233.9602 0.0000 10978.6571 0.0000 10978.6571 10978.6571 0.0000 LINE MINIMIZER BRACKET: DX 0.000520772 0.00468695 DU -0.368758 50.772 DUDX -1868.22 451.426 21161.4 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1429.0701 1434.9907 2773.9961 164.1557 -37.6775 -1019.7828 0.0000 6233.8819 0.0000 10978.6342 0.0000 10978.6342 10978.6342 0.0000 LINE MINIMIZER BRACKET: DX 0.000419399 0.000101373 DU -0.391651 0.0228924 DUDX -1868.22 0.14603 451.426 LINE MINIMIZER REDUCING GRADIENT FROM 1986.65 TO 1.98665 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1465.7243 1444.0919 2792.3175 165.0034 -37.6495 -1048.0441 0.0000 6237.8706 0.0000 11019.3141 0.0000 11019.3141 11019.3141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00468792 DU 0 40.6799 DUDX -1986.65 -1986.65 19297.3 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1431.5527 1435.1005 2773.9176 163.9971 -37.6750 -1022.9621 0.0000 6234.2740 0.0000 10978.2047 0.0000 10978.2047 10978.2047 0.0000 LINE MINIMIZER BRACKET: DX 0.000468792 0.00421912 DU -0.429508 41.1094 DUDX -1986.65 153.853 19297.3 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1431.2926 1435.0815 2773.9063 164.0105 -37.6753 -1022.6478 0.0000 6234.2347 0.0000 10978.2025 0.0000 10978.2025 10978.2025 0.0000 LINE MINIMIZER BRACKET: DX 0.000421912 4.68792e-05 DU -0.431678 0.0021702 DUDX -1986.65 -60.0705 153.853 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 1431.3657 1435.0867 2773.9091 164.0067 -37.6752 -1022.7366 0.0000 6234.2458 0.0000 10978.2022 0.0000 10978.2022 10978.2022 0.0000 LINE MINIMIZER BRACKET: DX 1.32378e-05 3.36413e-05 DU -0.000381755 0.00255195 DUDX -60.0705 0.34038 153.853 LINE MINIMIZER REDUCING GRADIENT FROM 1947.59 TO 1.94759 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1389.1096 1436.4300 2782.3343 164.6207 -37.6312 -967.9851 0.0000 6237.9050 0.0000 11004.7832 0.0000 11004.7832 11004.7832 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00448969 DU 0 26.5811 DUDX -1947.59 -1947.59 13854 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1424.9511 1434.5490 2773.7174 163.9275 -37.6701 -1016.5085 0.0000 6234.6910 0.0000 10977.6574 0.0000 10977.6574 10977.6574 0.0000 LINE MINIMIZER BRACKET: DX 0.000555669 0.00393402 DU -0.544744 27.1258 DUDX -1947.59 -12.1458 13854 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1420.6119 1434.2885 2773.7928 163.8979 -37.6664 -1012.0096 0.0000 6235.0076 0.0000 10977.9227 0.0000 10977.9227 10977.9227 0.0000 LINE MINIMIZER BRACKET: DX 0.000555669 0.000393402 DU -0.544744 0.265303 DUDX -1947.59 -12.1458 1361.25 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1424.5097 1434.5185 2773.7171 163.9235 -37.6698 -1016.0620 0.0000 6234.7227 0.0000 10977.6597 0.0000 10977.6597 10977.6597 0.0000 LINE MINIMIZER BRACKET: DX 0.000555669 3.93402e-05 DU -0.544744 0.00223414 DUDX -1947.59 -12.1458 125.075 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1424.9069 1434.5459 2773.7173 163.9271 -37.6701 -1016.4639 0.0000 6234.6942 0.0000 10977.6574 0.0000 10977.6574 10977.6574 0.0000 LINE MINIMIZER BRACKET: DX 3.93402e-06 3.54062e-05 DU -1.40594e-05 0.0022482 DUDX -12.1458 1.57511 125.075 LINE MINIMIZER REDUCING GRADIENT FROM 2480.48 TO 2.48048 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1478.8494 1438.5783 2779.4879 165.6046 -37.6153 -1067.4194 0.0000 6238.2847 0.0000 10995.7701 0.0000 10995.7701 10995.7701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336095 DU 0 18.1127 DUDX -2480.48 -2480.48 13231.1 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1432.4533 1434.4975 2773.3483 163.9858 -37.6618 -1024.8714 0.0000 6235.2511 0.0000 10977.0027 0.0000 10977.0027 10977.0027 0.0000 LINE MINIMIZER BRACKET: DX 0.000529681 0.00283127 DU -0.654741 18.7674 DUDX -2480.48 7.42091 13231.1 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1431.6826 1434.4908 2773.3636 163.9764 -37.6627 -1024.0371 0.0000 6235.1953 0.0000 10977.0089 0.0000 10977.0089 10977.0089 0.0000 LINE MINIMIZER BRACKET: DX 5.29681e-05 0.00283127 DU -0.00619114 18.7674 DUDX -241.141 7.42091 13231.1 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1432.3761 1434.4967 2773.3496 163.9848 -37.6619 -1024.7880 0.0000 6235.2455 0.0000 10977.0027 0.0000 10977.0027 10977.0027 0.0000 LINE MINIMIZER BRACKET: DX 5.29681e-06 0.00283127 DU -2.20989e-05 18.7674 DUDX -17.4332 7.42091 13231.1 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 1432.4286 1434.4972 2773.3487 163.9855 -37.6619 -1024.8447 0.0000 6235.2493 0.0000 10977.0027 0.0000 10977.0027 10977.0027 0.0000 LINE MINIMIZER BRACKET: DX 1.69529e-06 0.00283127 DU -3.28069e-07 18.7674 DUDX -0.533827 7.42091 13231.1 LINE MINIMIZER REDUCING GRADIENT FROM 3177.16 TO 3.17716 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1419.8916 1438.9525 2780.5742 164.7604 -37.6307 -1011.2815 0.0000 6238.7976 0.0000 10994.0641 0.0000 10994.0641 10994.0641 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253473 DU 0 17.0614 DUDX -3177.16 -3177.16 16675.5 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1429.7124 1434.6364 2772.8253 163.9298 -37.6573 -1022.9006 0.0000 6235.8093 0.0000 10976.3553 0.0000 10976.3553 10976.3553 0.0000 LINE MINIMIZER BRACKET: DX 0.000406392 0.00212834 DU -0.64735 17.7088 DUDX -3177.16 -7.80598 16675.5 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1428.3973 1434.7968 2772.8071 163.9281 -37.6548 -1021.8479 0.0000 6236.1039 0.0000 10976.5305 0.0000 10976.5305 10976.5305 0.0000 LINE MINIMIZER BRACKET: DX 0.000406392 0.000212834 DU -0.64735 0.175144 DUDX -3177.16 -7.80598 1653.95 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1429.5776 1434.6497 2772.8156 163.9288 -37.6570 -1022.7964 0.0000 6235.8387 0.0000 10976.3569 0.0000 10976.3569 10976.3569 0.0000 LINE MINIMIZER BRACKET: DX 0.000406392 2.12834e-05 DU -0.64735 0.00161116 DUDX -3177.16 -7.80598 158.312 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1429.6989 1434.6377 2772.8243 163.9297 -37.6572 -1022.8902 0.0000 6235.8122 0.0000 10976.3553 0.0000 10976.3553 10976.3553 0.0000 LINE MINIMIZER BRACKET: DX 0.000406392 2.12834e-06 DU -0.64735 3.8525e-06 DUDX -3177.16 -7.80598 8.80522 LINE MINIMIZER REDUCING GRADIENT FROM 3575.05 TO 3.57505 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1406.3026 1436.2246 2780.4469 164.1450 -37.6296 -997.9838 0.0000 6239.2954 0.0000 10990.8012 0.0000 10990.8012 10990.8012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217776 DU 0 14.4458 DUDX -3575.05 -3575.05 16844.8 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1424.8235 1434.3387 2772.6793 163.7857 -37.6528 -1018.7145 0.0000 6236.4132 0.0000 10975.6732 0.0000 10975.6732 10975.6732 0.0000 LINE MINIMIZER BRACKET: DX 0.000381333 0.00179643 DU -0.682149 15.128 DUDX -3575.05 -2.20706 16844.8 LINE MINIMIZER REDUCING GRADIENT FROM 3364.82 TO 3.36482 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1467.5935 1437.4705 2776.8803 163.6681 -37.6361 -1060.3518 0.0000 6239.8531 0.0000 10987.4776 0.0000 10987.4776 10987.4776 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224945 DU 0 11.8044 DUDX -3364.82 -3364.82 13812.8 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1432.3701 1434.4542 2772.3518 163.6151 -37.6500 -1027.2797 0.0000 6237.0758 0.0000 10974.9375 0.0000 10974.9375 10974.9375 0.0000 LINE MINIMIZER BRACKET: DX 0.000439417 0.00181003 DU -0.735657 12.5401 DUDX -3364.82 14.3432 13812.8 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 1431.5979 1434.4318 2772.3594 163.6289 -37.6503 -1026.4329 0.0000 6237.0094 0.0000 10974.9443 0.0000 10974.9443 10974.9443 0.0000 LINE MINIMIZER BRACKET: DX 4.39417e-05 0.00181003 DU -0.00675837 12.5401 DUDX -323.005 14.3432 13812.8 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1432.2927 1434.4519 2772.3523 163.6165 -37.6500 -1027.1951 0.0000 6237.0692 0.0000 10974.9375 0.0000 10974.9375 10974.9375 0.0000 LINE MINIMIZER BRACKET: DX 4.39417e-06 0.00181003 DU -2.75627e-06 12.5401 DUDX -19.3861 14.3432 13812.8 LINE MINIMIZER REDUCING GRADIENT FROM 3443.16 TO 3.44316 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1422.4331 1434.7823 2771.4437 165.2402 -37.6423 -1015.6059 0.0000 6240.6078 0.0000 10981.2589 0.0000 10981.2589 10981.2589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214616 DU 0 6.32138 DUDX -3443.16 -3443.16 9360.24 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1428.5567 1434.0353 2771.3112 163.9255 -37.6484 -1024.2526 0.0000 6238.0116 0.0000 10973.9392 0.0000 10973.9392 10973.9392 0.0000 LINE MINIMIZER BRACKET: DX 0.000578339 0.00156782 DU -0.998281 7.31966 DUDX -3443.16 -7.59867 9360.24 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1427.6807 1433.9866 2771.1301 164.0256 -37.6479 -1023.4323 0.0000 6238.2685 0.0000 10974.0112 0.0000 10974.0112 10974.0112 0.0000 LINE MINIMIZER BRACKET: DX 0.000578339 0.000156782 DU -0.998281 0.0719228 DUDX -3443.16 -7.59867 925.325 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1428.4665 1434.0292 2771.2911 163.9352 -37.6484 -1024.1710 0.0000 6238.0372 0.0000 10973.9398 0.0000 10973.9398 10973.9398 0.0000 LINE MINIMIZER BRACKET: DX 0.000578339 1.56782e-05 DU -0.998281 0.000595841 DUDX -3443.16 -7.59867 85.6611 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1428.5477 1434.0347 2771.3092 163.9264 -37.6484 -1024.2444 0.0000 6238.0142 0.0000 10973.9392 0.0000 10973.9392 10973.9392 0.0000 LINE MINIMIZER BRACKET: DX 1.56782e-06 1.41104e-05 DU -1.29677e-05 0.000608809 DUDX -7.59867 1.72703 85.6611 LINE MINIMIZER REDUCING GRADIENT FROM 3421.21 TO 3.42121 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1424.8675 1432.2430 2777.1293 164.1057 -37.6341 -1021.9869 0.0000 6241.5776 0.0000 10980.3021 0.0000 10980.3021 10980.3021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209023 DU 0 6.36285 DUDX -3421.21 -3421.21 9514.68 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1427.1306 1433.2702 2771.2307 163.8100 -37.6451 -1023.7501 0.0000 6238.9464 0.0000 10972.9927 0.0000 10972.9927 10972.9927 0.0000 LINE MINIMIZER BRACKET: DX 0.000553037 0.00153719 DU -0.946501 7.30936 DUDX -3421.21 -1.47225 9514.68 LINE MINIMIZER REDUCING GRADIENT FROM 7925.27 TO 7.92527 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1439.1183 1433.1829 2774.4301 164.0469 -37.6414 -1039.9822 0.0000 6242.4900 0.0000 10975.6446 0.0000 10975.6446 10975.6446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137049 DU 0 2.65188 DUDX -7925.27 -7925.27 11792.6 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 1431.4504 1432.9024 2770.5262 163.7279 -37.6442 -1030.5094 0.0000 6240.3574 0.0000 10970.8107 0.0000 10970.8107 10970.8107 0.0000 LINE MINIMIZER BRACKET: DX 0.000550773 0.000819719 DU -2.182 4.83388 DUDX -7925.27 1.11094 11792.6 LINE MINIMIZER REDUCING GRADIENT FROM 10913.9 TO 10.9139 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1422.3202 1431.5745 2771.5757 163.9260 -37.6486 -1023.5898 0.0000 6243.9941 0.0000 10972.1520 0.0000 10972.1520 10972.1520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0009838 DU 0 1.34131 DUDX -10913.9 -10913.9 13669 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1426.8228 1431.9819 2769.2951 163.6376 -37.6468 -1027.6292 0.0000 6241.9606 0.0000 10968.4218 0.0000 10968.4218 10968.4218 0.0000 LINE MINIMIZER BRACKET: DX 0.000437274 0.000546526 DU -2.38889 3.73021 DUDX -10913.9 -8.0396 13669 LINE MINIMIZER REDUCING GRADIENT FROM 8097.36 TO 8.09736 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1426.5598 1431.7753 2773.0152 164.8157 -37.6611 -1030.1030 0.0000 6245.5866 0.0000 10973.9884 0.0000 10973.9884 10973.9884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130942 DU 0 5.56658 DUDX -8097.36 -8097.36 16665.7 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1426.2658 1431.6274 2768.2476 163.8088 -37.6521 -1028.7574 0.0000 6243.1375 0.0000 10966.6777 0.0000 10966.6777 10966.6777 0.0000 LINE MINIMIZER BRACKET: DX 0.000429314 0.000880102 DU -1.74415 7.31073 DUDX -8097.36 -21.678 16665.7 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1426.2082 1431.5893 2768.3050 163.8698 -37.6531 -1028.9506 0.0000 6243.3802 0.0000 10966.7488 0.0000 10966.7488 10966.7488 0.0000 LINE MINIMIZER BRACKET: DX 0.000429314 8.80102e-05 DU -1.74415 0.0711535 DUDX -8097.36 -21.678 1638.84 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1426.2592 1431.6231 2768.2492 163.8145 -37.6522 -1028.7773 0.0000 6243.1618 0.0000 10966.6782 0.0000 10966.6782 10966.6782 0.0000 LINE MINIMIZER BRACKET: DX 0.000429314 8.80102e-06 DU -1.74415 0.000544133 DUDX -8097.36 -21.678 144.293 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1426.2649 1431.6269 2768.2477 163.8096 -37.6521 -1028.7600 0.0000 6243.1406 0.0000 10966.6777 0.0000 10966.6777 10966.6777 0.0000 LINE MINIMIZER BRACKET: DX 1.14239e-06 7.65863e-06 DU -9.80516e-06 0.000553938 DUDX -21.678 -0.135638 144.293 LINE MINIMIZER REDUCING GRADIENT FROM 8602.05 TO 8.60205 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1435.4074 1427.4149 2770.9225 163.8049 -37.6476 -1038.8383 0.0000 6246.8144 0.0000 10967.8783 0.0000 10967.8783 10967.8783 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121676 DU 0 1.20059 DUDX -8602.05 -8602.05 10541.1 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1429.8160 1429.4279 2767.8844 163.6547 -37.6507 -1033.5722 0.0000 6244.7754 0.0000 10964.3354 0.0000 10964.3354 10964.3354 0.0000 LINE MINIMIZER BRACKET: DX 0.000545777 0.000670985 DU -2.3423 3.54289 DUDX -8602.05 10.4305 10541.1 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 1429.4207 1429.6252 2767.8059 163.6589 -37.6509 -1033.1125 0.0000 6244.6110 0.0000 10964.3582 0.0000 10964.3582 10964.3582 0.0000 LINE MINIMIZER BRACKET: DX 5.45777e-05 0.000670985 DU -0.022856 3.54289 DUDX -848.663 10.4305 10541.1 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1429.7760 1429.4474 2767.8754 163.6550 -37.6508 -1033.5265 0.0000 6244.7589 0.0000 10964.3355 0.0000 10964.3355 10964.3355 0.0000 LINE MINIMIZER BRACKET: DX 5.45777e-06 0.000670985 DU -0.00015353 3.54289 DUDX -75.4593 10.4305 10541.1 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1429.8106 1429.4306 2767.8831 163.6547 -37.6507 -1033.5661 0.0000 6244.7732 0.0000 10964.3354 0.0000 10964.3354 10964.3354 0.0000 LINE MINIMIZER BRACKET: DX 4.71963e-06 7.38142e-07 DU -0.00017034 1.68101e-05 DUDX -75.4593 -1.18568 10.4305 LINE MINIMIZER REDUCING GRADIENT FROM 12319.2 TO 12.3192 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1419.8754 1426.3018 2767.6560 163.6232 -37.6457 -1024.8577 0.0000 6248.4530 0.0000 10963.4059 0.0000 10963.4059 10963.4059 0.0000 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1412.8402 1425.2596 2778.1200 164.6364 -37.6355 -1013.8880 0.0000 6252.2356 0.0000 10981.5683 0.0000 10981.5683 10981.5683 0.0000 LINE MINIMIZER BRACKET: DX 0.000842882 0.000842882 DU -0.92946 18.1624 DUDX -12319.2 10161.8 33006.4 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1424.0051 1427.4560 2766.4360 163.5082 -37.6486 -1029.0580 0.0000 6246.7804 0.0000 10961.4790 0.0000 10961.4790 10961.4790 0.0000 LINE MINIMIZER BRACKET: DX 0.000462697 0.000380185 DU -2.85636 1.9269 DUDX -12319.2 -14.2399 10161.8 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1423.5660 1427.3215 2766.4601 163.5102 -37.6484 -1028.6584 0.0000 6246.9467 0.0000 10961.4978 0.0000 10961.4978 10961.4978 0.0000 LINE MINIMIZER BRACKET: DX 0.000462697 3.80185e-05 DU -2.85636 0.0187547 DUDX -12319.2 -14.2399 1000.47 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1423.9609 1427.4423 2766.4374 163.5083 -37.6486 -1029.0183 0.0000 6246.7970 0.0000 10961.4792 0.0000 10961.4792 10961.4792 0.0000 LINE MINIMIZER BRACKET: DX 0.000462697 3.80185e-06 DU -2.85636 0.000157377 DUDX -12319.2 -14.2399 87.2037 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 1423.9995 1427.4542 2766.4361 163.5083 -37.6486 -1029.0530 0.0000 6246.7825 0.0000 10961.4790 0.0000 10961.4790 10961.4790 0.0000 LINE MINIMIZER BRACKET: DX 4.86547e-07 3.3153e-06 DU -7.07331e-06 0.00016445 DUDX -14.2399 -1.25776 87.2037 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 14468.6 TO 14.4686 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1492.8482 1437.4142 2968.2406 178.9963 -37.6193 -1050.2854 0.0000 6247.0044 0.0000 11236.5991 0.0000 11236.5991 11236.5991 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250357 DU 0 275.12 DUDX -14468.6 -14468.6 228701 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 1428.5168 1427.5503 2766.5437 163.5308 -37.6457 -1034.2218 0.0000 6246.8025 0.0000 10961.0767 0.0000 10961.0767 10961.0767 0.0000 LINE MINIMIZER BRACKET: DX 0.000250357 0.00225322 DU -0.402246 275.522 DUDX -14468.6 11231.1 228701 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1426.4764 1427.4843 2765.9246 163.4786 -37.6470 -1032.0496 0.0000 6246.7937 0.0000 10960.4610 0.0000 10960.4610 10960.4610 0.0000 LINE MINIMIZER BRACKET: DX 0.000140845 0.000109512 DU -1.01794 0.615693 DUDX -14468.6 7.48077 11231.1 LINE MINIMIZER REDUCING GRADIENT FROM 2905.21 TO 2.90521 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1874.6040 1577.4829 3006.5186 196.0172 -37.5969 -1035.7838 0.0000 6247.4137 0.0000 11828.6556 0.0000 11828.6556 11828.6556 0.0000 LINE MINIMIZER BRACKET: DX 0 0.017553 DU 0 868.195 DUDX -2905.21 -2905.21 101176 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1431.6187 1428.8641 2766.7091 163.5347 -37.6417 -1035.2699 0.0000 6246.8388 0.0000 10964.6538 0.0000 10964.6538 10964.6538 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017553 DU 0 4.19277 DUDX -2905.21 -2905.21 7677.28 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1427.0107 1427.5614 2765.6070 163.4224 -37.6455 -1032.9998 0.0000 6246.8057 0.0000 10959.7619 0.0000 10959.7619 10959.7619 0.0000 LINE MINIMIZER BRACKET: DX 0.000481645 0.00127365 DU -0.699134 4.89191 DUDX -2905.21 1.63688 7677.28 LINE MINIMIZER REDUCING GRADIENT FROM 2418.21 TO 2.41821 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1420.9345 1456.3087 2861.8261 172.3263 -37.6383 -915.1963 0.0000 6247.2516 0.0000 11205.8126 0.0000 11205.8126 11205.8126 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00985266 DU 0 246.051 DUDX -2418.21 -2418.21 52997.3 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1420.6709 1426.7969 2765.8194 163.1281 -37.6449 -1025.5817 0.0000 6246.8438 0.0000 10960.0326 0.0000 10960.0326 10960.0326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985266 DU 0 0.270635 DUDX -2418.21 -2418.21 2971.79 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1424.0062 1427.1182 2765.4402 163.2576 -37.6452 -1029.7730 0.0000 6246.8226 0.0000 10959.2265 0.0000 10959.2265 10959.2265 0.0000 LINE MINIMIZER BRACKET: DX 0.000442383 0.000542883 DU -0.535371 0.806006 DUDX -2418.21 -1.24721 2971.79 LINE MINIMIZER REDUCING GRADIENT FROM 2916.97 TO 2.91697 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1504.8216 1446.1932 2823.6478 169.9737 -37.6366 -1058.5739 0.0000 6247.3362 0.0000 11095.7621 0.0000 11095.7621 11095.7621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00669376 DU 0 136.536 DUDX -2916.97 -2916.97 43468 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1428.4503 1426.1083 2765.8598 163.1753 -37.6444 -1033.9681 0.0000 6246.8679 0.0000 10958.8492 0.0000 10958.8492 10958.8492 0.0000 LINE MINIMIZER BRACKET: DX 0.000669376 0.00602438 DU -0.377331 136.913 DUDX -2916.97 1787.19 43468 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 1426.6659 1426.4159 2765.5577 163.1866 -37.6447 -1032.4102 0.0000 6246.8506 0.0000 10958.6217 0.0000 10958.6217 10958.6217 0.0000 LINE MINIMIZER BRACKET: DX 0.00041494 0.000254435 DU -0.604839 0.227508 DUDX -2916.97 0.752005 1787.19 LINE MINIMIZER REDUCING GRADIENT FROM 2708.02 TO 2.70802 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1449.3271 1443.5317 2800.5949 168.8362 -37.6578 -1010.8951 0.0000 6247.3294 0.0000 11061.0665 0.0000 11061.0665 11061.0665 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00560365 DU 0 102.445 DUDX -2708.02 -2708.02 39481.9 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1426.2305 1426.4219 2765.2025 163.1981 -37.6461 -1032.0304 0.0000 6246.8939 0.0000 10958.2704 0.0000 10958.2704 10958.2704 0.0000 LINE MINIMIZER BRACKET: DX 0.000560365 0.00504328 DU -0.351285 102.796 DUDX -2708.02 1456.17 39481.9 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1426.3147 1426.3767 2765.2304 163.1802 -37.6456 -1032.2071 0.0000 6246.8786 0.0000 10958.1279 0.0000 10958.1279 10958.1279 0.0000 LINE MINIMIZER BRACKET: DX 0.000364502 0.000195863 DU -0.493801 0.142516 DUDX -2708.02 -0.628963 1456.17 LINE MINIMIZER REDUCING GRADIENT FROM 1977.98 TO 1.97798 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1403.0067 1433.1106 2781.1073 165.6052 -37.6426 -978.3578 0.0000 6247.4248 0.0000 11014.2542 0.0000 11014.2542 11014.2542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0059898 DU 0 56.1263 DUDX -1977.98 -1977.98 20841.8 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1422.1828 1425.9307 2764.8257 163.1401 -37.6453 -1027.7474 0.0000 6246.9302 0.0000 10957.6167 0.0000 10957.6167 10957.6167 0.0000 LINE MINIMIZER BRACKET: DX 0.00059898 0.00539082 DU -0.511198 56.6375 DUDX -1977.98 272.093 20841.8 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1422.6610 1425.9714 2764.8510 163.1416 -37.6454 -1028.2967 0.0000 6246.9239 0.0000 10957.6069 0.0000 10957.6069 10957.6069 0.0000 LINE MINIMIZER BRACKET: DX 0.00052658 7.24001e-05 DU -0.52105 0.00985219 DUDX -1977.98 -0.219789 272.093 LINE MINIMIZER REDUCING GRADIENT FROM 2331.23 TO 2.33123 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1482.6335 1434.5073 2777.9905 162.2884 -37.6438 -1073.4038 0.0000 6247.3626 0.0000 10993.7347 0.0000 10993.7347 10993.7347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043504 DU 0 36.1279 DUDX -2331.23 -2331.23 18880.6 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1427.9731 1426.0240 2764.7016 162.8362 -37.6453 -1033.8047 0.0000 6246.9692 0.0000 10957.0541 0.0000 10957.0541 10957.0541 0.0000 LINE MINIMIZER BRACKET: DX 0.000476779 0.00387362 DU -0.552747 36.6806 DUDX -2331.23 11.7522 18880.6 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1427.4279 1426.0089 2764.6990 162.8644 -37.6453 -1033.2605 0.0000 6246.9646 0.0000 10957.0591 0.0000 10957.0591 10957.0591 0.0000 LINE MINIMIZER BRACKET: DX 4.76779e-05 0.00387362 DU -0.00502227 36.6806 DUDX -222.324 11.7522 18880.6 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 0.0233709 s/step 0.270496 days/ns 81.0742 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1427.9184 1426.0224 2764.7012 162.8390 -37.6453 -1033.7504 0.0000 6246.9687 0.0000 10957.0541 0.0000 10957.0541 10957.0541 0.0000 LINE MINIMIZER BRACKET: DX 4.29101e-05 4.76779e-06 DU -0.00502895 6.68416e-06 DUDX -222.324 -11.6532 11.7522 LINE MINIMIZER REDUCING GRADIENT FROM 2326.44 TO 2.32644 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1405.9385 1424.1458 2780.2850 164.5296 -37.6089 -994.7810 0.0000 6247.7319 0.0000 10990.2409 0.0000 10990.2409 10990.2409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00386935 DU 0 33.1868 DUDX -2326.44 -2326.44 19522.8 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1424.5797 1425.0920 2764.7607 162.8295 -37.6415 -1030.0954 0.0000 6247.0476 0.0000 10956.5726 0.0000 10956.5726 10956.5726 0.0000 LINE MINIMIZER BRACKET: DX 0.000412802 0.00345655 DU -0.481548 33.6683 DUDX -2326.44 -6.39737 19522.8 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1421.9669 1424.4470 2765.1067 162.8564 -37.6383 -1026.9465 0.0000 6247.1141 0.0000 10956.9063 0.0000 10956.9063 10956.9063 0.0000 LINE MINIMIZER BRACKET: DX 0.000412802 0.000345655 DU -0.481548 0.333731 DUDX -2326.44 -6.39737 1937.75 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1424.3109 1425.0220 2764.7831 162.8307 -37.6412 -1029.7841 0.0000 6247.0542 0.0000 10956.5757 0.0000 10956.5757 10956.5757 0.0000 LINE MINIMIZER BRACKET: DX 0.000412802 3.45655e-05 DU -0.481548 0.00314068 DUDX -2326.44 -6.39737 187.955 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1424.5528 1425.0849 2764.7628 162.8296 -37.6415 -1030.0643 0.0000 6247.0482 0.0000 10956.5725 0.0000 10956.5725 10956.5725 0.0000 LINE MINIMIZER BRACKET: DX 3.45655e-06 3.11089e-05 DU -3.51422e-06 0.00314419 DUDX -6.39737 13.0372 187.955 LINE MINIMIZER REDUCING GRADIENT FROM 1993.52 TO 1.99352 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1418.2315 1424.5115 2775.3471 165.4005 -37.6127 -1010.1714 0.0000 6248.0445 0.0000 10983.7511 0.0000 10983.7511 10983.7511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400296 DU 0 27.1785 DUDX -1993.52 -1993.52 15601.7 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1422.9404 1424.4124 2764.4256 162.9074 -37.6383 -1028.0875 0.0000 6247.1586 0.0000 10956.1185 0.0000 10956.1185 10956.1185 0.0000 LINE MINIMIZER BRACKET: DX 0.000454278 0.00354868 DU -0.454014 27.6325 DUDX -1993.52 -5.02327 15601.7 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1421.8402 1423.9952 2764.4355 163.0062 -37.6358 -1026.4941 0.0000 6247.2453 0.0000 10956.3926 0.0000 10956.3926 10956.3926 0.0000 LINE MINIMIZER BRACKET: DX 0.000454278 0.000354868 DU -0.454014 0.27403 DUDX -1993.52 -5.02327 1549.67 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1422.8241 1424.3664 2764.4158 162.9157 -37.6381 -1027.9301 0.0000 6247.1673 0.0000 10956.1211 0.0000 10956.1211 10956.1211 0.0000 LINE MINIMIZER BRACKET: DX 0.000454278 3.54868e-05 DU -0.454014 0.00258079 DUDX -1993.52 -5.02327 150.392 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 1422.9287 1424.4077 2764.4245 162.9082 -37.6383 -1028.0718 0.0000 6247.1595 0.0000 10956.1186 0.0000 10956.1186 10956.1186 0.0000 LINE MINIMIZER BRACKET: DX 0.000454278 3.54868e-06 DU -0.454014 2.49893e-05 DUDX -1993.52 -5.02327 10.5178 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1422.9379 1424.4114 2764.4254 162.9075 -37.6383 -1028.0842 0.0000 6247.1588 0.0000 10956.1185 0.0000 10956.1185 10956.1185 0.0000 LINE MINIMIZER BRACKET: DX 0.000454278 7.3874e-07 DU -0.454014 3.79505e-07 DUDX -1993.52 -5.02327 -1.78806 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1422.9404 1424.4124 2764.4256 162.9074 -37.6383 -1028.0875 0.0000 6247.1586 0.0000 10956.1185 0.0000 10956.1185 10956.1185 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2017.45 TO 2.01745 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1475.3071 1425.3221 2775.6682 165.1139 -37.6266 -1070.6714 0.0000 6248.2464 0.0000 10981.3596 0.0000 10981.3596 10981.3596 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00369423 DU 0 25.241 DUDX -2017.45 -2017.45 15641.4 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1428.0659 1423.9713 2764.3015 163.0095 -37.6371 -1033.2956 0.0000 6247.2799 0.0000 10955.6955 0.0000 10955.6955 10955.6955 0.0000 LINE MINIMIZER BRACKET: DX 0.000421068 0.00327316 DU -0.423031 25.6641 DUDX -2017.45 7.6322 15641.4 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1427.5436 1424.0091 2764.2976 162.9976 -37.6372 -1032.7790 0.0000 6247.2677 0.0000 10955.6995 0.0000 10955.6995 10955.6995 0.0000 LINE MINIMIZER BRACKET: DX 4.21068e-05 0.00327316 DU -0.00394758 25.6641 DUDX -194.737 7.6322 15641.4 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1428.0136 1423.9751 2764.3009 163.0083 -37.6371 -1033.2440 0.0000 6247.2787 0.0000 10955.6955 0.0000 10955.6955 10955.6955 0.0000 LINE MINIMIZER BRACKET: DX 4.21068e-06 0.00327316 DU -1.32521e-05 25.6641 DUDX -12.6034 7.6322 15641.4 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1428.0474 1423.9727 2764.3013 163.0091 -37.6371 -1033.2773 0.0000 6247.2795 0.0000 10955.6955 0.0000 10955.6955 10955.6955 0.0000 LINE MINIMIZER BRACKET: DX 2.72003e-06 1.49065e-06 DU -2.50548e-05 1.18027e-05 DUDX -12.6034 0.468513 7.6322 LINE MINIMIZER REDUCING GRADIENT FROM 1956.99 TO 1.95699 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1399.4739 1425.4915 2774.5973 164.7484 -37.6570 -993.7270 0.0000 6248.4143 0.0000 10981.3414 0.0000 10981.3414 10981.3414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.003565 DU 0 25.6459 DUDX -1956.99 -1956.99 16382.4 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1424.1991 1423.5937 2764.0744 163.0120 -37.6393 -1029.3169 0.0000 6247.3982 0.0000 10955.3213 0.0000 10955.3213 10955.3213 0.0000 LINE MINIMIZER BRACKET: DX 0.000381207 0.0031838 DU -0.374167 26.02 DUDX -1956.99 -5.783 16382.4 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 1421.1299 1423.3765 2764.1290 163.0482 -37.6411 -1025.9612 0.0000 6247.4978 0.0000 10955.5791 0.0000 10955.5791 10955.5791 0.0000 LINE MINIMIZER BRACKET: DX 0.000381207 0.00031838 DU -0.374167 0.257782 DUDX -1956.99 -5.783 1625.42 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1423.8863 1423.5679 2764.0699 163.0143 -37.6394 -1028.9833 0.0000 6247.4081 0.0000 10955.3237 0.0000 10955.3237 10955.3237 0.0000 LINE MINIMIZER BRACKET: DX 0.000381207 3.1838e-05 DU -0.374167 0.00241888 DUDX -1956.99 -5.783 157.274 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1424.1678 1423.5911 2764.0738 163.0122 -37.6393 -1029.2835 0.0000 6247.3992 0.0000 10955.3213 0.0000 10955.3213 10955.3213 0.0000 LINE MINIMIZER BRACKET: DX 0.000381207 3.1838e-06 DU -0.374167 5.17311e-06 DUDX -1956.99 -5.783 10.522 LINE MINIMIZER REDUCING GRADIENT FROM 1697.87 TO 1.69787 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1414.2421 1423.2878 2778.7958 165.3015 -37.6544 -1009.4426 0.0000 6248.5974 0.0000 10983.1276 0.0000 10983.1276 10983.1276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388216 DU 0 27.8063 DUDX -1697.87 -1697.87 16008.3 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1422.4531 1423.0720 2763.9930 163.0894 -37.6409 -1027.4769 0.0000 6247.5165 0.0000 10955.0063 0.0000 10955.0063 10955.0063 0.0000 LINE MINIMIZER BRACKET: DX 0.000388216 0.00349394 DU -0.31503 28.1213 DUDX -1697.87 74.9725 16008.3 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1422.6174 1423.1191 2763.9855 163.0801 -37.6407 -1027.6593 0.0000 6247.5047 0.0000 10955.0068 0.0000 10955.0068 10955.0068 0.0000 LINE MINIMIZER BRACKET: DX 3.88216e-05 0.00349394 DU -0.000527856 28.1213 DUDX -102.331 74.9725 16008.3 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1422.5225 1423.0918 2763.9894 163.0854 -37.6408 -1027.5542 0.0000 6247.5115 0.0000 10955.0057 0.0000 10955.0057 10955.0057 0.0000 LINE MINIMIZER BRACKET: DX 2.23907e-05 1.64309e-05 DU -0.0011482 0.000620344 DUDX -102.331 -0.0702455 74.9725 LINE MINIMIZER REDUCING GRADIENT FROM 1552.38 TO 1.55238 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1483.3816 1424.1865 2775.1573 165.8049 -37.6463 -1075.9687 0.0000 6248.6794 0.0000 10983.5948 0.0000 10983.5948 10983.5948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409426 DU 0 28.5891 DUDX -1552.38 -1552.38 15479.5 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1427.7317 1422.6957 2763.8452 163.2033 -37.6414 -1032.7393 0.0000 6247.6258 0.0000 10954.7210 0.0000 10954.7210 10954.7210 0.0000 LINE MINIMIZER BRACKET: DX 0.000409426 0.00368483 DU -0.284658 28.8737 DUDX -1552.38 161.409 15479.5 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1427.2020 1422.7302 2763.8470 163.1900 -37.6414 -1032.2243 0.0000 6247.6143 0.0000 10954.7179 0.0000 10954.7179 10954.7179 0.0000 LINE MINIMIZER BRACKET: DX 0.000368483 4.09426e-05 DU -0.287771 0.00311276 DUDX -1552.38 -9.85737 161.409 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 1427.2549 1422.7267 2763.8467 163.1913 -37.6414 -1032.2759 0.0000 6247.6155 0.0000 10954.7179 0.0000 10954.7179 10954.7179 0.0000 LINE MINIMIZER BRACKET: DX 4.09426e-06 3.68483e-05 DU -3.05652e-06 0.00311582 DUDX -9.85737 7.2704 161.409 LINE MINIMIZER REDUCING GRADIENT FROM 1239.74 TO 1.23974 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1403.0639 1422.2331 2772.3994 165.1064 -37.6443 -995.0001 0.0000 6248.8234 0.0000 10978.9818 0.0000 10978.9818 10978.9818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491537 DU 0 24.2639 DUDX -1239.74 -1239.74 11125.2 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1423.9876 1422.2110 2763.6962 163.2371 -37.6418 -1028.8127 0.0000 6247.7342 0.0000 10954.4117 0.0000 10954.4117 10954.4117 0.0000 LINE MINIMIZER BRACKET: DX 0.000493338 0.00442203 DU -0.30622 24.5701 DUDX -1239.74 -1.6753 11125.2 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1421.2185 1421.8371 2763.7532 163.3060 -37.6421 -1025.6573 0.0000 6247.8410 0.0000 10954.6564 0.0000 10954.6564 10954.6564 0.0000 LINE MINIMIZER BRACKET: DX 0.000493338 0.000442203 DU -0.30622 0.244678 DUDX -1239.74 -1.6753 1108.44 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1423.7039 1422.1698 2763.6938 163.2428 -37.6418 -1028.4994 0.0000 6247.7448 0.0000 10954.4141 0.0000 10954.4141 10954.4141 0.0000 LINE MINIMIZER BRACKET: DX 0.000493338 4.42203e-05 DU -0.30622 0.00237232 DUDX -1239.74 -1.6753 109.32 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1423.9592 1422.2068 2763.6959 163.2377 -37.6418 -1028.7814 0.0000 6247.7352 0.0000 10954.4117 0.0000 10954.4117 10954.4117 0.0000 LINE MINIMIZER BRACKET: DX 0.000493338 4.42203e-06 DU -0.30622 4.77624e-06 DUDX -1239.74 -1.6753 9.42405 LINE MINIMIZER REDUCING GRADIENT FROM 1159.06 TO 1.15906 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1426.1930 1422.0627 2774.8317 164.4048 -37.6614 -1020.9151 0.0000 6249.2911 0.0000 10978.2068 0.0000 10978.2068 10978.2068 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00517945 DU 0 23.7951 DUDX -1159.06 -1159.06 10361.6 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1423.5228 1421.7563 2763.5664 163.1957 -37.6438 -1028.1777 0.0000 6247.8890 0.0000 10954.1088 0.0000 10954.1088 10954.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000521737 0.00465771 DU -0.302938 24.098 DUDX -1159.06 -2.13387 10361.6 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1423.2582 1421.4367 2763.6872 163.1884 -37.6457 -1027.6034 0.0000 6248.0269 0.0000 10954.3484 0.0000 10954.3484 10954.3484 0.0000 LINE MINIMIZER BRACKET: DX 0.000521737 0.000465771 DU -0.302938 0.239628 DUDX -1159.06 -2.13387 1031.25 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1423.4910 1421.7209 2763.5685 163.1937 -37.6440 -1028.1218 0.0000 6247.9028 0.0000 10954.1110 0.0000 10954.1110 10954.1110 0.0000 LINE MINIMIZER BRACKET: DX 0.000521737 4.65771e-05 DU -0.302938 0.00229708 DUDX -1159.06 -2.13387 101.18 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 1423.5195 1421.7528 2763.5665 163.1955 -37.6438 -1028.1722 0.0000 6247.8904 0.0000 10954.1088 0.0000 10954.1088 10954.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000521737 4.65771e-06 DU -0.302938 9.53876e-06 DUDX -1159.06 -2.13387 8.19725 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1423.5219 1421.7554 2763.5665 163.1957 -37.6438 -1028.1763 0.0000 6247.8894 0.0000 10954.1088 0.0000 10954.1088 10954.1088 0.0000 LINE MINIMIZER BRACKET: DX 0.000521737 1.18835e-06 DU -0.302938 3.7705e-06 DUDX -1159.06 -2.13387 0.501966 LINE MINIMIZER REDUCING GRADIENT FROM 1401.61 TO 1.40161 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1460.0490 1423.2870 2770.7936 166.0736 -37.6820 -1057.4768 0.0000 6249.5608 0.0000 10974.6052 0.0000 10974.6052 10974.6052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430609 DU 0 20.4964 DUDX -1401.61 -1401.61 10923.2 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1426.9390 1421.4084 2763.3289 163.3571 -37.6483 -1031.6955 0.0000 6248.0758 0.0000 10953.7656 0.0000 10953.7656 10953.7656 0.0000 LINE MINIMIZER BRACKET: DX 0.000489774 0.00381631 DU -0.343195 20.8396 DUDX -1401.61 0.186631 10923.2 LINE MINIMIZER REDUCING GRADIENT FROM 1432.82 TO 1.43282 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1392.9893 1420.7541 2772.5110 164.9341 -37.6961 -985.9520 0.0000 6249.8265 0.0000 10977.3669 0.0000 10977.3669 10977.3669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00429814 DU 0 23.6013 DUDX -1432.82 -1432.82 12462.5 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1422.6998 1420.8607 2763.2199 163.3852 -37.6534 -1027.3204 0.0000 6248.2532 0.0000 10953.4451 0.0000 10953.4451 10953.4451 0.0000 LINE MINIMIZER BRACKET: DX 0.000444725 0.00385341 DU -0.320489 23.9218 DUDX -1432.82 -8.04738 12462.5 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1419.1618 1420.4757 2763.3231 163.4347 -37.6578 -1023.4651 0.0000 6248.4077 0.0000 10953.6802 0.0000 10953.6802 10953.6802 0.0000 LINE MINIMIZER BRACKET: DX 0.000444725 0.000385341 DU -0.320489 0.235146 DUDX -1432.82 -8.04738 1228.8 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1422.3403 1420.8185 2763.2220 163.3891 -37.6538 -1026.9375 0.0000 6248.2687 0.0000 10953.4471 0.0000 10953.4471 10953.4471 0.0000 LINE MINIMIZER BRACKET: DX 0.000444725 3.85341e-05 DU -0.320489 0.00207107 DUDX -1432.82 -8.04738 115.54 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1422.6638 1420.8564 2763.2201 163.3856 -37.6534 -1027.2821 0.0000 6248.2548 0.0000 10953.4451 0.0000 10953.4451 10953.4451 0.0000 LINE MINIMIZER BRACKET: DX 3.85341e-06 3.46807e-05 DU -1.24026e-05 0.00208348 DUDX -8.04738 4.31037 115.54 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1422.6741 1420.8577 2763.2200 163.3854 -37.6534 -1027.2931 0.0000 6248.2543 0.0000 10953.4451 0.0000 10953.4451 10953.4451 0.0000 LINE MINIMIZER BRACKET: DX 1.10305e-06 3.46807e-05 DU -5.8181e-06 0.00208348 DUDX 0.772908 4.31037 115.54 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 1422.6638 1420.8564 2763.2201 163.3856 -37.6534 -1027.2821 0.0000 6248.2548 0.0000 10953.4451 0.0000 10953.4451 10953.4451 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1292.14 TO 1.29214 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1447.8640 1422.1446 2773.3321 165.8705 -37.6840 -1044.7067 0.0000 6250.4027 0.0000 10977.2231 0.0000 10977.2231 10977.2231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00490188 DU 0 23.778 DUDX -1292.14 -1292.14 10981.9 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1424.5615 1420.4782 2763.0318 163.4919 -37.6568 -1029.2705 0.0000 6248.4765 0.0000 10953.1126 0.0000 10953.1126 10953.1126 0.0000 LINE MINIMIZER BRACKET: DX 0.000515546 0.00438634 DU -0.332475 24.1105 DUDX -1292.14 2.23985 10981.9 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1424.3637 1420.5106 2763.0373 163.4796 -37.6565 -1029.0733 0.0000 6248.4543 0.0000 10953.1158 0.0000 10953.1158 10953.1158 0.0000 LINE MINIMIZER BRACKET: DX 5.15546e-05 0.00438634 DU -0.00322428 24.1105 DUDX -127.158 2.23985 10981.9 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1424.5416 1420.4814 2763.0322 163.4906 -37.6568 -1029.2508 0.0000 6248.4743 0.0000 10953.1126 0.0000 10953.1126 10953.1126 0.0000 LINE MINIMIZER BRACKET: DX 5.15546e-06 0.00438634 DU -2.96795e-05 24.1105 DUDX -10.6995 2.23985 10981.9 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1424.5587 1420.4787 2763.0318 163.4917 -37.6568 -1029.2677 0.0000 6248.4762 0.0000 10953.1126 0.0000 10953.1126 10953.1126 0.0000 LINE MINIMIZER BRACKET: DX 7.22008e-07 0.00438634 DU -1.03762e-05 24.1105 DUDX 0.427726 2.23985 10981.9 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1424.5615 1420.4782 2763.0318 163.4919 -37.6568 -1029.2705 0.0000 6248.4765 0.0000 10953.1126 0.0000 10953.1126 10953.1126 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1460 TO 1.46 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1441.1545 1426.4696 2778.9443 163.3807 -37.6990 -1036.1351 0.0000 6250.9575 0.0000 10987.0724 0.0000 10987.0724 10987.0724 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455524 DU 0 33.9598 DUDX -1460 -1460 16380.1 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1425.3849 1420.4826 2762.7658 163.2711 -37.6612 -1030.1100 0.0000 6248.7200 0.0000 10952.8533 0.0000 10952.8533 10952.8533 0.0000 LINE MINIMIZER BRACKET: DX 0.000455524 0.00409972 DU -0.259243 34.2191 DUDX -1460 321.795 16380.1 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1425.2224 1420.4720 2762.7835 163.3075 -37.6604 -1029.9609 0.0000 6248.6760 0.0000 10952.8401 0.0000 10952.8401 10952.8401 0.0000 LINE MINIMIZER BRACKET: DX 0.000373256 8.22676e-05 DU -0.272478 0.0132343 DUDX -1460 -0.0168111 321.795 LINE MINIMIZER REDUCING GRADIENT FROM 1241.27 TO 1.24127 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 1400.8092 1421.5871 2783.1694 167.1603 -37.7069 -991.2566 0.0000 6251.4964 0.0000 10995.2588 0.0000 10995.2588 10995.2588 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00576972 DU 0 42.4187 DUDX -1241.27 -1241.27 15935 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1421.6400 1419.8951 2762.7482 163.4740 -37.6653 -1026.4240 0.0000 6248.9521 0.0000 10952.6202 0.0000 10952.6202 10952.6202 0.0000 LINE MINIMIZER BRACKET: DX 0.000576972 0.00519275 DU -0.21994 42.6387 DUDX -1241.27 478.803 15935 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1422.6118 1420.0403 2762.7114 163.4228 -37.6639 -1027.4158 0.0000 6248.8751 0.0000 10952.5817 0.0000 10952.5817 10952.5817 0.0000 LINE MINIMIZER BRACKET: DX 0.000416358 0.000160614 DU -0.258388 0.0384484 DUDX -1241.27 0.0099819 478.803 LINE MINIMIZER REDUCING GRADIENT FROM 1166.79 TO 1.16679 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1461.2326 1426.6179 2782.9782 164.4944 -37.7175 -1052.4777 0.0000 6252.2247 0.0000 10997.3527 0.0000 10997.3527 10997.3527 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00674608 DU 0 44.771 DUDX -1166.79 -1166.79 14425.5 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1425.1354 1419.8606 2762.6798 163.2400 -37.6696 -1030.1272 0.0000 6249.2026 0.0000 10952.3216 0.0000 10952.3216 10952.3216 0.0000 LINE MINIMIZER BRACKET: DX 0.000674608 0.00607148 DU -0.260099 45.0311 DUDX -1166.79 395.633 14425.5 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1424.4684 1419.8885 2762.6444 163.2801 -37.6681 -1029.4450 0.0000 6249.1195 0.0000 10952.2878 0.0000 10952.2878 10952.2878 0.0000 LINE MINIMIZER BRACKET: DX 0.000503781 0.000170828 DU -0.293895 0.0337962 DUDX -1166.79 0.0202241 395.633 LINE MINIMIZER REDUCING GRADIENT FROM 1413.47 TO 1.41347 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1434.4032 1426.2269 2793.6509 166.1076 -37.7342 -1024.6929 0.0000 6252.8934 0.0000 11010.8550 0.0000 11010.8550 11010.8550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602862 DU 0 58.5672 DUDX -1413.47 -1413.47 20831.9 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1424.1958 1419.6485 2762.5024 163.2378 -37.6751 -1029.2913 0.0000 6249.4874 0.0000 10952.1054 0.0000 10952.1054 10952.1054 0.0000 LINE MINIMIZER BRACKET: DX 0.000602862 0.00542576 DU -0.182408 58.7496 DUDX -1413.47 808.869 20831.9 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1424.2624 1419.7134 2762.4708 163.2449 -37.6726 -1029.3555 0.0000 6249.3533 0.0000 10952.0167 0.0000 10952.0167 10952.0167 0.0000 LINE MINIMIZER BRACKET: DX 0.00038349 0.000219371 DU -0.271109 0.0887003 DUDX -1413.47 -0.189122 808.869 LINE MINIMIZER REDUCING GRADIENT FROM 1482.45 TO 1.48245 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1414.5740 1427.3077 2777.8242 167.9963 -37.7300 -1009.5448 0.0000 6253.0733 0.0000 10993.5008 0.0000 10993.5008 10993.5008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00547883 DU 0 41.4841 DUDX -1482.45 -1482.45 16663.4 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 1422.2010 1419.6486 2761.8895 163.4402 -37.6787 -1027.5186 0.0000 6249.7168 0.0000 10951.6989 0.0000 10951.6989 10951.6989 0.0000 LINE MINIMIZER BRACKET: DX 0.000547883 0.00493094 DU -0.317772 41.8018 DUDX -1482.45 322.881 16663.4 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1422.5518 1419.6468 2761.9590 163.4007 -37.6776 -1027.8493 0.0000 6249.6517 0.0000 10951.6831 0.0000 10951.6831 10951.6831 0.0000 LINE MINIMIZER BRACKET: DX 0.000449918 9.79647e-05 DU -0.333564 0.0157923 DUDX -1482.45 -0.0928671 322.881 LINE MINIMIZER REDUCING GRADIENT FROM 1728.46 TO 1.72846 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1451.4519 1423.6506 2778.2043 163.0084 -37.6881 -1049.1335 0.0000 6253.4990 0.0000 10982.9927 0.0000 10982.9927 10982.9927 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00452365 DU 0 31.3095 DUDX -1728.46 -1728.46 15535.4 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1424.6397 1419.4283 2761.9611 163.1778 -37.6789 -1030.2625 0.0000 6250.0284 0.0000 10951.2939 0.0000 10951.2939 10951.2939 0.0000 LINE MINIMIZER BRACKET: DX 0.000452365 0.00407129 DU -0.389263 31.6988 DUDX -1728.46 7.11851 15535.4 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1424.4229 1419.4440 2761.9446 163.1982 -37.6788 -1030.0241 0.0000 6249.9906 0.0000 10951.2975 0.0000 10951.2975 10951.2975 0.0000 LINE MINIMIZER BRACKET: DX 4.52365e-05 0.00407129 DU -0.00359845 31.6988 DUDX -166.356 7.11851 15535.4 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1424.6180 1419.4298 2761.9593 163.1798 -37.6789 -1030.2387 0.0000 6250.0246 0.0000 10951.2939 0.0000 10951.2939 10951.2939 0.0000 LINE MINIMIZER BRACKET: DX 4.07129e-05 4.52365e-06 DU -0.00361095 1.24938e-05 DUDX -166.356 -10.2281 7.11851 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1424.6265 1419.4292 2761.9600 163.1790 -37.6789 -1030.2481 0.0000 6250.0261 0.0000 10951.2939 0.0000 10951.2939 10951.2939 0.0000 LINE MINIMIZER BRACKET: DX 1.78093e-06 2.74273e-06 DU -9.99293e-06 2.24867e-05 DUDX -10.2281 -3.39889 7.11851 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1424.6285 1419.4291 2761.9602 163.1788 -37.6789 -1030.2502 0.0000 6250.0264 0.0000 10951.2939 0.0000 10951.2939 10951.2939 0.0000 LINE MINIMIZER BRACKET: DX 4.01905e-07 2.34082e-06 DU -2.79688e-07 2.27664e-05 DUDX -3.39889 -1.85771 7.11851 LINE MINIMIZER REDUCING GRADIENT FROM 1817.88 TO 1.81788 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1421.6229 1420.0200 2772.6152 164.3669 -37.6618 -1016.0005 0.0000 6254.0439 0.0000 10979.0065 0.0000 10979.0065 10979.0065 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416683 DU 0 27.7126 DUDX -1817.88 -1817.88 15145.9 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1423.2722 1418.8782 2761.6850 163.1388 -37.6774 -1028.8599 0.0000 6250.4494 0.0000 10950.8863 0.0000 10950.8863 10950.8863 0.0000 LINE MINIMIZER BRACKET: DX 0.000447227 0.0037196 DU -0.407541 28.1201 DUDX -1817.88 -4.4049 15145.9 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 1422.3333 1418.5326 2761.7151 163.1360 -37.6761 -1027.6783 0.0000 6250.8027 0.0000 10951.1654 0.0000 10951.1654 10951.1654 0.0000 LINE MINIMIZER BRACKET: DX 0.000447227 0.00037196 DU -0.407541 0.27906 DUDX -1817.88 -4.4049 1505.06 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1423.1705 1418.8391 2761.6775 163.1372 -37.6773 -1028.7427 0.0000 6250.4847 0.0000 10950.8890 0.0000 10950.8890 10950.8890 0.0000 LINE MINIMIZER BRACKET: DX 0.000447227 3.7196e-05 DU -0.407541 0.00263492 DUDX -1817.88 -4.4049 146.492 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1423.2619 1418.8743 2761.6842 163.1386 -37.6774 -1028.8482 0.0000 6250.4529 0.0000 10950.8863 0.0000 10950.8863 10950.8863 0.0000 LINE MINIMIZER BRACKET: DX 0.000447227 3.7196e-06 DU -0.407541 5.76335e-06 DUDX -1817.88 -4.4049 10.6844 LINE MINIMIZER REDUCING GRADIENT FROM 1600.9 TO 1.6009 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1422.1962 1418.8541 2781.2407 165.4751 -37.6421 -1021.3009 0.0000 6254.5217 0.0000 10983.3447 0.0000 10983.3447 10983.3447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00454194 DU 0 32.4584 DUDX -1600.9 -1600.9 15897.1 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1422.5425 1418.4221 2761.4829 163.1626 -37.6742 -1028.2316 0.0000 6250.8520 0.0000 10950.5563 0.0000 10950.5563 10950.5563 0.0000 LINE MINIMIZER BRACKET: DX 0.000454194 0.00408775 DU -0.330058 32.7884 DUDX -1600.9 147.576 15897.1 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1422.6083 1418.4628 2761.4814 163.1581 -37.6745 -1028.2946 0.0000 6250.8120 0.0000 10950.5535 0.0000 10950.5535 10950.5535 0.0000 LINE MINIMIZER BRACKET: DX 0.000408775 4.54194e-05 DU -0.332811 0.00275282 DUDX -1600.9 -27.2927 147.576 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1422.5980 1418.4565 2761.4813 163.1588 -37.6745 -1028.2849 0.0000 6250.8182 0.0000 10950.5534 0.0000 10950.5534 10950.5534 0.0000 LINE MINIMIZER BRACKET: DX 7.05118e-06 3.83682e-05 DU -9.5043e-05 0.00284786 DUDX -27.2927 -0.145357 147.576 LINE MINIMIZER REDUCING GRADIENT FROM 2208.52 TO 2.20852 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1439.7472 1419.6069 2762.6645 164.0787 -37.6286 -1043.3016 0.0000 6254.8473 0.0000 10960.0145 0.0000 10960.0145 10960.0145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323439 DU 0 9.46104 DUDX -2208.52 -2208.52 8055.89 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1425.4430 1417.9939 2760.8360 163.1989 -37.6652 -1031.6917 0.0000 6251.6708 0.0000 10949.7858 0.0000 10949.7858 10949.7858 0.0000 LINE MINIMIZER BRACKET: DX 0.000695722 0.00253867 DU -0.767632 10.2287 DUDX -2208.52 1.37156 8055.89 LINE MINIMIZER REDUCING GRADIENT FROM 2608.98 TO 2.60898 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1401.7541 1413.9800 2770.6599 163.1285 -37.5989 -1001.4224 0.0000 6255.8242 0.0000 10966.3254 0.0000 10966.3254 10966.3254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268569 DU 0 16.5396 DUDX -2608.98 -2608.98 14936.4 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 1421.3621 1416.9072 2760.7532 163.0061 -37.6558 -1027.3870 0.0000 6252.2784 0.0000 10949.2641 0.0000 10949.2641 10949.2641 0.0000 LINE MINIMIZER BRACKET: DX 0.0003996 0.00228609 DU -0.521712 17.0613 DUDX -2608.98 -2.03473 14936.4 LINE MINIMIZER REDUCING GRADIENT FROM 2197.98 TO 2.19798 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1440.4186 1416.7074 2767.6955 164.1813 -37.6085 -1042.4057 0.0000 6256.4490 0.0000 10965.4375 0.0000 10965.4375 10965.4375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312691 DU 0 16.1734 DUDX -2197.98 -2197.98 12536.4 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1423.3602 1416.4211 2760.4387 163.0114 -37.6492 -1029.7201 0.0000 6252.8902 0.0000 10948.7521 0.0000 10948.7521 10948.7521 0.0000 LINE MINIMIZER BRACKET: DX 0.000466254 0.00266065 DU -0.511943 16.6854 DUDX -2197.98 1.73637 12536.4 LINE MINIMIZER REDUCING GRADIENT FROM 2291.11 TO 2.29111 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1436.8222 1416.6692 2765.0208 164.1850 -37.6302 -1041.4986 0.0000 6257.1313 0.0000 10960.6997 0.0000 10960.6997 10960.6997 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294023 DU 0 11.9475 DUDX -2291.11 -2291.11 10416.8 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1424.9571 1416.0553 2760.0140 163.0753 -37.6463 -1031.9535 0.0000 6253.6432 0.0000 10948.1452 0.0000 10948.1452 10948.1452 0.0000 LINE MINIMIZER BRACKET: DX 0.000530044 0.00241019 DU -0.606959 12.5545 DUDX -2291.11 0.720099 10416.8 LINE MINIMIZER REDUCING GRADIENT FROM 3029.56 TO 3.02956 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1405.4990 1412.5024 2763.4754 163.2983 -37.6256 -1010.3654 0.0000 6257.9600 0.0000 10954.7441 0.0000 10954.7441 10954.7441 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219638 DU 0 6.59892 DUDX -3029.56 -3029.56 9058.19 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1419.5740 1414.8347 2759.5220 162.9859 -37.6418 -1026.6792 0.0000 6254.7124 0.0000 10947.3081 0.0000 10947.3081 10947.3081 0.0000 LINE MINIMIZER BRACKET: DX 0.000551381 0.001645 DU -0.837111 7.43604 DUDX -3029.56 -5.82936 9058.19 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1418.0325 1414.5132 2759.5516 162.9781 -37.6403 -1025.0870 0.0000 6255.0333 0.0000 10947.3814 0.0000 10947.3814 10947.3814 0.0000 LINE MINIMIZER BRACKET: DX 0.000551381 0.0001645 DU -0.837111 0.0733568 DUDX -3029.56 -5.82936 897.534 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1419.4185 1414.8016 2759.5213 162.9847 -37.6416 -1026.5203 0.0000 6254.7445 0.0000 10947.3087 0.0000 10947.3087 10947.3087 0.0000 LINE MINIMIZER BRACKET: DX 0.000551381 1.645e-05 DU -0.837111 0.000654889 DUDX -3029.56 -5.82936 84.4796 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1419.5584 1414.8314 2759.5219 162.9858 -37.6418 -1026.6633 0.0000 6254.7156 0.0000 10947.3081 0.0000 10947.3081 10947.3081 0.0000 LINE MINIMIZER BRACKET: DX 0.000551381 1.645e-06 DU -0.837111 1.71808e-05 DUDX -3029.56 -5.82936 3.20122 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 0.0235332 s/step 0.272375 days/ns 81.0742 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1419.5712 1414.8341 2759.5220 162.9859 -37.6418 -1026.6763 0.0000 6254.7130 0.0000 10947.3081 0.0000 10947.3081 10947.3081 0.0000 LINE MINIMIZER BRACKET: DX 0.000551381 2.94628e-07 DU -0.837111 6.3726e-06 DUDX -3029.56 -5.82936 -4.21193 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1419.5740 1414.8347 2759.5220 162.9859 -37.6418 -1026.6792 0.0000 6254.7124 0.0000 10947.3081 0.0000 10947.3081 10947.3081 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 5868.14 TO 5.86814 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1431.7851 1411.7300 2763.0726 163.1323 -37.6131 -1040.2511 0.0000 6259.0384 0.0000 10950.8941 0.0000 10950.8941 10950.8941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145365 DU 0 3.58608 DUDX -5868.14 -5868.14 10793 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1423.3445 1413.3702 2759.1743 162.8835 -37.6325 -1031.5495 0.0000 6256.2175 0.0000 10945.8080 0.0000 10945.8080 10945.8080 0.0000 LINE MINIMIZER BRACKET: DX 0.000511704 0.000941942 DU -1.50005 5.08613 DUDX -5868.14 3.45056 10793 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8036.03 TO 8.03603 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1422.2100 1436.3869 3095.5690 189.9507 -37.6600 -1004.6660 0.0000 6256.4406 0.0000 11358.2311 0.0000 11358.2311 11358.2311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409579 DU 0 412.423 DUDX -8036.03 -8036.03 206742 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1420.5835 1414.2834 2759.8535 163.1873 -37.6352 -1029.4955 0.0000 6256.2373 0.0000 10947.0143 0.0000 10947.0143 10947.0143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000409579 DU 0 1.20627 DUDX -8036.03 -8036.03 13935 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1422.2669 1413.6693 2758.5595 162.9323 -37.6335 -1030.8137 0.0000 6256.2246 0.0000 10945.2054 0.0000 10945.2054 10945.2054 0.0000 LINE MINIMIZER BRACKET: DX 0.000149865 0.000259714 DU -0.602571 1.80884 DUDX -8036.03 -3.44536 13935 LINE MINIMIZER REDUCING GRADIENT FROM 2127.07 TO 2.12707 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1641.9383 1506.6544 2932.2028 184.4371 -37.7514 -1005.8462 0.0000 6256.9455 0.0000 11478.5806 0.0000 11478.5806 11478.5806 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0168878 DU 0 533.375 DUDX -2127.07 -2127.07 65041.1 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1421.7135 1414.3761 2759.2158 163.0062 -37.6452 -1029.6177 0.0000 6256.2844 0.0000 10947.3332 0.0000 10947.3332 10947.3332 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168878 DU 0 2.12779 DUDX -2127.07 -2127.07 4646.77 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1421.5537 1413.6863 2758.3587 162.9056 -37.6371 -1030.4688 0.0000 6256.2431 0.0000 10944.6414 0.0000 10944.6414 10944.6414 0.0000 LINE MINIMIZER BRACKET: DX 0.000530282 0.0011585 DU -0.563995 2.69178 DUDX -2127.07 0.0268457 4646.77 LINE MINIMIZER REDUCING GRADIENT FROM 2200.51 TO 2.20051 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 1611.8427 1487.0618 3028.4449 189.8989 -37.7563 -1056.9781 0.0000 6257.2072 0.0000 11479.7211 0.0000 11479.7211 11479.7211 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0138271 DU 0 535.08 DUDX -2200.51 -2200.51 79174.9 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1428.2406 1413.2647 2759.7570 162.8699 -37.6489 -1035.5298 0.0000 6256.3248 0.0000 10947.2782 0.0000 10947.2782 10947.2782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138271 DU 0 2.6368 DUDX -2200.51 -2200.51 6014.51 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1423.0754 1413.4045 2758.1741 162.8360 -37.6403 -1031.8804 0.0000 6256.2647 0.0000 10944.2339 0.0000 10944.2339 10944.2339 0.0000 LINE MINIMIZER BRACKET: DX 0.000370382 0.00101233 DU -0.40752 3.04432 DUDX -2200.51 -0.0764816 6014.51 LINE MINIMIZER REDUCING GRADIENT FROM 1766 TO 1.766 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1452.0367 1455.0624 2886.2184 177.7181 -37.7499 -1000.3707 0.0000 6257.3057 0.0000 11190.2207 0.0000 11190.2207 11190.2207 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116077 DU 0 245.987 DUDX -1766 -1766 44369.3 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1420.3329 1413.3804 2758.9632 162.8361 -37.6513 -1029.3981 0.0000 6256.3586 0.0000 10944.8217 0.0000 10944.8217 10944.8217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116077 DU 0 0.587771 DUDX -1766 -1766 2781.13 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1421.8615 1413.2843 2758.1687 162.7978 -37.6446 -1030.9332 0.0000 6256.3009 0.0000 10943.8354 0.0000 10943.8354 10943.8354 0.0000 LINE MINIMIZER BRACKET: DX 0.000451054 0.000709715 DU -0.398522 0.986294 DUDX -1766 -0.779448 2781.13 LINE MINIMIZER REDUCING GRADIENT FROM 1987.5 TO 1.9875 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1448.3871 1442.7905 2811.6103 170.2415 -37.7644 -1025.6255 0.0000 6257.3433 0.0000 11066.9827 0.0000 11066.9827 11066.9827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0079322 DU 0 123.147 DUDX -1987.5 -1987.5 32997.3 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1421.2614 1413.8484 2758.1065 162.9004 -37.6566 -1031.2081 0.0000 6256.3982 0.0000 10943.6503 0.0000 10943.6503 10943.6503 0.0000 LINE MINIMIZER BRACKET: DX 0.00079322 0.00713898 DU -0.18514 123.332 DUDX -1987.5 1520.55 32997.3 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1421.4328 1413.5387 2757.9856 162.8384 -37.6514 -1031.1112 0.0000 6256.3559 0.0000 10943.3889 0.0000 10943.3889 10943.3889 0.0000 LINE MINIMIZER BRACKET: DX 0.000449388 0.000343832 DU -0.446552 0.261412 DUDX -1987.5 0.0660509 1520.55 LINE MINIMIZER REDUCING GRADIENT FROM 2009.22 TO 2.00922 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1461.7939 1429.5726 2799.5769 167.2735 -37.7097 -1054.2803 0.0000 6257.4803 0.0000 11023.7073 0.0000 11023.7073 11023.7073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00651137 DU 0 80.3185 DUDX -2009.22 -2009.22 26667.5 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 1423.6056 1413.5420 2758.0352 162.8024 -37.6573 -1033.7767 0.0000 6256.4632 0.0000 10943.0145 0.0000 10943.0145 10943.0145 0.0000 LINE MINIMIZER BRACKET: DX 0.000651137 0.00586023 DU -0.374332 80.6928 DUDX -2009.22 859.608 26667.5 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1422.9112 1413.5037 2757.9246 162.8021 -37.6555 -1032.9863 0.0000 6256.4309 0.0000 10942.9307 0.0000 10942.9307 10942.9307 0.0000 LINE MINIMIZER BRACKET: DX 0.000456043 0.000195093 DU -0.458178 0.0838462 DUDX -2009.22 -0.0207409 859.608 LINE MINIMIZER REDUCING GRADIENT FROM 2052.29 TO 2.05229 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1416.6263 1424.2002 2790.4498 165.6263 -37.6874 -1005.7886 0.0000 6257.7301 0.0000 11011.1567 0.0000 11011.1567 11011.1567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00554557 DU 0 68.226 DUDX -2052.29 -2052.29 26733 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1420.4176 1413.2964 2757.9054 162.7245 -37.6587 -1030.6568 0.0000 6256.5566 0.0000 10942.5850 0.0000 10942.5850 10942.5850 0.0000 LINE MINIMIZER BRACKET: DX 0.000554557 0.00499101 DU -0.345721 68.5718 DUDX -2052.29 806.204 26733 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1421.0787 1413.3261 2757.8377 162.7384 -37.6578 -1031.3222 0.0000 6256.5210 0.0000 10942.5219 0.0000 10942.5219 10942.5219 0.0000 LINE MINIMIZER BRACKET: DX 0.000398192 0.000156365 DU -0.408728 0.0630066 DUDX -2052.29 -0.234994 806.204 LINE MINIMIZER REDUCING GRADIENT FROM 1610.89 TO 1.61089 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1441.9277 1425.6563 2787.4300 168.3421 -37.6770 -1041.5158 0.0000 6257.8797 0.0000 11002.0431 0.0000 11002.0431 11002.0431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00612713 DU 0 59.5211 DUDX -1610.89 -1610.89 20932 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1421.7723 1413.5209 2757.6950 162.9408 -37.6598 -1032.6878 0.0000 6256.6532 0.0000 10942.2347 0.0000 10942.2347 10942.2347 0.0000 LINE MINIMIZER BRACKET: DX 0.000612713 0.00551442 DU -0.287282 59.8084 DUDX -1610.89 672.095 20932 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1421.5360 1413.4396 2757.6642 162.8729 -37.6592 -1032.2937 0.0000 6256.6142 0.0000 10942.1740 0.0000 10942.1740 10942.1740 0.0000 LINE MINIMIZER BRACKET: DX 0.000432251 0.000180462 DU -0.347965 0.060683 DUDX -1610.89 0.347068 672.095 LINE MINIMIZER REDUCING GRADIENT FROM 1711.64 TO 1.71164 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1446.6074 1422.5071 2781.3648 165.6497 -37.6480 -1045.9410 0.0000 6258.0029 0.0000 10990.5429 0.0000 10990.5429 10990.5429 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00520929 DU 0 48.369 DUDX -1711.64 -1711.64 20290.3 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1422.7910 1413.4360 2757.5013 162.8817 -37.6582 -1033.8468 0.0000 6256.7494 0.0000 10941.8545 0.0000 10941.8545 10941.8545 0.0000 LINE MINIMIZER BRACKET: DX 0.000520929 0.00468836 DU -0.319468 48.6884 DUDX -1711.64 485.334 20290.3 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 1422.4900 1413.4194 2757.4889 162.8746 -37.6584 -1033.5073 0.0000 6256.7195 0.0000 10941.8266 0.0000 10941.8266 10941.8266 0.0000 LINE MINIMIZER BRACKET: DX 0.000405862 0.000115067 DU -0.347376 0.0279083 DUDX -1711.64 -0.0597653 485.334 LINE MINIMIZER REDUCING GRADIENT FROM 1577.62 TO 1.57762 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1418.5709 1415.5030 2784.2076 165.3991 -37.5963 -1013.0678 0.0000 6258.2650 0.0000 10991.2815 0.0000 10991.2815 10991.2815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00517539 DU 0 49.4549 DUDX -1577.62 -1577.62 20637.4 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1420.8625 1412.7767 2757.6900 162.8153 -37.6523 -1031.7748 0.0000 6256.8706 0.0000 10941.5879 0.0000 10941.5879 10941.5879 0.0000 LINE MINIMIZER BRACKET: DX 0.000517539 0.00465785 DU -0.238664 49.6935 DUDX -1577.62 655.154 20637.4 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1421.3116 1412.9457 2757.5736 162.8255 -37.6541 -1032.2902 0.0000 6256.8262 0.0000 10941.5382 0.0000 10941.5382 10941.5382 0.0000 LINE MINIMIZER BRACKET: DX 0.000365669 0.000151871 DU -0.288418 0.0497543 DUDX -1577.62 0.0796148 655.154 LINE MINIMIZER REDUCING GRADIENT FROM 1247.58 TO 1.24758 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1441.2753 1419.8915 2789.4083 165.9832 -37.5907 -1038.9377 0.0000 6258.2720 0.0000 10998.3019 0.0000 10998.3019 10998.3019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602156 DU 0 56.7637 DUDX -1247.58 -1247.58 20042.6 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1422.0455 1412.8403 2757.5572 162.8367 -37.6479 -1033.1669 0.0000 6256.9673 0.0000 10941.4322 0.0000 10941.4322 10941.4322 0.0000 LINE MINIMIZER BRACKET: DX 0.000602156 0.00541941 DU -0.105969 56.8697 DUDX -1247.58 895.261 20042.6 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1421.7047 1412.8627 2757.4770 162.8237 -37.6505 -1032.8064 0.0000 6256.9082 0.0000 10941.3196 0.0000 10941.3196 10941.3196 0.0000 LINE MINIMIZER BRACKET: DX 0.000350539 0.000251617 DU -0.218636 0.112667 DUDX -1247.58 0.0998283 895.261 LINE MINIMIZER REDUCING GRADIENT FROM 1037.78 TO 1.03778 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1448.5130 1420.2031 2774.7940 165.7994 -37.5950 -1050.9975 0.0000 6258.1839 0.0000 10978.9008 0.0000 10978.9008 10978.9008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00666979 DU 0 37.5813 DUDX -1037.78 -1037.78 12289.9 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1423.3062 1412.8743 2757.4817 162.8961 -37.6451 -1034.8724 0.0000 6257.0325 0.0000 10941.0734 0.0000 10941.0734 10941.0734 0.0000 LINE MINIMIZER BRACKET: DX 0.000666979 0.00600281 DU -0.246183 37.8275 DUDX -1037.78 299.403 12289.9 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1422.9267 1412.8577 2757.4473 162.8756 -37.6463 -1034.4146 0.0000 6257.0046 0.0000 10941.0510 0.0000 10941.0510 10941.0510 0.0000 LINE MINIMIZER BRACKET: DX 0.000517619 0.00014936 DU -0.268535 0.0223517 DUDX -1037.78 0.0387472 299.403 LINE MINIMIZER REDUCING GRADIENT FROM 1160.03 TO 1.16003 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 1409.5059 1417.5781 2770.3023 165.2048 -37.6116 -1007.5840 0.0000 6258.3466 0.0000 10975.7422 0.0000 10975.7422 10975.7422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566357 DU 0 34.6912 DUDX -1160.03 -1160.03 13425.8 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1420.6111 1412.6697 2757.1687 162.9099 -37.6429 -1032.0463 0.0000 6257.1355 0.0000 10940.8058 0.0000 10940.8058 10940.8058 0.0000 LINE MINIMIZER BRACKET: DX 0.000566357 0.00509721 DU -0.245213 34.9364 DUDX -1160.03 294.347 13425.8 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1421.0623 1412.6960 2757.1969 162.8994 -37.6436 -1032.5310 0.0000 6257.1090 0.0000 10940.7890 0.0000 10940.7890 10940.7890 0.0000 LINE MINIMIZER BRACKET: DX 0.000451753 0.000114603 DU -0.262043 0.0168299 DUDX -1160.03 -0.0343137 294.347 LINE MINIMIZER REDUCING GRADIENT FROM 1106.06 TO 1.10606 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1448.4479 1420.6125 2777.4297 164.8777 -37.6020 -1053.0985 0.0000 6258.5763 0.0000 10979.2435 0.0000 10979.2435 10979.2435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00573777 DU 0 38.4546 DUDX -1106.06 -1106.06 14502.3 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1422.8213 1412.8299 2757.2518 162.8812 -37.6396 -1034.7941 0.0000 6257.2522 0.0000 10940.6027 0.0000 10940.6027 10940.6027 0.0000 LINE MINIMIZER BRACKET: DX 0.000573777 0.00516399 DU -0.186229 38.6408 DUDX -1106.06 456.985 14502.3 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1422.2847 1412.7756 2757.1903 162.8815 -37.6407 -1034.1372 0.0000 6257.2102 0.0000 10940.5644 0.0000 10940.5644 10940.5644 0.0000 LINE MINIMIZER BRACKET: DX 0.000406029 0.000167748 DU -0.224559 0.0383299 DUDX -1106.06 0.0745716 456.985 LINE MINIMIZER REDUCING GRADIENT FROM 1002.78 TO 1.00278 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1439.5203 1421.5141 2770.5712 165.0503 -37.6041 -1046.9218 0.0000 6258.7111 0.0000 10970.8411 0.0000 10970.8411 10970.8411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00615376 DU 0 30.2767 DUDX -1002.78 -1002.78 10841.7 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1423.1308 1413.0412 2757.1248 162.9157 -37.6372 -1035.6201 0.0000 6257.3568 0.0000 10940.3120 0.0000 10940.3120 10940.3120 0.0000 LINE MINIMIZER BRACKET: DX 0.000615376 0.00553839 DU -0.252385 30.5291 DUDX -1002.78 182.408 10841.7 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1422.9879 1412.9915 2757.1145 162.9078 -37.6377 -1035.3948 0.0000 6257.3342 0.0000 10940.3034 0.0000 10940.3034 10940.3034 0.0000 LINE MINIMIZER BRACKET: DX 0.000520657 9.4719e-05 DU -0.261028 0.0086436 DUDX -1002.78 0.00944522 182.408 LINE MINIMIZER REDUCING GRADIENT FROM 1146.36 TO 1.14636 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1405.9787 1418.9233 2771.0373 163.3486 -37.6058 -1007.8733 0.0000 6259.0419 0.0000 10972.8506 0.0000 10972.8506 10972.8506 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00536435 DU 0 32.5472 DUDX -1146.36 -1146.36 13314.4 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 1420.4153 1412.9669 2757.0068 162.7728 -37.6347 -1032.9544 0.0000 6257.5012 0.0000 10940.0739 0.0000 10940.0739 10940.0739 0.0000 LINE MINIMIZER BRACKET: DX 0.000536435 0.00482791 DU -0.229465 32.7767 DUDX -1146.36 291.167 13314.4 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1420.9206 1412.9608 2757.0018 162.7969 -37.6353 -1033.4540 0.0000 6257.4673 0.0000 10940.0581 0.0000 10940.0581 10940.0581 0.0000 LINE MINIMIZER BRACKET: DX 0.000427806 0.000108629 DU -0.245275 0.0158099 DUDX -1146.36 -0.0749959 291.167 LINE MINIMIZER REDUCING GRADIENT FROM 952.618 TO 0.952618 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1461.4271 1422.3699 2770.2928 165.4847 -37.5970 -1068.3322 0.0000 6259.2476 0.0000 10972.8930 0.0000 10972.8930 10972.8930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00644223 DU 0 32.8348 DUDX -952.618 -952.618 11114.1 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1424.0750 1413.3004 2756.8371 162.8692 -37.6316 -1037.2554 0.0000 6257.6413 0.0000 10939.8361 0.0000 10939.8361 10939.8361 0.0000 LINE MINIMIZER BRACKET: DX 0.000644223 0.00579801 DU -0.22205 33.0569 DUDX -952.618 262.914 11114.1 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1423.3756 1413.2156 2756.8446 162.8498 -37.6324 -1036.4390 0.0000 6257.6036 0.0000 10939.8177 0.0000 10939.8177 10939.8177 0.0000 LINE MINIMIZER BRACKET: DX 0.000504841 0.000139382 DU -0.240387 0.018337 DUDX -952.618 0.101499 262.914 LINE MINIMIZER REDUCING GRADIENT FROM 1067.81 TO 1.06781 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1416.2460 1423.4435 2771.4750 163.1468 -37.5704 -1022.3400 0.0000 6259.4265 0.0000 10973.8274 0.0000 10973.8274 10973.8274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00579226 DU 0 34.0097 DUDX -1067.81 -1067.81 12810.9 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1421.7217 1413.6074 2756.6731 162.6889 -37.6263 -1035.2447 0.0000 6257.7813 0.0000 10939.6013 0.0000 10939.6013 10939.6013 0.0000 LINE MINIMIZER BRACKET: DX 0.000579226 0.00521304 DU -0.216457 34.2262 DUDX -1067.81 320.334 12810.9 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1422.0848 1413.5046 2756.6804 162.7222 -37.6277 -1035.5245 0.0000 6257.7402 0.0000 10939.5798 0.0000 10939.5798 10939.5798 0.0000 LINE MINIMIZER BRACKET: DX 0.000445555 0.000133672 DU -0.237876 0.0214186 DUDX -1067.81 -0.011288 320.334 LINE MINIMIZER REDUCING GRADIENT FROM 1084.01 TO 1.08401 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1422.1734 1415.0828 2782.3108 165.8946 -37.5176 -1025.9715 0.0000 6259.8554 0.0000 10981.8279 0.0000 10981.8279 10981.8279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00582778 DU 0 42.2481 DUDX -1084.01 -1084.01 15551.1 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1421.2057 1413.0206 2756.9193 162.7720 -37.6169 -1034.8131 0.0000 6257.9469 0.0000 10939.4344 0.0000 10939.4344 10939.4344 0.0000 LINE MINIMIZER BRACKET: DX 0.000582778 0.005245 DU -0.145412 42.3935 DUDX -1084.01 585.049 15551.1 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 1421.4914 1413.1740 2756.7764 162.7478 -37.6207 -1035.0686 0.0000 6257.8743 0.0000 10939.3747 0.0000 10939.3747 10939.3747 0.0000 LINE MINIMIZER BRACKET: DX 0.000378508 0.000204271 DU -0.205169 0.0597565 DUDX -1084.01 -0.0402426 585.049 LINE MINIMIZER REDUCING GRADIENT FROM 1010.56 TO 1.01056 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1462.0198 1422.8670 2771.7036 162.4051 -37.5322 -1066.1784 0.0000 6260.3386 0.0000 10975.6236 0.0000 10975.6236 10975.6236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00650828 DU 0 36.2489 DUDX -1010.56 -1010.56 12155.4 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1424.3594 1413.4258 2756.7551 162.5237 -37.6121 -1038.4219 0.0000 6258.1149 0.0000 10939.1450 0.0000 10939.1450 10939.1450 0.0000 LINE MINIMIZER BRACKET: DX 0.000650828 0.00585745 DU -0.229705 36.4787 DUDX -1010.56 304.798 12155.4 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1423.6716 1413.3533 2756.7302 162.5718 -37.6141 -1037.6498 0.0000 6258.0591 0.0000 10939.1220 0.0000 10939.1220 10939.1220 0.0000 LINE MINIMIZER BRACKET: DX 0.000500031 0.000150797 DU -0.252673 0.0229673 DUDX -1010.56 0.0169953 304.798 LINE MINIMIZER REDUCING GRADIENT FROM 1003.3 TO 1.0033 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1401.6999 1423.8796 2778.3064 166.6739 -37.5602 -1007.5120 0.0000 6260.8481 0.0000 10986.3357 0.0000 10986.3357 10986.3357 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00689679 DU 0 47.2137 DUDX -1003.3 -1003.3 14709.3 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1420.4109 1413.7069 2756.4137 162.6690 -37.6089 -1034.9527 0.0000 6258.3314 0.0000 10938.9703 0.0000 10938.9703 10938.9703 0.0000 LINE MINIMIZER BRACKET: DX 0.000689679 0.00620711 DU -0.151744 47.3654 DUDX -1003.3 563.46 14709.3 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1421.5562 1413.5618 2756.4641 162.6261 -37.6108 -1035.9304 0.0000 6258.2333 0.0000 10938.9004 0.0000 10938.9004 10938.9004 0.0000 LINE MINIMIZER BRACKET: DX 0.000441679 0.000248 DU -0.221592 0.0698484 DUDX -1003.3 -0.0784691 563.46 LINE MINIMIZER REDUCING GRADIENT FROM 1167.69 TO 1.16769 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1436.1238 1421.9043 2778.5177 164.0336 -37.5539 -1041.5992 0.0000 6261.3078 0.0000 10982.7341 0.0000 10982.7341 10982.7341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00631188 DU 0 43.8337 DUDX -1167.69 -1167.69 15068.2 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1421.9455 1413.6822 2756.3000 162.5374 -37.6054 -1036.7175 0.0000 6258.5327 0.0000 10938.6749 0.0000 10938.6749 10938.6749 0.0000 LINE MINIMIZER BRACKET: DX 0.000631188 0.00568069 DU -0.225552 44.0592 DUDX -1167.69 453.127 15068.2 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1421.8128 1413.6326 2756.2930 162.5570 -37.6069 -1036.5024 0.0000 6258.4488 0.0000 10938.6349 0.0000 10938.6349 10938.6349 0.0000 LINE MINIMIZER BRACKET: DX 0.000454742 0.000176445 DU -0.265536 0.0399836 DUDX -1167.69 -0.050271 453.127 LINE MINIMIZER REDUCING GRADIENT FROM 1584.61 TO 1.58461 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 1454.9710 1421.6083 2777.6962 162.2559 -37.5245 -1064.1774 0.0000 6261.7790 0.0000 10976.6084 0.0000 10976.6084 10976.6084 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00485345 DU 0 37.9735 DUDX -1584.61 -1584.61 17206.8 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1424.2175 1413.6920 2756.4727 162.2621 -37.5990 -1039.4946 0.0000 6258.7729 0.0000 10938.3236 0.0000 10938.3236 10938.3236 0.0000 LINE MINIMIZER BRACKET: DX 0.000485345 0.00436811 DU -0.311297 38.2848 DUDX -1584.61 301.543 17206.8 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1423.8195 1413.6715 2756.4145 162.3053 -37.6003 -1039.0196 0.0000 6258.7209 0.0000 10938.3119 0.0000 10938.3119 10938.3119 0.0000 LINE MINIMIZER BRACKET: DX 0.00040774 7.76046e-05 DU -0.322995 0.0116972 DUDX -1584.61 0.0572868 301.543 LINE MINIMIZER REDUCING GRADIENT FROM 1467 TO 1.467 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1404.5756 1425.5107 2774.4473 163.5305 -37.5401 -1011.5327 0.0000 6262.3143 0.0000 10981.3055 0.0000 10981.3055 10981.3055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00547683 DU 0 42.9936 DUDX -1467 -1467 17202 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1420.7403 1414.0790 2756.2391 162.2054 -37.5947 -1036.7218 0.0000 6259.0699 0.0000 10938.0173 0.0000 10938.0173 10938.0173 0.0000 LINE MINIMIZER BRACKET: DX 0.000547683 0.00492915 DU -0.29457 43.2882 DUDX -1467 391.472 17202 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1421.3676 1413.9788 2756.2394 162.2223 -37.5959 -1037.2138 0.0000 6258.9962 0.0000 10937.9947 0.0000 10937.9947 10937.9947 0.0000 LINE MINIMIZER BRACKET: DX 0.000432329 0.000115355 DU -0.317161 0.0225907 DUDX -1467 -0.082626 391.472 LINE MINIMIZER REDUCING GRADIENT FROM 1338.11 TO 1.33811 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1444.8442 1425.9623 2776.7913 164.7991 -37.5700 -1051.9188 0.0000 6262.6102 0.0000 10985.5183 0.0000 10985.5183 10985.5183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00583619 DU 0 47.5236 DUDX -1338.11 -1338.11 17637.7 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1422.3494 1414.3395 2756.0173 162.2131 -37.5937 -1038.9072 0.0000 6259.3479 0.0000 10937.7663 0.0000 10937.7663 10937.7663 0.0000 LINE MINIMIZER BRACKET: DX 0.000583619 0.00525257 DU -0.228377 47.752 DUDX -1338.11 555.594 17637.7 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1422.0299 1414.2144 2756.0302 162.2097 -37.5943 -1038.4156 0.0000 6259.2445 0.0000 10937.7188 0.0000 10937.7188 10937.7188 0.0000 LINE MINIMIZER BRACKET: DX 0.0004124 0.000171218 DU -0.275939 0.0475627 DUDX -1338.11 -0.0636044 555.594 LINE MINIMIZER REDUCING GRADIENT FROM 1130.77 TO 1.13077 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1448.4837 1422.0671 2776.7605 166.2788 -37.5881 -1056.1101 0.0000 6263.0303 0.0000 10982.9224 0.0000 10982.9224 10982.9224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0066932 DU 0 45.2036 DUDX -1130.77 -1130.77 14624.2 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 1423.5525 1414.2364 2755.7938 162.3628 -37.5941 -1040.4746 0.0000 6259.6135 0.0000 10937.4902 0.0000 10937.4902 10937.4902 0.0000 LINE MINIMIZER BRACKET: DX 0.00066932 0.00602388 DU -0.228542 45.4322 DUDX -1130.77 447.813 14624.2 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1423.0952 1414.2129 2755.8086 162.3136 -37.5942 -1039.8970 0.0000 6259.5086 0.0000 10937.4477 0.0000 10937.4477 10937.4477 0.0000 LINE MINIMIZER BRACKET: DX 0.000479441 0.000189879 DU -0.271066 0.0425244 DUDX -1130.77 0.0395708 447.813 LINE MINIMIZER REDUCING GRADIENT FROM 1266.51 TO 1.26651 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1406.3590 1420.1661 2768.2804 163.8520 -37.6100 -1013.5827 0.0000 6263.3815 0.0000 10970.8464 0.0000 10970.8464 10970.8464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00574296 DU 0 33.3987 DUDX -1266.51 -1266.51 12911.2 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1420.2405 1414.0912 2755.8245 162.2990 -37.5961 -1037.6191 0.0000 6259.8864 0.0000 10937.1264 0.0000 10937.1264 10937.1264 0.0000 LINE MINIMIZER BRACKET: DX 0.000574296 0.00516866 DU -0.321311 33.72 DUDX -1266.51 147.617 12911.2 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1420.5262 1414.0965 2755.8100 162.2988 -37.5959 -1037.8604 0.0000 6259.8468 0.0000 10937.1220 0.0000 10937.1220 10937.1220 0.0000 LINE MINIMIZER BRACKET: DX 0.00051435 5.99459e-05 DU -0.325732 0.0044215 DUDX -1266.51 -0.0288428 147.617 LINE MINIMIZER REDUCING GRADIENT FROM 1309.5 TO 1.3095 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1456.9623 1420.5247 2776.1518 165.7647 -37.6036 -1072.2772 0.0000 6263.7192 0.0000 10973.2419 0.0000 10973.2419 10973.2419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00531197 DU 0 36.1199 DUDX -1309.5 -1309.5 14878.5 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1423.4504 1414.1006 2755.7772 162.3990 -37.5970 -1041.4970 0.0000 6260.2251 0.0000 10936.8583 0.0000 10936.8583 10936.8583 0.0000 LINE MINIMIZER BRACKET: DX 0.000531197 0.00478077 DU -0.263655 36.3836 DUDX -1309.5 316.713 14878.5 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1422.8683 1414.0887 2755.7475 162.3752 -37.5968 -1040.7922 0.0000 6260.1512 0.0000 10936.8420 0.0000 10936.8420 10936.8420 0.0000 LINE MINIMIZER BRACKET: DX 0.000427737 0.00010346 DU -0.280028 0.0163731 DUDX -1309.5 0.0843944 316.713 LINE MINIMIZER REDUCING GRADIENT FROM 1444.45 TO 1.44445 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1426.6250 1418.0175 2766.8781 163.3523 -37.5681 -1037.8661 0.0000 6264.1455 0.0000 10963.5841 0.0000 10963.5841 10963.5841 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00463484 DU 0 26.7421 DUDX -1444.45 -1444.45 12982.3 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1422.3917 1413.8700 2755.6608 162.3101 -37.5942 -1040.6742 0.0000 6260.5429 0.0000 10936.5070 0.0000 10936.5070 10936.5070 0.0000 LINE MINIMIZER BRACKET: DX 0.000463997 0.00417084 DU -0.334949 27.0771 DUDX -1444.45 0.584746 12982.3 LINE MINIMIZER REDUCING GRADIENT FROM 1393.38 TO 1.39338 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 1403.6941 1418.8930 2769.3655 165.7606 -37.5584 -1015.0719 0.0000 6264.7610 0.0000 10969.8439 0.0000 10969.8439 10969.8439 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00463334 DU 0 33.3368 DUDX -1393.38 -1393.38 15807.5 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1419.6395 1413.8496 2755.3267 162.4601 -37.5910 -1038.3834 0.0000 6260.9567 0.0000 10936.2582 0.0000 10936.2582 10936.2582 0.0000 LINE MINIMIZER BRACKET: DX 0.000463334 0.00417 DU -0.248829 33.5857 DUDX -1393.38 319.848 15807.5 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1420.1384 1413.8446 2755.3602 162.4288 -37.5916 -1038.8154 0.0000 6260.8794 0.0000 10936.2444 0.0000 10936.2444 10936.2444 0.0000 LINE MINIMIZER BRACKET: DX 0.00037686 8.64735e-05 DU -0.262642 0.0138129 DUDX -1393.38 -0.0297725 319.848 LINE MINIMIZER REDUCING GRADIENT FROM 1188.12 TO 1.18812 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1458.1523 1416.3757 2773.5417 165.2102 -37.5754 -1071.6244 0.0000 6265.2008 0.0000 10969.2809 0.0000 10969.2809 10969.2809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0052388 DU 0 33.0365 DUDX -1188.12 -1188.12 13823.1 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1423.1383 1413.6983 2755.2154 162.5312 -37.5904 -1042.2840 0.0000 6261.3042 0.0000 10936.0131 0.0000 10936.0131 10936.0131 0.0000 LINE MINIMIZER BRACKET: DX 0.00052388 0.00471492 DU -0.231314 33.2678 DUDX -1188.12 305.532 13823.1 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1422.5104 1413.7210 2755.2098 162.5071 -37.5906 -1041.5782 0.0000 6261.2172 0.0000 10935.9967 0.0000 10935.9967 10935.9967 0.0000 LINE MINIMIZER BRACKET: DX 0.000416754 0.000107126 DU -0.247661 0.0163468 DUDX -1188.12 -0.0920613 305.532 LINE MINIMIZER REDUCING GRADIENT FROM 1782.93 TO 1.78293 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1435.6665 1411.7774 2759.7730 162.1227 -37.5810 -1050.2593 0.0000 6265.6425 0.0000 10947.1417 0.0000 10947.1417 10947.1417 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00342194 DU 0 11.145 DUDX -1782.93 -1782.93 8308 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1423.9718 1412.9298 2755.0824 162.3232 -37.5895 -1043.2498 0.0000 6261.9883 0.0000 10935.4562 0.0000 10935.4562 10935.4562 0.0000 LINE MINIMIZER BRACKET: DX 0.000605281 0.00281666 DU -0.540475 11.6855 DUDX -1782.93 -2.5978 8308 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1424.7784 1412.6270 2755.1599 162.2546 -37.5889 -1044.0077 0.0000 6262.3489 0.0000 10935.5723 0.0000 10935.5723 10935.5723 0.0000 LINE MINIMIZER BRACKET: DX 0.000605281 0.000281666 DU -0.540475 0.116026 DUDX -1782.93 -2.5978 826.446 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1424.0489 1412.8976 2755.0863 162.3159 -37.5894 -1043.3262 0.0000 6262.0243 0.0000 10935.4573 0.0000 10935.4573 10935.4573 0.0000 LINE MINIMIZER BRACKET: DX 0.000605281 2.81666e-05 DU -0.540475 0.00109965 DUDX -1782.93 -2.5978 80.2892 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 0.0232443 s/step 0.269031 days/ns 81.0742 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1423.9795 1412.9265 2755.0828 162.3225 -37.5895 -1043.2575 0.0000 6261.9919 0.0000 10935.4562 0.0000 10935.4562 10935.4562 0.0000 LINE MINIMIZER BRACKET: DX 0.000605281 2.81666e-06 DU -0.540475 1.43348e-05 DUDX -1782.93 -2.5978 5.69074 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1423.9731 1412.9292 2755.0825 162.3231 -37.5895 -1043.2511 0.0000 6261.9889 0.0000 10935.4562 0.0000 10935.4562 10935.4562 0.0000 LINE MINIMIZER BRACKET: DX 4.75934e-07 2.34072e-06 DU -6.34699e-06 2.06818e-05 DUDX -2.5978 -1.19727 5.69074 LINE MINIMIZER REDUCING GRADIENT FROM 2706.43 TO 2.70643 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1396.2217 1409.9165 2754.6111 162.7011 -37.5826 -1014.2978 0.0000 6266.4572 0.0000 10938.0273 0.0000 10938.0273 10938.0273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226417 DU 0 2.57109 DUDX -2706.43 -2706.43 5001.45 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1413.6853 1411.4938 2754.1897 162.3578 -37.5879 -1033.3102 0.0000 6263.5447 0.0000 10934.3732 0.0000 10934.3732 10934.3732 0.0000 LINE MINIMIZER BRACKET: DX 0.000797479 0.00146669 DU -1.08306 3.65416 DUDX -2706.43 -7.40917 5001.45 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1411.8537 1411.2740 2754.1116 162.3758 -37.5875 -1031.4520 0.0000 6263.8330 0.0000 10934.4086 0.0000 10934.4086 10934.4086 0.0000 LINE MINIMIZER BRACKET: DX 0.000797479 0.000146669 DU -1.08306 0.0354396 DUDX -2706.43 -7.40917 490.6 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1413.5013 1411.4712 2754.1807 162.3594 -37.5879 -1033.1248 0.0000 6263.5736 0.0000 10934.3734 0.0000 10934.3734 10934.3734 0.0000 LINE MINIMIZER BRACKET: DX 0.000797479 1.46669e-05 DU -1.08306 0.00028141 DUDX -2706.43 -7.40917 42.3686 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1413.6596 1411.4906 2754.1885 162.3580 -37.5879 -1033.2844 0.0000 6263.5488 0.0000 10934.3732 0.0000 10934.3732 10934.3732 0.0000 LINE MINIMIZER BRACKET: DX 2.04297e-06 1.26239e-05 DU -2.39673e-06 0.000283807 DUDX -7.40917 -0.475879 42.3686 LINE MINIMIZER REDUCING GRADIENT FROM 6220.56 TO 6.22056 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1473.7192 1413.9026 2755.7618 162.5750 -37.5565 -1094.9351 0.0000 6268.0021 0.0000 10941.4690 0.0000 10941.4690 10941.4690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151289 DU 0 7.09587 DUDX -6220.56 -6220.56 15533.3 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1429.9766 1411.8537 2753.3107 162.2719 -37.5798 -1051.5972 0.0000 6264.8023 0.0000 10933.0384 0.0000 10933.0384 10933.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000431269 0.00108162 DU -1.3348 8.43067 DUDX -6220.56 23.6909 15533.3 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1428.3161 1411.8058 2753.3509 162.2752 -37.5806 -1049.7932 0.0000 6264.6764 0.0000 10933.0508 0.0000 10933.0508 10933.0508 0.0000 LINE MINIMIZER BRACKET: DX 4.31269e-05 0.00108162 DU -0.0124191 8.43067 DUDX -598.95 23.6909 15533.3 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 1429.8102 1411.8488 2753.3142 162.2722 -37.5798 -1051.4170 0.0000 6264.7898 0.0000 10933.0384 0.0000 10933.0384 10933.0384 0.0000 LINE MINIMIZER BRACKET: DX 4.31269e-06 0.00108162 DU -3.81096e-05 8.43067 DUDX -38.5583 23.6909 15533.3 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1429.9160 1411.8520 2753.3119 162.2720 -37.5798 -1051.5316 0.0000 6264.7978 0.0000 10933.0383 0.0000 10933.0383 10933.0383 0.0000 LINE MINIMIZER BRACKET: DX 2.74215e-06 1.57054e-06 DU -5.06701e-05 1.25604e-05 DUDX -38.5583 1.02221 23.6909 LINE MINIMIZER REDUCING GRADIENT FROM 5716.06 TO 5.71606 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1389.3736 1408.2203 2755.0017 163.5465 -37.5496 -1008.0389 0.0000 6269.2085 0.0000 10939.7621 0.0000 10939.7621 10939.7621 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165371 DU 0 6.72373 DUDX -5716.06 -5716.06 13909 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1417.1877 1410.4377 2752.3473 162.5071 -37.5718 -1039.3262 0.0000 6266.0700 0.0000 10931.6517 0.0000 10931.6517 10931.6517 0.0000 LINE MINIMIZER BRACKET: DX 0.000483172 0.00117054 DU -1.3866 8.11034 DUDX -5716.06 -19.0152 13909 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1414.2135 1410.1389 2752.2951 162.5811 -37.5698 -1036.3086 0.0000 6266.3803 0.0000 10931.7305 0.0000 10931.7305 10931.7305 0.0000 LINE MINIMIZER BRACKET: DX 0.000483172 0.000117054 DU -1.3866 0.0787752 DUDX -5716.06 -19.0152 1365.4 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1416.8884 1410.4070 2752.3389 162.5142 -37.5716 -1039.0255 0.0000 6266.1010 0.0000 10931.6523 0.0000 10931.6523 10931.6523 0.0000 LINE MINIMIZER BRACKET: DX 0.000483172 1.17054e-05 DU -1.3866 0.000577695 DUDX -5716.06 -19.0152 119.348 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1417.1460 1410.4334 2752.3461 162.5081 -37.5718 -1039.2844 0.0000 6266.0743 0.0000 10931.6517 0.0000 10931.6517 10931.6517 0.0000 LINE MINIMIZER BRACKET: DX 1.6278e-06 1.00776e-05 DU -4.02249e-05 0.000617919 DUDX -19.0152 0.225328 119.348 LINE MINIMIZER REDUCING GRADIENT FROM 5950.41 TO 5.95041 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1418.3395 1409.2080 2757.7435 161.0838 -37.5703 -1042.2602 0.0000 6270.3960 0.0000 10936.9405 0.0000 10936.9405 10936.9405 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155575 DU 0 5.28875 DUDX -5950.41 -5950.41 12765.1 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1416.9770 1409.6999 2752.1305 161.8572 -37.5722 -1040.3480 0.0000 6267.4327 0.0000 10930.1771 0.0000 10930.1771 10930.1771 0.0000 LINE MINIMIZER BRACKET: DX 0.00049505 0.0010607 DU -1.47456 6.76331 DUDX -5950.41 -5.15975 12765.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7827.31 TO 7.82731 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1564.5632 1429.8086 3134.8766 200.7341 -37.6510 -1120.7034 0.0000 6267.4732 0.0000 11439.1014 0.0000 11439.1014 11439.1014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00466372 DU 0 508.924 DUDX -7827.31 -7827.31 220737 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 1427.7336 1409.9126 2753.3879 162.8748 -37.5800 -1051.5789 0.0000 6267.4332 0.0000 10932.1831 0.0000 10932.1831 10932.1831 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000466372 DU 0 2.006 DUDX -7827.31 -7827.31 16409.4 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1420.3510 1409.7259 2751.6000 162.1144 -37.5747 -1044.0606 0.0000 6267.4328 0.0000 10929.5887 0.0000 10929.5887 10929.5887 0.0000 LINE MINIMIZER BRACKET: DX 0.000150489 0.000315883 DU -0.588419 2.59442 DUDX -7827.31 5.84993 16409.4 LINE MINIMIZER REDUCING GRADIENT FROM 1752.28 TO 1.75228 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1913.7263 1541.6223 3023.0221 205.4851 -37.7243 -1109.9173 0.0000 6267.9841 0.0000 11804.1982 0.0000 11804.1982 11804.1982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0228256 DU 0 874.61 DUDX -1752.28 -1752.28 77934 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1433.1069 1410.1590 2752.9001 162.9989 -37.5895 -1054.2367 0.0000 6267.4736 0.0000 10934.8122 0.0000 10934.8122 10934.8122 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228256 DU 0 5.2235 DUDX -1752.28 -1752.28 6328.28 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1422.4255 1409.5804 2751.3817 162.2412 -37.5779 -1046.3370 0.0000 6267.4413 0.0000 10929.1552 0.0000 10929.1552 10929.1552 0.0000 LINE MINIMIZER BRACKET: DX 0.000494923 0.00178764 DU -0.433565 5.65707 DUDX -1752.28 0.196172 6328.28 LINE MINIMIZER REDUCING GRADIENT FROM 1767.33 TO 1.76733 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1390.7394 1489.0445 3102.2969 187.8946 -37.5438 -774.1122 0.0000 6267.5680 0.0000 11625.8875 0.0000 11625.8875 11625.8875 0.0000 LINE MINIMIZER BRACKET: DX 0 0.017668 DU 0 696.732 DUDX -1767.33 -1767.33 80647.1 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1403.9743 1408.0776 2754.6534 161.4924 -37.5743 -1024.7726 0.0000 6267.4379 0.0000 10933.2887 0.0000 10933.2887 10933.2887 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017668 DU 0 4.13358 DUDX -1767.33 -1767.33 6451.89 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1418.1696 1409.0800 2751.4774 162.0171 -37.5771 -1041.7884 0.0000 6267.4403 0.0000 10928.8188 0.0000 10928.8188 10928.8188 0.0000 LINE MINIMIZER BRACKET: DX 0.000380154 0.00138665 DU -0.336322 4.4699 DUDX -1767.33 -1.68441 6451.89 LINE MINIMIZER REDUCING GRADIENT FROM 1858.7 TO 1.8587 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1609.0316 1555.1985 3100.0323 206.9882 -37.3877 -1057.3244 0.0000 6267.9116 0.0000 11644.4501 0.0000 11644.4501 11644.4501 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0192381 DU 0 715.631 DUDX -1858.7 -1858.7 75509.4 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1423.3495 1409.4209 2754.2237 162.4514 -37.5581 -1046.4906 0.0000 6267.4594 0.0000 10932.8562 0.0000 10932.8562 10932.8562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192381 DU 0 4.03737 DUDX -1858.7 -1858.7 6051.73 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 1419.1087 1408.8760 2751.4681 162.0382 -37.5727 -1042.9632 0.0000 6267.4442 0.0000 10928.3993 0.0000 10928.3993 10928.3993 0.0000 LINE MINIMIZER BRACKET: DX 0.000451793 0.00147202 DU -0.419524 4.4569 DUDX -1858.7 1.2358 6051.73 LINE MINIMIZER REDUCING GRADIENT FROM 2081.41 TO 2.08141 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1663.1754 1530.6016 2941.4731 189.8312 -37.4236 -1138.3159 0.0000 6268.3001 0.0000 11417.6420 0.0000 11417.6420 11417.6420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0142183 DU 0 489.243 DUDX -2081.41 -2081.41 70139.4 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1432.0245 1410.3067 2752.2314 162.2625 -37.5577 -1056.0536 0.0000 6267.5068 0.0000 10930.7206 0.0000 10930.7206 10930.7206 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142183 DU 0 2.32128 DUDX -2081.41 -2081.41 5339.85 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1422.4689 1409.0370 2751.2657 162.0438 -37.5685 -1046.7229 0.0000 6267.4612 0.0000 10927.9852 0.0000 10927.9852 10927.9852 0.0000 LINE MINIMIZER BRACKET: DX 0.000398413 0.00102342 DU -0.414094 2.73538 DUDX -2081.41 2.19077 5339.85 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1422.1238 1409.0125 2751.2713 162.0412 -37.5689 -1046.3501 0.0000 6267.4595 0.0000 10927.9893 0.0000 10927.9893 10927.9893 0.0000 LINE MINIMIZER BRACKET: DX 3.98413e-05 0.00102342 DU -0.00406678 2.73538 DUDX -206.026 2.19077 5339.85 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1422.4343 1409.0344 2751.2661 162.0435 -37.5685 -1046.6856 0.0000 6267.4611 0.0000 10927.9853 0.0000 10927.9853 10927.9853 0.0000 LINE MINIMIZER BRACKET: DX 3.98413e-06 0.00102342 DU -4.47093e-05 2.73538 DUDX -18.6295 2.19077 5339.85 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1422.4654 1409.0367 2751.2657 162.0438 -37.5685 -1046.7191 0.0000 6267.4612 0.0000 10927.9852 0.0000 10927.9852 10927.9852 0.0000 LINE MINIMIZER BRACKET: DX 3.98413e-07 0.00102342 DU -6.94126e-06 2.73538 DUDX 0.10877 2.19077 5339.85 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1422.4689 1409.0370 2751.2657 162.0438 -37.5685 -1046.7229 0.0000 6267.4612 0.0000 10927.9852 0.0000 10927.9852 10927.9852 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1375 TO 1.375 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1336.9626 1482.5478 2896.9274 184.0185 -37.5460 -728.7958 0.0000 6268.6616 0.0000 11402.7762 0.0000 11402.7762 11402.7762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0167442 DU 0 474.791 DUDX -1375 -1375 59870 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1401.7772 1408.6189 2751.6717 162.2500 -37.5663 -1023.8760 0.0000 6267.5646 0.0000 10930.4403 0.0000 10930.4403 10930.4403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167442 DU 0 2.45504 DUDX -1375 -1375 4319.49 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 1417.2149 1408.7772 2751.0777 162.0535 -37.5679 -1041.3356 0.0000 6267.4859 0.0000 10927.7058 0.0000 10927.7058 10927.7058 0.0000 LINE MINIMIZER BRACKET: DX 0.000405167 0.00126925 DU -0.279442 2.73448 DUDX -1375 -3.73979 4319.49 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1415.6015 1408.7167 2751.0564 162.0618 -37.5678 -1039.6297 0.0000 6267.4937 0.0000 10927.7326 0.0000 10927.7326 10927.7326 0.0000 LINE MINIMIZER BRACKET: DX 0.000405167 0.000126925 DU -0.279442 0.0268342 DUDX -1375 -3.73979 426.71 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1417.0529 1408.7707 2751.0748 162.0542 -37.5679 -1041.1654 0.0000 6267.4867 0.0000 10927.7060 0.0000 10927.7060 10927.7060 0.0000 LINE MINIMIZER BRACKET: DX 0.000405167 1.26925e-05 DU -0.279442 0.000227466 DUDX -1375 -3.73979 39.2863 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1417.1987 1408.7766 2751.0774 162.0535 -37.5679 -1041.3185 0.0000 6267.4860 0.0000 10927.7058 0.0000 10927.7058 10927.7058 0.0000 LINE MINIMIZER BRACKET: DX 0.000405167 1.26925e-06 DU -0.279442 4.72302e-07 DUDX -1375 -3.73979 0.562634 LINE MINIMIZER REDUCING GRADIENT FROM 1030.9 TO 1.0309 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1641.5856 1451.7640 2861.2533 174.7335 -37.5658 -1139.8265 0.0000 6269.1283 0.0000 11221.0723 0.0000 11221.0723 11221.0723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0156171 DU 0 293.367 DUDX -1030.9 -1030.9 38036.1 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1431.1544 1408.5458 2751.9175 162.1267 -37.5677 -1054.5430 0.0000 6267.6389 0.0000 10929.2727 0.0000 10929.2727 10929.2727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156171 DU 0 1.56693 DUDX -1030.9 -1030.9 3031.54 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1420.5561 1408.6234 2751.0719 162.0464 -37.5679 -1044.7521 0.0000 6267.5245 0.0000 10927.5022 0.0000 10927.5022 10927.5022 0.0000 LINE MINIMIZER BRACKET: DX 0.000395714 0.00116599 DU -0.203536 1.77047 DUDX -1030.9 1.91071 3031.54 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1420.2149 1408.6358 2751.0658 162.0463 -37.5679 -1044.4113 0.0000 6267.5206 0.0000 10927.5042 0.0000 10927.5042 10927.5042 0.0000 LINE MINIMIZER BRACKET: DX 3.95714e-05 0.00116599 DU -0.00197827 1.77047 DUDX -101.264 1.91071 3031.54 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1420.5219 1408.6246 2751.0712 162.0464 -37.5679 -1044.7180 0.0000 6267.5241 0.0000 10927.5023 0.0000 10927.5023 10927.5023 0.0000 LINE MINIMIZER BRACKET: DX 3.95714e-06 0.00116599 DU -1.35813e-05 1.77047 DUDX -8.4057 1.91071 3031.54 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1420.5499 1408.6236 2751.0718 162.0464 -37.5679 -1044.7460 0.0000 6267.5244 0.0000 10927.5022 0.0000 10927.5022 10927.5022 0.0000 LINE MINIMIZER BRACKET: DX 7.07585e-07 0.00116599 DU -3.99437e-07 1.77047 DUDX 0.066031 1.91071 3031.54 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 1420.5561 1408.6234 2751.0719 162.0464 -37.5679 -1044.7521 0.0000 6267.5245 0.0000 10927.5022 0.0000 10927.5022 10927.5022 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 912.849 TO 0.912849 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1503.7544 1452.5277 2869.7861 171.8402 -37.5258 -1027.0180 0.0000 6270.0306 0.0000 11203.3953 0.0000 11203.3953 11203.3953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162926 DU 0 275.893 DUDX -912.849 -912.849 34824.4 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1422.1278 1408.7101 2751.4854 161.6152 -37.5637 -1045.2226 0.0000 6267.7622 0.0000 10928.9143 0.0000 10928.9143 10928.9143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162926 DU 0 1.41202 DUDX -912.849 -912.849 2646.88 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1420.8170 1408.5544 2750.9376 161.9063 -37.5668 -1044.9222 0.0000 6267.5852 0.0000 10927.3114 0.0000 10927.3114 10927.3114 0.0000 LINE MINIMIZER BRACKET: DX 0.000417889 0.00121138 DU -0.1908 1.60282 DUDX -912.849 -0.236586 2646.88 LINE MINIMIZER REDUCING GRADIENT FROM 925.559 TO 0.925559 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1379.9854 1415.1358 2822.5654 174.5681 -37.4032 -909.2110 0.0000 6270.5861 0.0000 11116.2265 0.0000 11116.2265 11116.2265 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0139495 DU 0 188.915 DUDX -925.559 -925.559 28208.2 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1412.0431 1406.3031 2751.0093 162.2691 -37.5505 -1033.9326 0.0000 6267.8742 0.0000 10928.0158 0.0000 10928.0158 10928.0158 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139495 DU 0 0.704328 DUDX -925.559 -925.559 1937.04 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1417.8651 1407.7554 2750.7866 162.0017 -37.5615 -1041.4232 0.0000 6267.6784 0.0000 10927.1024 0.0000 10927.1024 10927.1024 0.0000 LINE MINIMIZER BRACKET: DX 0.000451286 0.00094366 DU -0.209002 0.91333 DUDX -925.559 -0.559575 1937.04 LINE MINIMIZER REDUCING GRADIENT FROM 1035.49 TO 1.03549 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1535.5511 1418.1256 2794.7210 166.5819 -37.4345 -1105.3632 0.0000 6270.5828 0.0000 11042.7647 0.0000 11042.7647 11042.7647 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110928 DU 0 115.662 DUDX -1035.49 -1035.49 21782.6 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1426.5060 1406.7098 2750.8600 161.8116 -37.5489 -1049.0611 0.0000 6267.9592 0.0000 10927.2365 0.0000 10927.2365 10927.2365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110928 DU 0 0.134103 DUDX -1035.49 -1035.49 1276.12 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1421.6484 1407.2301 2750.6998 161.8987 -37.5559 -1044.8795 0.0000 6267.8039 0.0000 10926.8455 0.0000 10926.8455 10926.8455 0.0000 LINE MINIMIZER BRACKET: DX 0.000496657 0.000612626 DU -0.256972 0.391075 DUDX -1035.49 0.360986 1276.12 LINE MINIMIZER REDUCING GRADIENT FROM 1156.08 TO 1.15608 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 1419.9036 1416.6372 2805.3561 167.5337 -37.5218 -1004.9630 0.0000 6270.9202 0.0000 11037.8660 0.0000 11037.8660 11037.8660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00929846 DU 0 111.021 DUDX -1156.08 -1156.08 24910.7 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1418.9636 1406.3605 2750.7605 161.9105 -37.5525 -1041.5538 0.0000 6268.1061 0.0000 10926.9948 0.0000 10926.9948 10926.9948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929846 DU 0 0.149348 DUDX -1156.08 -1156.08 1477.11 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1420.4013 1406.7989 2750.5758 161.8887 -37.5544 -1043.4371 0.0000 6267.9363 0.0000 10926.6095 0.0000 10926.6095 10926.6095 0.0000 LINE MINIMIZER BRACKET: DX 0.00040821 0.000521636 DU -0.235957 0.385305 DUDX -1156.08 0.0920649 1477.11 LINE MINIMIZER REDUCING GRADIENT FROM 1173.62 TO 1.17362 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1413.3624 1416.1423 2799.2083 168.5575 -37.6122 -996.4543 0.0000 6270.9822 0.0000 11034.1861 0.0000 11034.1861 11034.1861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00849689 DU 0 107.577 DUDX -1173.62 -1173.62 26464.2 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1417.2642 1406.0434 2750.3569 161.9811 -37.5603 -1039.5275 0.0000 6268.2322 0.0000 10926.7901 0.0000 10926.7901 10926.7901 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849689 DU 0 0.180568 DUDX -1173.62 -1173.62 1598.44 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1419.0074 1406.4333 2750.3438 161.9121 -37.5569 -1041.8025 0.0000 6268.0613 0.0000 10926.3984 0.0000 10926.3984 10926.3984 0.0000 LINE MINIMIZER BRACKET: DX 0.000359711 0.000489978 DU -0.211073 0.391641 DUDX -1173.62 0.0706209 1598.44 LINE MINIMIZER REDUCING GRADIENT FROM 1064.77 TO 1.06477 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1505.4882 1414.1717 2792.5903 165.8750 -37.6548 -1088.7576 0.0000 6270.9087 0.0000 11022.6214 0.0000 11022.6214 11022.6214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00894742 DU 0 96.223 DUDX -1064.77 -1064.77 22428.7 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1425.0244 1405.6394 2750.7144 161.8545 -37.5668 -1047.4884 0.0000 6268.3374 0.0000 10926.5149 0.0000 10926.5149 10926.5149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000894742 DU 0 0.116432 DUDX -1064.77 -1064.77 1323.6 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1421.6160 1406.0365 2750.4020 161.8739 -37.5613 -1044.3649 0.0000 6268.1841 0.0000 10926.1864 0.0000 10926.1864 10926.1864 0.0000 LINE MINIMIZER BRACKET: DX 0.000398651 0.000496091 DU -0.212068 0.328499 DUDX -1064.77 0.430939 1323.6 LINE MINIMIZER REDUCING GRADIENT FROM 825.512 TO 0.825512 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1401.3878 1413.4210 2779.1998 169.6029 -37.6862 -989.5757 0.0000 6271.0559 0.0000 11007.4056 0.0000 11007.4056 11007.4056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109632 DU 0 81.2192 DUDX -825.512 -825.512 15714 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 1417.1794 1405.2940 2750.1423 162.1849 -37.5739 -1039.5121 0.0000 6268.4628 0.0000 10926.1774 0.0000 10926.1774 10926.1774 0.0000 LINE MINIMIZER BRACKET: DX 0.00109632 0.0098669 DU -0.00900641 81.2282 DUDX -825.512 809.728 15714 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1419.3084 1405.6204 2750.1846 162.0183 -37.5677 -1041.9307 0.0000 6268.3246 0.0000 10925.9577 0.0000 10925.9577 10925.9577 0.0000 LINE MINIMIZER BRACKET: DX 0.000553667 0.000542655 DU -0.228636 0.21963 DUDX -825.512 -0.163025 809.728 LINE MINIMIZER REDUCING GRADIENT FROM 907.213 TO 0.907213 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1460.7989 1416.7706 2788.1846 168.3682 -37.6866 -1057.7468 0.0000 6271.4293 0.0000 11010.1181 0.0000 11010.1181 11010.1181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00969131 DU 0 84.1604 DUDX -907.213 -907.213 18263.6 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1421.5566 1405.3726 2750.0272 162.1375 -37.5798 -1044.1313 0.0000 6268.6262 0.0000 10926.0091 0.0000 10926.0091 10926.0091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000969131 DU 0 0.0513172 DUDX -907.213 -907.213 1012.99 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1420.3177 1405.4656 2750.0006 162.0603 -37.5734 -1042.9876 0.0000 6268.4668 0.0000 10925.7501 0.0000 10925.7501 10925.7501 0.0000 LINE MINIMIZER BRACKET: DX 0.000457842 0.000511289 DU -0.207677 0.258994 DUDX -907.213 0.019926 1012.99 LINE MINIMIZER REDUCING GRADIENT FROM 954.03 TO 0.95403 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1456.8843 1412.3399 2792.9186 168.4886 -37.6974 -1053.5415 0.0000 6271.8252 0.0000 11011.2177 0.0000 11011.2177 11011.2177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00907589 DU 0 85.4676 DUDX -954.03 -954.03 19728.4 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1421.9211 1404.7098 2750.2926 162.1895 -37.5860 -1044.4909 0.0000 6268.7932 0.0000 10925.8294 0.0000 10925.8294 10925.8294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000907589 DU 0 0.0793861 DUDX -954.03 -954.03 1128.52 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1420.9953 1405.0797 2750.0233 162.1053 -37.5792 -1043.6885 0.0000 6268.6161 0.0000 10925.5518 0.0000 10925.5518 10925.5518 0.0000 LINE MINIMIZER BRACKET: DX 0.000415683 0.000491906 DU -0.198227 0.277613 DUDX -954.03 0.10954 1128.52 LINE MINIMIZER REDUCING GRADIENT FROM 865.882 TO 0.865882 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1389.5071 1415.2071 2785.2271 167.4525 -37.7378 -977.4145 0.0000 6272.3619 0.0000 11014.6035 0.0000 11014.6035 11014.6035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00991158 DU 0 89.0516 DUDX -865.882 -865.882 18864.6 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1415.3941 1404.6391 2750.0075 162.1707 -37.5953 -1037.9302 0.0000 6268.9814 0.0000 10925.6673 0.0000 10925.6673 10925.6673 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000991158 DU 0 0.115434 DUDX -865.882 -865.882 1099.19 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 1418.4592 1404.8457 2749.9195 162.1213 -37.5863 -1041.1736 0.0000 6268.7768 0.0000 10925.3627 0.0000 10925.3627 10925.3627 0.0000 LINE MINIMIZER BRACKET: DX 0.000436825 0.000554333 DU -0.189167 0.304601 DUDX -865.882 -0.0758697 1099.19 LINE MINIMIZER REDUCING GRADIENT FROM 739.363 TO 0.739363 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1495.6788 1420.1983 2787.4432 169.7059 -37.7242 -1094.2495 0.0000 6273.3472 0.0000 11014.3997 0.0000 11014.3997 11014.3997 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011627 DU 0 89.0371 DUDX -739.363 -739.363 16031.9 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1424.0308 1404.9965 2749.6004 162.4087 -37.6004 -1047.1794 0.0000 6269.2248 0.0000 10925.4815 0.0000 10925.4815 10925.4815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011627 DU 0 0.118789 DUDX -739.363 -739.363 943.532 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1420.8479 1404.8740 2749.6683 162.2346 -37.5925 -1043.8319 0.0000 6268.9733 0.0000 10925.1739 0.0000 10925.1739 10925.1739 0.0000 LINE MINIMIZER BRACKET: DX 0.000510768 0.000651927 DU -0.188804 0.307594 DUDX -739.363 0.0404382 943.532 LINE MINIMIZER REDUCING GRADIENT FROM 925.741 TO 0.925741 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1419.5665 1416.8120 2781.9902 165.6986 -37.6976 -1015.6057 0.0000 6273.9429 0.0000 11004.7069 0.0000 11004.7069 11004.7069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00944932 DU 0 79.5331 DUDX -925.741 -925.741 17798.3 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1418.6181 1404.4968 2749.5048 162.1642 -37.6033 -1041.4624 0.0000 6269.4605 0.0000 10925.1786 0.0000 10925.1786 10925.1786 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000944932 DU 0 0.00470462 DUDX -925.741 -925.741 936.157 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1419.6808 1404.6428 2749.4931 162.1880 -37.5979 -1042.6659 0.0000 6269.2153 0.0000 10924.9563 0.0000 10924.9563 10924.9563 0.0000 LINE MINIMIZER BRACKET: DX 0.000469938 0.000474993 DU -0.217566 0.222271 DUDX -925.741 -0.101839 936.157 LINE MINIMIZER REDUCING GRADIENT FROM 872.833 TO 0.872833 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1398.8095 1407.4689 2802.0755 166.6637 -37.6341 -990.0062 0.0000 6274.1588 0.0000 11021.5361 0.0000 11021.5361 11021.5361 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00962932 DU 0 96.5798 DUDX -872.833 -872.833 20975.4 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1415.5793 1403.4062 2750.0326 162.1130 -37.6018 -1038.0685 0.0000 6269.7004 0.0000 10925.1614 0.0000 10925.1614 10925.1614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000962932 DU 0 0.205079 DUDX -872.833 -872.833 1299.31 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1417.9789 1404.1052 2749.5837 162.1440 -37.5994 -1040.8351 0.0000 6269.4100 0.0000 10924.7873 0.0000 10924.7873 10924.7873 0.0000 LINE MINIMIZER BRACKET: DX 0.00038703 0.000575902 DU -0.168948 0.374027 DUDX -872.833 -0.182336 1299.31 LINE MINIMIZER REDUCING GRADIENT FROM 760.635 TO 0.760635 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 1489.6005 1417.2201 2783.5555 168.5560 -37.6061 -1085.2469 0.0000 6274.0410 0.0000 11010.1203 0.0000 11010.1203 11010.1203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0100755 DU 0 85.3329 DUDX -760.635 -760.635 17699.2 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1422.7659 1404.0393 2749.3134 162.3172 -37.6005 -1045.7489 0.0000 6269.8645 0.0000 10924.9508 0.0000 10924.9508 10924.9508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100755 DU 0 0.163493 DUDX -760.635 -760.635 1085.22 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1419.8879 1404.0410 2749.3737 162.2028 -37.5999 -1042.8731 0.0000 6269.5971 0.0000 10924.6294 0.0000 10924.6294 10924.6294 0.0000 LINE MINIMIZER BRACKET: DX 0.000415201 0.000592352 DU -0.157938 0.32143 DUDX -760.635 -0.00613214 1085.22 LINE MINIMIZER REDUCING GRADIENT FROM 689.247 TO 0.689247 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1427.5936 1406.8300 2788.5203 167.5514 -37.5935 -1020.9288 0.0000 6274.0384 0.0000 11006.0114 0.0000 11006.0114 11006.0114 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104024 DU 0 81.382 DUDX -689.247 -689.247 16292 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1418.7238 1403.1033 2749.3910 162.2908 -37.5996 -1041.1401 0.0000 6270.0321 0.0000 10924.8014 0.0000 10924.8014 10924.8014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104024 DU 0 0.171942 DUDX -689.247 -689.247 1019.52 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1419.3668 1403.6303 2749.2752 162.2263 -37.5998 -1042.1863 0.0000 6269.7722 0.0000 10924.4849 0.0000 10924.4849 10924.4849 0.0000 LINE MINIMIZER BRACKET: DX 0.000419514 0.000620724 DU -0.144531 0.316474 DUDX -689.247 0.0606648 1019.52 LINE MINIMIZER REDUCING GRADIENT FROM 723.47 TO 0.72347 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1404.6277 1406.0668 2788.1808 165.6450 -37.6029 -1003.4023 0.0000 6273.9422 0.0000 10997.4571 0.0000 10997.4571 10997.4571 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00940079 DU 0 72.9723 DUDX -723.47 -723.47 16241.4 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1416.3924 1402.7950 2749.3046 162.1184 -37.6005 -1038.5892 0.0000 6270.1808 0.0000 10924.6015 0.0000 10924.6015 10924.6015 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000940079 DU 0 0.116664 DUDX -723.47 -723.47 971.923 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1418.0565 1403.2445 2749.1830 162.1680 -37.6001 -1040.6586 0.0000 6269.9464 0.0000 10924.3397 0.0000 10924.3397 10924.3397 0.0000 LINE MINIMIZER BRACKET: DX 0.000401217 0.000538862 DU -0.145158 0.261822 DUDX -723.47 -0.100945 971.923 LINE MINIMIZER REDUCING GRADIENT FROM 775.426 TO 0.775426 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1460.2362 1408.7625 2773.1945 162.8595 -37.6123 -1066.2764 0.0000 6273.7834 0.0000 10974.9474 0.0000 10974.9474 10974.9474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00822599 DU 0 50.6076 DUDX -775.426 -775.426 13066.6 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: 23.2823, 0.0232425/step Wall: 23.4311, 0.0233912/step, 0.00649756 hours remaining, 81.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1420.9530 1402.8994 2749.3299 161.9677 -37.6016 -1043.5986 0.0000 6270.3226 0.0000 10924.2724 0.0000 10924.2724 10924.2724 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000822599 0.00740339 DU -0.0673293 50.675 DUDX -775.426 611.681 13066.6 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step2.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 81.988 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, 81.988 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 1419.6395 1403.0270 2749.2035 162.0487 -37.6010 -1042.3127 0.0000 6270.1565 0.0000 10924.1614 0.0000 10924.1614 10924.1614 0.0000 LINE MINIMIZER BRACKET: DX 0.00045984 0.000362758 DU -0.17828 0.110951 DUDX -775.426 0.0101075 611.681 LINE MINIMIZER REDUCING GRADIENT FROM 844.773 TO 0.844773 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1427.4116 1405.2787 2771.2618 163.9923 -37.6121 -1037.8717 0.0000 6273.8775 0.0000 10966.3381 0.0000 10966.3381 10966.3381 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00704042 DU 0 42.1766 DUDX -844.773 -844.773 12820.7 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1419.4598 1402.5433 2749.1721 162.0018 -37.6024 -1042.0490 0.0000 6270.5224 0.0000 10924.0480 0.0000 10924.0480 10924.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.000704042 0.00633638 DU -0.1134 42.29 DUDX -844.773 522.643 12820.7 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1419.5034 1402.7096 2749.1253 162.0134 -37.6019 -1042.1545 0.0000 6270.3824 0.0000 10923.9777 0.0000 10923.9777 10923.9777 0.0000 LINE MINIMIZER BRACKET: DX 0.000434951 0.000269092 DU -0.183735 0.070335 DUDX -844.773 -0.0340503 522.643 LINE MINIMIZER REDUCING GRADIENT FROM 897.463 TO 0.897463 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1410.5963 1407.2472 2764.2006 163.1668 -37.6226 -1019.2042 0.0000 6273.9392 0.0000 10962.3233 0.0000 10962.3233 10962.3233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00633716 DU 0 38.3456 DUDX -897.463 -897.463 13011.2 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1417.5434 1402.4862 2748.8283 161.9353 -37.6042 -1040.0725 0.0000 6270.7325 0.0000 10923.8489 0.0000 10923.8489 10923.8489 0.0000 LINE MINIMIZER BRACKET: DX 0.000633716 0.00570344 DU -0.128823 38.4744 DUDX -897.463 490.863 13011.2 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1418.2092 1402.5480 2748.8875 161.9580 -37.6034 -1040.8139 0.0000 6270.6085 0.0000 10923.7939 0.0000 10923.7939 10923.7939 0.0000 LINE MINIMIZER BRACKET: DX 0.000409651 0.000224065 DU -0.183818 0.054995 DUDX -897.463 -0.0272337 490.863 LINE MINIMIZER REDUCING GRADIENT FROM 801.012 TO 0.801012 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1448.0199 1409.2517 2761.0609 162.9867 -37.6286 -1062.7165 0.0000 6274.0927 0.0000 10955.0668 0.0000 10955.0668 10955.0668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00690725 DU 0 31.273 DUDX -801.012 -801.012 9849.69 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1420.3260 1402.6505 2748.6680 161.8665 -37.6062 -1043.2471 0.0000 6270.9515 0.0000 10923.6092 0.0000 10923.6092 10923.6092 0.0000 LINE MINIMIZER BRACKET: DX 0.000690725 0.00621653 DU -0.184683 31.4576 DUDX -801.012 266.135 9849.69 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 1419.7800 1402.6131 2748.6930 161.8853 -37.6055 -1042.6455 0.0000 6270.8659 0.0000 10923.5863 0.0000 10923.5863 10923.5863 0.0000 LINE MINIMIZER BRACKET: DX 0.000518446 0.00017228 DU -0.207609 0.022926 DUDX -801.012 0.0275065 266.135 LINE MINIMIZER REDUCING GRADIENT FROM 864.732 TO 0.864732 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1408.8972 1405.1223 2758.9119 163.6930 -37.6106 -1024.8080 0.0000 6274.3690 0.0000 10948.5749 0.0000 10948.5749 10948.5749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00617041 DU 0 24.9886 DUDX -864.732 -864.732 8965.48 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1417.9099 1402.3392 2748.5990 161.9060 -37.6063 -1041.0026 0.0000 6271.2108 0.0000 10923.3559 0.0000 10923.3559 10923.3559 0.0000 LINE MINIMIZER BRACKET: DX 0.000617041 0.00555336 DU -0.230333 25.2189 DUDX -864.732 118.132 8965.48 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1418.1255 1402.3660 2748.5972 161.9016 -37.6062 -1041.2017 0.0000 6271.1693 0.0000 10923.3516 0.0000 10923.3516 10923.3516 0.0000 LINE MINIMIZER BRACKET: DX 0.000542876 7.41648e-05 DU -0.23472 0.00438622 DUDX -864.732 -0.00200139 118.132 LINE MINIMIZER REDUCING GRADIENT FROM 944.497 TO 0.944497 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1434.8671 1406.5706 2763.4756 162.0937 -37.6054 -1052.2778 0.0000 6274.4908 0.0000 10951.6146 0.0000 10951.6146 10951.6146 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0053659 DU 0 28.2631 DUDX -944.497 -944.497 11459 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1419.1486 1402.3130 2748.5551 161.7385 -37.6064 -1042.4664 0.0000 6271.4966 0.0000 10923.1790 0.0000 10923.1790 10923.1790 0.0000 LINE MINIMIZER BRACKET: DX 0.00053659 0.00482931 DU -0.172555 28.4356 DUDX -944.497 301.135 11459 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1418.8880 1402.3161 2748.5340 161.7742 -37.6064 -1042.1639 0.0000 6271.4174 0.0000 10923.1595 0.0000 10923.1595 10923.1595 0.0000 LINE MINIMIZER BRACKET: DX 0.000406846 0.000129744 DU -0.192094 0.0195395 DUDX -944.497 0.0516363 301.135 LINE MINIMIZER REDUCING GRADIENT FROM 908.506 TO 0.908506 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1428.4381 1405.6526 2760.5518 163.8403 -37.5936 -1047.5690 0.0000 6274.7252 0.0000 10948.0454 0.0000 10948.0454 10948.0454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00533364 DU 0 24.8859 DUDX -908.506 -908.506 10221.6 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1419.1604 1402.1853 2748.4230 161.8392 -37.6054 -1042.7735 0.0000 6271.7439 0.0000 10922.9730 0.0000 10922.9730 10922.9730 0.0000 LINE MINIMIZER BRACKET: DX 0.000533364 0.00480027 DU -0.186483 25.0724 DUDX -908.506 209.069 10221.6 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1419.0980 1402.2019 2748.4214 161.8246 -37.6055 -1042.6606 0.0000 6271.6827 0.0000 10922.9625 0.0000 10922.9625 10922.9625 0.0000 LINE MINIMIZER BRACKET: DX 0.000433571 9.97932e-05 DU -0.196919 0.0104362 DUDX -908.506 0.0343186 209.069 LINE MINIMIZER REDUCING GRADIENT FROM 1044.49 TO 1.04449 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 1412.0734 1406.4336 2758.8530 163.6880 -37.5916 -1029.7023 0.0000 6275.0489 0.0000 10948.8030 0.0000 10948.8030 10948.8030 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455048 DU 0 25.8405 DUDX -1044.49 -1044.49 12413.8 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1417.7767 1402.2079 2748.0101 161.8679 -37.6044 -1041.4810 0.0000 6272.0154 0.0000 10922.7926 0.0000 10922.7926 10922.7926 0.0000 LINE MINIMIZER BRACKET: DX 0.000455048 0.00409543 DU -0.169955 26.0105 DUDX -1044.49 297.762 12413.8 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1418.0579 1402.1986 2748.0734 161.8556 -37.6047 -1041.7448 0.0000 6271.9415 0.0000 10922.7776 0.0000 10922.7776 10922.7776 0.0000 LINE MINIMIZER BRACKET: DX 0.00035412 0.000100928 DU -0.184962 0.0150072 DUDX -1044.49 -0.0345019 297.762 LINE MINIMIZER REDUCING GRADIENT FROM 925.608 TO 0.925608 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1432.7548 1403.6299 2755.3847 162.3797 -37.5590 -1051.7669 0.0000 6275.4153 0.0000 10940.2383 0.0000 10940.2383 10940.2383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0050434 DU 0 17.4608 DUDX -925.608 -925.608 7856.1 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1418.9841 1401.9857 2747.9315 161.7909 -37.6001 -1042.8647 0.0000 6272.3038 0.0000 10922.5311 0.0000 10922.5311 10922.5311 0.0000 LINE MINIMIZER BRACKET: DX 0.000531965 0.00451144 DU -0.24646 17.7072 DUDX -925.608 -0.911531 7856.1 LINE MINIMIZER REDUCING GRADIENT FROM 1033.15 TO 1.03315 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1422.8816 1400.9125 2756.1911 162.2620 -37.5515 -1043.5332 0.0000 6275.8043 0.0000 10936.9669 0.0000 10936.9669 10936.9669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00436496 DU 0 14.4358 DUDX -1033.15 -1033.15 7662.64 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1418.9834 1401.5526 2747.8663 161.7411 -37.5947 -1043.0029 0.0000 6272.7161 0.0000 10922.2620 0.0000 10922.2620 10922.2620 0.0000 LINE MINIMIZER BRACKET: DX 0.000519505 0.00384546 DU -0.269162 14.705 DUDX -1033.15 -2.83769 7662.64 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1419.0637 1401.2850 2747.9999 161.7226 -37.5906 -1043.0951 0.0000 6273.0220 0.0000 10922.4076 0.0000 10922.4076 10922.4076 0.0000 LINE MINIMIZER BRACKET: DX 0.000519505 0.000384546 DU -0.269162 0.145678 DUDX -1033.15 -2.83769 760.595 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1418.9884 1401.5238 2747.8727 161.7385 -37.5943 -1043.0125 0.0000 6272.7466 0.0000 10922.2633 0.0000 10922.2633 10922.2633 0.0000 LINE MINIMIZER BRACKET: DX 0.000519505 3.84546e-05 DU -0.269162 0.00135249 DUDX -1033.15 -2.83769 73.4758 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1418.9839 1401.5497 2747.8669 161.7408 -37.5946 -1043.0039 0.0000 6272.7191 0.0000 10922.2620 0.0000 10922.2620 10922.2620 0.0000 LINE MINIMIZER BRACKET: DX 0.000519505 3.84546e-06 DU -0.269162 9.82837e-06 DUDX -1033.15 -2.83769 4.79336 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 1418.9836 1401.5518 2747.8665 161.7410 -37.5947 -1043.0032 0.0000 6272.7169 0.0000 10922.2620 0.0000 10922.2620 10922.2620 0.0000 LINE MINIMIZER BRACKET: DX 1.0116e-06 2.83385e-06 DU -9.87311e-07 1.08157e-05 DUDX -2.83769 -0.830234 4.79336 LINE MINIMIZER REDUCING GRADIENT FROM 1694.26 TO 1.69426 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1414.2920 1401.2513 2752.7417 162.1172 -37.5587 -1037.6863 0.0000 6276.2245 0.0000 10931.3817 0.0000 10931.3817 10931.3817 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00284199 DU 0 9.11976 DUDX -1694.26 -1694.26 8135 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1417.7715 1401.1946 2747.6081 161.6807 -37.5889 -1042.1386 0.0000 6273.3173 0.0000 10921.8446 0.0000 10921.8446 10921.8446 0.0000 LINE MINIMIZER BRACKET: DX 0.000491014 0.00235098 DU -0.417341 9.5371 DUDX -1694.26 -5.1642 8135 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1417.2503 1401.0686 2747.6466 161.6702 -37.5861 -1041.7168 0.0000 6273.6056 0.0000 10921.9386 0.0000 10921.9386 10921.9386 0.0000 LINE MINIMIZER BRACKET: DX 0.000491014 0.000235098 DU -0.417341 0.0939621 DUDX -1694.26 -5.1642 804.737 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1417.7177 1401.1807 2747.6072 161.6791 -37.5886 -1042.0967 0.0000 6273.3460 0.0000 10921.8454 0.0000 10921.8454 10921.8454 0.0000 LINE MINIMIZER BRACKET: DX 0.000491014 2.35098e-05 DU -0.417341 0.000815277 DUDX -1694.26 -5.1642 75.7912 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1417.7661 1401.1932 2747.6080 161.6805 -37.5889 -1042.1344 0.0000 6273.3201 0.0000 10921.8446 0.0000 10921.8446 10921.8446 0.0000 LINE MINIMIZER BRACKET: DX 2.35098e-06 2.11588e-05 DU -8.22753e-06 0.000823504 DUDX -5.1642 2.93101 75.7912 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1417.7673 1401.1935 2747.6080 161.6805 -37.5889 -1042.1354 0.0000 6273.3195 0.0000 10921.8446 0.0000 10921.8446 10921.8446 0.0000 LINE MINIMIZER BRACKET: DX 1.8152e-06 5.35775e-07 DU -1.68688e-05 8.64129e-06 DUDX -5.1642 1.08615 2.93101 LINE MINIMIZER REDUCING GRADIENT FROM 2103 TO 2.103 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1427.0812 1401.0120 2748.9854 162.6609 -37.5585 -1051.8706 0.0000 6276.8627 0.0000 10927.1731 0.0000 10927.1731 10927.1731 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226791 DU 0 5.3285 DUDX -2103 -2103 6819.05 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1419.4078 1400.8360 2747.1396 161.8136 -37.5823 -1044.4834 0.0000 6274.1490 0.0000 10921.2803 0.0000 10921.2803 10921.2803 0.0000 LINE MINIMIZER BRACKET: DX 0.000535587 0.00173233 DU -0.564325 5.89282 DUDX -2103 -3.90165 6819.05 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1420.0120 1400.7619 2747.0931 161.8696 -37.5801 -1045.2364 0.0000 6274.4182 0.0000 10921.3384 0.0000 10921.3384 10921.3384 0.0000 LINE MINIMIZER BRACKET: DX 0.000535587 0.000173233 DU -0.564325 0.0581573 DUDX -2103 -3.90165 675.68 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 1419.4666 1400.8277 2747.1326 161.8189 -37.5820 -1044.5588 0.0000 6274.1759 0.0000 10921.2808 0.0000 10921.2808 10921.2808 0.0000 LINE MINIMIZER BRACKET: DX 0.000535587 1.73233e-05 DU -0.564325 0.000512564 DUDX -2103 -3.90165 64.0405 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1419.4137 1400.8351 2747.1388 161.8141 -37.5822 -1044.4909 0.0000 6274.1517 0.0000 10921.2803 0.0000 10921.2803 10921.2803 0.0000 LINE MINIMIZER BRACKET: DX 1.73233e-06 1.55909e-05 DU -3.40771e-06 0.000515972 DUDX -3.90165 2.8924 64.0405 LINE MINIMIZER REDUCING GRADIENT FROM 2209.49 TO 2.20949 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1415.2390 1399.8967 2751.3039 160.9537 -37.5690 -1040.2152 0.0000 6277.7667 0.0000 10927.3757 0.0000 10927.3757 10927.3757 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215513 DU 0 6.09543 DUDX -2209.49 -2209.49 7896 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1418.1665 1400.4320 2746.9054 161.5118 -37.5799 -1043.6169 0.0000 6274.9371 0.0000 10920.7560 0.0000 10920.7560 10920.7560 0.0000 LINE MINIMIZER BRACKET: DX 0.000472599 0.00168253 DU -0.524224 6.61965 DUDX -2209.49 -7.97501 7896 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1417.7672 1400.3152 2746.9774 161.4196 -37.5789 -1043.2973 0.0000 6275.2176 0.0000 10920.8207 0.0000 10920.8207 10920.8207 0.0000 LINE MINIMIZER BRACKET: DX 0.000472599 0.000168253 DU -0.524224 0.064695 DUDX -2209.49 -7.97501 777.36 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1418.1255 1400.4197 2746.9089 161.5022 -37.5798 -1043.5852 0.0000 6274.9651 0.0000 10920.7565 0.0000 10920.7565 10920.7565 0.0000 LINE MINIMIZER BRACKET: DX 0.000472599 1.68253e-05 DU -0.524224 0.000481352 DUDX -2209.49 -7.97501 70.5194 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1418.1620 1400.4307 2746.9057 161.5108 -37.5799 -1043.6135 0.0000 6274.9401 0.0000 10920.7560 0.0000 10920.7560 10920.7560 0.0000 LINE MINIMIZER BRACKET: DX 1.8339e-06 1.49914e-05 DU -3.18876e-05 0.00051324 DUDX -7.97501 0.580234 70.5194 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3201.21 TO 3.20121 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1511.1558 1428.7856 3239.1359 213.8481 -37.6106 -1053.5680 0.0000 6274.7755 0.0000 11576.5223 0.0000 11576.5223 11576.5223 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0094133 DU 0 655.766 DUDX -3201.21 -3201.21 140561 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1420.5637 1399.8773 2749.9907 162.8031 -37.5828 -1045.8534 0.0000 6274.9179 0.0000 10924.7164 0.0000 10924.7164 10924.7164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00094133 DU 0 3.96043 DUDX -3201.21 -3201.21 11612.2 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1418.5522 1400.2481 2746.6810 161.7167 -37.5805 -1044.1221 0.0000 6274.9352 0.0000 10920.4306 0.0000 10920.4306 10920.4306 0.0000 LINE MINIMIZER BRACKET: DX 0.000203375 0.000737955 DU -0.32544 4.28587 DUDX -3201.21 0.743069 11612.2 LINE MINIMIZER REDUCING GRADIENT FROM 1537.62 TO 1.53762 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 1647.1969 1491.3452 2993.9404 187.7602 -37.7099 -1037.2664 0.0000 6275.2492 0.0000 11520.5155 0.0000 11520.5155 11520.5155 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0192998 DU 0 600.085 DUDX -1537.62 -1537.62 63689.1 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1420.7874 1400.2172 2748.7035 161.4276 -37.5934 -1044.7389 0.0000 6274.9544 0.0000 10923.7579 0.0000 10923.7579 10923.7579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192998 DU 0 3.32729 DUDX -1537.62 -1537.62 4986.87 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1418.6668 1400.0579 2746.7023 161.5919 -37.5835 -1044.2942 0.0000 6274.9395 0.0000 10920.0807 0.0000 10920.0807 10920.0807 0.0000 LINE MINIMIZER BRACKET: DX 0.000454923 0.00147506 DU -0.34988 3.67717 DUDX -1537.62 -0.396167 4986.87 LINE MINIMIZER REDUCING GRADIENT FROM 1470.78 TO 1.47078 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1574.2216 1563.2599 3133.5234 207.4085 -37.8956 -982.1777 0.0000 6276.2515 0.0000 11734.5917 0.0000 11734.5917 11734.5917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0230101 DU 0 814.511 DUDX -1470.78 -1470.78 72323.3 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1417.5132 1401.3221 2748.7885 161.2674 -37.6147 -1041.1984 0.0000 6275.0383 0.0000 10925.1164 0.0000 10925.1164 10925.1164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230101 DU 0 5.03571 DUDX -1470.78 -1470.78 5855.28 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1418.1365 1400.0428 2746.4752 161.4396 -37.5898 -1043.7231 0.0000 6274.9588 0.0000 10919.7401 0.0000 10919.7401 10919.7401 0.0000 LINE MINIMIZER BRACKET: DX 0.000462426 0.00183858 DU -0.340633 5.37634 DUDX -1470.78 -2.21729 5855.28 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1417.9674 1400.0745 2746.4749 161.3913 -37.5923 -1043.4890 0.0000 6274.9665 0.0000 10919.7934 0.0000 10919.7934 10919.7934 0.0000 LINE MINIMIZER BRACKET: DX 0.000462426 0.000183858 DU -0.340633 0.0533158 DUDX -1470.78 -2.21729 582.23 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1418.1185 1400.0450 2746.4728 161.4345 -37.5900 -1043.6999 0.0000 6274.9596 0.0000 10919.7406 0.0000 10919.7406 10919.7406 0.0000 LINE MINIMIZER BRACKET: DX 0.000462426 1.83858e-05 DU -0.340633 0.000495001 DUDX -1470.78 -2.21729 56.2135 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1418.1347 1400.0430 2746.4749 161.4391 -37.5898 -1043.7208 0.0000 6274.9589 0.0000 10919.7401 0.0000 10919.7401 10919.7401 0.0000 LINE MINIMIZER BRACKET: DX 0.000462426 1.83858e-06 DU -0.340633 3.73683e-06 DUDX -1470.78 -2.21729 3.62565 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1418.1360 1400.0429 2746.4751 161.4395 -37.5898 -1043.7225 0.0000 6274.9588 0.0000 10919.7401 0.0000 10919.7401 10919.7401 0.0000 LINE MINIMIZER BRACKET: DX 4.79637e-07 1.35894e-06 DU -1.08688e-05 1.46057e-05 DUDX -2.21729 -0.693029 3.62565 LINE MINIMIZER REDUCING GRADIENT FROM 1312.57 TO 1.31257 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 1663.1588 1584.2280 3185.1506 219.8522 -37.8939 -1043.3833 0.0000 6276.7066 0.0000 11847.8189 0.0000 11847.8189 11847.8189 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0238256 DU 0 928.079 DUDX -1312.57 -1312.57 77944 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1421.5575 1401.8558 2749.8483 162.2027 -37.6200 -1046.4447 0.0000 6275.0990 0.0000 10926.4985 0.0000 10926.4985 10926.4985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238256 DU 0 6.75842 DUDX -1312.57 -1312.57 6974.03 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1418.3662 1400.0840 2746.3681 161.4836 -37.5946 -1044.1944 0.0000 6274.9805 0.0000 10919.4933 0.0000 10919.4933 10919.4933 0.0000 LINE MINIMIZER BRACKET: DX 0.000376854 0.00200571 DU -0.246731 7.00515 DUDX -1312.57 2.75054 6974.03 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1418.3379 1400.0757 2746.3679 161.4779 -37.5941 -1044.1479 0.0000 6274.9783 0.0000 10919.4957 0.0000 10919.4957 10919.4957 0.0000 LINE MINIMIZER BRACKET: DX 3.76854e-05 0.00200571 DU -0.00236886 7.00515 DUDX -128.708 2.75054 6974.03 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1418.3633 1400.0831 2746.3680 161.4830 -37.5945 -1044.1898 0.0000 6274.9803 0.0000 10919.4933 0.0000 10919.4933 10919.4933 0.0000 LINE MINIMIZER BRACKET: DX 3.76854e-06 0.00200571 DU -1.10631e-05 7.00515 DUDX -10.3945 2.75054 6974.03 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1418.3655 1400.0838 2746.3681 161.4835 -37.5946 -1044.1933 0.0000 6274.9804 0.0000 10919.4933 0.0000 10919.4933 10919.4933 0.0000 LINE MINIMIZER BRACKET: DX 9.11464e-07 0.00200571 DU -2.62904e-07 7.00515 DUDX -0.42873 2.75054 6974.03 LINE MINIMIZER REDUCING GRADIENT FROM 1051.18 TO 1.05118 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1551.2078 1489.8599 3052.2296 191.5534 -37.8307 -1041.9702 0.0000 6276.6261 0.0000 11481.6759 0.0000 11481.6759 11481.6759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0195319 DU 0 562.183 DUDX -1051.18 -1051.18 58358.7 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1419.9118 1401.1150 2748.4489 161.6394 -37.6183 -1045.3269 0.0000 6275.1265 0.0000 10923.2964 0.0000 10923.2964 10923.2964 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00195319 DU 0 3.80309 DUDX -1051.18 -1051.18 4946.42 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1418.4478 1400.1364 2746.2717 161.4643 -37.5987 -1044.4140 0.0000 6275.0057 0.0000 10919.3133 0.0000 10919.3133 10919.3133 0.0000 LINE MINIMIZER BRACKET: DX 0.000342387 0.0016108 DU -0.180043 3.98314 DUDX -1051.18 -0.340589 4946.42 LINE MINIMIZER REDUCING GRADIENT FROM 939.937 TO 0.939937 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1542.6884 1505.0916 3055.1122 200.7010 -37.7580 -1000.2571 0.0000 6277.9007 0.0000 11543.4787 0.0000 11543.4787 11543.4787 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0237614 DU 0 624.165 DUDX -939.937 -939.937 52994.4 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 1416.9575 1400.3322 2749.0726 161.9888 -37.6147 -1042.3867 0.0000 6275.2683 0.0000 10923.6180 0.0000 10923.6180 10923.6180 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237614 DU 0 4.30467 DUDX -939.937 -939.937 4562.13 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1417.9752 1400.0078 2746.2953 161.5004 -37.6015 -1044.1047 0.0000 6275.0502 0.0000 10919.1226 0.0000 10919.1226 10919.1226 0.0000 LINE MINIMIZER BRACKET: DX 0.000405845 0.00197029 DU -0.19068 4.49535 DUDX -939.937 0.205394 4562.13 LINE MINIMIZER REDUCING GRADIENT FROM 778.876 TO 0.778876 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1551.9607 1496.8487 2938.2215 181.6687 -37.6451 -1031.6429 0.0000 6278.0952 0.0000 11377.5068 0.0000 11377.5068 11377.5068 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0256024 DU 0 458.384 DUDX -778.876 -778.876 36465.7 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1418.5626 1400.6438 2747.9303 161.3107 -37.6059 -1044.2347 0.0000 6275.3285 0.0000 10921.9353 0.0000 10921.9353 10921.9353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00256024 DU 0 2.8127 DUDX -778.876 -778.876 2975.29 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1417.8628 1399.9743 2746.3100 161.4202 -37.6024 -1044.1566 0.0000 6275.1075 0.0000 10918.9159 0.0000 10918.9159 10918.9159 0.0000 LINE MINIMIZER BRACKET: DX 0.000531059 0.00202918 DU -0.206728 3.01943 DUDX -778.876 0.245473 2975.29 LINE MINIMIZER REDUCING GRADIENT FROM 782.728 TO 0.782728 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1526.8286 1460.1120 2954.0438 195.2165 -37.6238 -1051.6146 0.0000 6277.9119 0.0000 11324.8745 0.0000 11324.8745 11324.8745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0216756 DU 0 405.959 DUDX -782.728 -782.728 38002.1 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1420.7944 1399.8292 2747.4128 162.5167 -37.6046 -1046.8481 0.0000 6275.3663 0.0000 10921.4666 0.0000 10921.4666 10921.4666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216756 DU 0 2.55077 DUDX -782.728 -782.728 3136.63 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1418.3071 1399.8360 2746.1784 161.5984 -37.6028 -1044.7293 0.0000 6275.1588 0.0000 10918.7464 0.0000 10918.7464 10918.7464 0.0000 LINE MINIMIZER BRACKET: DX 0.000432913 0.00173464 DU -0.169467 2.72024 DUDX -782.728 -0.0729363 3136.63 LINE MINIMIZER REDUCING GRADIENT FROM 795.435 TO 0.795435 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1480.3565 1452.4661 2855.5164 175.4953 -37.5446 -1023.8222 0.0000 6278.0291 0.0000 11180.4967 0.0000 11180.4967 11180.4967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0186411 DU 0 261.75 DUDX -795.435 -795.435 28898.7 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1417.3996 1400.3896 2746.4684 161.5590 -37.5974 -1043.6175 0.0000 6275.4261 0.0000 10920.0277 0.0000 10920.0277 10920.0277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00186411 DU 0 1.28132 DUDX -795.435 -795.435 2170.13 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 1417.9086 1399.8817 2746.0240 161.5569 -37.6014 -1044.4523 0.0000 6275.2300 0.0000 10918.5476 0.0000 10918.5476 10918.5476 0.0000 LINE MINIMIZER BRACKET: DX 0.000499993 0.00136412 DU -0.198836 1.48016 DUDX -795.435 0.0332192 2170.13 LINE MINIMIZER REDUCING GRADIENT FROM 749.218 TO 0.749218 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1476.9354 1433.5286 2867.8377 178.5734 -37.4308 -1034.3567 0.0000 6278.0686 0.0000 11163.1562 0.0000 11163.1562 11163.1562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0176738 DU 0 244.609 DUDX -749.218 -749.218 28391.7 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1418.3306 1399.4292 2747.1372 161.7891 -37.5848 -1044.7926 0.0000 6275.4958 0.0000 10919.8044 0.0000 10919.8044 10919.8044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00176738 DU 0 1.25681 DUDX -749.218 -749.218 2171.45 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1417.9013 1399.6848 2746.0731 161.5853 -37.5971 -1044.5674 0.0000 6275.2978 0.0000 10918.3777 0.0000 10918.3777 10918.3777 0.0000 LINE MINIMIZER BRACKET: DX 0.000453375 0.00131401 DU -0.16984 1.42665 DUDX -749.218 0.00494027 2171.45 LINE MINIMIZER REDUCING GRADIENT FROM 780.567 TO 0.780567 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1473.1886 1429.0697 2859.1670 174.4608 -37.4701 -1054.2009 0.0000 6277.7671 0.0000 11121.9822 0.0000 11121.9822 11121.9822 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0141854 DU 0 203.604 DUDX -780.567 -780.567 29438.8 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1419.2880 1399.7147 2746.8320 161.8682 -37.5848 -1046.2267 0.0000 6275.5295 0.0000 10919.4209 0.0000 10919.4209 10919.4209 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141854 DU 0 1.04315 DUDX -780.567 -780.567 2251.18 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1418.1708 1399.6307 2746.0435 161.6367 -37.5940 -1045.0097 0.0000 6275.3571 0.0000 10918.2352 0.0000 10918.2352 10918.2352 0.0000 LINE MINIMIZER BRACKET: DX 0.000365207 0.00105333 DU -0.142574 1.18573 DUDX -780.567 0.00130546 2251.18 LINE MINIMIZER REDUCING GRADIENT FROM 787.269 TO 0.787269 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1462.6130 1434.6451 2839.4554 173.4350 -37.4903 -1039.5372 0.0000 6278.0914 0.0000 11111.2125 0.0000 11111.2125 11111.2125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143755 DU 0 192.977 DUDX -787.269 -787.269 27468.6 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1418.0848 1399.9373 2746.6100 161.7565 -37.5840 -1045.2563 0.0000 6275.6135 0.0000 10919.1618 0.0000 10919.1618 10919.1618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143755 DU 0 0.926596 DUDX -787.269 -787.269 2075.92 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1418.0471 1399.6443 2746.0013 161.6462 -37.5912 -1045.0952 0.0000 6275.4273 0.0000 10918.0796 0.0000 10918.0796 10918.0796 0.0000 LINE MINIMIZER BRACKET: DX 0.000395204 0.00104234 DU -0.155524 1.08212 DUDX -787.269 0.142772 2075.92 LINE MINIMIZER REDUCING GRADIENT FROM 655.649 TO 0.655649 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 1455.1158 1434.3451 2829.9388 172.7932 -37.5026 -1026.5266 0.0000 6278.3788 0.0000 11106.5425 0.0000 11106.5425 11106.5425 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0161597 DU 0 188.463 DUDX -655.649 -655.649 24025.4 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1417.1454 1400.1364 2746.0441 161.8439 -37.5827 -1044.2930 0.0000 6275.7059 0.0000 10919.0000 0.0000 10919.0000 10919.0000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161597 DU 0 0.920415 DUDX -655.649 -655.649 1795.69 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1417.7055 1399.7111 2745.8324 161.6792 -37.5890 -1044.9029 0.0000 6275.5015 0.0000 10917.9378 0.0000 10917.9378 10917.9378 0.0000 LINE MINIMIZER BRACKET: DX 0.000432374 0.0011836 DU -0.141831 1.06225 DUDX -655.649 -0.306717 1795.69 LINE MINIMIZER REDUCING GRADIENT FROM 612.994 TO 0.612994 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1478.0193 1429.0406 2848.1328 174.5235 -37.4996 -1059.3481 0.0000 6278.2667 0.0000 11111.1352 0.0000 11111.1352 11111.1352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0163842 DU 0 193.197 DUDX -612.994 -612.994 24169.1 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1419.4997 1399.8451 2746.5581 161.8018 -37.5805 -1046.9215 0.0000 6275.7622 0.0000 10918.9649 0.0000 10918.9649 10918.9649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163842 DU 0 1.02712 DUDX -612.994 -612.994 1867.32 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1418.0616 1399.6863 2745.8152 161.6856 -37.5869 -1045.4138 0.0000 6275.5656 0.0000 10917.8136 0.0000 10917.8136 10917.8136 0.0000 LINE MINIMIZER BRACKET: DX 0.000405013 0.00123341 DU -0.124177 1.1513 DUDX -612.994 -0.204568 1867.32 LINE MINIMIZER REDUCING GRADIENT FROM 579.443 TO 0.579443 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1467.1521 1429.1798 2825.9004 172.8598 -37.5050 -1048.0221 0.0000 6278.1349 0.0000 11087.6999 0.0000 11087.6999 11087.6999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0165768 DU 0 169.886 DUDX -579.443 -579.443 21035 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1419.0103 1400.0692 2746.1426 161.8513 -37.5792 -1046.6467 0.0000 6275.8066 0.0000 10918.6541 0.0000 10918.6541 10918.6541 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165768 DU 0 0.840506 DUDX -579.443 -579.443 1593.19 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1418.2286 1399.7326 2745.7346 161.7091 -37.5848 -1045.7639 0.0000 6275.6295 0.0000 10917.6856 0.0000 10917.6856 10917.6856 0.0000 LINE MINIMIZER BRACKET: DX 0.000442039 0.00121564 DU -0.128058 0.968564 DUDX -579.443 0.09375 1593.19 LINE MINIMIZER REDUCING GRADIENT FROM 605.007 TO 0.605007 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1442.5033 1422.8535 2818.3929 167.9368 -37.5185 -1030.6736 0.0000 6278.1976 0.0000 11061.6921 0.0000 11061.6921 11061.6921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0153687 DU 0 144.007 DUDX -605.007 -605.007 19309.3 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 1417.1995 1399.7718 2746.3608 161.4417 -37.5788 -1044.7735 0.0000 6275.8693 0.0000 10918.2907 0.0000 10918.2907 10918.2907 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153687 DU 0 0.605179 DUDX -605.007 -605.007 1392.58 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1417.8357 1399.6911 2745.7678 161.6074 -37.5830 -1045.4760 0.0000 6275.7018 0.0000 10917.5448 0.0000 10917.5448 10917.5448 0.0000 LINE MINIMIZER BRACKET: DX 0.000465476 0.00107139 DU -0.140802 0.745981 DUDX -605.007 -0.0129916 1392.58 LINE MINIMIZER REDUCING GRADIENT FROM 636.082 TO 0.636082 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1461.0646 1427.3328 2797.1546 168.5561 -37.5112 -1057.0286 0.0000 6278.3052 0.0000 11037.8735 0.0000 11037.8735 11037.8735 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143251 DU 0 120.329 DUDX -636.082 -636.082 17399.4 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1419.3781 1400.3559 2745.6092 161.6301 -37.5763 -1047.4092 0.0000 6275.9444 0.0000 10917.9323 0.0000 10917.9323 10917.9323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143251 DU 0 0.387525 DUDX -636.082 -636.082 1176.84 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1418.3064 1399.8712 2745.5778 161.5983 -37.5807 -1046.1745 0.0000 6275.7865 0.0000 10917.3850 0.0000 10917.3850 10917.3850 0.0000 LINE MINIMIZER BRACKET: DX 0.000502532 0.000929979 DU -0.159785 0.547309 DUDX -636.082 0.111786 1176.84 LINE MINIMIZER REDUCING GRADIENT FROM 677.299 TO 0.677299 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1455.1245 1420.6108 2793.1575 168.6408 -37.4370 -1050.5683 0.0000 6278.4348 0.0000 11027.9630 0.0000 11027.9630 11027.9630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0133321 DU 0 110.578 DUDX -677.299 -677.299 17253.2 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1419.0948 1399.9560 2745.6588 161.7281 -37.5668 -1047.2257 0.0000 6276.0335 0.0000 10917.6788 0.0000 10917.6788 10917.6788 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133321 DU 0 0.293848 DUDX -677.299 -677.299 1118.16 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1418.5285 1399.8513 2745.4859 161.6322 -37.5754 -1046.5871 0.0000 6275.8792 0.0000 10917.2146 0.0000 10917.2146 10917.2146 0.0000 LINE MINIMIZER BRACKET: DX 0.000502939 0.000830272 DU -0.170341 0.464189 DUDX -677.299 -0.0329494 1118.16 LINE MINIMIZER REDUCING GRADIENT FROM 721.052 TO 0.721052 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1438.0363 1416.5735 2809.1789 163.7880 -37.3985 -1035.1587 0.0000 6278.6605 0.0000 11033.6800 0.0000 11033.6800 11033.6800 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116869 DU 0 116.465 DUDX -721.052 -721.052 20671.9 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1417.8553 1399.8260 2746.0893 161.2367 -37.5582 -1045.9736 0.0000 6276.1417 0.0000 10917.6173 0.0000 10917.6173 10917.6173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116869 DU 0 0.402637 DUDX -721.052 -721.052 1410.53 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 1418.2357 1399.8005 2745.5470 161.4833 -37.5696 -1046.3925 0.0000 6275.9677 0.0000 10917.0720 0.0000 10917.0720 10917.0720 0.0000 LINE MINIMIZER BRACKET: DX 0.000395414 0.000773273 DU -0.1426 0.545237 DUDX -721.052 -0.171786 1410.53 LINE MINIMIZER REDUCING GRADIENT FROM 638.78 TO 0.63878 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1445.4027 1413.5906 2786.3920 168.2658 -37.3898 -1044.6769 0.0000 6279.2630 0.0000 11010.8474 0.0000 11010.8474 11010.8474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0123898 DU 0 93.7754 DUDX -638.78 -638.78 15788.2 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1418.5204 1399.6619 2745.5643 161.6457 -37.5520 -1046.8276 0.0000 6276.2829 0.0000 10917.2957 0.0000 10917.2957 10917.2957 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00123898 DU 0 0.22363 DUDX -638.78 -638.78 999.901 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1418.2829 1399.7064 2745.4460 161.5330 -37.5628 -1046.5780 0.0000 6276.0902 0.0000 10916.9178 0.0000 10916.9178 10916.9178 0.0000 LINE MINIMIZER BRACKET: DX 0.000483011 0.000755972 DU -0.154283 0.377914 DUDX -638.78 -0.0597073 999.901 LINE MINIMIZER REDUCING GRADIENT FROM 700.614 TO 0.700614 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1450.4292 1418.7600 2785.1979 163.7466 -37.3987 -1057.7679 0.0000 6279.7568 0.0000 11002.7239 0.0000 11002.7239 11002.7239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110235 DU 0 85.8062 DUDX -700.614 -700.614 16292.2 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1419.3872 1400.2211 2745.3951 161.2316 -37.5468 -1048.0521 0.0000 6276.4421 0.0000 10917.0781 0.0000 10917.0781 10917.0781 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110235 DU 0 0.160331 DUDX -700.614 -700.614 991.789 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1418.6836 1399.8821 2745.3167 161.3941 -37.5562 -1047.1980 0.0000 6276.2355 0.0000 10916.7578 0.0000 10916.7578 10916.7578 0.0000 LINE MINIMIZER BRACKET: DX 0.000456425 0.000645929 DU -0.15992 0.32025 DUDX -700.614 -0.0910513 991.789 LINE MINIMIZER REDUCING GRADIENT FROM 687.254 TO 0.687254 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1429.7138 1414.9390 2780.2477 165.1510 -37.4229 -1039.5130 0.0000 6279.9532 0.0000 10993.0687 0.0000 10993.0687 10993.0687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0107447 DU 0 76.3109 DUDX -687.254 -687.254 14892.2 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1417.9034 1400.2002 2745.3510 161.3123 -37.5433 -1046.9604 0.0000 6276.5930 0.0000 10916.8562 0.0000 10916.8562 10916.8562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107447 DU 0 0.0984025 DUDX -687.254 -687.254 870.419 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1418.2881 1399.9900 2745.2370 161.3455 -37.5505 -1047.1079 0.0000 6276.3928 0.0000 10916.5949 0.0000 10916.5949 10916.5949 0.0000 LINE MINIMIZER BRACKET: DX 0.000474064 0.00060041 DU -0.162898 0.2613 DUDX -687.254 0.00277262 870.419 LINE MINIMIZER REDUCING GRADIENT FROM 743.712 TO 0.743712 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 1431.8182 1412.6005 2780.6107 164.3002 -37.4254 -1048.3090 0.0000 6280.2071 0.0000 10983.8023 0.0000 10983.8023 10983.8023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00940756 DU 0 67.2074 DUDX -743.712 -743.712 14927.9 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1418.0612 1400.1864 2745.4711 161.2405 -37.5384 -1047.5374 0.0000 6276.7617 0.0000 10916.6450 0.0000 10916.6450 10916.6450 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000940756 DU 0 0.0500635 DUDX -743.712 -743.712 849.313 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1418.1387 1400.0522 2745.2527 161.2853 -37.5449 -1047.3169 0.0000 6276.5646 0.0000 10916.4318 0.0000 10916.4318 10916.4318 0.0000 LINE MINIMIZER BRACKET: DX 0.000438968 0.000501788 DU -0.163147 0.21321 DUDX -743.712 0.205785 849.313 LINE MINIMIZER REDUCING GRADIENT FROM 865.549 TO 0.865549 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1437.3306 1415.6235 2777.8951 163.1090 -37.4664 -1055.5197 0.0000 6280.3121 0.0000 10981.2844 0.0000 10981.2844 10981.2844 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00780769 DU 0 64.8526 DUDX -865.549 -865.549 17453.4 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1418.6553 1400.7016 2745.0815 161.1138 -37.5374 -1048.4703 0.0000 6276.9274 0.0000 10916.4719 0.0000 10916.4719 10916.4719 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000780769 DU 0 0.0400959 DUDX -865.549 -865.549 968.602 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1418.3438 1400.3336 2745.0767 161.1945 -37.5414 -1047.8705 0.0000 6276.7355 0.0000 10916.2723 0.0000 10916.2723 10916.2723 0.0000 LINE MINIMIZER BRACKET: DX 0.00036852 0.00041225 DU -0.159524 0.19962 DUDX -865.549 -0.0801042 968.602 LINE MINIMIZER REDUCING GRADIENT FROM 822.7 TO 0.8227 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1431.0396 1411.1280 2767.8735 165.5139 -37.4869 -1051.2213 0.0000 6280.5499 0.0000 10967.3967 0.0000 10967.3967 10967.3967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00801396 DU 0 51.1244 DUDX -822.7 -822.7 13599.4 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1418.2681 1400.5151 2744.9998 161.3341 -37.5363 -1048.4975 0.0000 6277.1055 0.0000 10916.1888 0.0000 10916.1888 10916.1888 0.0000 LINE MINIMIZER BRACKET: DX 0.000801396 0.00721257 DU -0.0835011 51.2079 DUDX -822.7 614.539 13599.4 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1418.2639 1400.4130 2744.9689 161.2665 -37.5385 -1048.2374 0.0000 6276.9470 0.0000 10916.0835 0.0000 10916.0835 10916.0835 0.0000 LINE MINIMIZER BRACKET: DX 0.000458787 0.000342609 DU -0.188763 0.105262 DUDX -822.7 -0.0481747 614.539 LINE MINIMIZER REDUCING GRADIENT FROM 811.507 TO 0.811507 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1421.7122 1407.5245 2769.3164 163.7285 -37.5274 -1040.3307 0.0000 6280.9149 0.0000 10965.3385 0.0000 10965.3385 10965.3385 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00788717 DU 0 49.255 DUDX -811.507 -811.507 13293.8 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 1417.3941 1400.3077 2744.9701 161.2478 -37.5378 -1047.7142 0.0000 6277.3328 0.0000 10916.0006 0.0000 10916.0006 10916.0006 0.0000 LINE MINIMIZER BRACKET: DX 0.000788717 0.00709845 DU -0.0829119 49.338 DUDX -811.507 601.141 13293.8 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1417.7312 1400.3303 2744.9034 161.2485 -37.5381 -1047.9440 0.0000 6277.1683 0.0000 10915.8997 0.0000 10915.8997 10915.8997 0.0000 LINE MINIMIZER BRACKET: DX 0.000453056 0.000335661 DU -0.183827 0.100915 DUDX -811.507 0.0107539 601.141 LINE MINIMIZER REDUCING GRADIENT FROM 863.522 TO 0.863522 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1430.6945 1409.2970 2765.1552 164.5905 -37.5787 -1053.6799 0.0000 6281.2209 0.0000 10959.6993 0.0000 10959.6993 10959.6993 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00713208 DU 0 43.7997 DUDX -863.522 -863.522 13129.4 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1417.9622 1400.4567 2744.8298 161.3086 -37.5426 -1048.7931 0.0000 6277.5627 0.0000 10915.7845 0.0000 10915.7845 10915.7845 0.0000 LINE MINIMIZER BRACKET: DX 0.000713208 0.00641887 DU -0.115215 43.9149 DUDX -863.522 540.248 13129.4 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1417.8450 1400.3878 2744.8030 161.2783 -37.5408 -1048.4736 0.0000 6277.4106 0.0000 10915.7103 0.0000 10915.7103 10915.7103 0.0000 LINE MINIMIZER BRACKET: DX 0.00043869 0.000274518 DU -0.189373 0.0741585 DUDX -863.522 0.0492644 540.248 LINE MINIMIZER REDUCING GRADIENT FROM 780.261 TO 0.780261 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1437.9676 1409.8227 2764.7816 163.8945 -37.6010 -1060.3744 0.0000 6281.5670 0.0000 10960.0579 0.0000 10960.0579 10960.0579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00766565 DU 0 44.3476 DUDX -780.261 -780.261 12333.7 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1418.6509 1400.5174 2744.8580 161.2577 -37.5473 -1049.9358 0.0000 6277.8158 0.0000 10915.6167 0.0000 10915.6167 10915.6167 0.0000 LINE MINIMIZER BRACKET: DX 0.000766565 0.00689908 DU -0.093619 44.4412 DUDX -780.261 535.843 12333.7 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1418.2902 1400.4428 2744.7835 161.2585 -37.5447 -1049.3478 0.0000 6277.6506 0.0000 10915.5330 0.0000 10915.5330 10915.5330 0.0000 LINE MINIMIZER BRACKET: DX 0.000454425 0.00031214 DU -0.177259 0.0836403 DUDX -780.261 0.0687914 535.843 LINE MINIMIZER REDUCING GRADIENT FROM 646.709 TO 0.646709 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1415.3375 1408.1590 2770.6322 166.6580 -37.5539 -1029.9443 0.0000 6281.9820 0.0000 10975.2704 0.0000 10975.2704 10975.2704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0091171 DU 0 59.7374 DUDX -646.709 -646.709 13786.6 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1416.5234 1400.3222 2744.6353 161.4685 -37.5460 -1047.8797 0.0000 6278.0734 0.0000 10915.5971 0.0000 10915.5971 10915.5971 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00091171 DU 0 0.0640414 DUDX -646.709 -646.709 787.506 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 1417.4529 1400.3638 2744.6416 161.3441 -37.5453 -1048.6981 0.0000 6277.8410 0.0000 10915.4000 0.0000 10915.4000 10915.4000 0.0000 LINE MINIMIZER BRACKET: DX 0.000411193 0.000500517 DU -0.132998 0.197039 DUDX -646.709 -0.0880309 787.506 LINE MINIMIZER REDUCING GRADIENT FROM 622.484 TO 0.622484 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1439.3613 1406.9202 2774.8628 165.1209 -37.4994 -1052.8828 0.0000 6282.5916 0.0000 10978.4746 0.0000 10978.4746 10978.4746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00927135 DU 0 63.0746 DUDX -622.484 -622.484 14239.1 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1418.0380 1400.1509 2744.6485 161.4135 -37.5411 -1049.5050 0.0000 6278.3059 0.0000 10915.5106 0.0000 10915.5106 10915.5106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000927135 DU 0 0.110585 DUDX -622.484 -622.484 861.138 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1417.6552 1400.2510 2744.5630 161.3649 -37.5436 -1049.0473 0.0000 6278.0358 0.0000 10915.2790 0.0000 10915.2790 10915.2790 0.0000 LINE MINIMIZER BRACKET: DX 0.000389025 0.00053811 DU -0.121093 0.231678 DUDX -622.484 -0.0412598 861.138 LINE MINIMIZER REDUCING GRADIENT FROM 646.314 TO 0.646314 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1442.3206 1406.9550 2763.9998 162.8114 -37.5260 -1063.3573 0.0000 6282.9059 0.0000 10958.1094 0.0000 10958.1094 10958.1094 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00870305 DU 0 42.8304 DUDX -646.314 -646.314 10491.5 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1418.9309 1400.1809 2744.5551 161.2859 -37.5422 -1050.7233 0.0000 6278.5133 0.0000 10915.2005 0.0000 10915.2005 10915.2005 0.0000 LINE MINIMIZER BRACKET: DX 0.000870305 0.00783274 DU -0.0784155 42.9088 DUDX -646.314 466.193 10491.5 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1418.3643 1400.1903 2744.5056 161.3129 -37.5428 -1050.0278 0.0000 6278.3129 0.0000 10915.1155 0.0000 10915.1155 10915.1155 0.0000 LINE MINIMIZER BRACKET: DX 0.000505633 0.000364672 DU -0.163405 0.0849899 DUDX -646.314 -0.034786 466.193 LINE MINIMIZER REDUCING GRADIENT FROM 829.913 TO 0.829913 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1415.2176 1404.0972 2758.8293 162.3421 -37.5710 -1040.0912 0.0000 6283.1264 0.0000 10945.9503 0.0000 10945.9503 10945.9503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00656921 DU 0 30.8348 DUDX -829.913 -829.913 10246.5 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1417.3076 1399.9828 2744.3581 161.2388 -37.5460 -1049.1948 0.0000 6278.7851 0.0000 10914.9317 0.0000 10914.9317 10914.9317 0.0000 LINE MINIMIZER BRACKET: DX 0.000656921 0.00591229 DU -0.183873 31.0186 DUDX -829.913 270.349 10246.5 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1417.5520 1400.0215 2744.3620 161.2534 -37.5452 -1049.4027 0.0000 6278.6689 0.0000 10914.9099 0.0000 10914.9099 10914.9099 0.0000 LINE MINIMIZER BRACKET: DX 0.000495542 0.000161379 DU -0.205677 0.0218037 DUDX -829.913 -0.0923657 270.349 LINE MINIMIZER REDUCING GRADIENT FROM 1211.38 TO 1.21138 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 1419.8211 1401.1909 2756.0986 163.1238 -37.5693 -1046.4621 0.0000 6283.5402 0.0000 10939.7432 0.0000 10939.7432 10939.7432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044829 DU 0 24.8333 DUDX -1211.38 -1211.38 12302.4 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1417.1747 1399.6170 2744.2283 161.2890 -37.5481 -1049.2387 0.0000 6279.1468 0.0000 10914.6690 0.0000 10914.6690 10914.6690 0.0000 LINE MINIMIZER BRACKET: DX 0.00044829 0.00403461 DU -0.240891 25.0742 DUDX -1211.38 136.877 12302.4 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1417.2069 1399.6528 2744.2286 161.2839 -37.5478 -1049.2566 0.0000 6279.0982 0.0000 10914.6659 0.0000 10914.6659 10914.6659 0.0000 LINE MINIMIZER BRACKET: DX 0.000402786 4.55041e-05 DU -0.243975 0.0030843 DUDX -1211.38 -0.0105271 136.877 LINE MINIMIZER REDUCING GRADIENT FROM 1153.7 TO 1.1537 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1434.1751 1405.4968 2751.7886 164.2182 -37.5458 -1063.5041 0.0000 6284.1120 0.0000 10938.7408 0.0000 10938.7408 10938.7408 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00478557 DU 0 24.0749 DUDX -1153.7 -1153.7 11233.2 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1418.2762 1399.7988 2743.7613 161.4110 -37.5480 -1050.8804 0.0000 6279.5901 0.0000 10914.4090 0.0000 10914.4090 10914.4090 0.0000 LINE MINIMIZER BRACKET: DX 0.000478557 0.00430702 DU -0.256907 24.3318 DUDX -1153.7 80.2227 11233.2 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1418.1630 1399.7798 2743.7958 161.3967 -37.5480 -1050.7200 0.0000 6279.5408 0.0000 10914.4081 0.0000 10914.4081 10914.4081 0.0000 LINE MINIMIZER BRACKET: DX 0.000430702 4.78557e-05 DU -0.257803 0.000895196 DUDX -1153.7 -43.215 80.2227 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1418.2024 1399.7863 2743.7834 161.4016 -37.5480 -1050.7760 0.0000 6279.5580 0.0000 10914.4077 0.0000 10914.4077 10914.4077 0.0000 LINE MINIMIZER BRACKET: DX 1.66994e-05 3.11564e-05 DU -0.00035089 0.00124609 DUDX -43.215 -0.142293 80.2227 LINE MINIMIZER REDUCING GRADIENT FROM 1160.67 TO 1.16067 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1422.0902 1401.7311 2751.4994 161.0298 -37.5102 -1048.4478 0.0000 6284.5144 0.0000 10934.9068 0.0000 10934.9068 10934.9068 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00467072 DU 0 20.4991 DUDX -1160.67 -1160.67 9960.85 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1417.7351 1399.6092 2743.7029 161.2466 -37.5445 -1050.6927 0.0000 6280.0669 0.0000 10914.1234 0.0000 10914.1234 10914.1234 0.0000 LINE MINIMIZER BRACKET: DX 0.000488434 0.00418229 DU -0.284363 20.7835 DUDX -1160.67 -3.54866 9960.85 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1417.4964 1399.5282 2743.7981 161.1354 -37.5414 -1050.5919 0.0000 6280.5044 0.0000 10914.3292 0.0000 10914.3292 10914.3292 0.0000 LINE MINIMIZER BRACKET: DX 0.000488434 0.000418229 DU -0.284363 0.20586 DUDX -1160.67 -3.54866 988.143 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 1417.7045 1399.5982 2743.7056 161.2345 -37.5442 -1050.6839 0.0000 6280.1106 0.0000 10914.1253 0.0000 10914.1253 10914.1253 0.0000 LINE MINIMIZER BRACKET: DX 0.000488434 4.18229e-05 DU -0.284363 0.00193465 DUDX -1160.67 -3.54866 95.5818 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1417.7319 1399.6081 2743.7031 161.2454 -37.5445 -1050.6919 0.0000 6280.0712 0.0000 10914.1234 0.0000 10914.1234 10914.1234 0.0000 LINE MINIMIZER BRACKET: DX 0.000488434 4.18229e-06 DU -0.284363 8.79879e-06 DUDX -1160.67 -3.54866 6.36401 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1417.7341 1399.6089 2743.7030 161.2462 -37.5445 -1050.6925 0.0000 6280.0683 0.0000 10914.1234 0.0000 10914.1234 10914.1234 0.0000 LINE MINIMIZER BRACKET: DX 0.000488434 1.31283e-06 DU -0.284363 8.96633e-06 DUDX -1160.67 -3.54866 -0.437041 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1417.7351 1399.6092 2743.7029 161.2466 -37.5445 -1050.6927 0.0000 6280.0669 0.0000 10914.1234 0.0000 10914.1234 10914.1234 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1251.07 TO 1.25107 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1410.1299 1399.0804 2755.4513 161.7276 -37.5314 -1041.3437 0.0000 6284.8366 0.0000 10932.3508 0.0000 10932.3508 10932.3508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413418 DU 0 18.2274 DUDX -1251.07 -1251.07 10067.1 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1416.5260 1399.3483 2743.5959 161.1618 -37.5435 -1049.8359 0.0000 6280.5851 0.0000 10913.8377 0.0000 10913.8377 10913.8377 0.0000 LINE MINIMIZER BRACKET: DX 0.000456902 0.00367727 DU -0.285675 18.5131 DUDX -1251.07 0.476019 10067.1 LINE MINIMIZER REDUCING GRADIENT FROM 2320.12 TO 2.32012 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1422.8962 1398.0776 2743.4538 161.4161 -37.5525 -1057.7581 0.0000 6285.3671 0.0000 10915.9002 0.0000 10915.9002 10915.9002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268389 DU 0 2.06255 DUDX -2320.12 -2320.12 3855.99 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1418.3344 1398.5675 2742.7412 161.1570 -37.5479 -1052.9448 0.0000 6282.3616 0.0000 10912.6690 0.0000 10912.6690 10912.6690 0.0000 LINE MINIMIZER BRACKET: DX 0.00100805 0.00167584 DU -1.16874 3.23129 DUDX -2320.12 0.609064 3855.99 LINE MINIMIZER REDUCING GRADIENT FROM 4948.92 TO 4.94892 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1410.2604 1397.5076 2752.8025 161.7906 -37.5307 -1044.7359 0.0000 6287.1055 0.0000 10927.1999 0.0000 10927.1999 10927.1999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179718 DU 0 14.5309 DUDX -4948.92 -4948.92 21166.7 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1416.4355 1398.1628 2742.1576 161.0596 -37.5453 -1051.6970 0.0000 6283.2488 0.0000 10911.8220 0.0000 10911.8220 10911.8220 0.0000 LINE MINIMIZER BRACKET: DX 0.000341181 0.001456 DU -0.846928 15.3778 DUDX -4948.92 -13.6716 21166.7 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 1415.6775 1398.0192 2742.2636 161.0490 -37.5441 -1051.1209 0.0000 6283.6294 0.0000 10911.9736 0.0000 10911.9736 10911.9736 0.0000 LINE MINIMIZER BRACKET: DX 0.000341181 0.0001456 DU -0.846928 0.151578 DUDX -4948.92 -13.6716 2096.21 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1416.3583 1398.1477 2742.1587 161.0577 -37.5452 -1051.6405 0.0000 6283.2868 0.0000 10911.8233 0.0000 10911.8233 10911.8233 0.0000 LINE MINIMIZER BRACKET: DX 0.000341181 1.456e-05 DU -0.846928 0.00131392 DUDX -4948.92 -13.6716 197.219 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1416.4277 1398.1613 2742.1576 161.0594 -37.5453 -1051.6913 0.0000 6283.2526 0.0000 10911.8220 0.0000 10911.8220 10911.8220 0.0000 LINE MINIMIZER BRACKET: DX 1.456e-06 1.3104e-05 DU -2.43344e-05 0.00133826 DUDX -13.6716 7.41648 197.219 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1416.4289 1398.1615 2742.1576 161.0595 -37.5453 -1051.6922 0.0000 6283.2520 0.0000 10911.8220 0.0000 10911.8220 10911.8220 0.0000 LINE MINIMIZER BRACKET: DX 2.23758e-07 1.3104e-05 DU -1.50361e-05 0.00133826 DUDX 4.17563 7.41648 197.219 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1416.4277 1398.1613 2742.1576 161.0594 -37.5453 -1051.6913 0.0000 6283.2526 0.0000 10911.8220 0.0000 10911.8220 10911.8220 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3963.88 TO 3.96388 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1418.4665 1394.3909 2750.6757 160.9197 -37.5110 -1052.3174 0.0000 6288.0647 0.0000 10922.6892 0.0000 10922.6892 10922.6892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227602 DU 0 10.8672 DUDX -3963.88 -3963.88 13531.8 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1416.2774 1397.0401 2741.9902 160.8257 -37.5384 -1052.1257 0.0000 6284.3280 0.0000 10910.7974 0.0000 10910.7974 10910.7974 0.0000 LINE MINIMIZER BRACKET: DX 0.000516213 0.00175981 DU -1.02464 11.8919 DUDX -3963.88 -5.22065 13531.8 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1416.3085 1396.6935 2742.2138 160.7731 -37.5359 -1052.2345 0.0000 6284.6968 0.0000 10910.9153 0.0000 10910.9153 10910.9153 0.0000 LINE MINIMIZER BRACKET: DX 0.000516213 0.000175981 DU -1.02464 0.117926 DUDX -3963.88 -5.22065 1345.47 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1416.2786 1397.0046 2742.0061 160.8198 -37.5381 -1052.1375 0.0000 6284.3649 0.0000 10910.7985 0.0000 10910.7985 10910.7985 0.0000 LINE MINIMIZER BRACKET: DX 0.000516213 1.75981e-05 DU -1.02464 0.00109818 DUDX -3963.88 -5.22065 129.819 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1416.2775 1397.0366 2741.9917 160.8251 -37.5383 -1052.1269 0.0000 6284.3317 0.0000 10910.7974 0.0000 10910.7974 10910.7974 0.0000 LINE MINIMIZER BRACKET: DX 0.000516213 1.75981e-06 DU -1.02464 3.32445e-06 DUDX -3963.88 -5.22065 8.28308 LINE MINIMIZER REDUCING GRADIENT FROM 5561.91 TO 5.56191 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 1422.3867 1395.6080 2744.0889 161.6247 -37.5234 -1058.3264 0.0000 6289.2678 0.0000 10917.1263 0.0000 10917.1263 10917.1263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164505 DU 0 6.32897 DUDX -5561.91 -5561.91 13260.7 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1417.4401 1396.2508 2740.9085 160.8630 -37.5349 -1054.2532 0.0000 6285.7707 0.0000 10909.4449 0.0000 10909.4449 10909.4449 0.0000 LINE MINIMIZER BRACKET: DX 0.000486209 0.00115885 DU -1.35251 7.68148 DUDX -5561.91 -1.36678 13260.7 LINE MINIMIZER REDUCING GRADIENT FROM 5445.93 TO 5.44593 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1417.3117 1391.7321 2752.9387 161.6464 -37.5126 -1053.2209 0.0000 6290.9212 0.0000 10923.8166 0.0000 10923.8166 10923.8166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017086 DU 0 14.3717 DUDX -5445.93 -5445.93 22258.3 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1416.9649 1395.0588 2740.7344 160.7941 -37.5313 -1054.2572 0.0000 6286.7668 0.0000 10908.5306 0.0000 10908.5306 10908.5306 0.0000 LINE MINIMIZER BRACKET: DX 0.000335739 0.00137286 DU -0.914291 15.286 DUDX -5445.93 -0.0294669 22258.3 LINE MINIMIZER REDUCING GRADIENT FROM 4197.91 TO 4.19791 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1412.9845 1394.4185 2750.9264 161.4974 -37.5062 -1048.4750 0.0000 6292.0414 0.0000 10925.8869 0.0000 10925.8869 10925.8869 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224377 DU 0 17.3563 DUDX -4197.91 -4197.91 19694.9 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1415.5405 1394.5805 2740.1159 160.6986 -37.5277 -1053.3862 0.0000 6287.6793 0.0000 10907.7010 0.0000 10907.7010 10907.7010 0.0000 LINE MINIMIZER BRACKET: DX 0.000394659 0.00184911 DU -0.829584 18.1859 DUDX -4197.91 -5.31995 19694.9 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1414.9786 1394.4099 2740.1810 160.6860 -37.5259 -1052.9571 0.0000 6288.1092 0.0000 10907.8817 0.0000 10907.8817 10907.8817 0.0000 LINE MINIMIZER BRACKET: DX 0.000394659 0.000184911 DU -0.829584 0.180757 DUDX -4197.91 -5.31995 1960.51 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1415.4813 1394.5619 2740.1122 160.6964 -37.5275 -1053.3439 0.0000 6287.7223 0.0000 10907.7027 0.0000 10907.7027 10907.7027 0.0000 LINE MINIMIZER BRACKET: DX 0.000394659 1.84911e-05 DU -0.829584 0.00171974 DUDX -4197.91 -5.31995 191.229 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1415.5345 1394.5787 2740.1154 160.6984 -37.5277 -1053.3820 0.0000 6287.6837 0.0000 10907.7010 0.0000 10907.7010 10907.7010 0.0000 LINE MINIMIZER BRACKET: DX 0.000394659 1.84911e-06 DU -0.829584 3.19473e-05 DUDX -4197.91 -5.31995 14.3346 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1415.5398 1394.5803 2740.1158 160.6986 -37.5277 -1053.3857 0.0000 6287.6799 0.0000 10907.7010 0.0000 10907.7010 10907.7010 0.0000 LINE MINIMIZER BRACKET: DX 0.000394659 2.17665e-07 DU -0.829584 5.43446e-06 DUDX -4197.91 -5.31995 -3.00636 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 1415.5405 1394.5805 2740.1159 160.6986 -37.5277 -1053.3862 0.0000 6287.6793 0.0000 10907.7010 0.0000 10907.7010 10907.7010 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3625.86 TO 3.62586 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1426.5576 1392.4458 2755.0626 162.2128 -37.4965 -1061.3831 0.0000 6292.9904 0.0000 10930.3897 0.0000 10930.3897 10930.3897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00257881 DU 0 22.6887 DUDX -3625.86 -3625.86 21176.6 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1416.4518 1393.9228 2739.7317 160.6983 -37.5237 -1054.7021 0.0000 6288.4414 0.0000 10907.0201 0.0000 10907.0201 10907.0201 0.0000 LINE MINIMIZER BRACKET: DX 0.000376304 0.00220251 DU -0.680922 23.3696 DUDX -3625.86 6.5573 21176.6 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1416.3500 1393.9833 2739.7304 160.6949 -37.5241 -1054.5728 0.0000 6288.3650 0.0000 10907.0266 0.0000 10907.0266 10907.0266 0.0000 LINE MINIMIZER BRACKET: DX 3.76304e-05 0.00220251 DU -0.00657197 23.3696 DUDX -356.635 6.5573 21176.6 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1416.4415 1393.9288 2739.7312 160.6979 -37.5238 -1054.6892 0.0000 6288.4338 0.0000 10907.0201 0.0000 10907.0201 10907.0201 0.0000 LINE MINIMIZER BRACKET: DX 3.76304e-06 0.00220251 DU -2.70635e-05 23.3696 DUDX -29.7612 6.5573 21176.6 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1416.4493 1393.9242 2739.7315 160.6982 -37.5238 -1054.6991 0.0000 6288.4396 0.0000 10907.0200 0.0000 10907.0200 10907.0200 0.0000 LINE MINIMIZER BRACKET: DX 2.86571e-06 8.97338e-07 DU -3.81032e-05 1.10396e-05 DUDX -29.7612 -2.10318 6.5573 LINE MINIMIZER REDUCING GRADIENT FROM 2851.24 TO 2.85124 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1428.5150 1391.1963 2758.1164 162.7663 -37.4976 -1057.8406 0.0000 6293.8696 0.0000 10939.1255 0.0000 10939.1255 10939.1255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00327501 DU 0 32.1054 DUDX -2851.24 -2851.24 22431.2 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1417.0683 1393.2623 2739.3866 160.7085 -37.5213 -1055.4499 0.0000 6289.0406 0.0000 10906.4950 0.0000 10906.4950 10906.4950 0.0000 LINE MINIMIZER BRACKET: DX 0.000368957 0.00290605 DU -0.525035 32.6304 DUDX -2851.24 4.97097 22431.2 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1416.9979 1393.3245 2739.3934 160.7050 -37.5216 -1055.3795 0.0000 6288.9804 0.0000 10906.5001 0.0000 10906.5001 10906.5001 0.0000 LINE MINIMIZER BRACKET: DX 3.68957e-05 0.00290605 DU -0.0050899 32.6304 DUDX -280.583 4.97097 22431.2 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1417.0611 1393.2685 2739.3870 160.7082 -37.5214 -1055.4429 0.0000 6289.0346 0.0000 10906.4951 0.0000 10906.4951 10906.4951 0.0000 LINE MINIMIZER BRACKET: DX 3.68957e-06 0.00290605 DU -5.67502e-05 32.6304 DUDX -23.5837 4.97097 22431.2 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 1417.0674 1393.2631 2739.3866 160.7085 -37.5213 -1055.4491 0.0000 6289.0399 0.0000 10906.4950 0.0000 10906.4950 10906.4950 0.0000 LINE MINIMIZER BRACKET: DX 3.23898e-06 4.50583e-07 DU -6.18969e-05 5.14677e-06 DUDX -23.5837 1.48379 4.97097 LINE MINIMIZER REDUCING GRADIENT FROM 2394.94 TO 2.39494 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1409.7546 1390.8337 2757.6641 162.1875 -37.5121 -1039.1083 0.0000 6294.3580 0.0000 10938.1775 0.0000 10938.1775 10938.1775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00391665 DU 0 31.6825 DUDX -2394.94 -2394.94 18616.7 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1415.5441 1392.5982 2739.1460 160.6560 -37.5208 -1054.1022 0.0000 6289.6362 0.0000 10905.9574 0.0000 10905.9574 10905.9574 0.0000 LINE MINIMIZER BRACKET: DX 0.00044735 0.0034693 DU -0.537559 32.22 DUDX -2394.94 -7.96196 18616.7 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1414.4849 1392.1514 2739.3726 160.6545 -37.5203 -1052.9676 0.0000 6290.1007 0.0000 10906.2761 0.0000 10906.2761 10906.2761 0.0000 LINE MINIMIZER BRACKET: DX 0.00044735 0.00034693 DU -0.537559 0.318678 DUDX -2394.94 -7.96196 1845.45 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1415.4334 1392.5508 2739.1524 160.6543 -37.5208 -1053.9923 0.0000 6289.6826 0.0000 10905.9604 0.0000 10905.9604 10905.9604 0.0000 LINE MINIMIZER BRACKET: DX 0.00044735 3.4693e-05 DU -0.537559 0.00294083 DUDX -2394.94 -7.96196 177.291 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1415.5330 1392.5935 2739.1464 160.6558 -37.5208 -1054.0913 0.0000 6289.6409 0.0000 10905.9574 0.0000 10905.9574 10905.9574 0.0000 LINE MINIMIZER BRACKET: DX 3.4693e-06 3.12237e-05 DU -9.23691e-06 0.00295007 DUDX -7.96196 10.5625 177.291 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1415.5374 1392.5954 2739.1462 160.6558 -37.5208 -1054.0957 0.0000 6289.6390 0.0000 10905.9574 0.0000 10905.9574 10905.9574 0.0000 LINE MINIMIZER BRACKET: DX 1.38543e-06 3.12237e-05 DU -7.71545e-06 0.00295007 DUDX 3.16492 10.5625 177.291 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1415.5330 1392.5935 2739.1464 160.6558 -37.5208 -1054.0913 0.0000 6289.6409 0.0000 10905.9574 0.0000 10905.9574 10905.9574 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2611.72 TO 2.61172 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1428.3754 1389.1326 2754.2986 161.8395 -37.4984 -1059.2643 0.0000 6295.1892 0.0000 10932.0726 0.0000 10932.0726 10932.0726 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356762 DU 0 26.1151 DUDX -2611.72 -2611.72 17190.2 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1416.3671 1391.6422 2739.0479 160.5858 -37.5185 -1055.1339 0.0000 6290.3577 0.0000 10905.3484 0.0000 10905.3484 10905.3484 0.0000 LINE MINIMIZER BRACKET: DX 0.000469082 0.00309854 DU -0.609065 26.7242 DUDX -2611.72 13.6235 17190.2 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 1416.2721 1391.7305 2739.0290 160.5897 -37.5187 -1055.0346 0.0000 6290.2858 0.0000 10905.3539 0.0000 10905.3539 10905.3539 0.0000 LINE MINIMIZER BRACKET: DX 4.69082e-05 0.00309854 DU -0.00549001 26.7242 DUDX -248.6 13.6235 17190.2 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1416.3575 1391.6509 2739.0457 160.5862 -37.5185 -1055.1240 0.0000 6290.3505 0.0000 10905.3484 0.0000 10905.3484 10905.3484 0.0000 LINE MINIMIZER BRACKET: DX 4.22174e-05 4.69082e-06 DU -0.00550611 1.60931e-05 DUDX -248.6 -12.5957 13.6235 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1416.3613 1391.6475 2739.0466 160.5861 -37.5185 -1055.1279 0.0000 6290.3533 0.0000 10905.3483 0.0000 10905.3483 10905.3483 0.0000 LINE MINIMIZER BRACKET: DX 1.84333e-06 2.84749e-06 DU -3.38551e-05 4.99482e-05 DUDX -12.5957 -2.29231 13.6235 LINE MINIMIZER REDUCING GRADIENT FROM 2327.16 TO 2.32716 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1421.7425 1394.1559 2760.2834 164.0969 -37.5181 -1053.9893 0.0000 6295.9980 0.0000 10944.7693 0.0000 10944.7693 10944.7693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397036 DU 0 39.4209 DUDX -2327.16 -2327.16 22229.5 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1416.2384 1391.5125 2738.5102 160.6683 -37.5189 -1055.4091 0.0000 6290.9075 0.0000 10904.9089 0.0000 10904.9089 10904.9089 0.0000 LINE MINIMIZER BRACKET: DX 0.000397036 0.00357332 DU -0.439401 39.8603 DUDX -2327.16 114.444 22229.5 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1416.2441 1391.5221 2738.5374 160.6574 -37.5189 -1055.3849 0.0000 6290.8520 0.0000 10904.9092 0.0000 10904.9092 10904.9092 0.0000 LINE MINIMIZER BRACKET: DX 3.97036e-05 0.00357332 DU -0.000324439 39.8603 DUDX -129.898 114.444 22229.5 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1416.2409 1391.5169 2738.5221 160.6632 -37.5189 -1055.3979 0.0000 6290.8816 0.0000 10904.9079 0.0000 10904.9079 10904.9079 0.0000 LINE MINIMIZER BRACKET: DX 2.11748e-05 1.85288e-05 DU -0.00138166 0.00105722 DUDX -129.898 0.410354 114.444 LINE MINIMIZER REDUCING GRADIENT FROM 1820.96 TO 1.82096 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1421.2037 1389.7740 2763.1551 162.2642 -37.5289 -1050.7902 0.0000 6296.5435 0.0000 10944.6215 0.0000 10944.6215 10944.6215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0050125 DU 0 39.7136 DUDX -1820.96 -1820.96 17660 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1415.8869 1390.8887 2738.4643 160.5793 -37.5203 -1055.2525 0.0000 6291.4373 0.0000 10904.4836 0.0000 10904.4836 10904.4836 0.0000 LINE MINIMIZER BRACKET: DX 0.00050125 0.00451125 DU -0.424217 40.1378 DUDX -1820.96 128.34 17660 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1415.9138 1390.9470 2738.4448 160.5853 -37.5202 -1055.2702 0.0000 6291.3816 0.0000 10904.4821 0.0000 10904.4821 10904.4821 0.0000 LINE MINIMIZER BRACKET: DX 0.000451125 5.0125e-05 DU -0.425764 0.00154627 DUDX -1820.96 -66.5957 128.34 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 1415.9044 1390.9270 2738.4508 160.5832 -37.5203 -1055.2643 0.0000 6291.4006 0.0000 10904.4815 0.0000 10904.4815 10904.4815 0.0000 LINE MINIMIZER BRACKET: DX 1.71284e-05 3.29966e-05 DU -0.000588023 0.00213429 DUDX -66.5957 0.0162347 128.34 LINE MINIMIZER REDUCING GRADIENT FROM 1893.7 TO 1.8937 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1418.9171 1390.2779 2767.5934 162.7884 -37.5491 -1050.9545 0.0000 6297.0052 0.0000 10948.0785 0.0000 10948.0785 10948.0785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00482076 DU 0 43.5969 DUDX -1893.7 -1893.7 19893 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1415.3852 1390.4031 2738.4651 160.5432 -37.5236 -1055.1246 0.0000 6291.9503 0.0000 10904.0986 0.0000 10904.0986 10904.0986 0.0000 LINE MINIMIZER BRACKET: DX 0.000482076 0.00433868 DU -0.382891 43.9798 DUDX -1893.7 304.739 19893 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1415.4463 1390.4696 2738.4243 160.5452 -37.5232 -1055.1478 0.0000 6291.8740 0.0000 10904.0884 0.0000 10904.0884 10904.0884 0.0000 LINE MINIMIZER BRACKET: DX 0.000415238 6.68371e-05 DU -0.393094 0.0102022 DUDX -1893.7 0.0910815 304.739 LINE MINIMIZER REDUCING GRADIENT FROM 1715.36 TO 1.71536 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1429.6783 1393.9791 2774.2538 163.1982 -37.5548 -1061.7466 0.0000 6297.7508 0.0000 10959.5589 0.0000 10959.5589 10959.5589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00538008 DU 0 55.4704 DUDX -1715.36 -1715.36 22304.4 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1416.0843 1390.3066 2737.9923 160.4753 -37.5268 -1055.9698 0.0000 6292.4505 0.0000 10903.8123 0.0000 10903.8123 10903.8123 0.0000 LINE MINIMIZER BRACKET: DX 0.000538008 0.00484207 DU -0.276106 55.7465 DUDX -1715.36 689.479 22304.4 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1415.8835 1390.3416 2738.0250 160.4877 -37.5258 -1055.7379 0.0000 6292.2850 0.0000 10903.7592 0.0000 10903.7592 10903.7592 0.0000 LINE MINIMIZER BRACKET: DX 0.000383792 0.000154216 DU -0.329243 0.0531366 DUDX -1715.36 -0.173908 689.479 LINE MINIMIZER REDUCING GRADIENT FROM 1815.22 TO 1.81522 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1425.6764 1389.0232 2767.7467 164.0570 -37.5335 -1057.2146 0.0000 6298.4305 0.0000 10950.1857 0.0000 10950.1857 10950.1857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00516411 DU 0 46.4265 DUDX -1815.22 -1815.22 19701.7 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1415.9683 1389.6748 2737.8493 160.5647 -37.5271 -1056.0351 0.0000 6292.8879 0.0000 10903.3829 0.0000 10903.3829 10903.3829 0.0000 LINE MINIMIZER BRACKET: DX 0.000516411 0.0046477 DU -0.376247 46.8028 DUDX -1815.22 357.56 19701.7 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1415.9407 1389.7764 2737.8297 160.5477 -37.5269 -1055.9884 0.0000 6292.7885 0.0000 10903.3677 0.0000 10903.3677 10903.3677 0.0000 LINE MINIMIZER BRACKET: DX 0.000431409 8.50019e-05 DU -0.391466 0.0152185 DUDX -1815.22 0.101552 357.56 LINE MINIMIZER REDUCING GRADIENT FROM 1817.24 TO 1.81724 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 1413.9314 1388.6963 2770.2525 162.2603 -37.5767 -1042.5518 0.0000 6298.9374 0.0000 10953.9494 0.0000 10953.9494 10953.9494 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00524193 DU 0 50.5817 DUDX -1817.24 -1817.24 21116.7 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1414.8775 1389.1606 2737.7018 160.4090 -37.5325 -1054.9921 0.0000 6293.3909 0.0000 10903.0153 0.0000 10903.0153 10903.0153 0.0000 LINE MINIMIZER BRACKET: DX 0.000524193 0.00471774 DU -0.352404 50.9341 DUDX -1817.24 473.069 21116.7 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1415.0814 1389.2785 2737.6670 160.4320 -37.5313 -1055.2040 0.0000 6293.2663 0.0000 10902.9897 0.0000 10902.9897 10902.9897 0.0000 LINE MINIMIZER BRACKET: DX 0.000415938 0.000108255 DU -0.377993 0.0255891 DUDX -1817.24 -0.0946895 473.069 LINE MINIMIZER REDUCING GRADIENT FROM 1749.18 TO 1.74918 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1431.4461 1386.0242 2767.6276 160.8434 -37.5822 -1058.3841 0.0000 6299.6137 0.0000 10949.5887 0.0000 10949.5887 10949.5887 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00541037 DU 0 46.599 DUDX -1749.18 -1749.18 18936.5 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1415.7447 1388.4792 2737.8047 160.1854 -37.5370 -1055.9597 0.0000 6293.8883 0.0000 10902.6056 0.0000 10902.6056 10902.6056 0.0000 LINE MINIMIZER BRACKET: DX 0.000541037 0.00486933 DU -0.384155 46.9831 DUDX -1749.18 328.887 18936.5 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1415.6254 1388.5987 2737.7404 160.2202 -37.5361 -1055.8467 0.0000 6293.7896 0.0000 10902.5915 0.0000 10902.5915 10902.5915 0.0000 LINE MINIMIZER BRACKET: DX 0.0004554 8.56369e-05 DU -0.398251 0.0140964 DUDX -1749.18 0.0691418 328.887 LINE MINIMIZER REDUCING GRADIENT FROM 1833.32 TO 1.83332 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1422.6502 1391.3773 2755.1257 164.5688 -37.5894 -1053.2537 0.0000 6300.1576 0.0000 10943.0365 0.0000 10943.0365 10943.0365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0051655 DU 0 40.445 DUDX -1833.32 -1833.32 17533.1 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1415.5253 1388.4470 2737.0489 160.3911 -37.5420 -1056.1422 0.0000 6294.4135 0.0000 10902.1416 0.0000 10902.1416 10902.1416 0.0000 LINE MINIMIZER BRACKET: DX 0.00051655 0.00464895 DU -0.449819 40.8948 DUDX -1833.32 92.1653 17533.1 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1415.5274 1388.4579 2737.0938 160.3714 -37.5415 -1056.1182 0.0000 6294.3510 0.0000 10902.1419 0.0000 10902.1419 10902.1419 0.0000 LINE MINIMIZER BRACKET: DX 5.1655e-05 0.00464895 DU -0.000204469 40.8948 DUDX -100.505 92.1653 17533.1 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1415.5261 1388.4521 2737.0698 160.3816 -37.5418 -1056.1308 0.0000 6294.3836 0.0000 10902.1405 0.0000 10902.1405 10902.1405 0.0000 LINE MINIMIZER BRACKET: DX 2.68911e-05 2.47639e-05 DU -0.00133722 0.00113275 DUDX -100.505 -0.206206 92.1653 LINE MINIMIZER REDUCING GRADIENT FROM 2141.13 TO 2.14113 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 1418.2287 1385.9511 2756.2525 161.1610 -37.5531 -1046.6151 0.0000 6300.7968 0.0000 10938.2219 0.0000 10938.2219 10938.2219 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443573 DU 0 36.0814 DUDX -2141.13 -2141.13 18441.6 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1415.0175 1387.7385 2736.9674 160.2300 -37.5436 -1055.8035 0.0000 6295.0380 0.0000 10901.6443 0.0000 10901.6443 10901.6443 0.0000 LINE MINIMIZER BRACKET: DX 0.000462148 0.00397358 DU -0.496196 36.5776 DUDX -2141.13 -5.85495 18441.6 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1414.7263 1387.2091 2737.2711 160.1432 -37.5450 -1055.4009 0.0000 6295.6033 0.0000 10902.0071 0.0000 10902.0071 10902.0071 0.0000 LINE MINIMIZER BRACKET: DX 0.000462148 0.000397358 DU -0.496196 0.362735 DUDX -2141.13 -5.85495 1831.85 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1414.9823 1387.6821 2736.9815 160.2195 -37.5437 -1055.7683 0.0000 6295.0944 0.0000 10901.6477 0.0000 10901.6477 10901.6477 0.0000 LINE MINIMIZER BRACKET: DX 0.000462148 3.97358e-05 DU -0.496196 0.00339967 DUDX -2141.13 -5.85495 177.844 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1415.0139 1387.7329 2736.9687 160.2289 -37.5436 -1055.8000 0.0000 6295.0437 0.0000 10901.6443 0.0000 10901.6443 10901.6443 0.0000 LINE MINIMIZER BRACKET: DX 0.000462148 3.97358e-06 DU -0.496196 6.89116e-06 DUDX -2141.13 -5.85495 12.5143 LINE MINIMIZER REDUCING GRADIENT FROM 2239.1 TO 2.2391 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1416.0763 1387.3894 2756.6457 161.4922 -37.5595 -1043.3141 0.0000 6301.4849 0.0000 10942.2149 0.0000 10942.2149 10942.2149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421878 DU 0 40.5706 DUDX -2239.1 -2239.1 21480.9 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1414.2544 1387.2480 2736.7638 160.1347 -37.5458 -1055.3298 0.0000 6295.6742 0.0000 10901.1995 0.0000 10901.1995 10901.1995 0.0000 LINE MINIMIZER BRACKET: DX 0.000421878 0.0037969 DU -0.444797 41.0154 DUDX -2239.1 130.632 21480.9 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1414.3218 1387.2920 2736.7625 160.1419 -37.5456 -1055.3845 0.0000 6295.6110 0.0000 10901.1990 0.0000 10901.1990 10901.1990 0.0000 LINE MINIMIZER BRACKET: DX 0.00037969 4.21878e-05 DU -0.445297 0.00049991 DUDX -2239.1 -106.383 130.632 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1414.2912 1387.2721 2736.7625 160.1386 -37.5457 -1055.3601 0.0000 6295.6395 0.0000 10901.1980 0.0000 10901.1980 10901.1980 0.0000 LINE MINIMIZER BRACKET: DX 1.89798e-05 2.3208e-05 DU -0.00102381 0.00152372 DUDX -106.383 0.246059 130.632 LINE MINIMIZER REDUCING GRADIENT FROM 1709.16 TO 1.70916 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1440.9493 1386.4129 2763.2426 163.1614 -37.5541 -1066.3445 0.0000 6302.2149 0.0000 10952.0826 0.0000 10952.0826 10952.0826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0054446 DU 0 50.8846 DUDX -1709.16 -1709.16 20330.6 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 1415.8580 1386.7113 2736.6000 160.1485 -37.5472 -1057.1813 0.0000 6296.2836 0.0000 10900.8728 0.0000 10900.8728 10900.8728 0.0000 LINE MINIMIZER BRACKET: DX 0.00054446 0.00490014 DU -0.325234 51.2098 DUDX -1709.16 513.713 20330.6 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1415.4741 1386.8316 2736.5819 160.1404 -37.5469 -1056.7750 0.0000 6296.1344 0.0000 10900.8404 0.0000 10900.8404 10900.8404 0.0000 LINE MINIMIZER BRACKET: DX 0.000418591 0.000125868 DU -0.357571 0.0323375 DUDX -1709.16 0.201401 513.713 LINE MINIMIZER REDUCING GRADIENT FROM 1343.58 TO 1.34358 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1408.4541 1385.2082 2768.0202 161.8459 -37.5555 -1030.6892 0.0000 6302.4914 0.0000 10957.7751 0.0000 10957.7751 10957.7751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00669527 DU 0 56.9347 DUDX -1343.58 -1343.58 18390.7 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1413.6638 1386.2222 2736.4158 159.9910 -37.5483 -1054.9036 0.0000 6296.7568 0.0000 10900.5976 0.0000 10900.5976 10900.5976 0.0000 LINE MINIMIZER BRACKET: DX 0.000669527 0.00602574 DU -0.242884 57.1776 DUDX -1343.58 618.53 18390.7 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1414.2077 1386.4035 2736.3888 160.0304 -37.5479 -1055.5105 0.0000 6296.5603 0.0000 10900.5323 0.0000 10900.5323 10900.5323 0.0000 LINE MINIMIZER BRACKET: DX 0.00045852 0.000211007 DU -0.308134 0.0652501 DUDX -1343.58 -0.174091 618.53 LINE MINIMIZER REDUCING GRADIENT FROM 1625.93 TO 1.62593 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1424.0206 1382.3463 2763.4662 162.7245 -37.5239 -1055.1770 0.0000 6302.9063 0.0000 10942.7630 0.0000 10942.7630 10942.7630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0054098 DU 0 42.2307 DUDX -1625.93 -1625.93 17164.3 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1414.4131 1385.5662 2736.4064 160.0124 -37.5461 -1055.8679 0.0000 6297.1820 0.0000 10900.1661 0.0000 10900.1661 10900.1661 0.0000 LINE MINIMIZER BRACKET: DX 0.00054098 0.00486882 DU -0.36623 42.5969 DUDX -1625.93 271.46 17164.3 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1414.3731 1385.6801 2736.3668 160.0111 -37.5464 -1055.8221 0.0000 6297.0929 0.0000 10900.1556 0.0000 10900.1556 10900.1556 0.0000 LINE MINIMIZER BRACKET: DX 0.000463561 7.74193e-05 DU -0.376744 0.0105138 DUDX -1625.93 0.108257 271.46 LINE MINIMIZER REDUCING GRADIENT FROM 1830.48 TO 1.83048 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1429.1452 1388.6257 2759.1063 160.4883 -37.5380 -1065.5122 0.0000 6303.4090 0.0000 10937.7242 0.0000 10937.7242 10937.7242 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00477073 DU 0 37.5687 DUDX -1830.48 -1830.48 17594.8 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1415.1338 1385.5394 2736.0390 159.8123 -37.5462 -1056.9450 0.0000 6297.7116 0.0000 10899.7450 0.0000 10899.7450 10899.7450 0.0000 LINE MINIMIZER BRACKET: DX 0.000477073 0.00429366 DU -0.410603 37.9793 DUDX -1830.48 109.327 17594.8 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 1415.0506 1385.5491 2736.0458 159.8298 -37.5462 -1056.8343 0.0000 6297.6496 0.0000 10899.7444 0.0000 10899.7444 10899.7444 0.0000 LINE MINIMIZER BRACKET: DX 0.000429366 4.77073e-05 DU -0.411175 0.000571789 DUDX -1830.48 -84.6819 109.327 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1415.0868 1385.5448 2736.0421 159.8221 -37.5462 -1056.8828 0.0000 6297.6767 0.0000 10899.7435 0.0000 10899.7435 10899.7435 0.0000 LINE MINIMIZER BRACKET: DX 2.08961e-05 2.68112e-05 DU -0.000910515 0.0014823 DUDX -84.6819 0.294572 109.327 LINE MINIMIZER REDUCING GRADIENT FROM 1837.16 TO 1.83716 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1412.7296 1382.0865 2773.5388 162.6580 -37.5279 -1046.4395 0.0000 6304.0392 0.0000 10951.0847 0.0000 10951.0847 10951.0847 0.0000 LINE MINIMIZER BRACKET: DX 0 0.004806 DU 0 51.3412 DUDX -1837.16 -1837.16 23009.4 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1414.0134 1384.7438 2736.1761 159.7809 -37.5450 -1056.0008 0.0000 6298.2997 0.0000 10899.4680 0.0000 10899.4680 10899.4680 0.0000 LINE MINIMIZER BRACKET: DX 0.0004806 0.0043254 DU -0.275455 51.6167 DUDX -1837.16 690.193 23009.4 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1414.2882 1384.9525 2736.0583 159.7850 -37.5453 -1056.2453 0.0000 6298.1292 0.0000 10899.4227 0.0000 10899.4227 10899.4227 0.0000 LINE MINIMIZER BRACKET: DX 0.000349318 0.000131281 DU -0.320784 0.0453285 DUDX -1837.16 0.182053 690.193 LINE MINIMIZER REDUCING GRADIENT FROM 1463.76 TO 1.46376 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1415.8709 1385.6747 2773.8873 161.3431 -37.5416 -1046.9452 0.0000 6304.3920 0.0000 10956.6812 0.0000 10956.6812 10956.6812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00601911 DU 0 57.2585 DUDX -1463.76 -1463.76 20492.8 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1413.5139 1384.5809 2735.8886 159.6097 -37.5456 -1055.5862 0.0000 6298.7414 0.0000 10899.2027 0.0000 10899.2027 10899.2027 0.0000 LINE MINIMIZER BRACKET: DX 0.000601911 0.0054172 DU -0.220017 57.4785 DUDX -1463.76 732.731 20492.8 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1413.7492 1384.6939 2735.8475 159.6599 -37.5455 -1055.8127 0.0000 6298.5369 0.0000 10899.1291 0.0000 10899.1291 10899.1291 0.0000 LINE MINIMIZER BRACKET: DX 0.000401122 0.00020079 DU -0.293556 0.0735389 DUDX -1463.76 0.0152571 732.731 LINE MINIMIZER REDUCING GRADIENT FROM 1591.63 TO 1.59163 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1429.8161 1387.2315 2758.9726 160.2285 -37.5337 -1063.3527 0.0000 6304.6336 0.0000 10939.9959 0.0000 10939.9959 10939.9959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00544716 DU 0 40.8668 DUDX -1591.63 -1591.63 16543.7 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1414.4876 1384.4908 2735.6844 159.4649 -37.5450 -1056.9557 0.0000 6299.1326 0.0000 10898.7596 0.0000 10898.7596 10898.7596 0.0000 LINE MINIMIZER BRACKET: DX 0.000544716 0.00490245 DU -0.369519 41.2363 DUDX -1591.63 234.663 16543.7 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 1414.3819 1384.5113 2735.6743 159.4868 -37.5451 -1056.8137 0.0000 6299.0559 0.0000 10898.7514 0.0000 10898.7514 10898.7514 0.0000 LINE MINIMIZER BRACKET: DX 0.000474716 7.00001e-05 DU -0.377722 0.00820308 DUDX -1591.63 0.0798008 234.663 LINE MINIMIZER REDUCING GRADIENT FROM 1740.93 TO 1.74093 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1420.6036 1383.3548 2755.7805 162.8220 -37.5192 -1055.6054 0.0000 6305.1815 0.0000 10934.6178 0.0000 10934.6178 10934.6178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00490017 DU 0 35.8664 DUDX -1740.93 -1740.93 16383.2 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1414.3735 1383.9788 2735.3703 159.5931 -37.5432 -1057.0854 0.0000 6299.6551 0.0000 10898.3423 0.0000 10898.3423 10898.3423 0.0000 LINE MINIMIZER BRACKET: DX 0.000490017 0.00441015 DU -0.409102 36.2755 DUDX -1740.93 71.0937 16383.2 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1414.3681 1384.0279 2735.3775 159.5802 -37.5434 -1057.0621 0.0000 6299.5950 0.0000 10898.3433 0.0000 10898.3433 10898.3433 0.0000 LINE MINIMIZER BRACKET: DX 4.90017e-05 0.00441015 DU -0.00095306 36.2755 DUDX -110.106 71.0937 16383.2 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1414.3712 1383.9980 2735.3725 159.5880 -37.5433 -1057.0763 0.0000 6299.6315 0.0000 10898.3416 0.0000 10898.3416 10898.3416 0.0000 LINE MINIMIZER BRACKET: DX 2.97639e-05 1.92378e-05 DU -0.00163718 0.000684115 DUDX -110.106 -0.0442558 71.0937 LINE MINIMIZER REDUCING GRADIENT FROM 1857.72 TO 1.85772 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1410.3612 1385.4776 2758.8576 159.1665 -37.5419 -1042.7276 0.0000 6305.6876 0.0000 10939.2811 0.0000 10939.2811 10939.2811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00454124 DU 0 40.9395 DUDX -1857.72 -1857.72 19918.7 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1413.1032 1383.6634 2735.2781 159.2888 -37.5438 -1056.0230 0.0000 6300.2237 0.0000 10897.9905 0.0000 10897.9905 10897.9905 0.0000 LINE MINIMIZER BRACKET: DX 0.000454124 0.00408711 DU -0.351156 41.2906 DUDX -1857.72 311.497 19918.7 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1413.2734 1383.7049 2735.2583 159.3283 -37.5437 -1056.1794 0.0000 6300.1385 0.0000 10897.9803 0.0000 10897.9803 10897.9803 0.0000 LINE MINIMIZER BRACKET: DX 0.000388921 6.52026e-05 DU -0.36132 0.0101635 DUDX -1857.72 -0.077699 311.497 LINE MINIMIZER REDUCING GRADIENT FROM 1142.22 TO 1.14222 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1443.4466 1384.5724 2771.4522 165.2656 -37.5166 -1071.4513 0.0000 6306.3309 0.0000 10962.0999 0.0000 10962.0999 10962.0999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00718878 DU 0 64.1195 DUDX -1142.22 -1142.22 18854.2 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1415.1516 1383.2495 2735.1209 159.5396 -37.5417 -1058.3739 0.0000 6300.7447 0.0000 10897.8908 0.0000 10897.8908 10897.8908 0.0000 LINE MINIMIZER BRACKET: DX 0.000718878 0.00646991 DU -0.0895395 64.2091 DUDX -1142.22 891.827 18854.2 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 1414.2966 1383.4346 2735.0768 159.4364 -37.5426 -1057.4301 0.0000 6300.4784 0.0000 10897.7500 0.0000 10897.7500 10897.7500 0.0000 LINE MINIMIZER BRACKET: DX 0.000403487 0.000315391 DU -0.230289 0.14075 DUDX -1142.22 0.370647 891.827 LINE MINIMIZER REDUCING GRADIENT FROM 904.008 TO 0.904008 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1414.6564 1389.0542 2771.1710 160.1036 -37.5088 -1039.5672 0.0000 6306.5268 0.0000 10964.4361 0.0000 10964.4361 10964.4361 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00869835 DU 0 66.686 DUDX -904.008 -904.008 16301.1 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1413.0458 1383.4203 2734.9751 159.1218 -37.5398 -1056.3902 0.0000 6301.0704 0.0000 10897.7034 0.0000 10897.7034 10897.7034 0.0000 LINE MINIMIZER BRACKET: DX 0.000869835 0.00782852 DU -0.0466558 66.7327 DUDX -904.008 797.61 16301.1 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1413.5963 1383.4110 2734.9210 159.2587 -37.5412 -1056.8976 0.0000 6300.7927 0.0000 10897.5410 0.0000 10897.5410 10897.5410 0.0000 LINE MINIMIZER BRACKET: DX 0.000462322 0.000407513 DU -0.209058 0.162402 DUDX -904.008 -0.217654 797.61 LINE MINIMIZER REDUCING GRADIENT FROM 1000.09 TO 1.00009 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1428.9617 1380.5151 2769.0345 164.7215 -37.4885 -1048.7164 0.0000 6306.9004 0.0000 10963.9281 0.0000 10963.9281 10963.9281 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00763347 DU 0 66.3871 DUDX -1000.09 -1000.09 18369.1 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1413.7765 1382.4824 2734.9140 159.4715 -37.5365 -1056.9802 0.0000 6301.3911 0.0000 10897.5187 0.0000 10897.5187 10897.5187 0.0000 LINE MINIMIZER BRACKET: DX 0.000763347 0.00687012 DU -0.0222277 66.4093 DUDX -1000.09 941.922 18369.1 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1413.6516 1382.9151 2734.8214 159.3589 -37.5388 -1056.9644 0.0000 6301.1005 0.0000 10897.3444 0.0000 10897.3444 10897.3444 0.0000 LINE MINIMIZER BRACKET: DX 0.000393119 0.000370228 DU -0.196585 0.174357 DUDX -1000.09 0.0240334 941.922 LINE MINIMIZER REDUCING GRADIENT FROM 826.113 TO 0.826113 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1427.2346 1383.5895 2778.2686 163.2306 -37.5266 -1057.0708 0.0000 6306.8131 0.0000 10964.5390 0.0000 10964.5390 10964.5390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00879941 DU 0 67.1947 DUDX -826.113 -826.113 16050 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1414.1269 1382.4231 2734.8824 159.3352 -37.5381 -1057.5252 0.0000 6301.6609 0.0000 10897.3652 0.0000 10897.3652 10897.3652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000879941 DU 0 0.0207849 DUDX -826.113 -826.113 873.086 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1413.8581 1382.6604 2734.7315 159.3359 -37.5385 -1057.2524 0.0000 6301.3726 0.0000 10897.1677 0.0000 10897.1677 10897.1677 0.0000 LINE MINIMIZER BRACKET: DX 0.00042774 0.000452201 DU -0.176657 0.197442 DUDX -826.113 0.0799085 873.086 LINE MINIMIZER REDUCING GRADIENT FROM 897.127 TO 0.897127 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 1420.2472 1384.3563 2765.5779 161.1835 -37.5151 -1056.8321 0.0000 6306.7730 0.0000 10943.7907 0.0000 10943.7907 10943.7907 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00765635 DU 0 46.6229 DUDX -897.127 -897.127 13016.6 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1413.6429 1382.3250 2734.7404 159.2516 -37.5367 -1057.3066 0.0000 6301.9024 0.0000 10897.0189 0.0000 10897.0189 10897.0189 0.0000 LINE MINIMIZER BRACKET: DX 0.000765635 0.00689072 DU -0.148813 46.7718 DUDX -897.127 508.105 13016.6 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1413.6988 1382.4334 2734.6575 159.2752 -37.5374 -1057.2895 0.0000 6301.7105 0.0000 10896.9485 0.0000 10896.9485 10896.9485 0.0000 LINE MINIMIZER BRACKET: DX 0.000488739 0.000276896 DU -0.219179 0.0703661 DUDX -897.127 0.122341 508.105 LINE MINIMIZER REDUCING GRADIENT FROM 1165.43 TO 1.16543 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1417.8541 1380.3056 2764.1028 161.8363 -37.5184 -1052.9640 0.0000 6306.8909 0.0000 10940.5074 0.0000 10940.5074 10940.5074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00567156 DU 0 43.5588 DUDX -1165.43 -1165.43 16480 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1413.3746 1381.7665 2734.7390 159.2691 -37.5360 -1057.0414 0.0000 6302.2190 0.0000 10896.7908 0.0000 10896.7908 10896.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.000567156 0.0051044 DU -0.157763 43.7166 DUDX -1165.43 608.956 16480 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1413.4673 1381.9840 2734.6390 159.2646 -37.5365 -1057.1311 0.0000 6302.0442 0.0000 10896.7315 0.0000 10896.7315 10896.7315 0.0000 LINE MINIMIZER BRACKET: DX 0.000372496 0.00019466 DU -0.217051 0.0592884 DUDX -1165.43 0.0333231 608.956 LINE MINIMIZER REDUCING GRADIENT FROM 858.148 TO 0.858148 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1420.3840 1384.6433 2765.2263 161.5294 -37.5495 -1055.3894 0.0000 6307.0721 0.0000 10945.9162 0.0000 10945.9162 10945.9162 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00741336 DU 0 49.1847 DUDX -858.148 -858.148 14031.1 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1413.4543 1381.8054 2734.5332 159.2046 -37.5382 -1057.3424 0.0000 6302.5379 0.0000 10896.6547 0.0000 10896.6547 10896.6547 0.0000 LINE MINIMIZER BRACKET: DX 0.000741336 0.00667203 DU -0.0767983 49.2615 DUDX -858.148 650.688 14031.1 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1413.4407 1381.8703 2734.4914 159.2226 -37.5375 -1057.2616 0.0000 6302.3247 0.0000 10896.5506 0.0000 10896.5506 10896.5506 0.0000 LINE MINIMIZER BRACKET: DX 0.000421576 0.00031976 DU -0.180866 0.104067 DUDX -858.148 0.0727355 650.688 LINE MINIMIZER REDUCING GRADIENT FROM 1009.19 TO 1.00919 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1424.6044 1381.3493 2753.4859 162.3286 -37.5475 -1058.9238 0.0000 6307.2497 0.0000 10932.5466 0.0000 10932.5466 10932.5466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00609071 DU 0 35.996 DUDX -1009.19 -1009.19 12831.9 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 1413.7946 1381.4012 2734.3485 159.3208 -37.5389 -1057.7776 0.0000 6302.8084 0.0000 10896.3570 0.0000 10896.3570 10896.3570 0.0000 LINE MINIMIZER BRACKET: DX 0.000609071 0.00548164 DU -0.193639 36.1896 DUDX -1009.19 373.463 12831.9 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1413.6823 1381.5188 2734.3424 159.2896 -37.5386 -1057.6459 0.0000 6302.6776 0.0000 10896.3263 0.0000 10896.3263 10896.3263 0.0000 LINE MINIMIZER BRACKET: DX 0.000444572 0.000164499 DU -0.22433 0.0306909 DUDX -1009.19 -0.0431 373.463 LINE MINIMIZER REDUCING GRADIENT FROM 940.693 TO 0.940693 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1411.1923 1382.7427 2755.4297 160.8415 -37.5525 -1047.9507 0.0000 6307.4805 0.0000 10932.1833 0.0000 10932.1833 10932.1833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00624232 DU 0 35.857 DUDX -940.693 -940.693 12423.2 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1412.8246 1381.2688 2734.2342 159.2254 -37.5404 -1057.0056 0.0000 6303.1498 0.0000 10896.1568 0.0000 10896.1568 10896.1568 0.0000 LINE MINIMIZER BRACKET: DX 0.000624232 0.00561809 DU -0.169521 36.0265 DUDX -940.693 397.472 12423.2 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1413.0653 1381.3344 2734.2146 159.2394 -37.5398 -1057.2033 0.0000 6303.0093 0.0000 10896.1199 0.0000 10896.1199 10896.1199 0.0000 LINE MINIMIZER BRACKET: DX 0.000438806 0.000185426 DU -0.206402 0.0368806 DUDX -940.693 0.0177629 397.472 LINE MINIMIZER REDUCING GRADIENT FROM 924.07 TO 0.92407 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1425.2136 1382.1847 2754.3011 159.0619 -37.5683 -1060.7817 0.0000 6307.6894 0.0000 10930.1007 0.0000 10930.1007 10930.1007 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00609486 DU 0 33.9808 DUDX -924.07 -924.07 12062.2 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1413.6035 1381.0684 2734.1529 159.0283 -37.5431 -1057.8264 0.0000 6303.4697 0.0000 10895.9533 0.0000 10895.9533 10895.9533 0.0000 LINE MINIMIZER BRACKET: DX 0.000609486 0.00548537 DU -0.166602 34.1474 DUDX -924.07 377.358 12062.2 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1413.4320 1381.1375 2734.1234 159.0851 -37.5422 -1057.6519 0.0000 6303.3361 0.0000 10895.9200 0.0000 10895.9200 10895.9200 0.0000 LINE MINIMIZER BRACKET: DX 0.000432759 0.000176727 DU -0.199933 0.0333305 DUDX -924.07 0.031013 377.358 LINE MINIMIZER REDUCING GRADIENT FROM 803.56 TO 0.80356 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1416.7401 1384.1217 2751.6563 160.7238 -37.5828 -1055.4346 0.0000 6307.7728 0.0000 10927.9974 0.0000 10927.9974 10927.9974 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00676984 DU 0 32.0774 DUDX -803.56 -803.56 10269.9 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1413.1499 1381.1140 2733.8952 159.0417 -37.5466 -1057.6750 0.0000 6303.7725 0.0000 10895.7517 0.0000 10895.7517 10895.7517 0.0000 LINE MINIMIZER BRACKET: DX 0.000676984 0.00609285 DU -0.168209 32.2456 DUDX -803.56 306.596 10269.9 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 1413.2142 1381.1133 2733.9141 159.0491 -37.5454 -1057.6740 0.0000 6303.6518 0.0000 10895.7231 0.0000 10895.7231 10895.7231 0.0000 LINE MINIMIZER BRACKET: DX 0.000490014 0.00018697 DU -0.196863 0.028654 DUDX -803.56 0.053449 306.596 LINE MINIMIZER REDUCING GRADIENT FROM 813.716 TO 0.813716 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1417.8343 1380.7469 2753.1234 160.6630 -37.5501 -1057.3797 0.0000 6308.0482 0.0000 10925.4860 0.0000 10925.4860 10925.4860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00645456 DU 0 29.7629 DUDX -813.716 -813.716 10032.9 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1413.1211 1380.7733 2733.9572 159.0268 -37.5462 -1057.8689 0.0000 6304.0847 0.0000 10895.5481 0.0000 10895.5481 10895.5481 0.0000 LINE MINIMIZER BRACKET: DX 0.000645456 0.0058091 DU -0.175003 29.9379 DUDX -813.716 271.443 10032.9 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1413.1328 1380.8521 2733.9073 159.0286 -37.5460 -1057.8248 0.0000 6303.9763 0.0000 10895.5262 0.0000 10895.5262 10895.5262 0.0000 LINE MINIMIZER BRACKET: DX 0.000483999 0.000161457 DU -0.196936 0.0219332 DUDX -813.716 -0.00521693 271.443 LINE MINIMIZER REDUCING GRADIENT FROM 1003.94 TO 1.00394 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1412.4980 1384.5052 2747.6417 159.3677 -37.5452 -1053.9989 0.0000 6308.3663 0.0000 10920.8349 0.0000 10920.8349 10920.8349 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00504921 DU 0 25.3087 DUDX -1003.94 -1003.94 11046.1 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1412.5645 1380.9579 2733.6368 158.9019 -37.5463 -1057.6011 0.0000 6304.4088 0.0000 10895.3224 0.0000 10895.3224 10895.3224 0.0000 LINE MINIMIZER BRACKET: DX 0.000504921 0.00454428 DU -0.203803 25.5125 DUDX -1003.94 196.79 11046.1 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1412.6499 1380.9366 2733.6561 158.9202 -37.5463 -1057.6402 0.0000 6304.3378 0.0000 10895.3142 0.0000 10895.3142 10895.3142 0.0000 LINE MINIMIZER BRACKET: DX 0.000422176 8.27444e-05 DU -0.211946 0.00814348 DUDX -1003.94 -0.0465102 196.79 LINE MINIMIZER REDUCING GRADIENT FROM 935.082 TO 0.935082 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1419.5409 1380.6415 2753.2834 161.3961 -37.5469 -1064.2174 0.0000 6308.7185 0.0000 10921.8161 0.0000 10921.8161 10921.8161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00522377 DU 0 26.5019 DUDX -935.082 -935.082 11035 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1412.9861 1380.6898 2733.6537 158.9911 -37.5467 -1058.4029 0.0000 6304.7697 0.0000 10895.1408 0.0000 10895.1408 10895.1408 0.0000 LINE MINIMIZER BRACKET: DX 0.000522377 0.00470139 DU -0.173372 26.6753 DUDX -935.082 271.174 11035 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1412.9037 1380.7411 2733.6159 158.9717 -37.5466 -1058.2334 0.0000 6304.6725 0.0000 10895.1249 0.0000 10895.1249 10895.1249 0.0000 LINE MINIMIZER BRACKET: DX 0.000404931 0.000117446 DU -0.189312 0.0159391 DUDX -935.082 -0.00178093 271.174 LINE MINIMIZER REDUCING GRADIENT FROM 1114.92 TO 1.11492 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 1414.9389 1382.5811 2743.4551 160.2333 -37.5682 -1060.2895 0.0000 6308.9731 0.0000 10912.3237 0.0000 10912.3237 10912.3237 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427785 DU 0 17.1988 DUDX -1114.92 -1114.92 9175.6 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1412.7634 1380.7390 2733.2912 158.9865 -37.5493 -1058.4984 0.0000 6305.1329 0.0000 10894.8653 0.0000 10894.8653 10894.8653 0.0000 LINE MINIMIZER BRACKET: DX 0.000464376 0.00381347 DU -0.259632 17.4584 DUDX -1114.92 -3.07684 9175.6 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1412.7138 1380.7741 2733.2774 159.0209 -37.5515 -1058.7085 0.0000 6305.5122 0.0000 10895.0384 0.0000 10895.0384 10895.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000464376 0.000381347 DU -0.259632 0.173107 DUDX -1114.92 -3.07684 910.914 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1412.7558 1380.7410 2733.2796 158.9890 -37.5495 -1058.5197 0.0000 6305.1707 0.0000 10894.8669 0.0000 10894.8669 10894.8669 0.0000 LINE MINIMIZER BRACKET: DX 0.000464376 3.81347e-05 DU -0.259632 0.00160822 DUDX -1114.92 -3.07684 88.2857 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1412.7626 1380.7392 2733.2900 158.9867 -37.5494 -1058.5006 0.0000 6305.1367 0.0000 10894.8653 0.0000 10894.8653 10894.8653 0.0000 LINE MINIMIZER BRACKET: DX 0.000464376 3.81347e-06 DU -0.259632 7.06298e-06 DUDX -1114.92 -3.07684 6.05907 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1412.7631 1380.7391 2733.2909 158.9866 -37.5493 -1058.4991 0.0000 6305.1341 0.0000 10894.8653 0.0000 10894.8653 10894.8653 0.0000 LINE MINIMIZER BRACKET: DX 1.19026e-06 2.62321e-06 DU -1.81031e-06 8.87328e-06 DUDX -3.07684 -0.225362 6.05907 LINE MINIMIZER REDUCING GRADIENT FROM 1348.43 TO 1.34843 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1409.4113 1379.9651 2741.3010 159.6583 -37.5431 -1054.3116 0.0000 6309.4149 0.0000 10907.8959 0.0000 10907.8959 10907.8959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347705 DU 0 13.0307 DUDX -1348.43 -1348.43 8839.93 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1411.9324 1380.4155 2733.1507 158.9553 -37.5490 -1058.0427 0.0000 6305.6931 0.0000 10894.5553 0.0000 10894.5553 10894.5553 0.0000 LINE MINIMIZER BRACKET: DX 0.000460018 0.00301703 DU -0.309981 13.3406 DUDX -1348.43 0.649658 8839.93 LINE MINIMIZER REDUCING GRADIENT FROM 1312.49 TO 1.31249 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1421.2281 1377.8786 2741.7305 159.4927 -37.5256 -1063.5581 0.0000 6309.8313 0.0000 10909.0775 0.0000 10909.0775 10909.0775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347815 DU 0 14.5223 DUDX -1312.49 -1312.49 9652.18 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1412.7249 1379.9475 2733.0167 158.9110 -37.5466 -1058.9522 0.0000 6306.1814 0.0000 10894.2827 0.0000 10894.2827 10894.2827 0.0000 LINE MINIMIZER BRACKET: DX 0.000415928 0.00306222 DU -0.272576 14.7948 DUDX -1312.49 1.65579 9652.18 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 1412.6418 1379.9923 2733.0159 158.9141 -37.5468 -1058.8643 0.0000 6306.1325 0.0000 10894.2854 0.0000 10894.2854 10894.2854 0.0000 LINE MINIMIZER BRACKET: DX 4.15928e-05 0.00306222 DU -0.00265364 14.7948 DUDX -129.738 1.65579 9652.18 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1412.7166 1379.9520 2733.0165 158.9113 -37.5466 -1058.9434 0.0000 6306.1765 0.0000 10894.2827 0.0000 10894.2827 10894.2827 0.0000 LINE MINIMIZER BRACKET: DX 4.15928e-06 0.00306222 DU -5.01384e-06 14.7948 DUDX -11.4834 1.65579 9652.18 LINE MINIMIZER REDUCING GRADIENT FROM 1392.58 TO 1.39258 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1414.7973 1378.7603 2738.0654 159.3903 -37.5328 -1058.6099 0.0000 6310.0268 0.0000 10904.8974 0.0000 10904.8974 10904.8974 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00321632 DU 0 10.6147 DUDX -1392.58 -1392.58 7997.99 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1412.6537 1379.5938 2732.8123 158.8776 -37.5450 -1059.1826 0.0000 6306.7404 0.0000 10893.9501 0.0000 10893.9501 10893.9501 0.0000 LINE MINIMIZER BRACKET: DX 0.000477213 0.0027391 DU -0.332565 10.9473 DUDX -1392.58 -1.14281 7997.99 LINE MINIMIZER REDUCING GRADIENT FROM 1533.34 TO 1.53334 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1411.5801 1376.6450 2737.9113 160.3044 -37.5232 -1055.8787 0.0000 6310.6238 0.0000 10903.6628 0.0000 10903.6628 10903.6628 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00284085 DU 0 9.71263 DUDX -1533.34 -1533.34 8385.74 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1412.1367 1378.9613 2732.6477 158.9953 -37.5421 -1058.9209 0.0000 6307.3341 0.0000 10893.6121 0.0000 10893.6121 10893.6121 0.0000 LINE MINIMIZER BRACKET: DX 0.000439798 0.00240105 DU -0.338056 10.0507 DUDX -1533.34 -3.5056 8385.74 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1411.9085 1378.6431 2732.7051 159.0755 -37.5404 -1058.7396 0.0000 6307.6595 0.0000 10893.7116 0.0000 10893.7116 10893.7116 0.0000 LINE MINIMIZER BRACKET: DX 0.000439798 0.000240105 DU -0.338056 0.0995385 DUDX -1533.34 -3.5056 832.572 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1412.1121 1378.9286 2732.6488 159.0028 -37.5419 -1058.9040 0.0000 6307.3666 0.0000 10893.6130 0.0000 10893.6130 10893.6130 0.0000 LINE MINIMIZER BRACKET: DX 0.000439798 2.40105e-05 DU -0.338056 0.00092989 DUDX -1533.34 -3.5056 80.0753 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1412.1342 1378.9580 2732.6478 158.9960 -37.5421 -1058.9192 0.0000 6307.3374 0.0000 10893.6121 0.0000 10893.6121 10893.6121 0.0000 LINE MINIMIZER BRACKET: DX 0.000439798 2.40105e-06 DU -0.338056 1.62304e-05 DUDX -1533.34 -3.5056 4.85219 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1412.1363 1378.9607 2732.6477 158.9954 -37.5421 -1058.9206 0.0000 6307.3347 0.0000 10893.6121 0.0000 10893.6121 10893.6121 0.0000 LINE MINIMIZER BRACKET: DX 0.000439798 4.09978e-07 DU -0.338056 1.29576e-05 DUDX -1533.34 -3.5056 -2.07853 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 1412.1367 1378.9613 2732.6477 158.9953 -37.5421 -1058.9209 0.0000 6307.3341 0.0000 10893.6121 0.0000 10893.6121 10893.6121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1382.74 TO 1.38274 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1413.8534 1380.4555 2737.8446 157.8364 -37.5344 -1059.2023 0.0000 6311.2867 0.0000 10904.5399 0.0000 10904.5399 10904.5399 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00310168 DU 0 10.9278 DUDX -1382.74 -1382.74 8443.37 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1412.0323 1379.0063 2732.3786 158.7247 -37.5414 -1059.1760 0.0000 6307.8844 0.0000 10893.3091 0.0000 10893.3091 10893.3091 0.0000 LINE MINIMIZER BRACKET: DX 0.000437104 0.00266457 DU -0.302973 11.2308 DUDX -1382.74 -3.27353 8443.37 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1412.0243 1379.0605 2732.3754 158.5771 -37.5409 -1059.2969 0.0000 6308.2210 0.0000 10893.4204 0.0000 10893.4204 10893.4204 0.0000 LINE MINIMIZER BRACKET: DX 0.000437104 0.000266457 DU -0.302973 0.111269 DUDX -1382.74 -3.27353 838.544 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1412.0296 1379.0109 2732.3728 158.7094 -37.5414 -1059.1892 0.0000 6307.9181 0.0000 10893.3102 0.0000 10893.3102 10893.3102 0.0000 LINE MINIMIZER BRACKET: DX 0.000437104 2.66457e-05 DU -0.302973 0.00103538 DUDX -1382.74 -3.27353 80.8778 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1412.0320 1379.0068 2732.3780 158.7232 -37.5414 -1059.1773 0.0000 6307.8878 0.0000 10893.3091 0.0000 10893.3091 10893.3091 0.0000 LINE MINIMIZER BRACKET: DX 0.000437104 2.66457e-06 DU -0.302973 7.63516e-06 DUDX -1382.74 -3.27353 5.1413 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1412.0323 1379.0065 2732.3784 158.7243 -37.5414 -1059.1763 0.0000 6307.8854 0.0000 10893.3091 0.0000 10893.3091 10893.3091 0.0000 LINE MINIMIZER BRACKET: DX 0.000437104 7.10426e-07 DU -0.302973 8.71653e-06 DUDX -1382.74 -3.27353 -1.02998 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1412.0323 1379.0063 2732.3786 158.7247 -37.5414 -1059.1760 0.0000 6307.8844 0.0000 10893.3091 0.0000 10893.3091 10893.3091 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1246.36 TO 1.24636 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1422.1962 1376.0169 2739.0002 160.6742 -37.5331 -1067.3380 0.0000 6311.8728 0.0000 10904.8892 0.0000 10904.8892 10904.8892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336088 DU 0 11.58 DUDX -1246.36 -1246.36 8121.95 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1413.0245 1378.4599 2732.2350 158.8814 -37.5407 -1060.4364 0.0000 6308.4079 0.0000 10893.0317 0.0000 10893.0317 10893.0317 0.0000 LINE MINIMIZER BRACKET: DX 0.000446392 0.00291449 DU -0.27741 11.8575 DUDX -1246.36 3.21829 8121.95 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 1412.9204 1378.5125 2732.2352 158.8643 -37.5408 -1060.3128 0.0000 6308.3555 0.0000 10893.0344 0.0000 10893.0344 10893.0344 0.0000 LINE MINIMIZER BRACKET: DX 4.46392e-05 0.00291449 DU -0.00265883 11.8575 DUDX -121.672 3.21829 8121.95 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1413.0141 1378.4652 2732.2349 158.8797 -37.5407 -1060.4241 0.0000 6308.4027 0.0000 10893.0317 0.0000 10893.0317 10893.0317 0.0000 LINE MINIMIZER BRACKET: DX 4.46392e-06 0.00291449 DU -3.27333e-05 11.8575 DUDX -9.2701 3.21829 8121.95 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1413.0229 1378.4607 2732.2350 158.8811 -37.5407 -1060.4345 0.0000 6308.4071 0.0000 10893.0317 0.0000 10893.0317 10893.0317 0.0000 LINE MINIMIZER BRACKET: DX 3.78314e-06 6.80789e-07 DU -3.59521e-05 3.21877e-06 DUDX -9.2701 1.31369 3.21829 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1413.0221 1378.4612 2732.2350 158.8810 -37.5407 -1060.4335 0.0000 6308.4067 0.0000 10893.0317 0.0000 10893.0317 10893.0317 0.0000 LINE MINIMIZER BRACKET: DX 3.78314e-07 6.80789e-07 DU -9.98486e-06 3.21877e-06 DUDX 0.255314 1.31369 3.21829 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1413.0229 1378.4607 2732.2350 158.8811 -37.5407 -1060.4345 0.0000 6308.4071 0.0000 10893.0317 0.0000 10893.0317 10893.0317 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1213.13 TO 1.21313 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1406.0853 1376.2357 2737.6202 158.4374 -37.5469 -1050.3350 0.0000 6312.2858 0.0000 10902.7825 0.0000 10902.7825 10902.7825 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334674 DU 0 9.75079 DUDX -1213.13 -1213.13 7069.47 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1411.6562 1377.9645 2732.1052 158.7161 -37.5420 -1059.1391 0.0000 6308.9708 0.0000 10892.7315 0.0000 10892.7315 10892.7315 0.0000 LINE MINIMIZER BRACKET: DX 0.000491927 0.00285481 DU -0.300175 10.051 DUDX -1213.13 -6.68702 7069.47 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1410.9177 1377.7032 2732.1747 158.6361 -37.5427 -1058.3581 0.0000 6309.2989 0.0000 10892.8298 0.0000 10892.8298 10892.8298 0.0000 LINE MINIMIZER BRACKET: DX 0.000491927 0.000285481 DU -0.300175 0.0982535 DUDX -1213.13 -6.68702 695.195 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1411.5805 1377.9374 2732.1073 158.7076 -37.5421 -1059.0620 0.0000 6309.0036 0.0000 10892.7323 0.0000 10892.7323 10892.7323 0.0000 LINE MINIMIZER BRACKET: DX 0.000491927 2.85481e-05 DU -0.300175 0.00081413 DUDX -1213.13 -6.68702 63.4435 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1411.6486 1377.9617 2732.1053 158.7152 -37.5420 -1059.1314 0.0000 6308.9741 0.0000 10892.7315 0.0000 10892.7315 10892.7315 0.0000 LINE MINIMIZER BRACKET: DX 2.85481e-06 2.56933e-05 DU -1.73058e-05 0.000831436 DUDX -6.68702 0.325462 63.4435 LINE MINIMIZER REDUCING GRADIENT FROM 1282.25 TO 1.28225 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 1419.8619 1375.2786 2736.5833 159.7385 -37.5367 -1064.7475 0.0000 6312.8918 0.0000 10902.0699 0.0000 10902.0699 10902.0699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00310464 DU 0 9.33835 DUDX -1282.25 -1282.25 7283.21 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1412.5660 1377.4000 2731.8668 158.7791 -37.5416 -1060.1886 0.0000 6309.5533 0.0000 10892.4349 0.0000 10892.4349 10892.4349 0.0000 LINE MINIMIZER BRACKET: DX 0.000463962 0.00264067 DU -0.296589 9.63494 DUDX -1282.25 3.35182 7283.21 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1412.4693 1377.4537 2731.8763 158.7713 -37.5417 -1060.0864 0.0000 6309.4952 0.0000 10892.4377 0.0000 10892.4377 10892.4377 0.0000 LINE MINIMIZER BRACKET: DX 4.63962e-05 0.00264067 DU -0.00279416 9.63494 DUDX -125.122 3.35182 7283.21 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1412.5563 1377.4053 2731.8676 158.7783 -37.5416 -1060.1784 0.0000 6309.5475 0.0000 10892.4349 0.0000 10892.4349 10892.4349 0.0000 LINE MINIMIZER BRACKET: DX 4.63962e-06 0.00264067 DU -6.35528e-07 9.63494 DUDX -9.4947 3.35182 7283.21 LINE MINIMIZER REDUCING GRADIENT FROM 1416.08 TO 1.41608 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1415.4006 1377.8560 2736.8635 158.1237 -37.5382 -1061.9806 0.0000 6313.3080 0.0000 10902.0330 0.0000 10902.0330 10902.0330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0027905 DU 0 9.59804 DUDX -1416.08 -1416.08 8294.86 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1412.6619 1377.3090 2731.6536 158.5881 -37.5415 -1060.6139 0.0000 6310.0896 0.0000 10892.1468 0.0000 10892.1468 10892.1468 0.0000 LINE MINIMIZER BRACKET: DX 0.000406907 0.00238359 DU -0.288092 9.88613 DUDX -1416.08 0.0133492 8294.86 LINE MINIMIZER REDUCING GRADIENT FROM 1224.05 TO 1.22405 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1407.6700 1376.7059 2737.8323 158.3319 -37.5362 -1054.3282 0.0000 6313.7533 0.0000 10902.4291 0.0000 10902.4291 10902.4291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313458 DU 0 10.2823 DUDX -1224.05 -1224.05 7792.12 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1411.6968 1377.0784 2731.4926 158.4531 -37.5411 -1059.8759 0.0000 6310.5818 0.0000 10891.8857 0.0000 10891.8857 10891.8857 0.0000 LINE MINIMIZER BRACKET: DX 0.000425913 0.00270867 DU -0.26112 10.5434 DUDX -1224.05 -1.96124 7792.12 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1411.1298 1376.9560 2731.5539 158.3837 -37.5408 -1059.3878 0.0000 6310.8958 0.0000 10891.9905 0.0000 10891.9905 10891.9905 0.0000 LINE MINIMIZER BRACKET: DX 0.000425913 0.000270867 DU -0.26112 0.104816 DUDX -1224.05 -1.96124 775.856 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1411.6384 1377.0653 2731.4930 158.4456 -37.5411 -1059.8278 0.0000 6310.6132 0.0000 10891.8867 0.0000 10891.8867 10891.8867 0.0000 LINE MINIMIZER BRACKET: DX 0.000425913 2.70867e-05 DU -0.26112 0.00100274 DUDX -1224.05 -1.96124 75.8003 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 1411.6909 1377.0771 2731.4926 158.4524 -37.5411 -1059.8711 0.0000 6310.5850 0.0000 10891.8857 0.0000 10891.8857 10891.8857 0.0000 LINE MINIMIZER BRACKET: DX 0.000425913 2.70867e-06 DU -0.26112 1.37644e-05 DUDX -1224.05 -1.96124 5.81472 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1411.6960 1377.0782 2731.4926 158.4530 -37.5411 -1059.8753 0.0000 6310.5823 0.0000 10891.8857 0.0000 10891.8857 10891.8857 0.0000 LINE MINIMIZER BRACKET: DX 0.000425913 3.77144e-07 DU -0.26112 1.43835e-05 DUDX -1224.05 -1.96124 -0.878537 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1411.6968 1377.0784 2731.4926 158.4531 -37.5411 -1059.8759 0.0000 6310.5818 0.0000 10891.8857 0.0000 10891.8857 10891.8857 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1236.1 TO 1.2361 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1413.1913 1374.9779 2738.4561 159.3927 -37.5501 -1060.6507 0.0000 6314.1413 0.0000 10901.9584 0.0000 10901.9584 10901.9584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00302587 DU 0 10.0727 DUDX -1236.1 -1236.1 7897.21 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1411.6370 1376.6473 2731.3485 158.4928 -37.5427 -1060.0093 0.0000 6311.0585 0.0000 10891.6322 0.0000 10891.6322 10891.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000409671 0.0026162 DU -0.253552 10.3263 DUDX -1236.1 -1.5469 7897.21 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1411.6417 1376.3960 2731.4344 158.5325 -37.5436 -1060.0898 0.0000 6311.3637 0.0000 10891.7349 0.0000 10891.7349 10891.7349 0.0000 LINE MINIMIZER BRACKET: DX 0.000409671 0.00026162 DU -0.253552 0.102774 DUDX -1236.1 -1.5469 787.457 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1411.6359 1376.6213 2731.3509 158.4963 -37.5428 -1060.0175 0.0000 6311.0890 0.0000 10891.6332 0.0000 10891.6332 10891.6332 0.0000 LINE MINIMIZER BRACKET: DX 0.000409671 2.6162e-05 DU -0.253552 0.000999909 DUDX -1236.1 -1.5469 77.3336 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1411.6368 1376.6447 2731.3487 158.4931 -37.5427 -1060.0101 0.0000 6311.0615 0.0000 10891.6322 0.0000 10891.6322 10891.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000409671 2.6162e-06 DU -0.253552 7.98605e-06 DUDX -1236.1 -1.5469 6.34092 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1411.6369 1376.6469 2731.3486 158.4929 -37.5427 -1060.0094 0.0000 6311.0590 0.0000 10891.6322 0.0000 10891.6322 10891.6322 0.0000 LINE MINIMIZER BRACKET: DX 0.000409671 4.39945e-07 DU -0.253552 1.163e-05 DUDX -1236.1 -1.5469 -0.220478 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1411.6370 1376.6473 2731.3485 158.4928 -37.5427 -1060.0093 0.0000 6311.0585 0.0000 10891.6322 0.0000 10891.6322 10891.6322 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1343.37 TO 1.34337 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 1417.2351 1376.1982 2736.3648 158.7648 -37.5604 -1065.5315 0.0000 6314.5419 0.0000 10900.0129 0.0000 10900.0129 10900.0129 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272228 DU 0 8.38074 DUDX -1343.37 -1343.37 7490.1 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1412.2233 1376.4205 2731.1331 158.4427 -37.5458 -1060.9010 0.0000 6311.5819 0.0000 10891.3548 0.0000 10891.3548 10891.3548 0.0000 LINE MINIMIZER BRACKET: DX 0.00041351 0.00230877 DU -0.277309 8.65805 DUDX -1343.37 2.07581 7490.1 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1412.1605 1376.4407 2731.1388 158.4462 -37.5455 -1060.8127 0.0000 6311.5295 0.0000 10891.3575 0.0000 10891.3575 10891.3575 0.0000 LINE MINIMIZER BRACKET: DX 4.1351e-05 0.00230877 DU -0.00269114 8.65805 DUDX -132.425 2.07581 7490.1 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1412.2170 1376.4225 2731.1335 158.4430 -37.5457 -1060.8922 0.0000 6311.5767 0.0000 10891.3549 0.0000 10891.3549 10891.3549 0.0000 LINE MINIMIZER BRACKET: DX 4.1351e-06 0.00230877 DU -1.02021e-05 8.65805 DUDX -11.3738 2.07581 7490.1 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1412.2219 1376.4210 2731.1332 158.4428 -37.5458 -1060.8990 0.0000 6311.5808 0.0000 10891.3549 0.0000 10891.3549 10891.3549 0.0000 LINE MINIMIZER BRACKET: DX 9.44717e-07 0.00230877 DU -4.25907e-06 8.65805 DUDX -0.996923 2.07581 7490.1 LINE MINIMIZER REDUCING GRADIENT FROM 1270.88 TO 1.27088 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1409.7318 1373.5321 2736.0484 159.1206 -37.5512 -1056.7818 0.0000 6314.9739 0.0000 10899.0738 0.0000 10899.0738 10899.0738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00282752 DU 0 7.71897 DUDX -1270.88 -1270.88 6731.06 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1411.5402 1375.8015 2731.0769 158.4658 -37.5470 -1060.3820 0.0000 6312.1140 0.0000 10891.0694 0.0000 10891.0694 10891.0694 0.0000 LINE MINIMIZER BRACKET: DX 0.000449086 0.00237843 DU -0.285404 8.00438 DUDX -1270.88 -0.0927304 6731.06 LINE MINIMIZER REDUCING GRADIENT FROM 1261.91 TO 1.26191 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1408.3259 1375.5802 2735.6252 158.7995 -37.5398 -1055.5919 0.0000 6315.4918 0.0000 10900.6909 0.0000 10900.6909 10900.6909 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279585 DU 0 9.62146 DUDX -1261.91 -1261.91 8148.04 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1410.8390 1375.6433 2730.8526 158.4249 -37.5463 -1059.9430 0.0000 6312.5622 0.0000 10890.8326 0.0000 10890.8326 10890.8326 0.0000 LINE MINIMIZER BRACKET: DX 0.000375073 0.00242078 DU -0.236817 9.85828 DUDX -1261.91 -0.814771 8148.04 LINE MINIMIZER REDUCING GRADIENT FROM 1036.51 TO 1.03651 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1420.1078 1375.3942 2735.7049 158.5635 -37.5384 -1067.8310 0.0000 6315.9390 0.0000 10900.3400 0.0000 10900.3400 10900.3400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00331916 DU 0 9.50742 DUDX -1036.51 -1036.51 6753.36 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 1411.7848 1375.4911 2730.7125 158.3672 -37.5456 -1061.2115 0.0000 6313.0062 0.0000 10890.6047 0.0000 10890.6047 10890.6047 0.0000 LINE MINIMIZER BRACKET: DX 0.000440968 0.00287819 DU -0.22792 9.73534 DUDX -1036.51 2.62428 6753.36 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1411.6863 1375.5047 2730.7156 158.3720 -37.5457 -1061.0877 0.0000 6312.9617 0.0000 10890.6069 0.0000 10890.6069 10890.6069 0.0000 LINE MINIMIZER BRACKET: DX 4.40968e-05 0.00287819 DU -0.00217298 9.73534 DUDX -101.231 2.62428 6753.36 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1411.7749 1375.4925 2730.7127 158.3677 -37.5456 -1061.1992 0.0000 6313.0017 0.0000 10890.6047 0.0000 10890.6047 10890.6047 0.0000 LINE MINIMIZER BRACKET: DX 4.40968e-06 0.00287819 DU -1.40897e-05 9.73534 DUDX -7.76066 2.62428 6753.36 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1411.7826 1375.4914 2730.7125 158.3673 -37.5456 -1061.2088 0.0000 6313.0052 0.0000 10890.6047 0.0000 10890.6047 10890.6047 0.0000 LINE MINIMIZER BRACKET: DX 3.41541e-06 9.94271e-07 DU -2.39916e-05 9.9018e-06 DUDX -7.76066 0.28276 2.62428 LINE MINIMIZER REDUCING GRADIENT FROM 1069.81 TO 1.06981 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1407.5293 1374.8865 2733.1446 159.4858 -37.5622 -1056.6863 0.0000 6316.2826 0.0000 10897.0803 0.0000 10897.0803 10897.0803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313991 DU 0 6.47556 DUDX -1069.81 -1069.81 5203.04 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1410.7683 1375.2500 2730.3930 158.4743 -37.5488 -1060.5789 0.0000 6313.5594 0.0000 10890.3172 0.0000 10890.3172 10890.3172 0.0000 LINE MINIMIZER BRACKET: DX 0.00053623 0.00260368 DU -0.28747 6.76303 DUDX -1069.81 -2.16976 5203.04 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1410.3185 1375.1533 2730.3469 158.5387 -37.5503 -1060.2521 0.0000 6313.8293 0.0000 10890.3842 0.0000 10890.3842 10890.3842 0.0000 LINE MINIMIZER BRACKET: DX 0.00053623 0.000260368 DU -0.28747 0.0670105 DUDX -1069.81 -2.16976 516.765 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1410.7221 1375.2397 2730.3851 158.4803 -37.5490 -1060.5468 0.0000 6313.5864 0.0000 10890.3179 0.0000 10890.3179 10890.3179 0.0000 LINE MINIMIZER BRACKET: DX 0.00053623 2.60368e-05 DU -0.28747 0.000623504 DUDX -1069.81 -2.16976 49.7078 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1410.7637 1375.2490 2730.3922 158.4749 -37.5488 -1060.5757 0.0000 6313.5621 0.0000 10890.3172 0.0000 10890.3172 10890.3172 0.0000 LINE MINIMIZER BRACKET: DX 0.00053623 2.60368e-06 DU -0.28747 1.50605e-05 DUDX -1069.81 -2.16976 3.01785 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1410.7677 1375.2499 2730.3929 158.4743 -37.5488 -1060.5784 0.0000 6313.5598 0.0000 10890.3172 0.0000 10890.3172 10890.3172 0.0000 LINE MINIMIZER BRACKET: DX 0.00053623 3.55125e-07 DU -0.28747 1.31166e-05 DUDX -1069.81 -2.16976 -1.46221 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 1410.7683 1375.2500 2730.3930 158.4743 -37.5488 -1060.5789 0.0000 6313.5594 0.0000 10890.3172 0.0000 10890.3172 10890.3172 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1293.71 TO 1.29371 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1412.3607 1373.4475 2735.5300 157.3295 -37.5653 -1061.4455 0.0000 6316.9202 0.0000 10896.5771 0.0000 10896.5771 10896.5771 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00256898 DU 0 6.2599 DUDX -1293.71 -1293.71 6162.85 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1410.8216 1374.8139 2730.4695 158.1928 -37.5520 -1060.8532 0.0000 6314.1367 0.0000 10890.0294 0.0000 10890.0294 10890.0294 0.0000 LINE MINIMIZER BRACKET: DX 0.000445459 0.00212352 DU -0.287869 6.54776 DUDX -1293.71 1.05422 6162.85 LINE MINIMIZER REDUCING GRADIENT FROM 1488.1 TO 1.4881 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1412.4266 1374.0656 2731.1181 159.0208 -37.5707 -1062.2297 0.0000 6317.5062 0.0000 10894.3370 0.0000 10894.3370 10894.3370 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220077 DU 0 4.3076 DUDX -1488.1 -1488.1 5400.31 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1410.9179 1374.5104 2729.8764 158.2985 -37.5565 -1061.2289 0.0000 6314.8581 0.0000 10889.6760 0.0000 10889.6760 10889.6760 0.0000 LINE MINIMIZER BRACKET: DX 0.000475265 0.00172551 DU -0.353406 4.66101 DUDX -1488.1 0.76855 5400.31 LINE MINIMIZER REDUCING GRADIENT FROM 1561.79 TO 1.56179 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1411.6195 1371.9231 2733.6262 159.0105 -37.5577 -1062.2017 0.0000 6318.1963 0.0000 10894.6162 0.0000 10894.6162 10894.6162 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206403 DU 0 4.94021 DUDX -1561.79 -1561.79 6341.43 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1410.8572 1373.8803 2729.7576 158.3613 -37.5571 -1061.4526 0.0000 6315.5115 0.0000 10889.3582 0.0000 10889.3582 10889.3582 0.0000 LINE MINIMIZER BRACKET: DX 0.000407505 0.00165652 DU -0.317733 5.25794 DUDX -1561.79 2.06004 6341.43 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1410.8589 1373.9407 2729.7504 158.3533 -37.5571 -1061.4309 0.0000 6315.4460 0.0000 10889.3613 0.0000 10889.3613 10889.3613 0.0000 LINE MINIMIZER BRACKET: DX 4.07505e-05 0.00165652 DU -0.00310359 5.25794 DUDX -154.246 2.06004 6341.43 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1410.8573 1373.8863 2729.7567 158.3605 -37.5571 -1061.4504 0.0000 6315.5049 0.0000 10889.3582 0.0000 10889.3582 10889.3582 0.0000 LINE MINIMIZER BRACKET: DX 4.07505e-06 0.00165652 DU -1.28998e-05 5.25794 DUDX -13.5697 2.06004 6341.43 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1410.8572 1373.8815 2729.7574 158.3612 -37.5571 -1061.4521 0.0000 6315.5102 0.0000 10889.3582 0.0000 10889.3582 10889.3582 0.0000 LINE MINIMIZER BRACKET: DX 3.27181e-06 8.03236e-07 DU -1.40069e-05 1.10717e-06 DUDX -13.5697 -1.02079 2.06004 LINE MINIMIZER REDUCING GRADIENT FROM 1551.15 TO 1.55115 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 1411.5720 1371.7594 2733.1450 158.2536 -37.5643 -1061.6489 0.0000 6318.8067 0.0000 10894.3236 0.0000 10894.3236 10894.3236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204957 DU 0 4.96533 DUDX -1551.15 -1551.15 6403.91 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1410.7719 1373.3529 2729.5884 158.2675 -37.5589 -1061.5223 0.0000 6316.1480 0.0000 10889.0475 0.0000 10889.0475 10889.0475 0.0000 LINE MINIMIZER BRACKET: DX 0.000400022 0.00164954 DU -0.310766 5.2761 DUDX -1551.15 -2.10794 6403.91 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1410.7684 1373.1511 2729.6358 158.2391 -37.5596 -1061.5468 0.0000 6316.4118 0.0000 10889.0998 0.0000 10889.0998 10889.0998 0.0000 LINE MINIMIZER BRACKET: DX 0.000400022 0.000164954 DU -0.310766 0.052382 DUDX -1551.15 -2.10794 637.195 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1410.7707 1373.3323 2729.5901 158.2644 -37.5590 -1061.5248 0.0000 6316.1743 0.0000 10889.0480 0.0000 10889.0480 10889.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.000400022 1.64954e-05 DU -0.310766 0.000496162 DUDX -1551.15 -2.10794 61.8095 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1410.7718 1373.3508 2729.5885 158.2672 -37.5589 -1061.5225 0.0000 6316.1506 0.0000 10889.0475 0.0000 10889.0475 10889.0475 0.0000 LINE MINIMIZER BRACKET: DX 0.000400022 1.64954e-06 DU -0.310766 1.45823e-05 DUDX -1551.15 -2.10794 4.2837 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1410.7719 1373.3527 2729.5884 158.2675 -37.5589 -1061.5223 0.0000 6316.1482 0.0000 10889.0475 0.0000 10889.0475 10889.0475 0.0000 LINE MINIMIZER BRACKET: DX 0.000400022 1.64954e-07 DU -0.310766 1.80447e-05 DUDX -1551.15 -2.10794 -1.46878 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1410.7719 1373.3529 2729.5884 158.2675 -37.5589 -1061.5223 0.0000 6316.1480 0.0000 10889.0475 0.0000 10889.0475 10889.0475 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1535.09 TO 1.53509 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1411.2993 1370.4458 2733.1862 158.9718 -37.5687 -1061.7108 0.0000 6319.4744 0.0000 10894.0981 0.0000 10894.0981 10894.0981 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205187 DU 0 5.05063 DUDX -1535.09 -1535.09 6450.76 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1410.6676 1372.6827 2729.4528 158.3304 -37.5612 -1061.6084 0.0000 6316.7815 0.0000 10888.7454 0.0000 10888.7454 10888.7454 0.0000 LINE MINIMIZER BRACKET: DX 0.000394064 0.00165781 DU -0.302044 5.35267 DUDX -1535.09 1.82122 6450.76 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1410.6737 1372.7473 2729.4487 158.3226 -37.5610 -1061.6009 0.0000 6316.7180 0.0000 10888.7483 0.0000 10888.7483 10888.7483 0.0000 LINE MINIMIZER BRACKET: DX 3.94064e-05 0.00165781 DU -0.00292845 5.35267 DUDX -151.808 1.82122 6450.76 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 1410.6682 1372.6891 2729.4523 158.3296 -37.5611 -1061.6077 0.0000 6316.7751 0.0000 10888.7454 0.0000 10888.7454 10888.7454 0.0000 LINE MINIMIZER BRACKET: DX 3.94064e-06 0.00165781 DU -9.1857e-06 5.35267 DUDX -13.5411 1.82122 6450.76 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1410.6677 1372.6841 2729.4527 158.3302 -37.5612 -1061.6082 0.0000 6316.7801 0.0000 10888.7454 0.0000 10888.7454 10888.7454 0.0000 LINE MINIMIZER BRACKET: DX 3.07644e-06 8.64207e-07 DU -9.48051e-06 2.94807e-07 DUDX -13.5411 -1.54782 1.82122 LINE MINIMIZER REDUCING GRADIENT FROM 1463.66 TO 1.46366 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1412.9059 1371.5639 2730.8330 158.4906 -37.5753 -1063.7816 0.0000 6320.1235 0.0000 10892.5600 0.0000 10892.5600 10892.5600 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213137 DU 0 3.81463 DUDX -1463.66 -1463.66 5044.19 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1410.9344 1372.3069 2729.0823 158.2977 -37.5647 -1062.1882 0.0000 6317.5262 0.0000 10888.3946 0.0000 10888.3946 10888.3946 0.0000 LINE MINIMIZER BRACKET: DX 0.000479434 0.00165193 DU -0.35086 4.16549 DUDX -1463.66 -0.121845 5044.19 LINE MINIMIZER REDUCING GRADIENT FROM 1594.76 TO 1.59476 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1410.5175 1371.8815 2730.5948 159.0487 -37.5826 -1062.7984 0.0000 6320.8198 0.0000 10892.4813 0.0000 10892.4813 10892.4813 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192942 DU 0 4.08677 DUDX -1594.76 -1594.76 5830.73 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1410.6292 1372.1008 2728.7000 158.3887 -37.5690 -1062.4135 0.0000 6318.2279 0.0000 10888.0642 0.0000 10888.0642 10888.0642 0.0000 LINE MINIMIZER BRACKET: DX 0.000414362 0.00151506 DU -0.330362 4.41713 DUDX -1594.76 0.189237 5830.73 LINE MINIMIZER REDUCING GRADIENT FROM 1380.14 TO 1.38014 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1410.9090 1369.5799 2732.2453 157.7324 -37.5791 -1062.3357 0.0000 6321.5114 0.0000 10892.0632 0.0000 10892.0632 10892.0632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219641 DU 0 3.99901 DUDX -1380.14 -1380.14 5022.04 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1410.4751 1371.4461 2728.7795 158.1745 -37.5715 -1062.4965 0.0000 6318.9303 0.0000 10887.7375 0.0000 10887.7375 10887.7375 0.0000 LINE MINIMIZER BRACKET: DX 0.000473526 0.00172289 DU -0.326675 4.32569 DUDX -1380.14 0.0984642 5022.04 LINE MINIMIZER REDUCING GRADIENT FROM 1385.48 TO 1.38548 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1410.6027 1371.1531 2729.6975 158.9543 -37.5824 -1063.3534 0.0000 6322.0961 0.0000 10891.5679 0.0000 10891.5679 10891.5679 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217095 DU 0 3.83041 DUDX -1385.48 -1385.48 4918.61 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1410.2585 1371.2687 2728.3701 158.2750 -37.5743 -1062.8125 0.0000 6319.6209 0.0000 10887.4065 0.0000 10887.4065 10887.4065 0.0000 LINE MINIMIZER BRACKET: DX 0.000477449 0.0016935 DU -0.331015 4.16142 DUDX -1385.48 -0.960379 4918.61 LINE MINIMIZER REDUCING GRADIENT FROM 1385.89 TO 1.38589 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 1415.5224 1369.9260 2730.6441 158.7490 -37.5760 -1067.9500 0.0000 6322.7397 0.0000 10892.0553 0.0000 10892.0553 10892.0553 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215727 DU 0 4.64879 DUDX -1385.89 -1385.89 5690.57 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1411.0764 1370.9051 2728.2077 158.3020 -37.5750 -1064.0280 0.0000 6320.2263 0.0000 10887.1144 0.0000 10887.1144 10887.1144 0.0000 LINE MINIMIZER BRACKET: DX 0.00042218 0.00173509 DU -0.292109 4.9409 DUDX -1385.89 1.73731 5690.57 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1410.9900 1370.9392 2728.2106 158.2978 -37.5749 -1063.9111 0.0000 6320.1656 0.0000 10887.1172 0.0000 10887.1172 10887.1172 0.0000 LINE MINIMIZER BRACKET: DX 4.2218e-05 0.00173509 DU -0.00285527 4.9409 DUDX -136.943 1.73731 5690.57 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1411.0677 1370.9085 2728.2079 158.3015 -37.5750 -1064.0164 0.0000 6320.2202 0.0000 10887.1144 0.0000 10887.1144 10887.1144 0.0000 LINE MINIMIZER BRACKET: DX 4.2218e-06 0.00173509 DU -1.66856e-05 4.9409 DUDX -12.13 1.73731 5690.57 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1411.0751 1370.9056 2728.2077 158.3019 -37.5750 -1064.0263 0.0000 6320.2253 0.0000 10887.1144 0.0000 10887.1144 10887.1144 0.0000 LINE MINIMIZER BRACKET: DX 3.57723e-06 6.44565e-07 DU -1.91763e-05 2.49065e-06 DUDX -12.13 -0.379891 1.73731 LINE MINIMIZER REDUCING GRADIENT FROM 1390.08 TO 1.39008 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1406.3675 1370.6343 2729.4967 158.1059 -37.5846 -1059.2560 0.0000 6323.2497 0.0000 10891.0135 0.0000 10891.0135 10891.0135 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212454 DU 0 3.89912 DUDX -1390.08 -1390.08 5067.86 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1409.8314 1370.7301 2727.9378 158.1993 -37.5774 -1063.1973 0.0000 6320.8718 0.0000 10886.7957 0.0000 10886.7957 10886.7957 0.0000 LINE MINIMIZER BRACKET: DX 0.000457823 0.00166672 DU -0.318641 4.21776 DUDX -1390.08 -1.73537 5067.86 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1409.4099 1370.6822 2727.9142 158.1702 -37.5783 -1062.8685 0.0000 6321.1078 0.0000 10886.8376 0.0000 10886.8376 10886.8376 0.0000 LINE MINIMIZER BRACKET: DX 0.000457823 0.000166672 DU -0.318641 0.0418348 DUDX -1390.08 -1.73537 504.042 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1409.7885 1370.7250 2727.9337 158.1962 -37.5775 -1063.1650 0.0000 6320.8953 0.0000 10886.7961 0.0000 10886.7961 10886.7961 0.0000 LINE MINIMIZER BRACKET: DX 0.000457823 1.66672e-05 DU -0.318641 0.00036249 DUDX -1390.08 -1.73537 48.8335 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1409.8272 1370.7296 2727.9374 158.1990 -37.5775 -1063.1941 0.0000 6320.8741 0.0000 10886.7957 0.0000 10886.7957 10886.7957 0.0000 LINE MINIMIZER BRACKET: DX 1.66672e-06 1.50005e-05 DU -6.2666e-06 0.000368756 DUDX -1.73537 3.32146 48.8335 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 1409.8282 1370.7297 2727.9375 158.1991 -37.5775 -1063.1948 0.0000 6320.8736 0.0000 10886.7957 0.0000 10886.7957 10886.7957 0.0000 LINE MINIMIZER BRACKET: DX 1.27584e-06 3.90884e-07 DU -2.32836e-05 1.7017e-05 DUDX -1.73537 2.13552 3.32146 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1409.8285 1370.7298 2727.9375 158.1991 -37.5775 -1063.1951 0.0000 6320.8734 0.0000 10886.7957 0.0000 10886.7957 10886.7957 0.0000 LINE MINIMIZER BRACKET: DX 1.27584e-07 3.90884e-07 DU -2.19119e-06 1.7017e-05 DUDX 1.7484 2.13552 3.32146 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1409.8282 1370.7297 2727.9375 158.1991 -37.5775 -1063.1948 0.0000 6320.8736 0.0000 10886.7957 0.0000 10886.7957 10886.7957 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1437.86 TO 1.43786 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1412.8667 1369.9733 2729.5010 158.3800 -37.5934 -1066.3824 0.0000 6323.9179 0.0000 10890.6631 0.0000 10890.6631 10890.6631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202492 DU 0 3.86733 DUDX -1437.86 -1437.86 5257.57 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1410.2342 1370.4494 2727.7035 158.1735 -37.5813 -1064.0182 0.0000 6321.5222 0.0000 10886.4832 0.0000 10886.4832 10886.4832 0.0000 LINE MINIMIZER BRACKET: DX 0.000434854 0.00159006 DU -0.312493 4.17983 DUDX -1437.86 0.496712 5257.57 LINE MINIMIZER REDUCING GRADIENT FROM 1118.59 TO 1.11859 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1412.3576 1370.2814 2730.8742 158.8314 -37.6013 -1066.5038 0.0000 6324.5526 0.0000 10892.7921 0.0000 10892.7921 10892.7921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00258546 DU 0 6.30889 DUDX -1118.59 -1118.59 6002.7 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1410.3638 1370.3303 2727.4992 158.2047 -37.5847 -1064.5519 0.0000 6321.9943 0.0000 10886.2558 0.0000 10886.2558 10886.2558 0.0000 LINE MINIMIZER BRACKET: DX 0.000406333 0.00217912 DU -0.227398 6.53629 DUDX -1118.59 -0.619832 6002.7 LINE MINIMIZER REDUCING GRADIENT FROM 1042.44 TO 1.04244 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1408.5729 1368.9341 2730.6381 157.5147 -37.5907 -1062.4574 0.0000 6325.0295 0.0000 10890.6413 0.0000 10890.6413 10890.6413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276072 DU 0 4.38543 DUDX -1042.44 -1042.44 4226.76 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1409.7791 1369.9394 2727.4915 157.9967 -37.5862 -1064.2408 0.0000 6322.5907 0.0000 10885.9703 0.0000 10885.9703 10885.9703 0.0000 LINE MINIMIZER BRACKET: DX 0.00054693 0.00221379 DU -0.285485 4.67092 DUDX -1042.44 -1.39674 4226.76 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1409.5747 1369.7972 2727.5767 157.9225 -37.5868 -1064.1004 0.0000 6322.8329 0.0000 10886.0167 0.0000 10886.0167 10886.0167 0.0000 LINE MINIMIZER BRACKET: DX 0.00054693 0.000221379 DU -0.285485 0.0463754 DUDX -1042.44 -1.39674 420.195 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 1409.7579 1369.9247 2727.4977 157.9890 -37.5863 -1064.2271 0.0000 6322.6149 0.0000 10885.9708 0.0000 10885.9708 10885.9708 0.0000 LINE MINIMIZER BRACKET: DX 0.00054693 2.21379e-05 DU -0.285485 0.000443769 DUDX -1042.44 -1.39674 40.7562 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1409.7770 1369.9379 2727.4921 157.9959 -37.5862 -1064.2394 0.0000 6322.5932 0.0000 10885.9704 0.0000 10885.9704 10885.9704 0.0000 LINE MINIMIZER BRACKET: DX 0.00054693 2.21379e-06 DU -0.285485 3.77736e-06 DUDX -1042.44 -1.39674 2.81855 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1409.7787 1369.9390 2727.4916 157.9965 -37.5862 -1064.2405 0.0000 6322.5913 0.0000 10885.9704 0.0000 10885.9704 10885.9704 0.0000 LINE MINIMIZER BRACKET: DX 0.00054693 4.98238e-07 DU -0.285485 2.08722e-06 DUDX -1042.44 -1.39674 -0.448037 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1409.7791 1369.9394 2727.4915 157.9967 -37.5862 -1064.2408 0.0000 6322.5907 0.0000 10885.9703 0.0000 10885.9703 10885.9703 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1270.4 TO 1.2704 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1411.3225 1369.5239 2728.4887 158.0448 -37.5987 -1065.5965 0.0000 6325.5667 0.0000 10889.7513 0.0000 10889.7513 10889.7513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224689 DU 0 3.78098 DUDX -1270.4 -1270.4 4641.26 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1409.8823 1369.7321 2727.1261 157.9430 -37.5893 -1064.6567 0.0000 6323.2256 0.0000 10885.6632 0.0000 10885.6632 10885.6632 0.0000 LINE MINIMIZER BRACKET: DX 0.000483287 0.0017636 DU -0.307108 4.08809 DUDX -1270.4 -0.530594 4641.26 LINE MINIMIZER REDUCING GRADIENT FROM 1306.44 TO 1.30644 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1415.3723 1368.1229 2729.1068 158.9161 -37.6061 -1069.9759 0.0000 6326.2377 0.0000 10890.1740 0.0000 10890.1740 10890.1740 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216535 DU 0 4.51073 DUDX -1306.44 -1306.44 5482.83 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1410.7445 1369.3214 2726.9041 158.0653 -37.5929 -1065.8534 0.0000 6323.8013 0.0000 10885.3903 0.0000 10885.3903 10885.3903 0.0000 LINE MINIMIZER BRACKET: DX 0.000417294 0.00174806 DU -0.27294 4.78367 DUDX -1306.44 -1.80297 5482.83 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1411.1334 1369.1636 2726.8964 158.1257 -37.5943 -1066.3303 0.0000 6324.0432 0.0000 10885.4378 0.0000 10885.4378 10885.4378 0.0000 LINE MINIMIZER BRACKET: DX 0.000417294 0.000174806 DU -0.27294 0.0474522 DUDX -1306.44 -1.80297 544.879 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1410.7827 1369.3053 2726.9010 158.0711 -37.5930 -1065.9018 0.0000 6323.8255 0.0000 10885.3908 0.0000 10885.3908 10885.3908 0.0000 LINE MINIMIZER BRACKET: DX 0.000417294 1.74806e-05 DU -0.27294 0.000451341 DUDX -1306.44 -1.80297 52.8562 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 1410.7483 1369.3198 2726.9037 158.0658 -37.5929 -1065.8583 0.0000 6323.8038 0.0000 10885.3903 0.0000 10885.3903 10885.3903 0.0000 LINE MINIMIZER BRACKET: DX 0.000417294 1.74806e-06 DU -0.27294 5.08373e-06 DUDX -1306.44 -1.80297 3.66288 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1410.7452 1369.3211 2726.9040 158.0654 -37.5929 -1065.8544 0.0000 6323.8018 0.0000 10885.3903 0.0000 10885.3903 10885.3903 0.0000 LINE MINIMIZER BRACKET: DX 0.000417294 3.3449e-07 DU -0.27294 1.0234e-05 DUDX -1306.44 -1.80297 -0.757058 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1410.7445 1369.3214 2726.9041 158.0653 -37.5929 -1065.8534 0.0000 6323.8013 0.0000 10885.3903 0.0000 10885.3903 10885.3903 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1215.46 TO 1.21546 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1406.0075 1368.9518 2728.3860 157.5750 -37.6119 -1060.7313 0.0000 6326.7928 0.0000 10889.3700 0.0000 10889.3700 10889.3700 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232489 DU 0 3.97965 DUDX -1215.46 -1215.46 4665.81 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1409.5279 1369.1355 2726.6575 157.8993 -37.5972 -1064.9452 0.0000 6324.4173 0.0000 10885.0951 0.0000 10885.0951 10885.0951 0.0000 LINE MINIMIZER BRACKET: DX 0.00048268 0.00184221 DU -0.295212 4.27487 DUDX -1215.46 -6.84692 4665.81 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1409.0957 1369.0796 2726.6394 157.8448 -37.5988 -1064.5775 0.0000 6324.6531 0.0000 10885.1364 0.0000 10885.1364 10885.1364 0.0000 LINE MINIMIZER BRACKET: DX 0.00048268 0.000184221 DU -0.295212 0.0413286 DUDX -1215.46 -6.84692 455.882 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1409.4839 1369.1295 2726.6538 157.8936 -37.5974 -1064.9090 0.0000 6324.4408 0.0000 10885.0954 0.0000 10885.0954 10885.0954 0.0000 LINE MINIMIZER BRACKET: DX 0.00048268 1.84221e-05 DU -0.295212 0.000275157 DUDX -1215.46 -6.84692 39.3884 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1409.5209 1369.1345 2726.6569 157.8984 -37.5972 -1064.9395 0.0000 6324.4210 0.0000 10885.0951 0.0000 10885.0951 10885.0951 0.0000 LINE MINIMIZER BRACKET: DX 2.89524e-06 1.55269e-05 DU -1.83753e-05 0.000293532 DUDX -6.84692 0.418941 39.3884 LINE MINIMIZER REDUCING GRADIENT FROM 1279.76 TO 1.27976 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1415.4385 1366.6854 2729.4901 158.7500 -37.5973 -1070.3198 0.0000 6327.4784 0.0000 10889.9253 0.0000 10889.9253 10889.9253 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220686 DU 0 4.83022 DUDX -1279.76 -1279.76 5668.41 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1410.4034 1368.5813 2726.5718 157.9897 -37.5976 -1066.0949 0.0000 6324.9804 0.0000 10884.8341 0.0000 10884.8341 10884.8341 0.0000 LINE MINIMIZER BRACKET: DX 0.000407131 0.00179973 DU -0.260975 5.0912 DUDX -1279.76 -2.15988 5668.41 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 1410.8237 1368.3513 2726.6215 158.0395 -37.5977 -1066.5821 0.0000 6325.2283 0.0000 10884.8845 0.0000 10884.8845 10884.8845 0.0000 LINE MINIMIZER BRACKET: DX 0.000407131 0.000179973 DU -0.260975 0.0504432 DUDX -1279.76 -2.15988 562.937 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1410.4446 1368.5579 2726.5744 157.9944 -37.5976 -1066.1443 0.0000 6325.0052 0.0000 10884.8346 0.0000 10884.8346 10884.8346 0.0000 LINE MINIMIZER BRACKET: DX 0.000407131 1.79973e-05 DU -0.260975 0.000481534 DUDX -1279.76 -2.15988 54.3393 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1410.4075 1368.5789 2726.5720 157.9901 -37.5976 -1066.0998 0.0000 6324.9829 0.0000 10884.8341 0.0000 10884.8341 10884.8341 0.0000 LINE MINIMIZER BRACKET: DX 0.000407131 1.79973e-06 DU -0.260975 2.24296e-06 DUDX -1279.76 -2.15988 3.48999 LINE MINIMIZER REDUCING GRADIENT FROM 1192.63 TO 1.19263 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1411.2534 1368.9702 2728.3649 158.2784 -37.6015 -1067.5651 0.0000 6328.0232 0.0000 10889.7235 0.0000 10889.7235 10889.7235 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235774 DU 0 4.88941 DUDX -1192.63 -1192.63 5366.04 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1410.3760 1368.5439 2726.2155 157.9758 -37.5986 -1066.4698 0.0000 6325.5332 0.0000 10884.5760 0.0000 10884.5760 10884.5760 0.0000 LINE MINIMIZER BRACKET: DX 0.000430432 0.00192731 DU -0.258136 5.14755 DUDX -1192.63 -6.10302 5366.04 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1410.3888 1368.5436 2726.1540 157.9791 -37.5991 -1066.6206 0.0000 6325.7803 0.0000 10884.6261 0.0000 10884.6261 10884.6261 0.0000 LINE MINIMIZER BRACKET: DX 0.000430432 0.000192731 DU -0.258136 0.0501374 DUDX -1192.63 -6.10302 526.459 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1410.3766 1368.5435 2726.2066 157.9759 -37.5987 -1066.4853 0.0000 6325.5579 0.0000 10884.5764 0.0000 10884.5764 10884.5764 0.0000 LINE MINIMIZER BRACKET: DX 0.000430432 1.92731e-05 DU -0.258136 0.000402756 DUDX -1192.63 -6.10302 47.1159 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1410.3761 1368.5439 2726.2144 157.9758 -37.5986 -1066.4716 0.0000 6325.5360 0.0000 10884.5760 0.0000 10884.5760 10884.5760 0.0000 LINE MINIMIZER BRACKET: DX 2.1782e-06 1.70949e-05 DU -4.70032e-06 0.000407456 DUDX -6.10302 -0.0887534 47.1159 LINE MINIMIZER REDUCING GRADIENT FROM 1274.43 TO 1.27443 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1408.3072 1366.4781 2729.4152 158.3822 -37.5947 -1064.4761 0.0000 6328.6182 0.0000 10889.1301 0.0000 10889.1301 10889.1301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220679 DU 0 4.55413 DUDX -1274.43 -1274.43 5421.67 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1409.7589 1368.0255 2726.1500 157.9879 -37.5983 -1066.1368 0.0000 6326.1193 0.0000 10884.3064 0.0000 10884.3064 10884.3064 0.0000 LINE MINIMIZER BRACKET: DX 0.000421253 0.00178553 DU -0.269543 4.82367 DUDX -1274.43 -4.77529 5421.67 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 1409.5288 1367.8234 2726.2184 158.0024 -37.5981 -1065.9885 0.0000 6326.3672 0.0000 10884.3537 0.0000 10884.3537 10884.3537 0.0000 LINE MINIMIZER BRACKET: DX 0.000421253 0.000178553 DU -0.269543 0.0472743 DUDX -1274.43 -4.77529 534.374 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1409.7350 1368.0048 2726.1542 157.9891 -37.5983 -1066.1222 0.0000 6326.1441 0.0000 10884.3068 0.0000 10884.3068 10884.3068 0.0000 LINE MINIMIZER BRACKET: DX 0.000421253 1.78553e-05 DU -0.269543 0.000396522 DUDX -1274.43 -4.77529 49.111 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1409.7565 1368.0234 2726.1504 157.9880 -37.5983 -1066.1354 0.0000 6326.1218 0.0000 10884.3064 0.0000 10884.3064 10884.3064 0.0000 LINE MINIMIZER BRACKET: DX 0.000421253 1.78553e-06 DU -0.269543 1.47151e-05 DUDX -1274.43 -4.77529 0.613073 LINE MINIMIZER REDUCING GRADIENT FROM 1124.08 TO 1.12408 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1412.8074 1366.5449 2730.2939 158.4419 -37.6101 -1068.4800 0.0000 6329.1879 0.0000 10891.1859 0.0000 10891.1859 10891.1859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250841 DU 0 6.87948 DUDX -1124.08 -1124.08 6634.8 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1410.0319 1367.7099 2725.9255 157.9834 -37.6003 -1066.5134 0.0000 6326.5633 0.0000 10884.1004 0.0000 10884.1004 10884.1004 0.0000 LINE MINIMIZER BRACKET: DX 0.000364612 0.0021438 DU -0.206051 7.08553 DUDX -1124.08 -5.63287 6634.8 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1410.2204 1367.5413 2725.9238 157.9919 -37.6015 -1066.7297 0.0000 6326.8235 0.0000 10884.1698 0.0000 10884.1698 10884.1698 0.0000 LINE MINIMIZER BRACKET: DX 0.000364612 0.00021438 DU -0.206051 0.0694122 DUDX -1124.08 -5.63287 653.374 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1410.0499 1367.6926 2725.9210 157.9839 -37.6004 -1066.5352 0.0000 6326.5893 0.0000 10884.1009 0.0000 10884.1009 10884.1009 0.0000 LINE MINIMIZER BRACKET: DX 0.000364612 2.1438e-05 DU -0.206051 0.000571714 DUDX -1124.08 -5.63287 60.2206 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1410.0337 1367.7082 2725.9250 157.9835 -37.6003 -1066.5155 0.0000 6326.5659 0.0000 10884.1004 0.0000 10884.1004 10884.1004 0.0000 LINE MINIMIZER BRACKET: DX 0.000364612 2.1438e-06 DU -0.206051 2.38884e-06 DUDX -1124.08 -5.63287 0.952008 LINE MINIMIZER REDUCING GRADIENT FROM 1001.11 TO 1.00111 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1411.8801 1367.2568 2729.0865 158.9274 -37.6105 -1068.7094 0.0000 6329.6588 0.0000 10890.4897 0.0000 10890.4897 10890.4897 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283679 DU 0 6.38935 DUDX -1001.11 -1001.11 5523.71 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1410.1186 1367.5360 2725.6789 158.0569 -37.6022 -1066.9443 0.0000 6327.0371 0.0000 10883.8809 0.0000 10883.8809 10883.8809 0.0000 LINE MINIMIZER BRACKET: DX 0.000436454 0.00240034 DU -0.219455 6.6088 DUDX -1001.11 -4.08746 5523.71 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 1410.1961 1367.4572 2725.6565 158.1084 -37.6032 -1067.1660 0.0000 6327.2970 0.0000 10883.9458 0.0000 10883.9458 10883.9458 0.0000 LINE MINIMIZER BRACKET: DX 0.000436454 0.000240034 DU -0.219455 0.0649186 DUDX -1001.11 -4.08746 545.233 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1410.1254 1367.5276 2725.6730 158.0617 -37.6023 -1066.9669 0.0000 6327.0631 0.0000 10883.8815 0.0000 10883.8815 10883.8815 0.0000 LINE MINIMIZER BRACKET: DX 0.000436454 2.40034e-05 DU -0.219455 0.0005497 DUDX -1001.11 -4.08746 50.8109 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1410.1193 1367.5351 2725.6783 158.0573 -37.6023 -1066.9465 0.0000 6327.0397 0.0000 10883.8809 0.0000 10883.8809 10883.8809 0.0000 LINE MINIMIZER BRACKET: DX 2.40034e-06 2.1603e-05 DU -1.59692e-05 0.000565669 DUDX -4.08746 1.40205 50.8109 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1410.1192 1367.5352 2725.6783 158.0573 -37.6022 -1066.9463 0.0000 6327.0395 0.0000 10883.8809 0.0000 10883.8809 10883.8809 0.0000 LINE MINIMIZER BRACKET: DX 2.40034e-07 2.1603e-05 DU -1.49206e-05 0.000565669 DUDX 0.85308 1.40205 50.8109 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1410.1193 1367.5351 2725.6783 158.0573 -37.6023 -1066.9465 0.0000 6327.0397 0.0000 10883.8809 0.0000 10883.8809 10883.8809 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1180.54 TO 1.18054 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1409.9577 1366.1579 2728.3299 158.6219 -37.5956 -1066.3226 0.0000 6330.1907 0.0000 10889.3400 0.0000 10889.3400 10889.3400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241386 DU 0 5.45909 DUDX -1180.54 -1180.54 5730.56 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1409.8443 1367.1772 2725.5097 158.0937 -37.6015 -1066.9632 0.0000 6327.5749 0.0000 10883.6351 0.0000 10883.6351 10883.6351 0.0000 LINE MINIMIZER BRACKET: DX 0.000413943 0.00199992 DU -0.245837 5.70493 DUDX -1180.54 -6.49962 5730.56 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1409.7481 1367.0223 2725.5199 158.1203 -37.6011 -1066.9529 0.0000 6327.8342 0.0000 10883.6906 0.0000 10883.6906 10883.6906 0.0000 LINE MINIMIZER BRACKET: DX 0.000413943 0.000199992 DU -0.245837 0.0555605 DUDX -1180.54 -6.49962 562.238 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1409.8336 1367.1611 2725.5080 158.0961 -37.6015 -1066.9627 0.0000 6327.6008 0.0000 10883.6355 0.0000 10883.6355 10883.6355 0.0000 LINE MINIMIZER BRACKET: DX 0.000413943 1.99992e-05 DU -0.245837 0.000443653 DUDX -1180.54 -6.49962 50.3285 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1409.8431 1367.1753 2725.5094 158.0940 -37.6015 -1066.9631 0.0000 6327.5778 0.0000 10883.6351 0.0000 10883.6351 10883.6351 0.0000 LINE MINIMIZER BRACKET: DX 2.26592e-06 1.77333e-05 DU -2.48054e-06 0.000446133 DUDX -6.49962 -0.0614669 50.3285 LINE MINIMIZER REDUCING GRADIENT FROM 934.642 TO 0.934642 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 1408.5014 1366.8487 2729.6605 158.2482 -37.5964 -1065.3835 0.0000 6330.6615 0.0000 10890.9404 0.0000 10890.9404 10890.9404 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305673 DU 0 7.30528 DUDX -934.642 -934.642 5730.05 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1409.4750 1367.0270 2725.3637 158.0416 -37.6011 -1066.8796 0.0000 6328.0069 0.0000 10883.4335 0.0000 10883.4335 10883.4335 0.0000 LINE MINIMIZER BRACKET: DX 0.000429676 0.00262706 DU -0.201543 7.50683 DUDX -934.642 -3.28219 5730.05 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1409.2789 1366.9528 2725.3915 158.0215 -37.6008 -1066.8062 0.0000 6328.2699 0.0000 10883.5075 0.0000 10883.5075 10883.5075 0.0000 LINE MINIMIZER BRACKET: DX 0.000429676 0.000262706 DU -0.201543 0.0740197 DUDX -934.642 -3.28219 566.991 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1409.4544 1367.0190 2725.3625 158.0392 -37.6011 -1066.8730 0.0000 6328.0331 0.0000 10883.4342 0.0000 10883.4342 10883.4342 0.0000 LINE MINIMIZER BRACKET: DX 0.000429676 2.62706e-05 DU -0.201543 0.000655841 DUDX -934.642 -3.28219 53.7171 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1409.4730 1367.0262 2725.3635 158.0414 -37.6011 -1066.8789 0.0000 6328.0095 0.0000 10883.4335 0.0000 10883.4335 10883.4335 0.0000 LINE MINIMIZER BRACKET: DX 2.62706e-06 2.36435e-05 DU -5.78121e-06 0.000661622 DUDX -3.28219 2.41747 53.7171 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1409.4735 1367.0264 2725.3636 158.0414 -37.6011 -1066.8791 0.0000 6328.0088 0.0000 10883.4335 0.0000 10883.4335 10883.4335 0.0000 LINE MINIMIZER BRACKET: DX 1.93946e-06 6.87599e-07 DU -1.24119e-05 6.63071e-06 DUDX -3.28219 0.925648 2.41747 LINE MINIMIZER REDUCING GRADIENT FROM 958.275 TO 0.958275 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1413.6209 1366.0251 2727.8118 159.2378 -37.6037 -1070.6322 0.0000 6331.1472 0.0000 10889.6069 0.0000 10889.6069 10889.6069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00299383 DU 0 6.17343 DUDX -958.275 -958.275 5091.72 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1409.8743 1366.7312 2725.1337 158.1639 -37.6019 -1067.5972 0.0000 6328.5014 0.0000 10883.2054 0.0000 10883.2054 10883.2054 0.0000 LINE MINIMIZER BRACKET: DX 0.000474934 0.0025189 DU -0.228102 6.40154 DUDX -958.275 -2.01957 5091.72 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1410.1262 1366.5954 2725.1060 158.2392 -37.6023 -1067.9592 0.0000 6328.7636 0.0000 10883.2688 0.0000 10883.2688 10883.2688 0.0000 LINE MINIMIZER BRACKET: DX 0.000474934 0.00025189 DU -0.228102 0.0634363 DUDX -958.275 -2.01957 505.603 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1409.8983 1366.7169 2725.1280 158.1711 -37.6020 -1067.6340 0.0000 6328.5276 0.0000 10883.2060 0.0000 10883.2060 10883.2060 0.0000 LINE MINIMIZER BRACKET: DX 0.000474934 2.5189e-05 DU -0.228102 0.000580579 DUDX -958.275 -2.01957 48.7278 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 1409.8767 1366.7297 2725.1331 158.1646 -37.6019 -1067.6008 0.0000 6328.5041 0.0000 10883.2054 0.0000 10883.2054 10883.2054 0.0000 LINE MINIMIZER BRACKET: DX 0.000474934 2.5189e-06 DU -0.228102 1.05418e-05 DUDX -958.275 -2.01957 3.055 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1409.8747 1366.7309 2725.1336 158.1640 -37.6019 -1067.5978 0.0000 6328.5019 0.0000 10883.2054 0.0000 10883.2054 10883.2054 0.0000 LINE MINIMIZER BRACKET: DX 0.000474934 4.09939e-07 DU -0.228102 1.12049e-05 DUDX -958.275 -2.01957 -1.1937 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1409.8743 1366.7312 2725.1337 158.1639 -37.6019 -1067.5972 0.0000 6328.5014 0.0000 10883.2054 0.0000 10883.2054 10883.2054 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 956.989 TO 0.956989 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1407.0654 1367.5828 2728.9948 158.0235 -37.6172 -1064.5048 0.0000 6331.7265 0.0000 10891.2710 0.0000 10891.2710 10891.2710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030366 DU 0 8.06559 DUDX -956.989 -956.989 6294.74 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1409.2732 1366.7239 2724.9431 158.0666 -37.6043 -1067.3146 0.0000 6328.9240 0.0000 10883.0119 0.0000 10883.0119 10883.0119 0.0000 LINE MINIMIZER BRACKET: DX 0.000402146 0.00263446 DU -0.193528 8.25912 DUDX -956.989 -5.18614 6294.74 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1408.9173 1366.7391 2724.9337 158.0158 -37.6058 -1067.1089 0.0000 6329.2015 0.0000 10883.0928 0.0000 10883.0928 10883.0928 0.0000 LINE MINIMIZER BRACKET: DX 0.000402146 0.000263446 DU -0.193528 0.0809039 DUDX -956.989 -5.18614 619.686 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1409.2363 1366.7248 2724.9380 158.0610 -37.6045 -1067.2948 0.0000 6328.9517 0.0000 10883.0126 0.0000 10883.0126 10883.0126 0.0000 LINE MINIMIZER BRACKET: DX 0.000402146 2.63446e-05 DU -0.193528 0.000686102 DUDX -956.989 -5.18614 57.2527 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1409.2695 1366.7240 2724.9426 158.0660 -37.6043 -1067.3127 0.0000 6328.9268 0.0000 10883.0119 0.0000 10883.0119 10883.0119 0.0000 LINE MINIMIZER BRACKET: DX 2.63446e-06 2.37101e-05 DU -1.32522e-05 0.000699354 DUDX -5.18614 1.05725 57.2527 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1409.2699 1366.7240 2724.9426 158.0661 -37.6043 -1067.3129 0.0000 6328.9265 0.0000 10883.0119 0.0000 10883.0119 10883.0119 0.0000 LINE MINIMIZER BRACKET: DX 2.37101e-06 2.63446e-07 DU -1.54539e-05 2.20172e-06 DUDX -5.18614 0.432916 1.05725 LINE MINIMIZER REDUCING GRADIENT FROM 760.454 TO 0.760454 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1412.2225 1365.7590 2730.3336 157.9623 -37.6152 -1068.9196 0.0000 6332.2557 0.0000 10891.9982 0.0000 10891.9982 10891.9982 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384056 DU 0 8.98637 DUDX -760.454 -760.454 5447.46 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 1409.4230 1366.4961 2724.8388 157.9787 -37.6060 -1067.6284 0.0000 6329.3303 0.0000 10882.8324 0.0000 10882.8324 10882.8324 0.0000 LINE MINIMIZER BRACKET: DX 0.000471013 0.00336955 DU -0.179427 9.1658 DUDX -760.454 -1.32316 5447.46 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1409.5683 1366.3518 2724.8957 157.9290 -37.6072 -1067.8340 0.0000 6329.6199 0.0000 10882.9235 0.0000 10882.9235 10882.9235 0.0000 LINE MINIMIZER BRACKET: DX 0.000471013 0.000336955 DU -0.179427 0.091092 DUDX -760.454 -1.32316 542.067 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1409.4362 1366.4810 2724.8396 157.9732 -37.6061 -1067.6497 0.0000 6329.3592 0.0000 10882.8333 0.0000 10882.8333 10882.8333 0.0000 LINE MINIMIZER BRACKET: DX 0.000471013 3.36955e-05 DU -0.179427 0.000874761 DUDX -760.454 -1.32316 53.0039 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1409.4243 1366.4946 2724.8389 157.9781 -37.6060 -1067.6306 0.0000 6329.3332 0.0000 10882.8324 0.0000 10882.8324 10882.8324 0.0000 LINE MINIMIZER BRACKET: DX 0.000471013 3.36955e-06 DU -0.179427 6.64611e-06 DUDX -760.454 -1.32316 4.10943 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1409.4232 1366.4958 2724.8388 157.9786 -37.6060 -1067.6289 0.0000 6329.3309 0.0000 10882.8324 0.0000 10882.8324 10882.8324 0.0000 LINE MINIMIZER BRACKET: DX 0.000471013 6.76434e-07 DU -0.179427 1.68281e-06 DUDX -760.454 -1.32316 -0.232555 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1409.4230 1366.4961 2724.8388 157.9787 -37.6060 -1067.6284 0.0000 6329.3303 0.0000 10882.8324 0.0000 10882.8324 10882.8324 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 941.155 TO 0.941155 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1409.5787 1366.0770 2728.3318 158.2757 -37.6087 -1067.5241 0.0000 6332.6334 0.0000 10889.7638 0.0000 10889.7638 10889.7638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00311745 DU 0 6.93136 DUDX -941.155 -941.155 5400.83 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1409.1928 1366.2998 2724.6661 157.9530 -37.6068 -1067.7072 0.0000 6329.8161 0.0000 10882.6136 0.0000 10882.6136 10882.6136 0.0000 LINE MINIMIZER BRACKET: DX 0.000463573 0.00265388 DU -0.21881 7.15017 DUDX -941.155 -2.66956 5400.83 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1409.1008 1366.2084 2724.6756 157.9492 -37.6073 -1067.7375 0.0000 6330.0950 0.0000 10882.6843 0.0000 10882.6843 10882.6843 0.0000 LINE MINIMIZER BRACKET: DX 0.000463573 0.000265388 DU -0.21881 0.0706578 DUDX -941.155 -2.66956 535.2 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1409.1823 1366.2899 2724.6635 157.9522 -37.6069 -1067.7107 0.0000 6329.8439 0.0000 10882.6143 0.0000 10882.6143 10882.6143 0.0000 LINE MINIMIZER BRACKET: DX 0.000463573 2.65388e-05 DU -0.21881 0.000642401 DUDX -941.155 -2.66956 51.097 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 1409.1917 1366.2988 2724.6658 157.9529 -37.6069 -1067.7075 0.0000 6329.8188 0.0000 10882.6136 0.0000 10882.6136 10882.6136 0.0000 LINE MINIMIZER BRACKET: DX 2.65388e-06 2.38849e-05 DU -1.36131e-06 0.000643762 DUDX -2.66956 2.7069 51.097 LINE MINIMIZER REDUCING GRADIENT FROM 1062.05 TO 1.06205 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1411.6823 1366.6546 2727.3398 158.9583 -37.5942 -1070.6094 0.0000 6333.1537 0.0000 10889.5850 0.0000 10889.5850 10889.5850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276566 DU 0 6.97141 DUDX -1062.05 -1062.05 6127.45 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1409.3808 1366.2373 2724.2382 158.0272 -37.6054 -1068.1910 0.0000 6330.3077 0.0000 10882.3947 0.0000 10882.3947 10882.3947 0.0000 LINE MINIMIZER BRACKET: DX 0.000409916 0.00235574 DU -0.218888 7.1903 DUDX -1062.05 -5.43363 6127.45 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1409.5178 1366.2200 2724.1214 158.0816 -37.6045 -1068.4606 0.0000 6330.5895 0.0000 10882.4651 0.0000 10882.4651 10882.4651 0.0000 LINE MINIMIZER BRACKET: DX 0.000409916 0.000235574 DU -0.218888 0.0703888 DUDX -1062.05 -5.43363 603.17 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1409.3936 1366.2350 2724.2222 158.0322 -37.6053 -1068.2183 0.0000 6330.3359 0.0000 10882.3953 0.0000 10882.3953 10882.3953 0.0000 LINE MINIMIZER BRACKET: DX 0.000409916 2.35574e-05 DU -0.218888 0.00058439 DUDX -1062.05 -5.43363 55.3803 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1409.3821 1366.2371 2724.2365 158.0277 -37.6054 -1068.1938 0.0000 6330.3105 0.0000 10882.3947 0.0000 10882.3947 10882.3947 0.0000 LINE MINIMIZER BRACKET: DX 2.35574e-06 2.12017e-05 DU -4.72237e-06 0.000589112 DUDX -5.43363 0.647308 55.3803 LINE MINIMIZER REDUCING GRADIENT FROM 1102.99 TO 1.10299 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1410.6769 1364.7497 2727.4786 158.1025 -37.5796 -1068.5357 0.0000 6333.6538 0.0000 10888.5461 0.0000 10888.5461 10888.5461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00269716 DU 0 6.15139 DUDX -1102.99 -1102.99 5684.92 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1409.3771 1365.8709 2723.9795 157.9685 -37.6017 -1068.2926 0.0000 6330.8494 0.0000 10882.1511 0.0000 10882.1511 10882.1511 0.0000 LINE MINIMIZER BRACKET: DX 0.000439601 0.00225756 DU -0.243672 6.39506 DUDX -1102.99 -5.08966 5684.92 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1409.4071 1365.7015 2723.9658 157.9489 -37.5998 -1068.3369 0.0000 6331.1271 0.0000 10882.2137 0.0000 10882.2137 10882.2137 0.0000 LINE MINIMIZER BRACKET: DX 0.000439601 0.000225756 DU -0.243672 0.0626484 DUDX -1102.99 -5.08966 560.022 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1409.3791 1365.8534 2723.9745 157.9662 -37.6015 -1068.2972 0.0000 6330.8771 0.0000 10882.1516 0.0000 10882.1516 10882.1516 0.0000 LINE MINIMIZER BRACKET: DX 0.000439601 2.25756e-05 DU -0.243672 0.000527582 DUDX -1102.99 -5.08966 51.3823 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 1409.3773 1365.8691 2723.9790 157.9683 -37.6017 -1068.2930 0.0000 6330.8522 0.0000 10882.1511 0.0000 10882.1511 10882.1511 0.0000 LINE MINIMIZER BRACKET: DX 0.000439601 2.25756e-06 DU -0.243672 5.04538e-06 DUDX -1102.99 -5.08966 0.557152 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1285.21 TO 1.28521 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1418.2330 1379.0136 2935.0409 174.2286 -37.6095 -1053.5962 0.0000 6330.7891 0.0000 11146.0995 0.0000 11146.0995 11146.0995 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0082056 DU 0 263.948 DUDX -1285.21 -1285.21 63769.8 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1408.5003 1366.1820 2725.6466 158.0636 -37.6024 -1067.6670 0.0000 6330.8444 0.0000 10883.9676 0.0000 10883.9676 10883.9676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00082056 DU 0 1.81651 DUDX -1285.21 -1285.21 5705.5 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1409.1873 1365.9103 2723.9400 157.9599 -37.6018 -1068.1920 0.0000 6330.8507 0.0000 10882.0544 0.0000 10882.0544 10882.0544 0.0000 LINE MINIMIZER BRACKET: DX 0.000150701 0.000669858 DU -0.0967065 1.91321 DUDX -1285.21 1.56723 5705.5 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1409.2057 1365.9059 2723.9369 157.9602 -37.6018 -1068.2024 0.0000 6330.8509 0.0000 10882.0553 0.0000 10882.0553 10882.0553 0.0000 LINE MINIMIZER BRACKET: DX 1.50701e-05 0.000669858 DU -0.000940088 1.91321 DUDX -127.071 1.56723 5705.5 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1409.1891 1365.9099 2723.9396 157.9599 -37.6018 -1068.1931 0.0000 6330.8507 0.0000 10882.0544 0.0000 10882.0544 10882.0544 0.0000 LINE MINIMIZER BRACKET: DX 1.50701e-06 0.000669858 DU -2.94802e-06 1.91321 DUDX -11.2961 1.56723 5705.5 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1409.1877 1365.9102 2723.9399 157.9599 -37.6018 -1068.1923 0.0000 6330.8507 0.0000 10882.0544 0.0000 10882.0544 10882.0544 0.0000 LINE MINIMIZER BRACKET: DX 1.17185e-06 3.35161e-07 DU -3.59876e-06 6.5074e-07 DUDX -11.2961 -1.29358 1.56723 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1409.1876 1365.9102 2723.9399 157.9599 -37.6018 -1068.1922 0.0000 6330.8507 0.0000 10882.0544 0.0000 10882.0544 10882.0544 0.0000 LINE MINIMIZER BRACKET: DX 1.17185e-06 6.70074e-08 DU -3.59876e-06 5.73951e-06 DUDX -11.2961 -1.29358 -0.721634 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1409.1877 1365.9102 2723.9399 157.9599 -37.6018 -1068.1923 0.0000 6330.8507 0.0000 10882.0544 0.0000 10882.0544 10882.0544 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 311.29 TO 0.31129 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1727.4315 1486.6529 3112.8172 203.4763 -37.6810 -1050.8508 0.0000 6330.2983 0.0000 11772.1445 0.0000 11772.1445 11772.1445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0522851 DU 0 890.09 DUDX -311.29 -311.29 34119.3 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 1412.2355 1366.2455 2728.5984 158.0590 -37.6097 -1068.7186 0.0000 6330.7768 0.0000 10889.5870 0.0000 10889.5870 10889.5870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00522851 DU 0 7.53264 DUDX -311.29 -311.29 3191.3 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1409.2056 1365.8263 2724.0535 157.9251 -37.6026 -1068.2678 0.0000 6330.8431 0.0000 10881.9833 0.0000 10881.9833 10881.9833 0.0000 LINE MINIMIZER BRACKET: DX 0.000522851 0.00470566 DU -0.0710983 7.60374 DUDX -311.29 39.3234 3191.3 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1409.2004 1365.8344 2724.0369 157.9285 -37.6025 -1068.2596 0.0000 6330.8440 0.0000 10881.9821 0.0000 10881.9821 10881.9821 0.0000 LINE MINIMIZER BRACKET: DX 0.000464209 5.86413e-05 DU -0.0722641 0.00116578 DUDX -311.29 0.00323711 39.3234 LINE MINIMIZER REDUCING GRADIENT FROM 309.016 TO 0.309016 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1497.0379 1422.3887 2865.2393 175.0504 -37.6344 -1054.3610 0.0000 6330.3315 0.0000 11198.0524 0.0000 11198.0524 11198.0524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0306174 DU 0 316.07 DUDX -309.016 -309.016 20922.3 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1409.9139 1366.2896 2724.8540 158.0025 -37.6059 -1067.9433 0.0000 6330.7831 0.0000 10884.2940 0.0000 10884.2940 10884.2940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00306174 DU 0 2.31188 DUDX -309.016 -309.016 1819.22 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1409.1930 1365.8288 2723.9713 157.9166 -37.6030 -1068.2282 0.0000 6330.8350 0.0000 10881.9134 0.0000 10881.9134 10881.9134 0.0000 LINE MINIMIZER BRACKET: DX 0.000444564 0.00261717 DU -0.0686822 2.38056 DUDX -309.016 -0.00870813 1819.22 LINE MINIMIZER REDUCING GRADIENT FROM 295.971 TO 0.295971 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1424.3487 1391.3980 2826.1329 171.5268 -37.5243 -1043.0654 0.0000 6330.2367 0.0000 11063.0533 0.0000 11063.0533 11063.0533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0220118 DU 0 181.14 DUDX -295.971 -295.971 16769.1 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1407.6971 1365.8363 2724.5748 158.2023 -37.5953 -1066.3561 0.0000 6330.7691 0.0000 10883.1283 0.0000 10883.1283 10883.1283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220118 DU 0 1.21488 DUDX -295.971 -295.971 1400.4 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1408.8838 1365.7893 2723.9240 157.9493 -37.6017 -1067.9115 0.0000 6330.8234 0.0000 10881.8565 0.0000 10881.8565 10881.8565 0.0000 LINE MINIMIZER BRACKET: DX 0.000384178 0.001817 DU -0.0568853 1.27177 DUDX -295.971 -0.143061 1400.4 LINE MINIMIZER REDUCING GRADIENT FROM 308.433 TO 0.308433 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1443.9469 1378.2455 2754.0072 164.0093 -37.4903 -1074.1395 0.0000 6330.3954 0.0000 10958.9745 0.0000 10958.9745 10958.9745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0163488 DU 0 77.118 DUDX -308.433 -308.433 9733.96 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 1410.1803 1365.5668 2724.0330 158.1222 -37.5907 -1068.9124 0.0000 6330.7761 0.0000 10882.1753 0.0000 10882.1753 10882.1753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00163488 DU 0 0.318791 DUDX -308.433 -308.433 698.312 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1409.2288 1365.6865 2723.8886 157.9920 -37.5983 -1068.2271 0.0000 6330.8088 0.0000 10881.7793 0.0000 10881.7793 10881.7793 0.0000 LINE MINIMIZER BRACKET: DX 0.000500817 0.00113406 DU -0.0772274 0.396018 DUDX -308.433 0.0335709 698.312 LINE MINIMIZER REDUCING GRADIENT FROM 324.285 TO 0.324285 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1423.9124 1373.5125 2742.8483 159.2081 -37.5408 -1065.6736 0.0000 6330.6793 0.0000 10926.9462 0.0000 10926.9462 10926.9462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0128728 DU 0 45.1669 DUDX -324.285 -324.285 7345.51 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1409.5895 1365.6165 2723.9489 157.8500 -37.5927 -1068.3496 0.0000 6330.7923 0.0000 10881.8549 0.0000 10881.8549 10881.8549 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128728 DU 0 0.0755623 DUDX -324.285 -324.285 441.724 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1409.3514 1365.6337 2723.8644 157.9248 -37.5959 -1068.2892 0.0000 6330.8017 0.0000 10881.6909 0.0000 10881.6909 10881.6909 0.0000 LINE MINIMIZER BRACKET: DX 0.000544991 0.000742289 DU -0.088354 0.163916 DUDX -324.285 -0.00628235 441.724 LINE MINIMIZER REDUCING GRADIENT FROM 374.039 TO 0.374039 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1408.6372 1369.4636 2737.1052 160.5108 -37.5739 -1051.8799 0.0000 6330.7851 0.0000 10917.0482 0.0000 10917.0482 10917.0482 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00977722 DU 0 35.3572 DUDX -374.039 -374.039 7614.48 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1408.4045 1365.3980 2723.6912 158.0007 -37.5939 -1066.9828 0.0000 6330.7970 0.0000 10881.7148 0.0000 10881.7148 10881.7148 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000977722 DU 0 0.0238043 DUDX -374.039 -374.039 422.8 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1408.8827 1365.5059 2723.7416 157.9553 -37.5950 -1067.6849 0.0000 6330.7994 0.0000 10881.6051 0.0000 10881.6051 10881.6051 0.0000 LINE MINIMIZER BRACKET: DX 0.000458985 0.000518737 DU -0.0858568 0.109661 DUDX -374.039 -0.0169067 422.8 LINE MINIMIZER REDUCING GRADIENT FROM 447.466 TO 0.447466 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1423.9365 1370.3270 2734.8890 159.2101 -37.5699 -1072.8241 0.0000 6330.6701 0.0000 10908.6388 0.0000 10908.6388 10908.6388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00743754 DU 0 27.0337 DUDX -447.466 -447.466 7707.22 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1409.7570 1365.5324 2723.6437 157.9326 -37.5926 -1068.4800 0.0000 6330.7836 0.0000 10881.5767 0.0000 10881.5767 10881.5767 0.0000 LINE MINIMIZER BRACKET: DX 0.000743754 0.00669378 DU -0.0284083 27.0621 DUDX -447.466 370.946 7707.22 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 1409.3433 1365.5079 2723.6546 157.9388 -37.5937 -1068.1274 0.0000 6330.7907 0.0000 10881.5141 0.0000 10881.5141 10881.5141 0.0000 LINE MINIMIZER BRACKET: DX 0.000406594 0.00033716 DU -0.090956 0.0625477 DUDX -447.466 0.0397843 370.946 LINE MINIMIZER REDUCING GRADIENT FROM 435.198 TO 0.435198 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1421.7982 1369.4992 2733.3620 158.1369 -37.5274 -1072.5610 0.0000 6330.6706 0.0000 10903.3786 0.0000 10903.3786 10903.3786 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00702749 DU 0 21.8644 DUDX -435.198 -435.198 6663.85 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1409.9799 1365.5579 2723.6278 157.8342 -37.5872 -1068.7315 0.0000 6330.7762 0.0000 10881.4572 0.0000 10881.4572 10881.4572 0.0000 LINE MINIMIZER BRACKET: DX 0.000702749 0.00632474 DU -0.0569302 21.9213 DUDX -435.198 273.181 6663.85 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1409.7184 1365.5294 2723.6119 157.8713 -37.5897 -1068.5028 0.0000 6330.7817 0.0000 10881.4202 0.0000 10881.4202 10881.4202 0.0000 LINE MINIMIZER BRACKET: DX 0.000431741 0.000271008 DU -0.0939572 0.037027 DUDX -435.198 -0.0300609 273.181 LINE MINIMIZER REDUCING GRADIENT FROM 418.343 TO 0.418343 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1396.4205 1368.3113 2731.9326 158.8685 -37.5200 -1049.2428 0.0000 6330.6692 0.0000 10899.4394 0.0000 10899.4394 10899.4394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00675899 DU 0 18.0192 DUDX -418.343 -418.343 5756.81 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1407.9620 1365.5562 2723.4505 157.8599 -37.5829 -1066.6682 0.0000 6330.7680 0.0000 10881.3455 0.0000 10881.3455 10881.3455 0.0000 LINE MINIMIZER BRACKET: DX 0.000675899 0.00608309 DU -0.0746821 18.0939 DUDX -418.343 197.4 5756.81 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1408.5147 1365.5415 2723.4782 157.8609 -37.5851 -1067.2585 0.0000 6330.7723 0.0000 10881.3241 0.0000 10881.3241 10881.3241 0.0000 LINE MINIMIZER BRACKET: DX 0.000459229 0.00021667 DU -0.0960587 0.0213766 DUDX -418.343 -0.0300256 197.4 LINE MINIMIZER REDUCING GRADIENT FROM 539.337 TO 0.539337 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1419.4931 1368.7481 2726.8789 158.6308 -37.5471 -1074.5212 0.0000 6330.6653 0.0000 10892.3479 0.0000 10892.3479 10892.3479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0049195 DU 0 11.0238 DUDX -539.337 -539.337 5031.06 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1409.3334 1365.6618 2723.2297 157.8662 -37.5814 -1068.0739 0.0000 6330.7595 0.0000 10881.1952 0.0000 10881.1952 10881.1952 0.0000 LINE MINIMIZER BRACKET: DX 0.00049195 0.00442755 DU -0.128966 11.1527 DUDX -539.337 15.1118 5031.06 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1409.2487 1365.6477 2723.2487 157.8650 -37.5818 -1067.9933 0.0000 6330.7607 0.0000 10881.1958 0.0000 10881.1958 10881.1958 0.0000 LINE MINIMIZER BRACKET: DX 4.9195e-05 0.00442755 DU -0.000612828 11.1527 DUDX -40.3566 15.1118 5031.06 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 1409.3101 1365.6579 2723.2347 157.8659 -37.5815 -1068.0518 0.0000 6330.7598 0.0000 10881.1950 0.0000 10881.1950 10881.1950 0.0000 LINE MINIMIZER BRACKET: DX 3.5712e-05 1.3483e-05 DU -0.000729491 0.000116662 DUDX -40.3566 -0.0911226 15.1118 LINE MINIMIZER REDUCING GRADIENT FROM 669.976 TO 0.669976 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1418.1808 1366.8434 2728.0507 157.9225 -37.5464 -1073.7224 0.0000 6330.7597 0.0000 10890.4882 0.0000 10890.4882 10890.4882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378759 DU 0 9.29319 DUDX -669.976 -669.976 5587.77 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1409.9937 1365.6000 2723.2270 157.8077 -37.5779 -1068.7494 0.0000 6330.7576 0.0000 10881.0586 0.0000 10881.0586 10881.0586 0.0000 LINE MINIMIZER BRACKET: DX 0.000406201 0.00338138 DU -0.136432 9.42962 DUDX -669.976 -1.75146 5587.77 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1410.6116 1365.5856 2723.3162 157.7711 -37.5749 -1069.3138 0.0000 6330.7563 0.0000 10881.1521 0.0000 10881.1521 10881.1521 0.0000 LINE MINIMIZER BRACKET: DX 0.000406201 0.000338138 DU -0.136432 0.0935225 DUDX -669.976 -1.75146 554.979 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1410.0535 1365.5972 2723.2320 157.8036 -37.5776 -1068.8065 0.0000 6330.7575 0.0000 10881.0595 0.0000 10881.0595 10881.0595 0.0000 LINE MINIMIZER BRACKET: DX 0.000406201 3.38138e-05 DU -0.136432 0.000870775 DUDX -669.976 -1.75146 53.902 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1409.9996 1365.5997 2723.2274 157.8073 -37.5779 -1068.7552 0.0000 6330.7576 0.0000 10881.0586 0.0000 10881.0586 10881.0586 0.0000 LINE MINIMIZER BRACKET: DX 0.000406201 3.38138e-06 DU -0.136432 1.12699e-05 DUDX -669.976 -1.75146 3.81369 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1409.9947 1365.5999 2723.2270 157.8076 -37.5779 -1068.7504 0.0000 6330.7576 0.0000 10881.0586 0.0000 10881.0586 10881.0586 0.0000 LINE MINIMIZER BRACKET: DX 5.82408e-07 2.79898e-06 DU -2.85827e-06 1.41281e-05 DUDX -1.75146 -0.792944 3.81369 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1409.9952 1365.5999 2723.2271 157.8076 -37.5779 -1068.7509 0.0000 6330.7576 0.0000 10881.0586 0.0000 10881.0586 10881.0586 0.0000 LINE MINIMIZER BRACKET: DX 2.79898e-07 2.51908e-06 DU -4.93483e-06 1.9063e-05 DUDX -0.792944 -0.332268 3.81369 LINE MINIMIZER REDUCING GRADIENT FROM 609.331 TO 0.609331 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1393.1485 1367.6123 2726.2787 157.2413 -37.5424 -1046.9392 0.0000 6330.7970 0.0000 10890.5962 0.0000 10890.5962 10890.5962 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397347 DU 0 9.53764 DUDX -609.331 -609.331 5429.86 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1408.0404 1365.6498 2723.0386 157.6919 -37.5745 -1066.6705 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER BRACKET: DX 0.000402231 0.00357124 DU -0.123229 9.66086 DUDX -609.331 -3.22184 5429.86 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 1406.3517 1365.7231 2722.9648 157.6002 -37.5714 -1064.7998 0.0000 6330.7618 0.0000 10881.0304 0.0000 10881.0304 10881.0304 0.0000 LINE MINIMIZER BRACKET: DX 0.000402231 0.000357124 DU -0.123229 0.0950779 DUDX -609.331 -3.22184 535.833 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1407.8695 1365.6559 2723.0273 157.6823 -37.5741 -1066.4845 0.0000 6330.7599 0.0000 10880.9362 0.0000 10880.9362 10880.9362 0.0000 LINE MINIMIZER BRACKET: DX 0.000402231 3.57124e-05 DU -0.123229 0.000853719 DUDX -609.331 -3.22184 50.6445 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1408.0233 1365.6504 2723.0375 157.6909 -37.5744 -1066.6519 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER BRACKET: DX 0.000402231 3.57124e-06 DU -0.123229 1.99193e-05 DUDX -609.331 -3.22184 2.16439 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1408.0372 1365.6499 2723.0384 157.6917 -37.5745 -1066.6671 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER BRACKET: DX 6.53782e-07 2.91745e-06 DU -2.42546e-06 2.23447e-05 DUDX -3.22184 -2.2358 2.16439 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1408.0356 1365.6500 2723.0383 157.6916 -37.5744 -1066.6654 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER BRACKET: DX 3.29611e-07 2.58784e-06 DU -2.11786e-06 2.44626e-05 DUDX -2.2358 -1.73867 2.16439 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1408.0344 1365.6500 2723.0382 157.6916 -37.5744 -1066.6641 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER BRACKET: DX 3.29611e-07 2.58784e-07 DU -2.11786e-06 7.06196e-06 DUDX -2.2358 -1.73867 -1.34837 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1408.0356 1365.6500 2723.0383 157.6916 -37.5744 -1066.6654 0.0000 6330.7597 0.0000 10880.9354 0.0000 10880.9354 10880.9354 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 614.99 TO 0.61499 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1417.3216 1366.7018 2724.4486 159.1664 -37.5175 -1072.5836 0.0000 6330.8042 0.0000 10888.3416 0.0000 10888.3416 10888.3416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377588 DU 0 7.40621 DUDX -614.99 -614.99 4547.68 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1408.8486 1365.5986 2722.7847 157.8166 -37.5678 -1067.4469 0.0000 6330.7627 0.0000 10880.7964 0.0000 10880.7964 10880.7964 0.0000 LINE MINIMIZER BRACKET: DX 0.000450646 0.00332523 DU -0.138959 7.54517 DUDX -614.99 -1.65195 4547.68 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1409.4997 1365.5914 2722.6705 157.9176 -37.5629 -1068.0105 0.0000 6330.7653 0.0000 10880.8712 0.0000 10880.8712 10880.8712 0.0000 LINE MINIMIZER BRACKET: DX 0.000450646 0.000332523 DU -0.138959 0.0747489 DUDX -614.99 -1.65195 451.311 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 1408.9118 1365.5967 2722.7705 157.8263 -37.5673 -1067.5038 0.0000 6330.7629 0.0000 10880.7971 0.0000 10880.7971 10880.7971 0.0000 LINE MINIMIZER BRACKET: DX 0.000450646 3.32523e-05 DU -0.138959 0.000709659 DUDX -614.99 -1.65195 43.6283 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1408.8549 1365.5984 2722.7832 157.8175 -37.5678 -1067.4526 0.0000 6330.7627 0.0000 10880.7964 0.0000 10880.7964 10880.7964 0.0000 LINE MINIMIZER BRACKET: DX 0.000450646 3.32523e-06 DU -0.138959 4.3847e-06 DUDX -614.99 -1.65195 2.87592 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1408.8504 1365.5985 2722.7843 157.8168 -37.5678 -1067.4485 0.0000 6330.7627 0.0000 10880.7964 0.0000 10880.7964 10880.7964 0.0000 LINE MINIMIZER BRACKET: DX 9.24591e-07 2.40064e-06 DU -5.13782e-06 9.52252e-06 DUDX -1.65195 -0.392954 2.87592 LINE MINIMIZER REDUCING GRADIENT FROM 514.39 TO 0.51439 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1416.4975 1367.6327 2725.9171 157.9676 -37.5088 -1073.0461 0.0000 6330.7670 0.0000 10888.2271 0.0000 10888.2271 10888.2271 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430666 DU 0 7.43068 DUDX -514.39 -514.39 3976.35 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1409.4773 1365.6703 2722.7193 157.7748 -37.5612 -1068.1727 0.0000 6330.7610 0.0000 10880.6687 0.0000 10880.6687 10880.6687 0.0000 LINE MINIMIZER BRACKET: DX 0.000494536 0.00381213 DU -0.127699 7.55838 DUDX -514.39 -1.9232 3976.35 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1410.0050 1365.7542 2722.7439 157.7529 -37.5560 -1068.7167 0.0000 6330.7601 0.0000 10880.7433 0.0000 10880.7433 10880.7433 0.0000 LINE MINIMIZER BRACKET: DX 0.000494536 0.000381213 DU -0.127699 0.0746394 DUDX -514.39 -1.9232 393.605 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1409.5283 1365.6775 2722.7188 157.7722 -37.5607 -1068.2277 0.0000 6330.7609 0.0000 10880.6694 0.0000 10880.6694 10880.6694 0.0000 LINE MINIMIZER BRACKET: DX 0.000494536 3.81213e-05 DU -0.127699 0.000689204 DUDX -514.39 -1.9232 37.6098 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1409.4824 1365.6710 2722.7192 157.7745 -37.5611 -1068.1782 0.0000 6330.7610 0.0000 10880.6687 0.0000 10880.6687 10880.6687 0.0000 LINE MINIMIZER BRACKET: DX 0.000494536 3.81213e-06 DU -0.127699 3.47853e-06 DUDX -514.39 -1.9232 2.02991 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1409.4790 1365.6705 2722.7193 157.7747 -37.5612 -1068.1746 0.0000 6330.7610 0.0000 10880.6687 0.0000 10880.6687 10880.6687 0.0000 LINE MINIMIZER BRACKET: DX 1.29272e-06 2.51941e-06 DU -3.9612e-06 7.43973e-06 DUDX -1.9232 -0.582682 2.02991 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1409.4794 1365.6706 2722.7193 157.7747 -37.5612 -1068.1750 0.0000 6330.7610 0.0000 10880.6687 0.0000 10880.6687 10880.6687 0.0000 LINE MINIMIZER BRACKET: DX 1.29272e-06 2.51941e-07 DU -3.9612e-06 4.45565e-06 DUDX -1.9232 -0.582682 -0.321428 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 1409.4790 1365.6705 2722.7193 157.7747 -37.5612 -1068.1746 0.0000 6330.7610 0.0000 10880.6687 0.0000 10880.6687 10880.6687 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 523.75 TO 0.52375 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1392.5267 1365.5934 2725.9121 158.4150 -37.5215 -1047.6257 0.0000 6330.8052 0.0000 10888.1052 0.0000 10888.1052 10888.1052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00407683 DU 0 7.4365 DUDX -523.75 -523.75 4187.94 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1407.3581 1365.5111 2722.6461 157.7898 -37.5569 -1065.9632 0.0000 6330.7639 0.0000 10880.5489 0.0000 10880.5489 10880.5489 0.0000 LINE MINIMIZER BRACKET: DX 0.000454724 0.0036221 DU -0.11976 7.55626 DUDX -523.75 -2.81955 4187.94 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1405.7100 1365.4113 2722.6642 157.8120 -37.5535 -1064.1874 0.0000 6330.7667 0.0000 10880.6232 0.0000 10880.6232 10880.6232 0.0000 LINE MINIMIZER BRACKET: DX 0.000454724 0.00036221 DU -0.11976 0.0742638 DUDX -523.75 -2.81955 412.89 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1407.1916 1365.5001 2722.6448 157.7916 -37.5566 -1065.7862 0.0000 6330.7642 0.0000 10880.5496 0.0000 10880.5496 10880.5496 0.0000 LINE MINIMIZER BRACKET: DX 0.000454724 3.6221e-05 DU -0.11976 0.000638932 DUDX -523.75 -2.81955 38.7205 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1407.3414 1365.5100 2722.6459 157.7900 -37.5569 -1065.9455 0.0000 6330.7640 0.0000 10880.5490 0.0000 10880.5490 10880.5490 0.0000 LINE MINIMIZER BRACKET: DX 0.000454724 3.6221e-06 DU -0.11976 2.06726e-05 DUDX -523.75 -2.81955 1.33417 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1407.3553 1365.5109 2722.6460 157.7898 -37.5569 -1065.9603 0.0000 6330.7639 0.0000 10880.5489 0.0000 10880.5489 10880.5489 0.0000 LINE MINIMIZER BRACKET: DX 0.000454724 5.98852e-07 DU -0.11976 2.78095e-06 DUDX -523.75 -2.81955 -2.13281 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1407.3581 1365.5111 2722.6461 157.7898 -37.5569 -1065.9632 0.0000 6330.7639 0.0000 10880.5489 0.0000 10880.5489 10880.5489 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 514.856 TO 0.514856 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1422.2886 1366.6703 2724.8549 159.5317 -37.5221 -1078.5932 0.0000 6330.8285 0.0000 10888.0586 0.0000 10888.0586 10888.0586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0040318 DU 0 7.5097 DUDX -514.856 -514.856 4245.08 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1408.7222 1365.4858 2722.4885 157.9238 -37.5533 -1067.3997 0.0000 6330.7691 0.0000 10880.4364 0.0000 10880.4364 10880.4364 0.0000 LINE MINIMIZER BRACKET: DX 0.000436554 0.00359524 DU -0.112534 7.62223 DUDX -514.856 -0.722922 4245.08 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 1409.8917 1365.4925 2722.4307 158.0441 -37.5503 -1068.5702 0.0000 6330.7736 0.0000 10880.5123 0.0000 10880.5123 10880.5123 0.0000 LINE MINIMIZER BRACKET: DX 0.000436554 0.000359524 DU -0.112534 0.075894 DUDX -514.856 -0.722922 422.838 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1408.8373 1365.4854 2722.4798 157.9355 -37.5530 -1067.5173 0.0000 6330.7695 0.0000 10880.4371 0.0000 10880.4371 10880.4371 0.0000 LINE MINIMIZER BRACKET: DX 0.000436554 3.59524e-05 DU -0.112534 0.00074275 DUDX -514.856 -0.722922 41.6266 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1408.7337 1365.4858 2722.4876 157.9250 -37.5532 -1067.4115 0.0000 6330.7691 0.0000 10880.4364 0.0000 10880.4364 10880.4364 0.0000 LINE MINIMIZER BRACKET: DX 3.59524e-06 3.23572e-05 DU -7.87936e-06 0.00075063 DUDX -0.722922 3.51198 41.6266 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1408.7302 1365.4858 2722.4878 157.9246 -37.5532 -1067.4079 0.0000 6330.7691 0.0000 10880.4364 0.0000 10880.4364 10880.4364 0.0000 LINE MINIMIZER BRACKET: DX 1.10688e-06 3.23572e-05 DU -1.11124e-05 0.00075063 DUDX 2.20816 3.51198 41.6266 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1408.7337 1365.4858 2722.4876 157.9250 -37.5532 -1067.4115 0.0000 6330.7691 0.0000 10880.4364 0.0000 10880.4364 10880.4364 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 425.749 TO 0.425749 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1411.1089 1367.0363 2725.9744 158.1291 -37.5026 -1066.7316 0.0000 6330.8770 0.0000 10888.8916 0.0000 10888.8916 10888.8916 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00467831 DU 0 8.45523 DUDX -425.749 -425.749 4049.02 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1408.7502 1365.5109 2722.3496 157.8895 -37.5483 -1067.3887 0.0000 6330.7782 0.0000 10880.3414 0.0000 10880.3414 10880.3414 0.0000 LINE MINIMIZER BRACKET: DX 0.000467831 0.00421048 DU -0.095007 8.55024 DUDX -425.749 19.5525 4049.02 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1408.7463 1365.5071 2722.3586 157.8925 -37.5488 -1067.3915 0.0000 6330.7773 0.0000 10880.3415 0.0000 10880.3415 10880.3415 0.0000 LINE MINIMIZER BRACKET: DX 4.67831e-05 0.00421048 DU -0.000124851 8.55024 DUDX -24.9965 19.5525 4049.02 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1408.7484 1365.5092 2722.3534 157.8908 -37.5485 -1067.3899 0.0000 6330.7778 0.0000 10880.3412 0.0000 10880.3412 10880.3412 0.0000 LINE MINIMIZER BRACKET: DX 2.62008e-05 2.05823e-05 DU -0.000328125 0.000203274 DUDX -24.9965 -0.0473783 19.5525 LINE MINIMIZER REDUCING GRADIENT FROM 478.914 TO 0.478914 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1398.9131 1364.5490 2725.0265 158.4891 -37.4884 -1053.3172 0.0000 6330.9198 0.0000 10887.0919 0.0000 10887.0919 10887.0919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0041195 DU 0 6.75067 DUDX -478.914 -478.914 3766.4 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 1407.4053 1365.2530 2722.2612 157.9125 -37.5419 -1065.8530 0.0000 6330.7921 0.0000 10880.2292 0.0000 10880.2292 10880.2292 0.0000 LINE MINIMIZER BRACKET: DX 0.000465826 0.00365367 DU -0.11199 6.86266 DUDX -478.914 -1.78092 3766.4 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1406.3930 1365.0784 2722.2589 157.9378 -37.5367 -1064.6380 0.0000 6330.8036 0.0000 10880.2970 0.0000 10880.2970 10880.2970 0.0000 LINE MINIMIZER BRACKET: DX 0.000465826 0.000365367 DU -0.11199 0.0677735 DUDX -478.914 -1.78092 372.937 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1407.3024 1365.2345 2722.2582 157.9148 -37.5414 -1065.7319 0.0000 6330.7932 0.0000 10880.2298 0.0000 10880.2298 10880.2298 0.0000 LINE MINIMIZER BRACKET: DX 0.000465826 3.65367e-05 DU -0.11199 0.000603829 DUDX -478.914 -1.78092 35.6704 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1407.3950 1365.2511 2722.2609 157.9128 -37.5418 -1065.8409 0.0000 6330.7922 0.0000 10880.2292 0.0000 10880.2292 10880.2292 0.0000 LINE MINIMIZER BRACKET: DX 3.65367e-06 3.28831e-05 DU -8.12451e-06 0.000611953 DUDX -1.78092 1.96403 35.6704 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1407.3974 1365.2516 2722.2610 157.9127 -37.5419 -1065.8438 0.0000 6330.7921 0.0000 10880.2292 0.0000 10880.2292 10880.2292 0.0000 LINE MINIMIZER BRACKET: DX 2.79688e-06 8.56789e-07 DU -1.633e-05 8.20551e-06 DUDX -1.78092 1.08583 1.96403 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1407.3982 1365.2517 2722.2610 157.9127 -37.5419 -1065.8447 0.0000 6330.7921 0.0000 10880.2292 0.0000 10880.2292 10880.2292 0.0000 LINE MINIMIZER BRACKET: DX 2.79688e-07 8.56789e-07 DU -1.36737e-05 8.20551e-06 DUDX 0.799167 1.08583 1.96403 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1407.3974 1365.2516 2722.2610 157.9127 -37.5419 -1065.8438 0.0000 6330.7921 0.0000 10880.2292 0.0000 10880.2292 10880.2292 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 523.946 TO 0.523946 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1421.4100 1365.9142 2724.4280 158.4930 -37.4971 -1077.3072 0.0000 6330.9665 0.0000 10886.4074 0.0000 10886.4074 10886.4074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371467 DU 0 6.17824 DUDX -523.946 -523.946 3859.3 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1408.8610 1365.1879 2722.1357 157.9351 -37.5367 -1067.2819 0.0000 6330.8111 0.0000 10880.1123 0.0000 10880.1123 10880.1123 0.0000 LINE MINIMIZER BRACKET: DX 0.000444938 0.00326973 DU -0.116897 6.29513 DUDX -523.946 -1.46277 3859.3 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1409.9738 1365.1659 2722.1101 157.9597 -37.5328 -1068.3274 0.0000 6330.8254 0.0000 10880.1746 0.0000 10880.1746 10880.1746 0.0000 LINE MINIMIZER BRACKET: DX 0.000444938 0.000326973 DU -0.116897 0.0623428 DUDX -523.946 -1.46277 382.847 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 1408.9709 1365.1847 2722.1306 157.9372 -37.5363 -1067.3869 0.0000 6330.8125 0.0000 10880.1129 0.0000 10880.1129 10880.1129 0.0000 LINE MINIMIZER BRACKET: DX 0.000444938 3.26973e-05 DU -0.116897 0.000588468 DUDX -523.946 -1.46277 36.9544 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1408.8720 1365.1876 2722.1352 157.9353 -37.5366 -1067.2924 0.0000 6330.8112 0.0000 10880.1123 0.0000 10880.1123 10880.1123 0.0000 LINE MINIMIZER BRACKET: DX 3.26973e-06 2.94276e-05 DU -2.23453e-05 0.000610813 DUDX -1.46277 2.37881 36.9544 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1408.8706 1365.1876 2722.1352 157.9353 -37.5366 -1067.2910 0.0000 6330.8112 0.0000 10880.1123 0.0000 10880.1123 10880.1123 0.0000 LINE MINIMIZER BRACKET: DX 2.8476e-06 4.22134e-07 DU -2.27263e-05 3.80938e-07 DUDX -1.46277 1.88285 2.37881 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1408.8696 1365.1876 2722.1353 157.9353 -37.5366 -1067.2901 0.0000 6330.8112 0.0000 10880.1123 0.0000 10880.1123 10880.1123 0.0000 LINE MINIMIZER BRACKET: DX 2.8476e-07 4.22134e-07 DU -2.45113e-06 3.80938e-07 DUDX 1.54829 1.88285 2.37881 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1408.8706 1365.1876 2722.1352 157.9353 -37.5366 -1067.2910 0.0000 6330.8112 0.0000 10880.1123 0.0000 10880.1123 10880.1123 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 504.26 TO 0.50426 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1406.7032 1366.0896 2724.7371 158.4640 -37.5070 -1063.1732 0.0000 6330.9592 0.0000 10886.2729 0.0000 10886.2729 10886.2729 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377115 DU 0 6.16066 DUDX -504.26 -504.26 3781.16 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1408.4293 1365.1651 2722.0066 157.9465 -37.5333 -1066.8414 0.0000 6330.8269 0.0000 10879.9998 0.0000 10879.9998 10879.9998 0.0000 LINE MINIMIZER BRACKET: DX 0.000444747 0.0033264 DU -0.112489 6.27315 DUDX -504.26 -1.59451 3781.16 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1408.1317 1365.1708 2721.9863 157.9638 -37.5308 -1066.4989 0.0000 6330.8389 0.0000 10880.0618 0.0000 10880.0618 10880.0618 0.0000 LINE MINIMIZER BRACKET: DX 0.000444747 0.00033264 DU -0.112489 0.0620657 DUDX -504.26 -1.59451 374.773 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1408.3983 1365.1648 2722.0017 157.9479 -37.5331 -1066.8074 0.0000 6330.8280 0.0000 10880.0003 0.0000 10880.0003 10880.0003 0.0000 LINE MINIMIZER BRACKET: DX 0.000444747 3.3264e-05 DU -0.112489 0.000565764 DUDX -504.26 -1.59451 36.0259 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1408.4262 1365.1651 2722.0061 157.9466 -37.5333 -1066.8380 0.0000 6330.8270 0.0000 10879.9998 0.0000 10879.9998 10879.9998 0.0000 LINE MINIMIZER BRACKET: DX 3.3264e-06 2.99376e-05 DU -3.96109e-06 0.000569725 DUDX -1.59451 2.16737 36.0259 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 1408.4272 1365.1651 2722.0063 157.9466 -37.5333 -1066.8391 0.0000 6330.8269 0.0000 10879.9998 0.0000 10879.9998 10879.9998 0.0000 LINE MINIMIZER BRACKET: DX 2.25297e-06 1.07343e-06 DU -7.87556e-06 3.91447e-06 DUDX -1.59451 0.953415 2.16737 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1408.4275 1365.1651 2722.0063 157.9466 -37.5333 -1066.8393 0.0000 6330.8269 0.0000 10879.9998 0.0000 10879.9998 10879.9998 0.0000 LINE MINIMIZER BRACKET: DX 2.41401e-07 1.07343e-06 DU -4.5866e-06 3.91447e-06 DUDX 0.6804 0.953415 2.16737 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1408.4272 1365.1651 2722.0063 157.9466 -37.5333 -1066.8391 0.0000 6330.8269 0.0000 10879.9998 0.0000 10879.9998 10879.9998 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 583.1 TO 0.5831 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1402.2188 1366.3200 2724.8022 157.6034 -37.5001 -1057.8544 0.0000 6330.8990 0.0000 10886.4890 0.0000 10886.4890 10886.4890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00321545 DU 0 6.48927 DUDX -583.1 -583.1 4634.09 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1407.5562 1365.1698 2721.8885 157.8557 -37.5297 -1065.8795 0.0000 6330.8333 0.0000 10879.8942 0.0000 10879.8942 10879.8942 0.0000 LINE MINIMIZER BRACKET: DX 0.00036039 0.00285506 DU -0.105538 6.59481 DUDX -583.1 -2.42047 4634.09 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1406.8975 1365.1958 2721.8720 157.7931 -37.5269 -1065.1109 0.0000 6330.8387 0.0000 10879.9593 0.0000 10879.9593 10879.9593 0.0000 LINE MINIMIZER BRACKET: DX 0.00036039 0.000285506 DU -0.105538 0.0650661 DUDX -583.1 -2.42047 458.209 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1407.4891 1365.1715 2721.8838 157.8490 -37.5295 -1065.8030 0.0000 6330.8338 0.0000 10879.8948 0.0000 10879.8948 10879.8948 0.0000 LINE MINIMIZER BRACKET: DX 0.00036039 2.85506e-05 DU -0.105538 0.000584767 DUDX -583.1 -2.42047 43.6215 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1407.5495 1365.1699 2721.8880 157.8550 -37.5297 -1065.8718 0.0000 6330.8334 0.0000 10879.8942 0.0000 10879.8942 10879.8942 0.0000 LINE MINIMIZER BRACKET: DX 2.85506e-06 2.56956e-05 DU -1.2255e-05 0.000597022 DUDX -2.42047 2.18345 43.6215 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1407.5506 1365.1699 2721.8880 157.8551 -37.5297 -1065.8731 0.0000 6330.8333 0.0000 10879.8942 0.0000 10879.8942 10879.8942 0.0000 LINE MINIMIZER BRACKET: DX 2.37374e-06 4.8132e-07 DU -2.2212e-05 9.95697e-06 DUDX -2.42047 1.40731 2.18345 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1407.5512 1365.1699 2721.8881 157.8552 -37.5297 -1065.8738 0.0000 6330.8334 0.0000 10879.8942 0.0000 10879.8942 10879.8942 0.0000 LINE MINIMIZER BRACKET: DX 2.37374e-07 4.8132e-07 DU -2.54847e-05 9.95697e-06 DUDX 1.02454 1.40731 2.18345 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 1407.5506 1365.1699 2721.8880 157.8551 -37.5297 -1065.8731 0.0000 6330.8333 0.0000 10879.8942 0.0000 10879.8942 10879.8942 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 484.636 TO 0.484636 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1417.4595 1366.3505 2724.3222 158.4646 -37.4865 -1073.1474 0.0000 6330.7948 0.0000 10886.7576 0.0000 10886.7576 10886.7576 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00380843 DU 0 6.86336 DUDX -484.636 -484.636 4095.38 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1408.3863 1365.1644 2721.7550 157.8690 -37.5253 -1066.6809 0.0000 6330.8277 0.0000 10879.7962 0.0000 10879.7962 10879.7962 0.0000 LINE MINIMIZER BRACKET: DX 0.000403559 0.00340487 DU -0.0979569 6.96131 DUDX -484.636 -0.894231 4095.38 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1409.1307 1365.1838 2721.7148 157.8901 -37.5216 -1067.3556 0.0000 6330.8232 0.0000 10879.8654 0.0000 10879.8654 10879.8654 0.0000 LINE MINIMIZER BRACKET: DX 0.000403559 0.000340487 DU -0.0979569 0.0692034 DUDX -484.636 -0.894231 407.411 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1408.4591 1365.1654 2721.7480 157.8707 -37.5249 -1066.7486 0.0000 6330.8272 0.0000 10879.7969 0.0000 10879.7969 10879.7969 0.0000 LINE MINIMIZER BRACKET: DX 0.000403559 3.40487e-05 DU -0.0979569 0.000673737 DUDX -484.636 -0.894231 39.9268 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1408.3936 1365.1645 2721.7543 157.8692 -37.5253 -1066.6877 0.0000 6330.8276 0.0000 10879.7963 0.0000 10879.7963 10879.7963 0.0000 LINE MINIMIZER BRACKET: DX 0.000403559 3.40487e-06 DU -0.0979569 6.81977e-06 DUDX -484.636 -0.894231 3.18779 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1408.3874 1365.1644 2721.7549 157.8690 -37.5253 -1066.6819 0.0000 6330.8277 0.0000 10879.7962 0.0000 10879.7962 10879.7962 0.0000 LINE MINIMIZER BRACKET: DX 5.25468e-07 2.87941e-06 DU -9.47402e-06 1.62938e-05 DUDX -0.894231 -0.26426 3.18779 LINE MINIMIZER REDUCING GRADIENT FROM 373.924 TO 0.373924 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1406.0469 1367.4683 2724.8326 158.7404 -37.4883 -1061.2508 0.0000 6330.7721 0.0000 10889.1212 0.0000 10889.1212 10889.1212 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00487908 DU 0 9.32493 DUDX -373.924 -373.924 4203.95 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1407.9350 1365.2664 2721.5207 157.8972 -37.5218 -1066.1931 0.0000 6330.8206 0.0000 10879.7250 0.0000 10879.7250 10879.7250 0.0000 LINE MINIMIZER BRACKET: DX 0.000487908 0.00439117 DU -0.0712305 9.39616 DUDX -373.924 81.9476 4203.95 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1408.0128 1365.2459 2721.5539 157.8912 -37.5224 -1066.2818 0.0000 6330.8218 0.0000 10879.7214 0.0000 10879.7214 10879.7214 0.0000 LINE MINIMIZER BRACKET: DX 0.000400203 8.77052e-05 DU -0.0748052 0.0035747 DUDX -373.924 -0.0247912 81.9476 LINE MINIMIZER REDUCING GRADIENT FROM 400.57 TO 0.40057 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 1408.2303 1366.5549 2726.0059 157.1175 -37.4871 -1063.8459 0.0000 6330.7551 0.0000 10887.3307 0.0000 10887.3307 10887.3307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00450915 DU 0 7.60925 DUDX -400.57 -400.57 3780.93 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1407.8137 1365.2350 2721.5966 157.7674 -37.5190 -1066.0725 0.0000 6330.8136 0.0000 10879.6348 0.0000 10879.6348 10879.6348 0.0000 LINE MINIMIZER BRACKET: DX 0.000450915 0.00405824 DU -0.086649 7.6959 DUDX -400.57 16.3038 3780.93 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1407.8314 1365.2347 2721.5883 157.7793 -37.5194 -1066.0938 0.0000 6330.8144 0.0000 10879.6350 0.0000 10879.6350 10879.6350 0.0000 LINE MINIMIZER BRACKET: DX 4.50915e-05 0.00405824 DU -0.00020905 7.6959 DUDX -25.3926 16.3038 3780.93 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1407.8205 1365.2348 2721.5933 157.7720 -37.5192 -1066.0808 0.0000 6330.8140 0.0000 10879.6346 0.0000 10879.6346 10879.6346 0.0000 LINE MINIMIZER BRACKET: DX 2.75374e-05 1.75541e-05 DU -0.000345183 0.000136133 DUDX -25.3926 0.0711435 16.3038 LINE MINIMIZER REDUCING GRADIENT FROM 408.926 TO 0.408926 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1415.3761 1368.2967 2724.2811 158.2556 -37.4925 -1072.5078 0.0000 6330.7375 0.0000 10886.9467 0.0000 10886.9467 10886.9467 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00439747 DU 0 7.31209 DUDX -408.926 -408.926 3738.69 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1408.3760 1365.3993 2721.4749 157.7749 -37.5166 -1066.7674 0.0000 6330.8047 0.0000 10879.5458 0.0000 10879.5458 10879.5458 0.0000 LINE MINIMIZER BRACKET: DX 0.000439747 0.00395772 DU -0.0888675 7.40095 DUDX -408.926 4.86211 3738.69 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1408.3184 1365.3815 2721.4828 157.7742 -37.5169 -1066.6992 0.0000 6330.8056 0.0000 10879.5465 0.0000 10879.5465 10879.5465 0.0000 LINE MINIMIZER BRACKET: DX 4.39747e-05 0.00395772 DU -0.000690561 7.40095 DUDX -36.5227 4.86211 3738.69 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1408.3691 1365.3972 2721.4758 157.7748 -37.5167 -1066.7593 0.0000 6330.8048 0.0000 10879.5458 0.0000 10879.5458 10879.5458 0.0000 LINE MINIMIZER BRACKET: DX 3.87765e-05 5.19821e-06 DU -0.000713172 2.26108e-05 DUDX -36.5227 -0.0300275 4.86211 LINE MINIMIZER REDUCING GRADIENT FROM 360.96 TO 0.36096 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1401.1573 1369.6297 2722.9577 157.3827 -37.5014 -1058.3910 0.0000 6330.8512 0.0000 10886.0863 0.0000 10886.0863 10886.0863 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00499282 DU 0 6.5405 DUDX -360.96 -360.96 2988.01 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1407.3624 1365.7087 2721.3100 157.6904 -37.5152 -1065.9163 0.0000 6330.8080 0.0000 10879.4481 0.0000 10879.4481 10879.4481 0.0000 LINE MINIMIZER BRACKET: DX 0.00053928 0.00445354 DU -0.097632 6.63813 DUDX -360.96 -1.12192 2988.01 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 1406.5725 1365.9925 2721.2324 157.6284 -37.5139 -1065.2091 0.0000 6330.8110 0.0000 10879.5138 0.0000 10879.5138 10879.5138 0.0000 LINE MINIMIZER BRACKET: DX 0.00053928 0.000445354 DU -0.097632 0.0657224 DUDX -360.96 -1.12192 296.327 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1407.2817 1365.7360 2721.2999 157.6839 -37.5151 -1065.8460 0.0000 6330.8083 0.0000 10879.4487 0.0000 10879.4487 10879.4487 0.0000 LINE MINIMIZER BRACKET: DX 0.00053928 4.45354e-05 DU -0.097632 0.00059952 DUDX -360.96 -1.12192 28.6111 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1407.3543 1365.7114 2721.3090 157.6898 -37.5152 -1065.9093 0.0000 6330.8080 0.0000 10879.4481 0.0000 10879.4481 10879.4481 0.0000 LINE MINIMIZER BRACKET: DX 4.45354e-06 4.00819e-05 DU -2.69979e-06 0.00060222 DUDX -1.12192 1.85125 28.6111 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1407.3574 1365.7104 2721.3094 157.6900 -37.5152 -1065.9119 0.0000 6330.8080 0.0000 10879.4481 0.0000 10879.4481 10879.4481 0.0000 LINE MINIMIZER BRACKET: DX 1.67747e-06 4.00819e-05 DU -2.1456e-06 0.00060222 DUDX 0.731385 1.85125 28.6111 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1407.3543 1365.7114 2721.3090 157.6898 -37.5152 -1065.9093 0.0000 6330.8080 0.0000 10879.4481 0.0000 10879.4481 10879.4481 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 395.102 TO 0.395102 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1419.4873 1368.3800 2724.0168 158.6673 -37.5016 -1077.2728 0.0000 6330.8346 0.0000 10886.6116 0.0000 10886.6116 10886.6116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00457873 DU 0 7.16346 DUDX -395.102 -395.102 3529.97 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1408.3668 1365.8430 2721.2144 157.7405 -37.5140 -1067.1029 0.0000 6330.8089 0.0000 10879.3567 0.0000 10879.3567 10879.3567 0.0000 LINE MINIMIZER BRACKET: DX 0.000461588 0.00411714 DU -0.0913811 7.25484 DUDX -395.102 -0.84035 3529.97 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1409.3096 1365.9864 2721.1994 157.7947 -37.5128 -1068.1584 0.0000 6330.8100 0.0000 10879.4288 0.0000 10879.4288 10879.4288 0.0000 LINE MINIMIZER BRACKET: DX 0.000461588 0.000411714 DU -0.0913811 0.0720714 DUDX -395.102 -0.84035 351.027 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1408.4594 1365.8563 2721.2099 157.7455 -37.5138 -1067.2088 0.0000 6330.8090 0.0000 10879.3574 0.0000 10879.3574 10879.3574 0.0000 LINE MINIMIZER BRACKET: DX 0.000461588 4.11714e-05 DU -0.0913811 0.000676556 DUDX -395.102 -0.84035 34.3374 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1408.3760 1365.8443 2721.2139 157.7410 -37.5139 -1067.1135 0.0000 6330.8089 0.0000 10879.3567 0.0000 10879.3567 10879.3567 0.0000 LINE MINIMIZER BRACKET: DX 4.11714e-06 3.70543e-05 DU -1.92274e-05 0.000695783 DUDX -0.84035 2.67734 34.3374 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 1408.3743 1365.8441 2721.2140 157.7409 -37.5139 -1067.1115 0.0000 6330.8089 0.0000 10879.3567 0.0000 10879.3567 10879.3567 0.0000 LINE MINIMIZER BRACKET: DX 7.50125e-07 3.70543e-05 DU -8.98725e-06 0.000695783 DUDX 2.03643 2.67734 34.3374 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1408.3760 1365.8443 2721.2139 157.7410 -37.5139 -1067.1135 0.0000 6330.8089 0.0000 10879.3567 0.0000 10879.3567 10879.3567 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 408.916 TO 0.408916 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1402.9310 1367.1656 2725.4363 157.6169 -37.4762 -1059.8967 0.0000 6330.8520 0.0000 10886.6289 0.0000 10886.6289 10886.6289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00448576 DU 0 7.27216 DUDX -408.916 -408.916 3656.95 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1407.6498 1365.8470 2721.2223 157.6787 -37.5103 -1066.4346 0.0000 6330.8113 0.0000 10879.2642 0.0000 10879.2642 10879.2642 0.0000 LINE MINIMIZER BRACKET: DX 0.000451781 0.00403398 DU -0.0925582 7.36472 DUDX -408.916 -0.810288 3656.95 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1407.0349 1365.8740 2721.3085 157.6325 -37.5070 -1065.8195 0.0000 6330.8139 0.0000 10879.3374 0.0000 10879.3374 10879.3374 0.0000 LINE MINIMIZER BRACKET: DX 0.000451781 0.000403398 DU -0.0925582 0.0732342 DUDX -408.916 -0.810288 363.787 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1407.5869 1365.8486 2721.2276 157.6737 -37.5100 -1066.3735 0.0000 6330.8116 0.0000 10879.2649 0.0000 10879.2649 10879.2649 0.0000 LINE MINIMIZER BRACKET: DX 0.000451781 4.03398e-05 DU -0.0925582 0.000708238 DUDX -408.916 -0.810288 35.6407 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1407.6435 1365.8471 2721.2228 157.6782 -37.5103 -1066.4285 0.0000 6330.8114 0.0000 10879.2642 0.0000 10879.2642 10879.2642 0.0000 LINE MINIMIZER BRACKET: DX 0.000451781 4.03398e-06 DU -0.0925582 2.43326e-05 DUDX -408.916 -0.810288 2.83473 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1407.6492 1365.8470 2721.2223 157.6786 -37.5103 -1066.4340 0.0000 6330.8113 0.0000 10879.2642 0.0000 10879.2642 10879.2642 0.0000 LINE MINIMIZER BRACKET: DX 0.000451781 4.03398e-07 DU -0.0925582 1.37411e-05 DUDX -408.916 -0.810288 -0.44578 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1407.6498 1365.8470 2721.2223 157.6787 -37.5103 -1066.4346 0.0000 6330.8113 0.0000 10879.2642 0.0000 10879.2642 10879.2642 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 434.646 TO 0.434646 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1405.9184 1367.3865 2723.2906 159.0053 -37.4608 -1062.7994 0.0000 6330.9796 0.0000 10886.3201 0.0000 10886.3201 10886.3201 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00435061 DU 0 7.0559 DUDX -434.646 -434.646 3679.95 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 1407.2431 1365.8564 2721.0695 157.7706 -37.5052 -1066.0971 0.0000 6330.8270 0.0000 10879.1642 0.0000 10879.1642 10879.1642 0.0000 LINE MINIMIZER BRACKET: DX 0.000459764 0.00389085 DU -0.0999381 7.15584 DUDX -434.646 -0.113037 3679.95 LINE MINIMIZER REDUCING GRADIENT FROM 397.166 TO 0.397166 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1427.4383 1368.9352 2725.3081 158.2418 -37.4789 -1084.6472 0.0000 6331.0982 0.0000 10888.8956 0.0000 10888.8956 10888.8956 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491228 DU 0 9.73134 DUDX -397.166 -397.166 4358.47 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1409.0145 1365.9970 2720.9941 157.7586 -37.5028 -1068.0274 0.0000 6330.8519 0.0000 10879.0860 0.0000 10879.0860 10879.0860 0.0000 LINE MINIMIZER BRACKET: DX 0.000491228 0.00442105 DU -0.0781927 9.80953 DUDX -397.166 78.7561 4358.47 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1408.7175 1365.9712 2720.9989 157.7597 -37.5032 -1067.7091 0.0000 6330.8478 0.0000 10879.0828 0.0000 10879.0828 10879.0828 0.0000 LINE MINIMIZER BRACKET: DX 0.00040993 8.12982e-05 DU -0.0814009 0.00320822 DUDX -397.166 0.00218106 78.7561 LINE MINIMIZER REDUCING GRADIENT FROM 379.764 TO 0.379764 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1398.3802 1366.2994 2727.6927 157.9986 -37.5036 -1053.8131 0.0000 6331.1645 0.0000 10890.2186 0.0000 10890.2186 10890.2186 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00536387 DU 0 11.1358 DUDX -379.764 -379.764 4535.92 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1407.4218 1365.8253 2721.0501 157.7187 -37.5034 -1066.3789 0.0000 6330.8770 0.0000 10879.0107 0.0000 10879.0107 10879.0107 0.0000 LINE MINIMIZER BRACKET: DX 0.000536387 0.00482749 DU -0.0721353 11.208 DUDX -379.764 110.823 4535.92 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1407.7094 1365.8548 2721.0266 157.7267 -37.5034 -1066.6805 0.0000 6330.8703 0.0000 10879.0040 0.0000 10879.0040 10879.0040 0.0000 LINE MINIMIZER BRACKET: DX 0.000415225 0.000121163 DU -0.0788469 0.00671152 DUDX -379.764 -0.00917327 110.823 LINE MINIMIZER REDUCING GRADIENT FROM 446.236 TO 0.446236 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1403.9027 1367.5114 2725.0467 159.2693 -37.5092 -1060.3574 0.0000 6331.2681 0.0000 10889.1315 0.0000 10889.1315 10889.1315 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00477474 DU 0 10.1276 DUDX -446.236 -446.236 4691.56 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1407.0458 1365.8256 2720.9192 157.8231 -37.5041 -1066.1034 0.0000 6330.9073 0.0000 10878.9134 0.0000 10878.9134 10878.9134 0.0000 LINE MINIMIZER BRACKET: DX 0.000477474 0.00429727 DU -0.0905814 10.2182 DUDX -446.236 66.863 4691.56 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1407.1287 1365.8269 2720.9267 157.8098 -37.5040 -1066.1793 0.0000 6330.9025 0.0000 10878.9113 0.0000 10878.9113 10878.9113 0.0000 LINE MINIMIZER BRACKET: DX 0.000415259 6.22151e-05 DU -0.0926484 0.00206696 DUDX -446.236 0.00248915 66.863 LINE MINIMIZER REDUCING GRADIENT FROM 414.724 TO 0.414724 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 1439.1273 1370.9911 2726.5571 158.1413 -37.4971 -1096.5161 0.0000 6331.3178 0.0000 10892.1214 0.0000 10892.1214 10892.1214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00544923 DU 0 13.2101 DUDX -414.724 -414.724 5267.82 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1410.0207 1366.1362 2720.8056 157.7652 -37.5036 -1069.3250 0.0000 6330.9407 0.0000 10878.8398 0.0000 10878.8398 10878.8398 0.0000 LINE MINIMIZER BRACKET: DX 0.000544923 0.00490431 DU -0.0714916 13.2816 DUDX -414.724 152.414 5267.82 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1409.2369 1366.0486 2720.8233 157.7755 -37.5037 -1068.4822 0.0000 6330.9303 0.0000 10878.8287 0.0000 10878.8287 10878.8287 0.0000 LINE MINIMIZER BRACKET: DX 0.0003985 0.000146423 DU -0.0826276 0.011136 DUDX -414.724 0.00520717 152.414 LINE MINIMIZER REDUCING GRADIENT FROM 404.573 TO 0.404573 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1399.4120 1369.3964 2723.6129 158.3055 -37.4790 -1054.0186 0.0000 6331.3121 0.0000 10890.5413 0.0000 10890.5413 10890.5413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00600153 DU 0 11.7126 DUDX -404.573 -404.573 4311.03 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1407.8232 1366.1503 2720.6366 157.7602 -37.5015 -1067.1062 0.0000 6330.9645 0.0000 10878.7272 0.0000 10878.7272 10878.7272 0.0000 LINE MINIMIZER BRACKET: DX 0.000600153 0.00540138 DU -0.101519 11.8141 DUDX -404.573 66.318 4311.03 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1408.0164 1366.1329 2720.6566 157.7614 -37.5018 -1067.3009 0.0000 6330.9597 0.0000 10878.7244 0.0000 10878.7244 10878.7244 0.0000 LINE MINIMIZER BRACKET: DX 0.00051564 8.45127e-05 DU -0.104309 0.00278954 DUDX -404.573 0.00661876 66.318 LINE MINIMIZER REDUCING GRADIENT FROM 371.142 TO 0.371142 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1407.3737 1368.6651 2729.1086 159.1583 -37.4961 -1063.7607 0.0000 6331.3342 0.0000 10894.3833 0.0000 10894.3833 10894.3833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00718922 DU 0 15.6589 DUDX -371.142 -371.142 4728.74 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1407.5828 1366.1488 2720.6453 157.7966 -37.5015 -1067.0233 0.0000 6330.9921 0.0000 10878.6408 0.0000 10878.6408 10878.6408 0.0000 LINE MINIMIZER BRACKET: DX 0.000718922 0.0064703 DU -0.0836044 15.7425 DUDX -371.142 138.591 4728.74 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1407.6926 1366.1393 2720.6295 157.7848 -37.5016 -1067.1004 0.0000 6330.9831 0.0000 10878.6273 0.0000 10878.6273 10878.6273 0.0000 LINE MINIMIZER BRACKET: DX 0.000523467 0.000195455 DU -0.0971402 0.0135358 DUDX -371.142 0.0104092 138.591 LINE MINIMIZER REDUCING GRADIENT FROM 529.773 TO 0.529773 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1432.9012 1370.2992 2726.1207 158.6581 -37.5048 -1089.4315 0.0000 6331.3556 0.0000 10892.3985 0.0000 10892.3985 10892.3985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00543834 DU 0 13.7713 DUDX -529.773 -529.773 5599.01 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 1409.7959 1366.3029 2720.5442 157.7944 -37.5022 -1069.4441 0.0000 6331.0145 0.0000 10878.5055 0.0000 10878.5055 10878.5055 0.0000 LINE MINIMIZER BRACKET: DX 0.000543834 0.0048945 DU -0.121716 13.893 DUDX -529.773 82.1559 5599.01 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1409.5082 1366.2777 2720.5475 157.7921 -37.5022 -1069.1309 0.0000 6331.0102 0.0000 10878.5025 0.0000 10878.5025 10878.5025 0.0000 LINE MINIMIZER BRACKET: DX 0.000470821 7.30131e-05 DU -0.124726 0.00301009 DUDX -529.773 -0.00134987 82.1559 LINE MINIMIZER REDUCING GRADIENT FROM 560.916 TO 0.560916 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1393.6938 1367.5661 2728.2197 160.1337 -37.4876 -1048.7644 0.0000 6331.3151 0.0000 10894.6765 0.0000 10894.6765 10894.6765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00558422 DU 0 16.1739 DUDX -560.916 -560.916 6375.02 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1407.5679 1366.1536 2720.4563 157.9170 -37.5011 -1067.2458 0.0000 6331.0335 0.0000 10878.3814 0.0000 10878.3814 10878.3814 0.0000 LINE MINIMIZER BRACKET: DX 0.000558422 0.0050258 DU -0.12111 16.295 DUDX -560.916 127.335 6375.02 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1407.9208 1366.1723 2720.4588 157.8921 -37.5013 -1067.5969 0.0000 6331.0291 0.0000 10878.3749 0.0000 10878.3749 10878.3749 0.0000 LINE MINIMIZER BRACKET: DX 0.000455133 0.000103288 DU -0.127673 0.00656269 DUDX -560.916 -0.0420604 127.335 LINE MINIMIZER REDUCING GRADIENT FROM 640.815 TO 0.640815 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1412.1526 1370.8139 2727.4106 158.9024 -37.4763 -1069.0178 0.0000 6331.3303 0.0000 10894.1157 0.0000 10894.1157 10894.1157 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00531609 DU 0 15.7408 DUDX -640.815 -640.815 6587.56 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1407.9155 1366.3578 2720.3412 157.8967 -37.4992 -1067.8377 0.0000 6331.0503 0.0000 10878.2246 0.0000 10878.2246 10878.2246 0.0000 LINE MINIMIZER BRACKET: DX 0.000531609 0.00478448 DU -0.150238 15.891 DUDX -640.815 75.8996 6587.56 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1407.9116 1366.3353 2720.3451 157.8952 -37.4995 -1067.8132 0.0000 6331.0480 0.0000 10878.2225 0.0000 10878.2225 10878.2225 0.0000 LINE MINIMIZER BRACKET: DX 0.000475336 5.62732e-05 DU -0.15238 0.00214142 DUDX -640.815 -0.0191376 75.8996 LINE MINIMIZER REDUCING GRADIENT FROM 769.642 TO 0.769642 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1427.9027 1372.6804 2727.7077 159.3857 -37.4884 -1086.3471 0.0000 6331.3648 0.0000 10895.2057 0.0000 10895.2057 10895.2057 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00444364 DU 0 16.9833 DUDX -769.642 -769.642 8428.36 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1409.4645 1366.6923 2720.2013 157.9400 -37.4988 -1069.7856 0.0000 6331.0703 0.0000 10878.0840 0.0000 10878.0840 10878.0840 0.0000 LINE MINIMIZER BRACKET: DX 0.000444364 0.00399928 DU -0.138428 17.1217 DUDX -769.642 146.79 8428.36 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 1409.2092 1366.6310 2720.2112 157.9313 -37.4989 -1069.4716 0.0000 6331.0666 0.0000 10878.0788 0.0000 10878.0788 10878.0788 0.0000 LINE MINIMIZER BRACKET: DX 0.000373202 7.11618e-05 DU -0.143647 0.00521959 DUDX -769.642 0.00144688 146.79 LINE MINIMIZER REDUCING GRADIENT FROM 558.561 TO 0.558561 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1392.2453 1370.2592 2729.8365 158.4398 -37.5071 -1047.4447 0.0000 6331.3745 0.0000 10897.2035 0.0000 10897.2035 10897.2035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602811 DU 0 19.1246 DUDX -558.561 -558.561 6920.41 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1407.0574 1366.6870 2720.1502 157.8653 -37.5002 -1067.3816 0.0000 6331.0881 0.0000 10877.9663 0.0000 10877.9663 10877.9663 0.0000 LINE MINIMIZER BRACKET: DX 0.000602811 0.0054253 DU -0.112561 19.2372 DUDX -558.561 185.26 6920.41 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1407.5838 1366.6667 2720.1442 157.8793 -37.4999 -1067.9043 0.0000 6331.0826 0.0000 10877.9524 0.0000 10877.9524 10877.9524 0.0000 LINE MINIMIZER BRACKET: DX 0.000452702 0.000150109 DU -0.126454 0.0138927 DUDX -558.561 -0.027069 185.26 LINE MINIMIZER REDUCING GRADIENT FROM 632.574 TO 0.632574 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1416.6726 1369.2590 2730.5817 159.1452 -37.4944 -1071.9504 0.0000 6331.4686 0.0000 10897.6823 0.0000 10897.6823 10897.6823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00526779 DU 0 19.73 DUDX -632.574 -632.574 8126.37 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1407.9599 1366.5884 2720.1847 157.8943 -37.4997 -1068.3895 0.0000 6331.1117 0.0000 10877.8497 0.0000 10877.8497 10877.8497 0.0000 LINE MINIMIZER BRACKET: DX 0.000526779 0.00474101 DU -0.102634 19.8326 DUDX -632.574 242.894 8126.37 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1407.8437 1366.6026 2720.1511 157.8876 -37.4998 -1068.2567 0.0000 6331.1034 0.0000 10877.8320 0.0000 10877.8320 10877.8320 0.0000 LINE MINIMIZER BRACKET: DX 0.000380624 0.000146154 DU -0.120394 0.0177607 DUDX -632.574 0.00440844 242.894 LINE MINIMIZER REDUCING GRADIENT FROM 547.547 TO 0.547547 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1430.5316 1370.4934 2733.1523 161.0191 -37.4961 -1085.9097 0.0000 6331.6685 0.0000 10903.4590 0.0000 10903.4590 10903.4590 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602867 DU 0 25.6271 DUDX -547.547 -547.547 9047.55 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1409.5736 1366.6585 2720.0249 158.0435 -37.4998 -1070.1597 0.0000 6331.1502 0.0000 10877.7913 0.0000 10877.7913 10877.7913 0.0000 LINE MINIMIZER BRACKET: DX 0.000602867 0.0054258 DU -0.0406419 25.6677 DUDX -547.547 412.651 9047.55 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1408.8155 1366.6254 2720.0403 157.9722 -37.4998 -1069.3456 0.0000 6331.1298 0.0000 10877.7379 0.0000 10877.7379 10877.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000343763 0.000259104 DU -0.0940931 0.0534512 DUDX -547.547 -0.00108512 412.651 LINE MINIMIZER REDUCING GRADIENT FROM 437.093 TO 0.437093 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 1396.9782 1371.1046 2726.9802 158.5157 -37.5048 -1051.4611 0.0000 6331.8460 0.0000 10896.4587 0.0000 10896.4587 10896.4587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0074704 DU 0 18.7208 DUDX -437.093 -437.093 5463.85 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1406.9905 1366.7216 2720.0000 157.9213 -37.5007 -1067.6941 0.0000 6331.1917 0.0000 10877.6304 0.0000 10877.6304 10877.6304 0.0000 LINE MINIMIZER BRACKET: DX 0.00074704 0.00672336 DU -0.107483 18.8283 DUDX -437.093 149.449 5463.85 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1407.4419 1366.6897 2719.9948 157.9321 -37.5005 -1068.1177 0.0000 6331.1757 0.0000 10877.6162 0.0000 10877.6162 10877.6162 0.0000 LINE MINIMIZER BRACKET: DX 0.000556733 0.000190307 DU -0.121708 0.0142246 DUDX -437.093 -0.0248854 149.449 LINE MINIMIZER REDUCING GRADIENT FROM 469.81 TO 0.46981 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1425.9411 1372.1260 2728.1729 158.2531 -37.5242 -1083.5649 0.0000 6331.6930 0.0000 10895.0970 0.0000 10895.0970 10895.0970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00692152 DU 0 17.4808 DUDX -469.81 -469.81 5524.47 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1408.8429 1366.8979 2719.9969 157.8532 -37.5032 -1069.8068 0.0000 6331.2173 0.0000 10877.4983 0.0000 10877.4983 10877.4983 0.0000 LINE MINIMIZER BRACKET: DX 0.000692152 0.00622937 DU -0.11788 17.5987 DUDX -469.81 129.132 5524.47 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1408.5324 1366.8467 2719.9812 157.8681 -37.5026 -1069.4453 0.0000 6331.2081 0.0000 10877.4887 0.0000 10877.4887 10877.4887 0.0000 LINE MINIMIZER BRACKET: DX 0.000542909 0.000149243 DU -0.127519 0.00963883 DUDX -469.81 -0.00143916 129.132 LINE MINIMIZER REDUCING GRADIENT FROM 540.628 TO 0.540628 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1405.4513 1369.2265 2728.8132 159.0954 -37.5090 -1059.7403 0.0000 6331.6378 0.0000 10896.9749 0.0000 10896.9749 10896.9749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00606395 DU 0 19.4862 DUDX -540.628 -540.628 6977.27 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1407.7397 1366.7337 2719.9987 157.8780 -37.5036 -1068.6986 0.0000 6331.2401 0.0000 10877.3880 0.0000 10877.3880 10877.3880 0.0000 LINE MINIMIZER BRACKET: DX 0.000606395 0.00545756 DU -0.100634 19.5869 DUDX -540.628 208.849 6977.27 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1407.9497 1366.7574 2719.9746 157.8727 -37.5033 -1068.9116 0.0000 6331.2310 0.0000 10877.3704 0.0000 10877.3704 10877.3704 0.0000 LINE MINIMIZER BRACKET: DX 0.000437447 0.000168949 DU -0.118277 0.0176425 DUDX -540.628 0.00156834 208.849 LINE MINIMIZER REDUCING GRADIENT FROM 559.6 TO 0.5596 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1407.3036 1371.7867 2728.8613 158.6477 -37.4912 -1060.4960 0.0000 6331.5201 0.0000 10900.1323 0.0000 10900.1323 10900.1323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566485 DU 0 22.7619 DUDX -559.6 -559.6 8618.1 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 1407.3251 1366.8983 2719.8473 157.8241 -37.5025 -1068.3298 0.0000 6331.2492 0.0000 10877.3117 0.0000 10877.3117 10877.3117 0.0000 LINE MINIMIZER BRACKET: DX 0.000566485 0.00509836 DU -0.0587106 22.8206 DUDX -559.6 352.509 8618.1 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1407.5517 1366.8343 2719.8699 157.8396 -37.5028 -1068.5613 0.0000 6331.2419 0.0000 10877.2731 0.0000 10877.2731 10877.2731 0.0000 LINE MINIMIZER BRACKET: DX 0.000347597 0.000218888 DU -0.0972646 0.0385539 DUDX -559.6 -0.0541109 352.509 LINE MINIMIZER REDUCING GRADIENT FROM 413.303 TO 0.413303 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1435.6452 1367.3849 2732.1559 160.0691 -37.4697 -1087.9635 0.0000 6331.5474 0.0000 10901.3693 0.0000 10901.3693 10901.3693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00730842 DU 0 24.0962 DUDX -413.303 -413.303 7004.56 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1409.7278 1366.5043 2719.9919 157.9147 -37.4999 -1070.6587 0.0000 6331.2624 0.0000 10877.2425 0.0000 10877.2425 10877.2425 0.0000 LINE MINIMIZER BRACKET: DX 0.000730842 0.00657758 DU -0.0306044 24.1268 DUDX -413.303 329.508 7004.56 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1408.7451 1366.6401 2719.9074 157.8773 -37.5012 -1069.7326 0.0000 6331.2530 0.0000 10877.1891 0.0000 10877.1891 10877.1891 0.0000 LINE MINIMIZER BRACKET: DX 0.000406624 0.000324218 DU -0.0840276 0.0534232 DUDX -413.303 0.0260648 329.508 LINE MINIMIZER REDUCING GRADIENT FROM 308.123 TO 0.308123 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1393.3178 1366.7825 2727.0251 158.7636 -37.4938 -1044.4897 0.0000 6331.5288 0.0000 10895.4343 0.0000 10895.4343 10895.4343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00927622 DU 0 18.2453 DUDX -308.123 -308.123 4252.5 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1406.5690 1366.2904 2719.9555 157.8631 -37.5008 -1067.3346 0.0000 6331.2711 0.0000 10877.1135 0.0000 10877.1135 10877.1135 0.0000 LINE MINIMIZER BRACKET: DX 0.000927622 0.0083486 DU -0.075556 18.3208 DUDX -308.123 145.292 4252.5 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1407.2509 1366.3936 2719.9241 157.8651 -37.5009 -1068.1059 0.0000 6331.2651 0.0000 10877.0919 0.0000 10877.0919 10877.0919 0.0000 LINE MINIMIZER BRACKET: DX 0.000630422 0.0002972 DU -0.0971428 0.0215868 DUDX -308.123 -0.0281984 145.292 LINE MINIMIZER REDUCING GRADIENT FROM 366.506 TO 0.366506 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1442.8196 1371.8134 2730.0507 158.6511 -37.4834 -1099.1311 0.0000 6331.5947 0.0000 10898.3149 0.0000 10898.3149 10898.3149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00756563 DU 0 21.223 DUDX -366.506 -366.506 5984.3 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1410.2976 1366.6097 2719.8887 157.8213 -37.4995 -1071.3524 0.0000 6331.2888 0.0000 10877.0542 0.0000 10877.0542 10877.0542 0.0000 LINE MINIMIZER BRACKET: DX 0.000756563 0.00680906 DU -0.0377485 21.2607 DUDX -366.506 266.793 5984.3 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 1409.0005 1366.5099 2719.8753 157.8365 -37.5001 -1069.9889 0.0000 6331.2786 0.0000 10877.0117 0.0000 10877.0117 10877.0117 0.0000 LINE MINIMIZER BRACKET: DX 0.00043788 0.000318682 DU -0.0802394 0.0424909 DUDX -366.506 -0.0095935 266.793 LINE MINIMIZER REDUCING GRADIENT FROM 461.131 TO 0.461131 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1411.8490 1367.7956 2730.6148 159.8760 -37.4772 -1068.1694 0.0000 6331.6341 0.0000 10896.1229 0.0000 10896.1229 10896.1229 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0058762 DU 0 19.1112 DUDX -461.131 -461.131 6965.35 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1408.8236 1366.3339 2719.9393 157.9310 -37.4982 -1069.8757 0.0000 6331.3049 0.0000 10876.9589 0.0000 10876.9589 10876.9589 0.0000 LINE MINIMIZER BRACKET: DX 0.00058762 0.00528858 DU -0.0528287 19.1641 DUDX -461.131 281.399 6965.35 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1408.8787 1366.3927 2719.8885 157.8923 -37.4989 -1069.9204 0.0000 6331.2947 0.0000 10876.9275 0.0000 10876.9275 10876.9275 0.0000 LINE MINIMIZER BRACKET: DX 0.00036495 0.00022267 DU -0.0841625 0.0313338 DUDX -461.131 0.011145 281.399 LINE MINIMIZER REDUCING GRADIENT FROM 416.452 TO 0.416452 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1384.4874 1366.4219 2726.1314 160.2440 -37.4987 -1038.2698 0.0000 6331.5501 0.0000 10893.0663 0.0000 10893.0663 10893.0663 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00634312 DU 0 16.1388 DUDX -416.452 -416.452 5518.86 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1406.0198 1366.1293 2719.7641 158.0301 -37.4992 -1066.9049 0.0000 6331.3114 0.0000 10876.8505 0.0000 10876.8505 10876.8505 0.0000 LINE MINIMIZER BRACKET: DX 0.000634312 0.0057088 DU -0.0770425 16.2158 DUDX -416.452 173.629 5518.86 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1406.8512 1366.2006 2719.7834 157.9873 -37.4991 -1067.7955 0.0000 6331.3063 0.0000 10876.8343 0.0000 10876.8343 10876.8343 0.0000 LINE MINIMIZER BRACKET: DX 0.000447698 0.000186614 DU -0.0932434 0.0162009 DUDX -416.452 -0.0428927 173.629 LINE MINIMIZER REDUCING GRADIENT FROM 477.762 TO 0.477762 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1441.9544 1367.7820 2726.7013 158.9584 -37.4933 -1099.5960 0.0000 6331.4836 0.0000 10889.7905 0.0000 10889.7905 10889.7905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00544716 DU 0 12.9562 DUDX -477.762 -477.762 5234.55 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1409.9872 1366.1015 2719.9168 158.0127 -37.4989 -1071.1046 0.0000 6331.3151 0.0000 10876.7298 0.0000 10876.7298 10876.7298 0.0000 LINE MINIMIZER BRACKET: DX 0.000544716 0.00490244 DU -0.104544 13.0607 DUDX -477.762 93.8397 5234.55 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1409.4666 1366.1138 2719.8864 158.0075 -37.4990 -1070.5633 0.0000 6331.3135 0.0000 10876.7256 0.0000 10876.7256 10876.7256 0.0000 LINE MINIMIZER BRACKET: DX 0.000455279 8.94375e-05 DU -0.108741 0.00419655 DUDX -477.762 0.00419075 93.8397 LINE MINIMIZER REDUCING GRADIENT FROM 430.356 TO 0.430356 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 1400.2057 1368.1161 2725.2018 158.8452 -37.4926 -1057.4282 0.0000 6331.4931 0.0000 10888.9410 0.0000 10888.9410 10888.9410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00600806 DU 0 12.2155 DUDX -430.356 -430.356 4503.73 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1408.1656 1366.0554 2719.8797 158.0083 -37.4987 -1069.3180 0.0000 6331.3224 0.0000 10876.6147 0.0000 10876.6147 10876.6147 0.0000 LINE MINIMIZER BRACKET: DX 0.000600806 0.00540725 DU -0.110844 12.3263 DUDX -430.356 61.4563 4503.73 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1408.3236 1366.0596 2719.8740 158.0072 -37.4987 -1069.4744 0.0000 6331.3212 0.0000 10876.6124 0.0000 10876.6124 10876.6124 0.0000 LINE MINIMIZER BRACKET: DX 0.000525743 7.50633e-05 DU -0.113132 0.0022882 DUDX -430.356 -0.00101029 61.4563 LINE MINIMIZER REDUCING GRADIENT FROM 411.025 TO 0.411025 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1407.0794 1367.5648 2726.3789 159.7738 -37.5150 -1063.6149 0.0000 6331.4984 0.0000 10891.1655 0.0000 10891.1655 10891.1655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00625023 DU 0 14.5531 DUDX -411.025 -411.025 5073.71 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1407.8223 1365.9566 2719.7728 158.0965 -37.5007 -1068.9509 0.0000 6331.3299 0.0000 10876.5265 0.0000 10876.5265 10876.5265 0.0000 LINE MINIMIZER BRACKET: DX 0.000625023 0.00562521 DU -0.085918 14.639 DUDX -411.025 136.142 5073.71 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1407.9392 1365.9769 2719.7824 158.0725 -37.5002 -1069.0825 0.0000 6331.3276 0.0000 10876.5159 0.0000 10876.5159 10876.5159 0.0000 LINE MINIMIZER BRACKET: DX 0.000469522 0.000155501 DU -0.0965 0.010582 DUDX -411.025 -0.0033495 136.142 LINE MINIMIZER REDUCING GRADIENT FROM 487.931 TO 0.487931 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1428.4446 1369.5502 2726.5971 158.5227 -37.5411 -1086.1680 0.0000 6331.5455 0.0000 10890.9509 0.0000 10890.9509 10890.9509 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525483 DU 0 14.4349 DUDX -487.931 -487.931 5985.9 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1409.5968 1366.0862 2719.7418 158.0254 -37.5047 -1070.8563 0.0000 6331.3402 0.0000 10876.4295 0.0000 10876.4295 10876.4295 0.0000 LINE MINIMIZER BRACKET: DX 0.000525483 0.00472935 DU -0.0864213 14.5214 DUDX -487.931 158.913 5985.9 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1409.1814 1366.0543 2719.7369 158.0351 -37.5036 -1070.4218 0.0000 6331.3369 0.0000 10876.4192 0.0000 10876.4192 10876.4192 0.0000 LINE MINIMIZER BRACKET: DX 0.000396366 0.000129117 DU -0.0966871 0.0102658 DUDX -487.931 -0.0097643 158.913 LINE MINIMIZER REDUCING GRADIENT FROM 406.811 TO 0.406811 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1400.4738 1368.9434 2725.2918 160.0444 -37.5491 -1058.4283 0.0000 6331.6529 0.0000 10890.4289 0.0000 10890.4289 10890.4289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0063747 DU 0 14.0096 DUDX -406.811 -406.811 4812.63 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 1407.8757 1366.0917 2719.6652 158.1504 -37.5085 -1069.3080 0.0000 6331.3590 0.0000 10876.3255 0.0000 10876.3255 10876.3255 0.0000 LINE MINIMIZER BRACKET: DX 0.00063747 0.00573723 DU -0.093763 14.1034 DUDX -406.811 112.721 4812.63 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1408.1507 1366.0788 2719.6690 158.1238 -37.5075 -1069.5512 0.0000 6331.3540 0.0000 10876.3177 0.0000 10876.3177 10876.3177 0.0000 LINE MINIMIZER BRACKET: DX 0.000499183 0.000138288 DU -0.101556 0.00779335 DUDX -406.811 -0.0116427 112.721 LINE MINIMIZER REDUCING GRADIENT FROM 425.062 TO 0.425062 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1418.8692 1367.8212 2726.4834 158.8592 -37.5361 -1076.8274 0.0000 6331.6623 0.0000 10889.3317 0.0000 10889.3317 10889.3317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00626127 DU 0 13.014 DUDX -425.062 -425.062 4588.15 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1408.8435 1366.0133 2719.7124 158.1140 -37.5108 -1070.3391 0.0000 6331.3748 0.0000 10876.2081 0.0000 10876.2081 10876.2081 0.0000 LINE MINIMIZER BRACKET: DX 0.000626127 0.00563514 DU -0.109594 13.1236 DUDX -425.062 75.0123 4588.15 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1408.7342 1366.0197 2719.6968 158.1143 -37.5103 -1070.2218 0.0000 6331.3715 0.0000 10876.2046 0.0000 10876.2046 10876.2046 0.0000 LINE MINIMIZER BRACKET: DX 0.00053221 9.39169e-05 DU -0.113125 0.00353137 DUDX -425.062 -0.00221218 75.0123 LINE MINIMIZER REDUCING GRADIENT FROM 547.031 TO 0.547031 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1413.1668 1369.4171 2725.7396 159.1131 -37.5323 -1073.1995 0.0000 6331.6476 0.0000 10888.3525 0.0000 10888.3525 10888.3525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00498041 DU 0 12.1479 DUDX -547.031 -547.031 5432.99 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1408.8658 1366.1416 2719.6345 158.1378 -37.5129 -1070.5747 0.0000 6331.3886 0.0000 10876.0806 0.0000 10876.0806 10876.0806 0.0000 LINE MINIMIZER BRACKET: DX 0.000498041 0.00448237 DU -0.123913 12.2718 DUDX -547.031 49.4337 5432.99 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1408.8495 1366.1272 2719.6340 158.1347 -37.5127 -1070.5400 0.0000 6331.3867 0.0000 10876.0797 0.0000 10876.0797 10876.0797 0.0000 LINE MINIMIZER BRACKET: DX 0.000448237 4.98041e-05 DU -0.124909 0.000995264 DUDX -547.031 -10.2163 49.4337 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1408.8522 1366.1296 2719.6340 158.1352 -37.5127 -1070.5459 0.0000 6331.3870 0.0000 10876.0796 0.0000 10876.0796 10876.0796 0.0000 LINE MINIMIZER BRACKET: DX 8.42409e-06 4.138e-05 DU -3.22586e-05 0.00102752 DUDX -10.2163 -0.126873 49.4337 LINE MINIMIZER REDUCING GRADIENT FROM 684.661 TO 0.684661 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1402.3993 1367.4835 2727.5868 158.8413 -37.5226 -1062.0978 0.0000 6331.7316 0.0000 10888.4220 0.0000 10888.4220 10888.4220 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00402728 DU 0 12.3424 DUDX -684.661 -684.661 6821.82 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 1407.8630 1366.0526 2719.7774 158.1302 -37.5142 -1069.7649 0.0000 6331.4106 0.0000 10875.9547 0.0000 10875.9547 10875.9547 0.0000 LINE MINIMIZER BRACKET: DX 0.000402728 0.00362455 DU -0.12489 12.4673 DUDX -684.661 64.3847 6821.82 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1407.9585 1366.0582 2719.7565 158.1300 -37.5140 -1069.8436 0.0000 6331.4082 0.0000 10875.9536 0.0000 10875.9536 10875.9536 0.0000 LINE MINIMIZER BRACKET: DX 0.000362455 4.02728e-05 DU -0.125996 0.00110557 DUDX -684.661 -10.5246 64.3847 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1407.9452 1366.0574 2719.7593 158.1300 -37.5141 -1069.8327 0.0000 6331.4085 0.0000 10875.9536 0.0000 10875.9536 10875.9536 0.0000 LINE MINIMIZER BRACKET: DX 5.58045e-06 3.46923e-05 DU -2.36453e-05 0.00112922 DUDX -10.5246 -0.144733 64.3847 LINE MINIMIZER REDUCING GRADIENT FROM 573.253 TO 0.573253 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1415.5493 1367.8095 2725.8464 159.1939 -37.5285 -1074.5665 0.0000 6331.8096 0.0000 10888.1136 0.0000 10888.1136 10888.1136 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00474857 DU 0 12.16 DUDX -573.253 -573.253 5700.51 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1408.3882 1366.0420 2719.6775 158.1543 -37.5160 -1070.3539 0.0000 6331.4379 0.0000 10875.8301 0.0000 10875.8301 10875.8301 0.0000 LINE MINIMIZER BRACKET: DX 0.000474857 0.00427372 DU -0.123486 12.2835 DUDX -573.253 53.1749 5700.51 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1408.3407 1366.0416 2719.6788 158.1511 -37.5158 -1070.3023 0.0000 6331.4349 0.0000 10875.8291 0.0000 10875.8291 10875.8291 0.0000 LINE MINIMIZER BRACKET: DX 0.000427372 4.74857e-05 DU -0.124511 0.00102537 DUDX -573.253 -9.46527 53.1749 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1408.3479 1366.0417 2719.6785 158.1516 -37.5158 -1070.3102 0.0000 6331.4354 0.0000 10875.8290 0.0000 10875.8290 10875.8290 0.0000 LINE MINIMIZER BRACKET: DX 7.23577e-06 4.025e-05 DU -4.04772e-05 0.00106585 DUDX -9.46527 0.0797128 53.1749 LINE MINIMIZER REDUCING GRADIENT FROM 636.965 TO 0.636965 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1416.4854 1366.7018 2723.5816 159.5429 -37.5334 -1076.0772 0.0000 6331.8788 0.0000 10884.5800 0.0000 10884.5800 10884.5800 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00422533 DU 0 8.75091 DUDX -636.965 -636.965 4791.55 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1409.0011 1365.9182 2719.5884 158.2491 -37.5184 -1071.0435 0.0000 6331.4755 0.0000 10875.6704 0.0000 10875.6704 10875.6704 0.0000 LINE MINIMIZER BRACKET: DX 0.000496928 0.0037284 DU -0.158695 8.90961 DUDX -636.965 -1.6831 4791.55 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1409.5441 1365.8606 2719.6169 158.3338 -37.5203 -1071.5841 0.0000 6331.5076 0.0000 10875.7586 0.0000 10875.7586 10875.7586 0.0000 LINE MINIMIZER BRACKET: DX 0.000496928 0.00037284 DU -0.158695 0.0882569 DUDX -636.965 -1.6831 475.246 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 1409.0534 1365.9111 2719.5876 158.2571 -37.5186 -1071.0979 0.0000 6331.4786 0.0000 10875.6712 0.0000 10875.6712 10875.6712 0.0000 LINE MINIMIZER BRACKET: DX 0.000496928 3.7284e-05 DU -0.158695 0.000817867 DUDX -636.965 -1.6831 45.997 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1409.0063 1365.9174 2719.5883 158.2499 -37.5184 -1071.0490 0.0000 6331.4758 0.0000 10875.6703 0.0000 10875.6703 10875.6703 0.0000 LINE MINIMIZER BRACKET: DX 3.7284e-06 3.35556e-05 DU -1.25791e-05 0.000830447 DUDX -1.6831 3.08481 45.997 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1409.0051 1365.9176 2719.5883 158.2497 -37.5184 -1071.0477 0.0000 6331.4757 0.0000 10875.6704 0.0000 10875.6704 10875.6704 0.0000 LINE MINIMIZER BRACKET: DX 8.90388e-07 3.35556e-05 DU -1.31081e-05 0.000830447 DUDX 1.94617 3.08481 45.997 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1409.0063 1365.9174 2719.5883 158.2499 -37.5184 -1071.0490 0.0000 6331.4758 0.0000 10875.6703 0.0000 10875.6703 10875.6703 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 773.259 TO 0.773259 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1403.7729 1384.5060 3051.9646 182.9295 -37.5085 -984.1098 0.0000 6331.8736 0.0000 11333.4283 0.0000 11333.4283 11333.4283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0159169 DU 0 457.758 DUDX -773.259 -773.259 57969 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1402.8479 1365.6058 2722.7704 158.1454 -37.5174 -1064.2469 0.0000 6331.5067 0.0000 10879.1120 0.0000 10879.1120 10879.1120 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159169 DU 0 3.44165 DUDX -773.259 -773.259 5102.25 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1408.1236 1365.8490 2719.6277 158.2028 -37.5183 -1070.1754 0.0000 6331.4797 0.0000 10875.5892 0.0000 10875.5892 10875.5892 0.0000 LINE MINIMIZER BRACKET: DX 0.000209636 0.00138205 DU -0.0811508 3.5228 DUDX -773.259 -0.96384 5102.25 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1407.5536 1365.8084 2719.7166 158.1773 -37.5182 -1069.5958 0.0000 6331.4824 0.0000 10875.6242 0.0000 10875.6242 10875.6242 0.0000 LINE MINIMIZER BRACKET: DX 0.000209636 0.000138205 DU -0.0811508 0.0350519 DUDX -773.259 -0.96384 508.441 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1408.0662 1365.8448 2719.6343 158.2001 -37.5183 -1070.1176 0.0000 6331.4800 0.0000 10875.5895 0.0000 10875.5895 10875.5895 0.0000 LINE MINIMIZER BRACKET: DX 0.000209636 1.38205e-05 DU -0.0811508 0.000333504 DUDX -773.259 -0.96384 49.9673 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1408.1179 1365.8486 2719.6283 158.2025 -37.5183 -1070.1696 0.0000 6331.4797 0.0000 10875.5892 0.0000 10875.5892 10875.5892 0.0000 LINE MINIMIZER BRACKET: DX 1.38205e-06 1.24384e-05 DU -1.62656e-05 0.00034977 DUDX -0.96384 4.12918 49.9673 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 1408.1186 1365.8486 2719.6282 158.2026 -37.5183 -1070.1704 0.0000 6331.4797 0.0000 10875.5892 0.0000 10875.5892 10875.5892 0.0000 LINE MINIMIZER BRACKET: DX 1.79475e-07 1.24384e-05 DU -7.73623e-06 0.00034977 DUDX 3.46778 4.12918 49.9673 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1408.1179 1365.8486 2719.6283 158.2025 -37.5183 -1070.1696 0.0000 6331.4797 0.0000 10875.5892 0.0000 10875.5892 10875.5892 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 352.263 TO 0.352263 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1756.9461 1482.4276 3061.1593 205.6726 -37.4500 -1056.7674 0.0000 6332.3262 0.0000 11744.3143 0.0000 11744.3143 11744.3143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0452248 DU 0 868.725 DUDX -352.263 -352.263 38419.4 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1411.5452 1365.9881 2722.9888 159.2863 -37.5112 -1070.8825 0.0000 6331.5464 0.0000 10882.9612 0.0000 10882.9612 10882.9612 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00452248 DU 0 7.37205 DUDX -352.263 -352.263 3611.3 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1408.1465 1365.7478 2719.6437 158.2743 -37.5176 -1070.2614 0.0000 6331.4863 0.0000 10875.5196 0.0000 10875.5196 10875.5196 0.0000 LINE MINIMIZER BRACKET: DX 0.000452248 0.00407023 DU -0.0696019 7.44165 DUDX -352.263 44.3477 3611.3 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1408.1398 1365.7578 2719.6384 158.2658 -37.5176 -1070.2513 0.0000 6331.4855 0.0000 10875.5184 0.0000 10875.5184 10875.5184 0.0000 LINE MINIMIZER BRACKET: DX 0.000401665 5.05832e-05 DU -0.0707281 0.00112627 DUDX -352.263 -0.0108473 44.3477 LINE MINIMIZER REDUCING GRADIENT FROM 306.407 TO 0.306407 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1631.3406 1463.5310 3032.0142 192.4678 -37.5155 -1129.9794 0.0000 6332.3520 0.0000 11484.2106 0.0000 11484.2106 11484.2106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0423968 DU 0 608.692 DUDX -306.407 -306.407 28889.1 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1417.8194 1366.5126 2721.7264 158.4511 -37.5173 -1078.0838 0.0000 6331.5537 0.0000 10880.4620 0.0000 10880.4620 10880.4620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00423968 DU 0 4.94356 DUDX -306.407 -306.407 2638.12 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1409.0161 1365.7431 2719.5526 158.2513 -37.5176 -1071.0871 0.0000 6331.4924 0.0000 10875.4509 0.0000 10875.4509 10875.4509 0.0000 LINE MINIMIZER BRACKET: DX 0.000441132 0.00379855 DU -0.0675777 5.01114 DUDX -306.407 0.0190496 2638.12 LINE MINIMIZER REDUCING GRADIENT FROM 356.672 TO 0.356672 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1451.4789 1431.0050 2898.5208 182.1900 -37.5362 -1005.0188 0.0000 6332.1392 0.0000 11252.7789 0.0000 11252.7789 11252.7789 0.0000 LINE MINIMIZER BRACKET: DX 0 0.03009 DU 0 377.328 DUDX -356.672 -356.672 25369.2 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 1405.1368 1365.2755 2720.8599 158.7288 -37.5195 -1065.7612 0.0000 6331.5409 0.0000 10878.2613 0.0000 10878.2613 10878.2613 0.0000 LINE MINIMIZER BRACKET: DX 0 0.003009 DU 0 2.81047 DUDX -356.672 -356.672 2225.15 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1408.3725 1365.5861 2719.5126 158.2919 -37.5179 -1070.3675 0.0000 6331.4989 0.0000 10875.3767 0.0000 10875.3767 10875.3767 0.0000 LINE MINIMIZER BRACKET: DX 0.000415756 0.00259324 DU -0.0741689 2.88464 DUDX -356.672 -0.106738 2225.15 LINE MINIMIZER REDUCING GRADIENT FROM 337.594 TO 0.337594 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1467.9340 1410.1484 2834.3821 176.4380 -37.4731 -1063.0157 0.0000 6331.8868 0.0000 11120.3004 0.0000 11120.3004 11120.3004 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0248979 DU 0 244.924 DUDX -337.594 -337.594 19955.1 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1408.8441 1365.9352 2719.8754 158.7697 -37.5135 -1070.3532 0.0000 6331.5228 0.0000 10877.0805 0.0000 10877.0805 10877.0805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00248979 DU 0 1.70375 DUDX -337.594 -337.594 1705.91 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1408.3664 1365.5809 2719.4005 158.3503 -37.5171 -1070.3762 0.0000 6331.5026 0.0000 10875.3073 0.0000 10875.3073 10875.3073 0.0000 LINE MINIMIZER BRACKET: DX 0.000411267 0.00207853 DU -0.0694053 1.77316 DUDX -337.594 0.0425567 1705.91 LINE MINIMIZER REDUCING GRADIENT FROM 299.557 TO 0.299557 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1495.8049 1392.1424 2813.5710 164.1112 -37.3899 -1103.0004 0.0000 6331.9046 0.0000 11057.1438 0.0000 11057.1438 11057.1438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0232677 DU 0 181.837 DUDX -299.557 -299.557 15870.9 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1413.0156 1365.5216 2720.6261 157.9341 -37.5046 -1074.6192 0.0000 6331.5316 0.0000 10876.5054 0.0000 10876.5054 10876.5054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232677 DU 0 1.19812 DUDX -299.557 -299.557 1329.35 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1409.1531 1365.5247 2719.4887 158.2572 -37.5148 -1071.1734 0.0000 6331.5078 0.0000 10875.2432 0.0000 10875.2432 10875.2432 0.0000 LINE MINIMIZER BRACKET: DX 0.000427879 0.00189889 DU -0.0640831 1.2622 DUDX -299.557 0.013097 1329.35 LINE MINIMIZER REDUCING GRADIENT FROM 322.994 TO 0.322994 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1404.0386 1387.0874 2783.3221 168.5463 -37.4372 -1026.8122 0.0000 6332.0594 0.0000 11010.8044 0.0000 11010.8044 11010.8044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0191816 DU 0 135.561 DUDX -322.994 -322.994 14413.9 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1405.4363 1365.6657 2719.6649 158.6097 -37.5072 -1067.3776 0.0000 6331.5521 0.0000 10876.0440 0.0000 10876.0440 10876.0440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191816 DU 0 0.800759 DUDX -322.994 -322.994 1158.11 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 1408.2819 1365.5173 2719.4085 158.3213 -37.5132 -1070.3574 0.0000 6331.5172 0.0000 10875.1756 0.0000 10875.1756 10875.1756 0.0000 LINE MINIMIZER BRACKET: DX 0.00041836 0.0014998 DU -0.0675815 0.86834 DUDX -322.994 -0.0591662 1158.11 LINE MINIMIZER REDUCING GRADIENT FROM 332.835 TO 0.332835 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1425.6891 1387.3660 2758.6839 163.5962 -37.4768 -1067.1631 0.0000 6332.3171 0.0000 10963.0124 0.0000 10963.0124 10963.0124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0171187 DU 0 87.8368 DUDX -332.835 -332.835 10584 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1407.9168 1366.1405 2719.6610 158.3639 -37.5097 -1070.6166 0.0000 6331.5868 0.0000 10875.5427 0.0000 10875.5427 10875.5427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171187 DU 0 0.367073 DUDX -332.835 -332.835 761.646 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1408.1215 1365.6701 2719.3984 158.3229 -37.5121 -1070.4499 0.0000 6331.5381 0.0000 10875.0890 0.0000 10875.0890 10875.0890 0.0000 LINE MINIMIZER BRACKET: DX 0.000520564 0.00119131 DU -0.0866333 0.453706 DUDX -332.835 0.0213379 761.646 LINE MINIMIZER REDUCING GRADIENT FROM 336.437 TO 0.336437 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1464.8823 1381.4986 2749.0427 160.9189 -37.5043 -1102.7013 0.0000 6332.3087 0.0000 10948.4456 0.0000 10948.4456 10948.4456 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0159759 DU 0 73.3566 DUDX -336.437 -336.437 9504.12 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1411.8204 1365.9266 2719.6166 158.1838 -37.5115 -1074.2996 0.0000 6331.6049 0.0000 10875.3411 0.0000 10875.3411 10875.3411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159759 DU 0 0.252073 DUDX -336.437 -336.437 651.858 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1409.3312 1365.7243 2719.4041 158.2656 -37.5119 -1071.7763 0.0000 6331.5606 0.0000 10874.9975 0.0000 10874.9975 10874.9975 0.0000 LINE MINIMIZER BRACKET: DX 0.000543772 0.00105381 DU -0.091449 0.343522 DUDX -336.437 0.0555215 651.858 LINE MINIMIZER REDUCING GRADIENT FROM 361.542 TO 0.361542 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1376.7758 1379.3392 2755.7888 162.5222 -37.5114 -1014.6920 0.0000 6332.4066 0.0000 10954.6293 0.0000 10954.6293 10954.6293 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0144706 DU 0 79.6317 DUDX -361.542 -361.542 11376.6 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1404.2197 1365.8267 2719.6067 158.2683 -37.5121 -1066.7222 0.0000 6331.6344 0.0000 10875.3216 0.0000 10875.3216 10875.3216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144706 DU 0 0.32402 DUDX -361.542 -361.542 809.499 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1407.7089 1365.7260 2719.3850 158.2564 -37.5120 -1070.2308 0.0000 6331.5831 0.0000 10874.9168 0.0000 10874.9168 10874.9168 0.0000 LINE MINIMIZER BRACKET: DX 0.000446808 0.00100026 DU -0.0807868 0.404806 DUDX -361.542 -0.0454021 809.499 LINE MINIMIZER REDUCING GRADIENT FROM 333.919 TO 0.333919 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 1457.8951 1391.8299 2760.6505 158.3024 -37.4849 -1096.5138 0.0000 6332.3615 0.0000 10967.0407 0.0000 10967.0407 10967.0407 0.0000 LINE MINIMIZER BRACKET: DX 0 0.015369 DU 0 92.1239 DUDX -333.919 -333.919 12295.8 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1410.5429 1366.9338 2719.5623 157.7953 -37.5094 -1073.5948 0.0000 6331.6497 0.0000 10875.3798 0.0000 10875.3798 10875.3798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015369 DU 0 0.463033 DUDX -333.919 -333.919 936.187 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1408.4068 1366.0133 2719.3464 158.1252 -37.5113 -1071.1314 0.0000 6331.6004 0.0000 10874.8493 0.0000 10874.8493 10874.8493 0.0000 LINE MINIMIZER BRACKET: DX 0.000403971 0.00113293 DU -0.0674119 0.530444 DUDX -333.919 0.0789966 936.187 LINE MINIMIZER REDUCING GRADIENT FROM 293.008 TO 0.293008 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1449.5082 1379.6875 2758.0949 163.5143 -37.4695 -1084.3814 0.0000 6332.3154 0.0000 10961.2694 0.0000 10961.2694 10961.2694 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162993 DU 0 86.4201 DUDX -293.008 -293.008 10864.6 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1410.4424 1366.0211 2719.5320 158.2018 -37.5073 -1073.0626 0.0000 6331.6610 0.0000 10875.2884 0.0000 10875.2884 10875.2884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162993 DU 0 0.439075 DUDX -293.008 -293.008 831.474 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1408.8926 1365.9862 2719.3152 158.1352 -37.5102 -1071.6477 0.0000 6331.6159 0.0000 10874.7872 0.0000 10874.7872 10874.7872 0.0000 LINE MINIMIZER BRACKET: DX 0.000424599 0.00120533 DU -0.0621781 0.501253 DUDX -293.008 0.100974 831.474 LINE MINIMIZER REDUCING GRADIENT FROM 257.133 TO 0.257133 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1374.2873 1379.8891 2757.3265 160.9567 -37.5037 -1007.0193 0.0000 6332.3425 0.0000 10960.2791 0.0000 10960.2791 10960.2791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0172768 DU 0 85.492 DUDX -257.133 -257.133 10198.6 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1403.3326 1366.0610 2719.7196 157.9871 -37.5098 -1066.0339 0.0000 6331.6778 0.0000 10875.2344 0.0000 10875.2344 10875.2344 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172768 DU 0 0.447216 DUDX -257.133 -257.133 775.408 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1407.4636 1365.9775 2719.3456 158.0895 -37.5101 -1070.2654 0.0000 6331.6311 0.0000 10874.7318 0.0000 10874.7318 10874.7318 0.0000 LINE MINIMIZER BRACKET: DX 0.00043048 0.0012972 DU -0.0553995 0.502615 DUDX -257.133 -0.16815 775.408 LINE MINIMIZER REDUCING GRADIENT FROM 240.259 TO 0.240259 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1475.6751 1383.4472 2754.1142 162.1002 -37.5076 -1115.9043 0.0000 6332.5212 0.0000 10954.4461 0.0000 10954.4461 10954.4461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0169094 DU 0 79.7143 DUDX -240.259 -240.259 9645.49 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 1412.3015 1366.5124 2719.6047 158.1227 -37.5101 -1075.5755 0.0000 6331.7105 0.0000 10875.1661 0.0000 10875.1661 10875.1661 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169094 DU 0 0.434323 DUDX -240.259 -240.259 753.812 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1408.5923 1366.0821 2719.3430 158.0900 -37.5101 -1071.5646 0.0000 6331.6501 0.0000 10874.6827 0.0000 10874.6827 10874.6827 0.0000 LINE MINIMIZER BRACKET: DX 0.000408623 0.00128231 DU -0.049073 0.483396 DUDX -240.259 0.0521917 753.812 LINE MINIMIZER REDUCING GRADIENT FROM 225.44 TO 0.22544 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1422.5015 1379.9116 2754.1282 163.6342 -37.5066 -1069.8139 0.0000 6332.6358 0.0000 10945.4909 0.0000 10945.4909 10945.4909 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0164553 DU 0 70.8082 DUDX -225.44 -225.44 8823.01 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1408.5131 1366.4665 2719.2789 158.2603 -37.5100 -1071.6907 0.0000 6331.7398 0.0000 10875.0580 0.0000 10875.0580 10875.0580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164553 DU 0 0.37527 DUDX -225.44 -225.44 681.501 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1408.5421 1366.1569 2719.2533 158.1244 -37.5101 -1071.6022 0.0000 6331.6722 0.0000 10874.6366 0.0000 10874.6366 10874.6366 0.0000 LINE MINIMIZER BRACKET: DX 0.00040901 0.00123652 DU -0.0461017 0.421372 DUDX -225.44 0.011849 681.501 LINE MINIMIZER REDUCING GRADIENT FROM 251.97 TO 0.25197 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1385.1875 1375.5423 2741.4895 159.1348 -37.5062 -1032.8427 0.0000 6332.5060 0.0000 10923.5112 0.0000 10923.5112 10923.5112 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0137079 DU 0 48.8746 DUDX -251.97 -251.97 7400.44 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1405.0552 1366.2712 2719.3173 157.9628 -37.5100 -1068.0316 0.0000 6331.7475 0.0000 10874.8124 0.0000 10874.8124 10874.8124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137079 DU 0 0.17576 DUDX -251.97 -251.97 508.565 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1407.3583 1366.1745 2719.2216 158.0644 -37.5101 -1070.4263 0.0000 6331.6970 0.0000 10874.5794 0.0000 10874.5794 10874.5794 0.0000 LINE MINIMIZER BRACKET: DX 0.000454245 0.000916542 DU -0.0572369 0.232997 DUDX -251.97 -0.0410755 508.565 LINE MINIMIZER REDUCING GRADIENT FROM 275.446 TO 0.275446 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1453.6711 1374.5814 2737.2460 159.8565 -37.4918 -1106.5003 0.0000 6332.3488 0.0000 10913.7116 0.0000 10913.7116 10913.7116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0118752 DU 0 39.1322 DUDX -275.446 -275.446 6846.31 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1411.0705 1366.3559 2719.3983 158.0478 -37.5085 -1074.4399 0.0000 6331.7544 0.0000 10874.6785 0.0000 10874.6785 10874.6785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118752 DU 0 0.0991511 DUDX -275.446 -275.446 442.203 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 1408.7586 1366.2267 2719.2466 158.0529 -37.5095 -1071.9775 0.0000 6331.7188 0.0000 10874.5166 0.0000 10874.5166 10874.5166 0.0000 LINE MINIMIZER BRACKET: DX 0.000455643 0.000731875 DU -0.062736 0.161887 DUDX -275.446 0.0700768 442.203 LINE MINIMIZER REDUCING GRADIENT FROM 303.315 TO 0.303315 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1407.3443 1369.6529 2731.7641 160.8566 -37.4946 -1057.9529 0.0000 6332.2574 0.0000 10906.4279 0.0000 10906.4279 10906.4279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0103811 DU 0 31.9113 DUDX -303.315 -303.315 6461.1 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1407.8340 1365.9930 2719.1778 158.1697 -37.5082 -1070.8801 0.0000 6331.7653 0.0000 10874.5515 0.0000 10874.5515 10874.5515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103811 DU 0 0.0348721 DUDX -303.315 -303.315 370.564 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1408.3210 1366.1057 2719.1792 158.1009 -37.5089 -1071.4917 0.0000 6331.7395 0.0000 10874.4457 0.0000 10874.4457 10874.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.0004673 0.000570806 DU -0.0708746 0.105747 DUDX -303.315 -0.0380381 370.564 LINE MINIMIZER REDUCING GRADIENT FROM 318.213 TO 0.318213 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1402.2889 1367.5872 2736.9201 161.0449 -37.4966 -1049.5776 0.0000 6332.3016 0.0000 10913.0683 0.0000 10913.0683 10913.0683 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00966919 DU 0 38.6226 DUDX -318.213 -318.213 8321.28 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1406.8833 1365.7188 2719.2321 158.2030 -37.5080 -1069.7636 0.0000 6331.7883 0.0000 10874.5539 0.0000 10874.5539 10874.5539 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000966919 DU 0 0.108139 DUDX -318.213 -318.213 542.001 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1407.7675 1365.9487 2719.1541 158.1337 -37.5086 -1070.8640 0.0000 6331.7574 0.0000 10874.3888 0.0000 10874.3888 10874.3888 0.0000 LINE MINIMIZER BRACKET: DX 0.000357732 0.000609187 DU -0.0569256 0.165064 DUDX -318.213 -0.0419808 542.001 LINE MINIMIZER REDUCING GRADIENT FROM 285.712 TO 0.285712 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1440.1946 1374.5887 2731.0068 157.7001 -37.5214 -1092.8336 0.0000 6332.2452 0.0000 10905.3803 0.0000 10905.3803 10905.3803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105889 DU 0 30.9915 DUDX -285.712 -285.712 6133.65 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1410.0933 1366.2858 2719.2070 157.9359 -37.5102 -1073.3832 0.0000 6331.7986 0.0000 10874.4272 0.0000 10874.4272 10874.4272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105889 DU 0 0.0383447 DUDX -285.712 -285.712 358.084 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1408.7745 1366.0839 2719.1465 158.0417 -37.5093 -1071.9910 0.0000 6331.7755 0.0000 10874.3217 0.0000 10874.3217 10874.3217 0.0000 LINE MINIMIZER BRACKET: DX 0.000469888 0.000588998 DU -0.0671267 0.105471 DUDX -285.712 0.0482251 358.084 LINE MINIMIZER REDUCING GRADIENT FROM 260.097 TO 0.260097 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 1395.8278 1370.9934 2729.4878 159.5260 -37.5154 -1052.6965 0.0000 6332.4518 0.0000 10898.0749 0.0000 10898.0749 10898.0749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110671 DU 0 23.7532 DUDX -260.097 -260.097 4556.22 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1406.8781 1366.1642 2719.0876 158.0398 -37.5102 -1070.1955 0.0000 6331.8358 0.0000 10874.2999 0.0000 10874.2999 10874.2999 0.0000 LINE MINIMIZER BRACKET: DX 0.00110671 0.00996037 DU -0.0217897 23.775 DUDX -260.097 220.742 4556.22 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1407.7321 1366.1160 2719.0845 158.0365 -37.5098 -1071.0234 0.0000 6331.8079 0.0000 10874.2438 0.0000 10874.2438 10874.2438 0.0000 LINE MINIMIZER BRACKET: DX 0.000598668 0.00050804 DU -0.0778506 0.056061 DUDX -260.097 -8.13878e-05 220.742 LINE MINIMIZER REDUCING GRADIENT FROM 335.271 TO 0.335271 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1424.2513 1369.5750 2727.9436 159.5560 -37.5302 -1081.0388 0.0000 6332.5715 0.0000 10895.3284 0.0000 10895.3284 10895.3284 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00828552 DU 0 21.0846 DUDX -335.271 -335.271 5420.36 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1408.8389 1366.0988 2719.0071 158.0705 -37.5121 -1072.1755 0.0000 6331.8774 0.0000 10874.2052 0.0000 10874.2052 10874.2052 0.0000 LINE MINIMIZER BRACKET: DX 0.000828552 0.00745697 DU -0.0386757 21.1233 DUDX -335.271 241.764 5420.36 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1408.3604 1366.0962 2719.0134 158.0531 -37.5111 -1071.6968 0.0000 6331.8481 0.0000 10874.1632 0.0000 10874.1632 10874.1632 0.0000 LINE MINIMIZER BRACKET: DX 0.000481318 0.000347234 DU -0.0806848 0.0420091 DUDX -335.271 -0.00398432 241.764 LINE MINIMIZER REDUCING GRADIENT FROM 361.343 TO 0.361343 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1420.2783 1367.7540 2731.1866 158.2758 -37.5316 -1078.4013 0.0000 6332.6692 0.0000 10894.2311 0.0000 10894.2311 10894.2311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00747308 DU 0 20.068 DUDX -361.343 -361.343 5731.66 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1409.1048 1365.9437 2719.1720 157.9525 -37.5135 -1072.4622 0.0000 6331.9235 0.0000 10874.1210 0.0000 10874.1210 10874.1210 0.0000 LINE MINIMIZER BRACKET: DX 0.000747308 0.00672577 DU -0.0421975 20.1102 DUDX -361.343 248.343 5731.66 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1408.7896 1365.9973 2719.0790 157.9902 -37.5125 -1072.1530 0.0000 6331.8926 0.0000 10874.0832 0.0000 10874.0832 10874.0832 0.0000 LINE MINIMIZER BRACKET: DX 0.000442873 0.000304434 DU -0.0799921 0.0377946 DUDX -361.343 -0.00413829 248.343 LINE MINIMIZER REDUCING GRADIENT FROM 363.509 TO 0.363509 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1395.0383 1368.1625 2725.7438 157.8696 -37.5442 -1052.2990 0.0000 6332.7034 0.0000 10889.6745 0.0000 10889.6745 10889.6745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00726742 DU 0 15.5913 DUDX -363.509 -363.509 4657.58 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 1406.9681 1365.9194 2719.0447 157.8920 -37.5160 -1070.2743 0.0000 6331.9673 0.0000 10874.0012 0.0000 10874.0012 10874.0012 0.0000 LINE MINIMIZER BRACKET: DX 0.000726742 0.00654068 DU -0.0819244 15.6733 DUDX -363.509 138.09 4657.58 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1407.4596 1365.9343 2719.0386 157.9172 -37.5151 -1070.7938 0.0000 6331.9466 0.0000 10873.9874 0.0000 10873.9874 10873.9874 0.0000 LINE MINIMIZER BRACKET: DX 0.000526685 0.000200057 DU -0.0957187 0.0137942 DUDX -363.509 0.0188511 138.09 LINE MINIMIZER REDUCING GRADIENT FROM 392.761 TO 0.392761 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1430.5649 1368.4750 2726.5529 158.5858 -37.5464 -1088.4046 0.0000 6332.7244 0.0000 10890.9519 0.0000 10890.9519 10890.9519 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00663907 DU 0 16.9645 DUDX -392.761 -392.761 5496.82 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1409.3490 1365.8822 2718.9989 157.8785 -37.5185 -1072.6850 0.0000 6332.0179 0.0000 10873.9229 0.0000 10873.9229 10873.9229 0.0000 LINE MINIMIZER BRACKET: DX 0.000663907 0.00597517 DU -0.0645058 17.029 DUDX -392.761 198.325 5496.82 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1408.7045 1365.8921 2718.9925 157.8889 -37.5174 -1072.0536 0.0000 6331.9938 0.0000 10873.9008 0.0000 10873.9008 10873.9008 0.0000 LINE MINIMIZER BRACKET: DX 0.000441106 0.000222802 DU -0.086626 0.0221203 DUDX -392.761 0.0361665 198.325 LINE MINIMIZER REDUCING GRADIENT FROM 315.251 TO 0.315251 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1402.7316 1369.0899 2727.7497 159.2067 -37.5387 -1059.8000 0.0000 6332.6400 0.0000 10894.0793 0.0000 10894.0793 10894.0793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00820079 DU 0 20.1785 DUDX -315.251 -315.251 5238.67 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1407.5752 1365.8814 2718.9143 157.9023 -37.5198 -1070.9353 0.0000 6332.0518 0.0000 10873.8699 0.0000 10873.8699 10873.8699 0.0000 LINE MINIMIZER BRACKET: DX 0.000820079 0.00738071 DU -0.0309293 20.2094 DUDX -315.251 239.788 5238.67 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1408.0487 1365.8770 2718.9221 157.8932 -37.5188 -1071.4214 0.0000 6332.0266 0.0000 10873.8274 0.0000 10873.8274 10873.8274 0.0000 LINE MINIMIZER BRACKET: DX 0.000465768 0.000354312 DU -0.0734041 0.0424748 DUDX -315.251 -0.00655394 239.788 LINE MINIMIZER REDUCING GRADIENT FROM 301.947 TO 0.301947 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1410.3122 1368.0195 2731.4894 158.2923 -37.5238 -1065.2444 0.0000 6332.5177 0.0000 10897.8630 0.0000 10897.8630 10897.8630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00850902 DU 0 24.0356 DUDX -301.947 -301.947 5953.68 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1407.6804 1365.7378 2718.9701 157.7916 -37.5196 -1070.8926 0.0000 6332.0687 0.0000 10873.8364 0.0000 10873.8364 10873.8364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000850902 DU 0 0.00901914 DUDX -301.947 -301.947 323.191 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 1407.8543 1365.8000 2718.9117 157.8402 -37.5192 -1071.1684 0.0000 6332.0467 0.0000 10873.7654 0.0000 10873.7654 10873.7654 0.0000 LINE MINIMIZER BRACKET: DX 0.000411023 0.00043988 DU -0.0620473 0.0710664 DUDX -301.947 0.0232296 323.191 LINE MINIMIZER REDUCING GRADIENT FROM 276.069 TO 0.276069 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1427.5715 1365.2402 2731.6138 159.0503 -37.5298 -1083.1186 0.0000 6332.3538 0.0000 10895.1812 0.0000 10895.1812 10895.1812 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00887037 DU 0 21.4158 DUDX -276.069 -276.069 5104.58 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1409.2686 1365.4066 2719.1840 157.8335 -37.5206 -1072.4835 0.0000 6332.0707 0.0000 10873.7593 0.0000 10873.7593 10873.7593 0.0000 LINE MINIMIZER BRACKET: DX 0.000887037 0.00798333 DU -0.00609015 21.4219 DUDX -276.069 262.285 5104.58 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1408.5640 1365.5889 2719.0235 157.8332 -37.5199 -1071.8461 0.0000 6332.0588 0.0000 10873.7026 0.0000 10873.7026 10873.7026 0.0000 LINE MINIMIZER BRACKET: DX 0.000454832 0.000432205 DU -0.0627974 0.0567073 DUDX -276.069 -0.00201901 262.285 LINE MINIMIZER REDUCING GRADIENT FROM 285.718 TO 0.285718 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1400.3597 1368.0688 2729.1196 159.2765 -37.5537 -1056.9548 0.0000 6332.3322 0.0000 10894.6483 0.0000 10894.6483 10894.6483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00821254 DU 0 20.9458 DUDX -285.718 -285.718 5392.95 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1407.2972 1365.5217 2718.9222 157.8525 -37.5236 -1070.4492 0.0000 6332.0797 0.0000 10873.7006 0.0000 10873.7006 10873.7006 0.0000 LINE MINIMIZER BRACKET: DX 0.000821254 0.00739129 DU -0.00197634 20.9477 DUDX -285.718 280.914 5392.95 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1407.9129 1365.5463 2718.9416 157.8395 -37.5218 -1071.1442 0.0000 6332.0692 0.0000 10873.6434 0.0000 10873.6434 10873.6434 0.0000 LINE MINIMIZER BRACKET: DX 0.000414115 0.000407139 DU -0.059146 0.0571696 DUDX -285.718 -0.016188 280.914 LINE MINIMIZER REDUCING GRADIENT FROM 324.545 TO 0.324545 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1408.1263 1367.2511 2727.7038 159.3083 -37.5230 -1066.0357 0.0000 6332.4441 0.0000 10891.2748 0.0000 10891.2748 10891.2748 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00697992 DU 0 17.6314 DUDX -324.545 -324.545 5369.32 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1407.5522 1365.4109 2718.9068 157.8783 -37.5222 -1070.7102 0.0000 6332.1006 0.0000 10873.6163 0.0000 10873.6163 10873.6163 0.0000 LINE MINIMIZER BRACKET: DX 0.000697992 0.00628193 DU -0.0271055 17.6585 DUDX -324.545 246.863 5369.32 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1407.6977 1365.4611 2718.8968 157.8586 -37.5220 -1070.8999 0.0000 6332.0869 0.0000 10873.5791 0.0000 10873.5791 10873.5791 0.0000 LINE MINIMIZER BRACKET: DX 0.000396434 0.000301559 DU -0.0643475 0.037242 DUDX -324.545 0.0543754 246.863 LINE MINIMIZER REDUCING GRADIENT FROM 303.299 TO 0.303299 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 1426.6422 1367.9632 2727.9220 157.7334 -37.4950 -1083.6553 0.0000 6332.6038 0.0000 10891.7144 0.0000 10891.7144 10891.7144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00720378 DU 0 18.1353 DUDX -303.299 -303.299 5342.67 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1409.1403 1365.3967 2718.9377 157.7476 -37.5196 -1072.2715 0.0000 6332.1326 0.0000 10873.5637 0.0000 10873.5637 10873.5637 0.0000 LINE MINIMIZER BRACKET: DX 0.000720378 0.00648341 DU -0.0154304 18.1508 DUDX -303.299 260.437 5342.67 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1408.4614 1365.4178 2718.8950 157.7961 -37.5207 -1071.6405 0.0000 6332.1113 0.0000 10873.5203 0.0000 10873.5203 10873.5203 0.0000 LINE MINIMIZER BRACKET: DX 0.000387562 0.000332816 DU -0.058747 0.0433166 DUDX -303.299 -0.0114608 260.437 LINE MINIMIZER REDUCING GRADIENT FROM 223.747 TO 0.223747 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1397.9924 1367.8144 2729.2402 157.3396 -37.5389 -1054.8797 0.0000 6332.7465 0.0000 10892.7145 0.0000 10892.7145 10892.7145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00931734 DU 0 19.1942 DUDX -223.747 -223.747 4347.63 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1406.9534 1365.3389 2719.0124 157.6348 -37.5229 -1070.0613 0.0000 6332.1690 0.0000 10873.5245 0.0000 10873.5245 10873.5245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000931734 DU 0 0.00413496 DUDX -223.747 -223.747 232.623 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1407.7093 1365.3703 2718.9271 157.7138 -37.5218 -1070.8689 0.0000 6332.1394 0.0000 10873.4692 0.0000 10873.4692 10873.4692 0.0000 LINE MINIMIZER BRACKET: DX 0.000456807 0.000474928 DU -0.0511206 0.0552556 DUDX -223.747 -0.00688432 232.623 LINE MINIMIZER REDUCING GRADIENT FROM 225.99 TO 0.22599 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1416.3075 1368.7256 2725.7568 160.5348 -37.5828 -1075.2749 0.0000 6332.9100 0.0000 10891.3770 0.0000 10891.3770 10891.3770 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0088141 DU 0 17.9078 DUDX -225.99 -225.99 4292.63 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1408.1171 1365.4043 2718.7770 157.8907 -37.5282 -1071.4028 0.0000 6332.2108 0.0000 10873.4689 0.0000 10873.4689 10873.4689 0.0000 LINE MINIMIZER BRACKET: DX 0.00088141 0.00793269 DU -0.00032197 17.9081 DUDX -225.99 225.224 4292.63 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1407.9010 1365.3789 2718.8288 157.7995 -37.5250 -1071.1389 0.0000 6332.1750 0.0000 10873.4193 0.0000 10873.4193 10873.4193 0.0000 LINE MINIMIZER BRACKET: DX 0.000441419 0.000439992 DU -0.0498764 0.0495544 DUDX -225.99 -0.0223324 225.224 LINE MINIMIZER REDUCING GRADIENT FROM 235.41 TO 0.23541 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1418.5822 1367.5290 2726.3312 158.5829 -37.5634 -1076.5555 0.0000 6333.0367 0.0000 10889.9431 0.0000 10889.9431 10889.9431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00810939 DU 0 16.5238 DUDX -235.41 -235.41 4310.47 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 1408.5811 1365.3171 2718.7790 157.7722 -37.5291 -1071.7631 0.0000 6332.2557 0.0000 10873.4129 0.0000 10873.4129 10873.4129 0.0000 LINE MINIMIZER BRACKET: DX 0.000810939 0.00729845 DU -0.00644919 16.5303 DUDX -235.41 219.484 4310.47 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1408.2422 1365.3393 2718.7808 157.7824 -37.5271 -1071.4642 0.0000 6332.2166 0.0000 10873.3700 0.0000 10873.3700 10873.3700 0.0000 LINE MINIMIZER BRACKET: DX 0.000419648 0.000391292 DU -0.0493824 0.0429332 DUDX -235.41 0.0166981 219.484 LINE MINIMIZER REDUCING GRADIENT FROM 198.632 TO 0.198632 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1397.5218 1364.3964 2726.3337 157.3402 -37.5246 -1053.3070 0.0000 6333.1516 0.0000 10887.9121 0.0000 10887.9121 10887.9121 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00915471 DU 0 14.5422 DUDX -198.632 -198.632 3379.73 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1406.7800 1364.9876 2718.9116 157.6498 -37.5271 -1069.7553 0.0000 6332.3048 0.0000 10873.3515 0.0000 10873.3515 10873.3515 0.0000 LINE MINIMIZER BRACKET: DX 0.000915471 0.00823924 DU -0.0184663 14.5606 DUDX -198.632 158.323 3379.73 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1407.4178 1365.1365 2718.8365 157.7062 -37.5271 -1070.5161 0.0000 6332.2656 0.0000 10873.3194 0.0000 10873.3194 10873.3194 0.0000 LINE MINIMIZER BRACKET: DX 0.000509464 0.000406007 DU -0.0505937 0.0321274 DUDX -198.632 0.00527289 158.323 LINE MINIMIZER REDUCING GRADIENT FROM 216.722 TO 0.216722 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1430.7730 1365.8778 2724.5465 158.4072 -37.5392 -1088.6119 0.0000 6333.2927 0.0000 10886.7462 0.0000 10886.7462 10886.7462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00804489 DU 0 13.4268 DUDX -216.722 -216.722 3557.76 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1409.3741 1364.9812 2718.8733 157.7037 -37.5286 -1072.4704 0.0000 6332.3633 0.0000 10873.2966 0.0000 10873.2966 10873.2966 0.0000 LINE MINIMIZER BRACKET: DX 0.000804489 0.0072404 DU -0.0227414 13.4496 DUDX -216.722 160.202 3557.76 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1408.5324 1365.0410 2718.8432 157.7028 -37.5280 -1071.6438 0.0000 6332.3216 0.0000 10873.2692 0.0000 10873.2692 10873.2692 0.0000 LINE MINIMIZER BRACKET: DX 0.000462576 0.000341913 DU -0.0501168 0.0273754 DUDX -216.722 0.0155989 160.202 LINE MINIMIZER REDUCING GRADIENT FROM 229.917 TO 0.229917 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1402.8920 1364.9805 2722.8014 160.1997 -37.5582 -1061.2332 0.0000 6333.3876 0.0000 10885.4698 0.0000 10885.4698 10885.4698 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00730374 DU 0 12.2006 DUDX -229.917 -229.917 3575.78 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1407.6942 1364.8491 2718.6295 157.8793 -37.5313 -1070.7043 0.0000 6332.4233 0.0000 10873.2399 0.0000 10873.2399 10873.2399 0.0000 LINE MINIMIZER BRACKET: DX 0.000730374 0.00657337 DU -0.0293694 12.2299 DUDX -229.917 149.558 3575.78 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 1408.0172 1364.9198 2718.6976 157.8078 -37.5300 -1071.0772 0.0000 6332.3831 0.0000 10873.2184 0.0000 10873.2184 10873.2184 0.0000 LINE MINIMIZER BRACKET: DX 0.000442569 0.000287805 DU -0.0508673 0.0214979 DUDX -229.917 0.0150154 149.558 LINE MINIMIZER REDUCING GRADIENT FROM 267.25 TO 0.26725 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1403.6884 1364.1314 2722.3447 158.2834 -37.5502 -1062.6927 0.0000 6333.4738 0.0000 10881.6790 0.0000 10881.6790 10881.6790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00609521 DU 0 8.46062 DUDX -267.25 -267.25 3050.1 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1407.3279 1364.6800 2718.7053 157.8093 -37.5322 -1070.3216 0.0000 6332.4874 0.0000 10873.1561 0.0000 10873.1561 10873.1561 0.0000 LINE MINIMIZER BRACKET: DX 0.000609521 0.00548569 DU -0.0623001 8.52292 DUDX -267.25 62.9638 3050.1 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1407.4549 1364.7230 2718.6977 157.8082 -37.5318 -1070.4670 0.0000 6332.4674 0.0000 10873.1524 0.0000 10873.1524 10873.1524 0.0000 LINE MINIMIZER BRACKET: DX 0.000493348 0.000116173 DU -0.0659363 0.00363623 DUDX -267.25 0.0130123 62.9638 LINE MINIMIZER REDUCING GRADIENT FROM 293.078 TO 0.293078 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1424.9234 1366.6607 2722.9047 157.6524 -37.5645 -1086.9204 0.0000 6333.5138 0.0000 10881.1703 0.0000 10881.1703 10881.1703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00541623 DU 0 8.01782 DUDX -293.078 -293.078 3257.12 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1408.9981 1364.7873 2718.7378 157.7415 -37.5353 -1072.2070 0.0000 6332.5673 0.0000 10873.0897 0.0000 10873.0897 10873.0897 0.0000 LINE MINIMIZER BRACKET: DX 0.000541623 0.00487461 DU -0.0627601 8.08058 DUDX -293.078 61.3445 3257.12 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1408.7278 1364.7741 2718.7248 157.7523 -37.5347 -1071.9074 0.0000 6332.5500 0.0000 10873.0868 0.0000 10873.0868 10873.0868 0.0000 LINE MINIMIZER BRACKET: DX 0.000447881 9.37418e-05 DU -0.0656446 0.00288451 DUDX -293.078 0.00626868 61.3445 LINE MINIMIZER REDUCING GRADIENT FROM 280.673 TO 0.280673 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1398.9703 1363.7152 2720.4487 158.9410 -37.5749 -1059.3335 0.0000 6333.5903 0.0000 10878.7571 0.0000 10878.7571 10878.7571 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00551593 DU 0 5.6703 DUDX -280.673 -280.673 2343.97 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1407.4706 1364.5334 2718.6625 157.8415 -37.5393 -1070.6218 0.0000 6332.6566 0.0000 10873.0035 0.0000 10873.0035 10873.0035 0.0000 LINE MINIMIZER BRACKET: DX 0.000591512 0.00492442 DU -0.083306 5.75361 DUDX -280.673 -0.9734 2343.97 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1406.4625 1364.3561 2718.6558 157.9229 -37.5430 -1069.5402 0.0000 6332.7463 0.0000 10873.0604 0.0000 10873.0604 10873.0604 0.0000 LINE MINIMIZER BRACKET: DX 0.000591512 0.000492442 DU -0.083306 0.056898 DUDX -280.673 -0.9734 232.083 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 1407.3682 1364.5147 2718.6599 157.8494 -37.5397 -1070.5141 0.0000 6332.6656 0.0000 10873.0040 0.0000 10873.0040 10873.0040 0.0000 LINE MINIMIZER BRACKET: DX 0.000591512 4.92442e-05 DU -0.083306 0.000530832 DUDX -280.673 -0.9734 22.324 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1407.4604 1364.5315 2718.6622 157.8423 -37.5393 -1070.6111 0.0000 6332.6575 0.0000 10873.0035 0.0000 10873.0035 10873.0035 0.0000 LINE MINIMIZER BRACKET: DX 0.000591512 4.92442e-06 DU -0.083306 1.33844e-05 DUDX -280.673 -0.9734 1.35627 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1407.4693 1364.5331 2718.6624 157.8416 -37.5393 -1070.6204 0.0000 6332.6567 0.0000 10873.0035 0.0000 10873.0035 10873.0035 0.0000 LINE MINIMIZER BRACKET: DX 6.49276e-07 4.27514e-06 DU -1.02752e-05 2.36597e-05 DUDX -0.9734 -0.666218 1.35627 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1407.4684 1364.5330 2718.6624 157.8417 -37.5393 -1070.6195 0.0000 6332.6568 0.0000 10873.0035 0.0000 10873.0035 10873.0035 0.0000 LINE MINIMIZER BRACKET: DX 6.49276e-07 4.27514e-07 DU -1.02752e-05 8.44558e-06 DUDX -0.9734 -0.666218 -0.463988 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1407.4693 1364.5331 2718.6624 157.8416 -37.5393 -1070.6204 0.0000 6332.6567 0.0000 10873.0035 0.0000 10873.0035 10873.0035 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 331.658 TO 0.331658 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1419.7963 1365.1708 2720.6766 158.4496 -37.5756 -1080.8681 0.0000 6333.5718 0.0000 10879.2214 0.0000 10879.2214 10879.2214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00458973 DU 0 6.2179 DUDX -331.658 -331.658 3044.13 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1408.5357 1364.4886 2718.5602 157.8609 -37.5431 -1071.7174 0.0000 6332.7437 0.0000 10872.9286 0.0000 10872.9286 10872.9286 0.0000 LINE MINIMIZER BRACKET: DX 0.000458973 0.00413076 DU -0.074849 6.29275 DUDX -331.658 5.50498 3044.13 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1408.4274 1364.4920 2718.5674 157.8586 -37.5428 -1071.6084 0.0000 6332.7349 0.0000 10872.9292 0.0000 10872.9292 10872.9292 0.0000 LINE MINIMIZER BRACKET: DX 4.58973e-05 0.00413076 DU -0.000531429 6.29275 DUDX -28.2067 5.50498 3044.13 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1408.5182 1364.4891 2718.5614 157.8606 -37.5431 -1071.6998 0.0000 6332.7422 0.0000 10872.9286 0.0000 10872.9286 10872.9286 0.0000 LINE MINIMIZER BRACKET: DX 3.85024e-05 7.39492e-06 DU -0.000550656 1.92267e-05 DUDX -28.2067 0.0734571 5.50498 LINE MINIMIZER REDUCING GRADIENT FROM 342.811 TO 0.342811 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1412.6149 1364.5414 2722.4766 157.8854 -37.5632 -1073.8228 0.0000 6333.5908 0.0000 10879.7232 0.0000 10879.7232 10879.7232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00435395 DU 0 6.7946 DUDX -342.811 -342.811 3469.17 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 1408.7465 1364.3888 2718.6156 157.8228 -37.5453 -1071.9889 0.0000 6332.8226 0.0000 10872.8621 0.0000 10872.8621 10872.8621 0.0000 LINE MINIMIZER BRACKET: DX 0.000435395 0.00391856 DU -0.066503 6.8611 DUDX -342.811 37.2938 3469.17 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1408.7219 1364.3978 2718.6068 157.8262 -37.5451 -1071.9608 0.0000 6332.8145 0.0000 10872.8613 0.0000 10872.8613 10872.8613 0.0000 LINE MINIMIZER BRACKET: DX 0.000391856 4.35395e-05 DU -0.0673065 0.000803442 DUDX -342.811 -0.719455 37.2938 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1408.7243 1364.3969 2718.6076 157.8259 -37.5451 -1071.9636 0.0000 6332.8153 0.0000 10872.8613 0.0000 10872.8613 10872.8613 0.0000 LINE MINIMIZER BRACKET: DX 0.000391856 4.35395e-06 DU -0.0673065 1.54272e-05 DUDX -342.811 -0.719455 3.08182 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1408.7221 1364.3977 2718.6069 157.8262 -37.5451 -1071.9611 0.0000 6332.8146 0.0000 10872.8613 0.0000 10872.8613 10872.8613 0.0000 LINE MINIMIZER BRACKET: DX 0.000391856 4.35395e-07 DU -0.0673065 1.25881e-05 DUDX -342.811 -0.719455 -0.339322 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1408.7219 1364.3978 2718.6068 157.8262 -37.5451 -1071.9608 0.0000 6332.8145 0.0000 10872.8613 0.0000 10872.8613 10872.8613 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 343.813 TO 0.343813 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1396.5834 1366.4939 2721.2137 157.2790 -37.5726 -1058.9551 0.0000 6333.6195 0.0000 10878.6618 0.0000 10878.6618 10878.6618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0042831 DU 0 5.80046 DUDX -343.813 -343.813 3060.45 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1407.3171 1364.5002 2718.5884 157.7356 -37.5481 -1070.6979 0.0000 6332.8915 0.0000 10872.7866 0.0000 10872.7866 10872.7866 0.0000 LINE MINIMIZER BRACKET: DX 0.000433603 0.0038495 DU -0.0747449 5.8752 DUDX -343.813 -0.965548 3060.45 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1406.1029 1364.6117 2718.6252 157.6617 -37.5508 -1069.5666 0.0000 6332.9606 0.0000 10872.8448 0.0000 10872.8448 10872.8448 0.0000 LINE MINIMIZER BRACKET: DX 0.000433603 0.00038495 DU -0.0747449 0.0582352 DUDX -343.813 -0.965548 303.587 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1407.1942 1364.5104 2718.5898 157.7279 -37.5484 -1070.5852 0.0000 6332.8983 0.0000 10872.7871 0.0000 10872.7871 10872.7871 0.0000 LINE MINIMIZER BRACKET: DX 0.000433603 3.8495e-05 DU -0.0747449 0.000542992 DUDX -343.813 -0.965548 29.4813 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1407.3048 1364.5012 2718.5885 157.7348 -37.5481 -1070.6866 0.0000 6332.8921 0.0000 10872.7866 0.0000 10872.7866 10872.7866 0.0000 LINE MINIMIZER BRACKET: DX 3.8495e-06 3.46455e-05 DU -4.74462e-06 0.000547736 DUDX -0.965548 2.07907 29.4813 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 1407.3086 1364.5009 2718.5884 157.7350 -37.5481 -1070.6902 0.0000 6332.8919 0.0000 10872.7866 0.0000 10872.7866 10872.7866 0.0000 LINE MINIMIZER BRACKET: DX 2.64111e-06 1.20838e-06 DU -8.3305e-06 3.58588e-06 DUDX -0.965548 1.12333 2.07907 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1407.3097 1364.5008 2718.5884 157.7351 -37.5481 -1070.6912 0.0000 6332.8919 0.0000 10872.7866 0.0000 10872.7866 10872.7866 0.0000 LINE MINIMIZER BRACKET: DX 3.46797e-07 1.20838e-06 DU -4.97334e-06 3.58588e-06 DUDX 0.849063 1.12333 2.07907 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1407.3086 1364.5009 2718.5884 157.7350 -37.5481 -1070.6902 0.0000 6332.8919 0.0000 10872.7866 0.0000 10872.7866 10872.7866 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 304.633 TO 0.304633 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1423.9591 1366.2114 2719.9281 158.6086 -37.6023 -1086.8425 0.0000 6333.7524 0.0000 10878.0149 0.0000 10878.0149 10878.0149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472958 DU 0 5.2283 DUDX -304.633 -304.633 2520.72 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1408.9154 1364.5675 2718.4948 157.7996 -37.5542 -1072.4946 0.0000 6332.9801 0.0000 10872.7086 0.0000 10872.7086 10872.7086 0.0000 LINE MINIMIZER BRACKET: DX 0.000510887 0.00421869 DU -0.0779473 5.30625 DUDX -304.633 -0.537559 2520.72 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1410.2771 1364.6441 2718.4608 157.8584 -37.5592 -1073.9736 0.0000 6333.0538 0.0000 10872.7613 0.0000 10872.7613 10872.7613 0.0000 LINE MINIMIZER BRACKET: DX 0.000510887 0.000421869 DU -0.0779473 0.0527377 DUDX -304.633 -0.537559 250.618 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1409.0502 1364.5743 2718.4896 157.8053 -37.5547 -1072.6430 0.0000 6332.9875 0.0000 10872.7091 0.0000 10872.7091 10872.7091 0.0000 LINE MINIMIZER BRACKET: DX 0.000510887 4.21869e-05 DU -0.0779473 0.000501165 DUDX -304.633 -0.537559 24.5751 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1408.9289 1364.5682 2718.4942 157.8002 -37.5543 -1072.5095 0.0000 6332.9809 0.0000 10872.7086 0.0000 10872.7086 10872.7086 0.0000 LINE MINIMIZER BRACKET: DX 0.000510887 4.21869e-06 DU -0.0779473 2.95247e-06 DUDX -304.633 -0.537559 1.97369 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1408.9184 1364.5677 2718.4947 157.7997 -37.5542 -1072.4978 0.0000 6332.9803 0.0000 10872.7086 0.0000 10872.7086 10872.7086 0.0000 LINE MINIMIZER BRACKET: DX 9.16345e-07 3.30234e-06 DU -5.32684e-06 8.27931e-06 DUDX -0.537559 0.00791307 1.97369 LINE MINIMIZER REDUCING GRADIENT FROM 288.155 TO 0.288155 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1397.6028 1365.4123 2721.9267 157.9003 -37.6028 -1059.9927 0.0000 6333.8802 0.0000 10879.1267 0.0000 10879.1267 10879.1267 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00493452 DU 0 6.41814 DUDX -288.155 -288.155 2895.06 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 1407.6016 1364.5437 2718.5191 157.7699 -37.5593 -1071.2962 0.0000 6333.0659 0.0000 10872.6446 0.0000 10872.6446 10872.6446 0.0000 LINE MINIMIZER BRACKET: DX 0.000493452 0.00444107 DU -0.0639546 6.48209 DUDX -288.155 28.971 2895.06 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1407.7314 1364.5451 2718.5134 157.7725 -37.5588 -1071.4169 0.0000 6333.0573 0.0000 10872.6440 0.0000 10872.6440 10872.6440 0.0000 LINE MINIMIZER BRACKET: DX 0.000444107 4.93452e-05 DU -0.0645906 0.000636078 DUDX -288.155 -2.74643 28.971 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1407.7184 1364.5449 2718.5140 157.7722 -37.5589 -1071.4048 0.0000 6333.0582 0.0000 10872.6440 0.0000 10872.6440 10872.6440 0.0000 LINE MINIMIZER BRACKET: DX 4.93452e-06 4.44107e-05 DU -6.65124e-06 0.000642729 DUDX -2.74643 0.425257 28.971 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1407.7200 1364.5449 2718.5139 157.7722 -37.5589 -1071.4062 0.0000 6333.0581 0.0000 10872.6440 0.0000 10872.6440 10872.6440 0.0000 LINE MINIMIZER BRACKET: DX 5.91724e-07 4.44107e-05 DU -8.61871e-06 0.000642729 DUDX 0.0449189 0.425257 28.971 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1407.7184 1364.5449 2718.5140 157.7722 -37.5589 -1071.4048 0.0000 6333.0582 0.0000 10872.6440 0.0000 10872.6440 10872.6440 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 318.867 TO 0.318867 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1409.1527 1365.8132 2722.8403 157.4157 -37.5929 -1071.9842 0.0000 6333.9410 0.0000 10879.5858 0.0000 10879.5858 10879.5858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043903 DU 0 6.94179 DUDX -318.867 -318.867 3486.38 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1407.7174 1364.5715 2718.5146 157.6912 -37.5625 -1071.4870 0.0000 6333.1421 0.0000 10872.5873 0.0000 10872.5873 10872.5873 0.0000 LINE MINIMIZER BRACKET: DX 0.00043903 0.00395127 DU -0.0567403 6.99853 DUDX -318.867 60.4573 3486.38 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1407.7154 1364.5658 2718.5081 157.7034 -37.5619 -1071.4743 0.0000 6333.1287 0.0000 10872.5852 0.0000 10872.5852 10872.5852 0.0000 LINE MINIMIZER BRACKET: DX 0.00036907 6.99602e-05 DU -0.058849 0.00210875 DUDX -318.867 -6.22404e-05 60.4573 LINE MINIMIZER REDUCING GRADIENT FROM 354.735 TO 0.354735 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1421.5890 1365.3381 2720.5528 157.9033 -37.5854 -1084.5268 0.0000 6334.0486 0.0000 10877.3195 0.0000 10877.3195 10877.3195 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00390535 DU 0 4.73437 DUDX -354.735 -354.735 2784.56 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1409.1107 1364.5456 2718.4928 157.6951 -37.5648 -1073.0008 0.0000 6333.2280 0.0000 10872.5066 0.0000 10872.5066 10872.5066 0.0000 LINE MINIMIZER BRACKET: DX 0.000442041 0.00346331 DU -0.0785251 4.8129 DUDX -354.735 -0.544026 2784.56 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 1410.2350 1364.5488 2718.5248 157.6941 -37.5671 -1074.1879 0.0000 6333.3068 0.0000 10872.5545 0.0000 10872.5545 10872.5545 0.0000 LINE MINIMIZER BRACKET: DX 0.000442041 0.000346331 DU -0.0785251 0.0478864 DUDX -354.735 -0.544026 276.993 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1409.2219 1364.5451 2718.4943 157.6948 -37.5651 -1073.1198 0.0000 6333.2359 0.0000 10872.5071 0.0000 10872.5071 10872.5071 0.0000 LINE MINIMIZER BRACKET: DX 0.000442041 3.46331e-05 DU -0.0785251 0.000476731 DUDX -354.735 -0.544026 27.2072 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1409.1218 1364.5455 2718.4929 157.6951 -37.5649 -1073.0127 0.0000 6333.2288 0.0000 10872.5066 0.0000 10872.5066 10872.5066 0.0000 LINE MINIMIZER BRACKET: DX 0.000442041 3.46331e-06 DU -0.0785251 1.52286e-05 DUDX -354.735 -0.544026 2.23108 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1409.1118 1364.5456 2718.4928 157.6951 -37.5648 -1073.0020 0.0000 6333.2281 0.0000 10872.5066 0.0000 10872.5066 10872.5066 0.0000 LINE MINIMIZER BRACKET: DX 0.000442041 3.46331e-07 DU -0.0785251 2.96596e-06 DUDX -354.735 -0.544026 -0.266519 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1409.1107 1364.5456 2718.4928 157.6951 -37.5648 -1073.0008 0.0000 6333.2280 0.0000 10872.5066 0.0000 10872.5066 10872.5066 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 318.902 TO 0.318902 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1393.9203 1365.7509 2720.1671 157.8473 -37.6022 -1057.0211 0.0000 6334.1538 0.0000 10877.2161 0.0000 10877.2161 10877.2161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430097 DU 0 4.70944 DUDX -318.902 -318.902 2518.62 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1407.2489 1364.5851 2718.4094 157.6746 -37.5693 -1071.2474 0.0000 6333.3277 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER BRACKET: DX 0.000485045 0.00381592 DU -0.0776836 4.78713 DUDX -318.902 -1.44334 2518.62 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1405.8106 1364.6333 2718.3922 157.6652 -37.5728 -1069.8594 0.0000 6333.4070 0.0000 10872.4761 0.0000 10872.4761 10872.4761 0.0000 LINE MINIMIZER BRACKET: DX 0.000485045 0.000381592 DU -0.0776836 0.0471366 DUDX -318.902 -1.44334 248.62 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1407.1040 1364.5892 2718.4057 157.6734 -37.5696 -1071.1090 0.0000 6333.3356 0.0000 10872.4294 0.0000 10872.4294 10872.4294 0.0000 LINE MINIMIZER BRACKET: DX 0.000485045 3.81592e-05 DU -0.0776836 0.000412077 DUDX -318.902 -1.44334 23.5496 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1407.2344 1364.5855 2718.4090 157.6745 -37.5693 -1071.2336 0.0000 6333.3285 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER BRACKET: DX 0.000485045 3.81592e-06 DU -0.0776836 2.05517e-06 DUDX -318.902 -1.44334 1.05582 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 1407.2436 1364.5852 2718.4092 157.6746 -37.5693 -1071.2424 0.0000 6333.3280 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER BRACKET: DX 1.38948e-06 2.42644e-06 DU -1.2895e-05 1.49502e-05 DUDX -1.44334 -0.533323 1.05582 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1407.2427 1364.5853 2718.4092 157.6745 -37.5693 -1071.2415 0.0000 6333.3281 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER BRACKET: DX 2.42644e-07 2.1838e-06 DU -2.20869e-06 1.71589e-05 DUDX -0.533323 -0.374409 1.05582 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1407.2418 1364.5853 2718.4092 157.6745 -37.5693 -1071.2407 0.0000 6333.3281 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER BRACKET: DX 2.42644e-07 2.1838e-07 DU -2.20869e-06 7.39327e-06 DUDX -0.533323 -0.374409 -0.231394 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1407.2427 1364.5853 2718.4092 157.6745 -37.5693 -1071.2415 0.0000 6333.3281 0.0000 10872.4289 0.0000 10872.4289 10872.4289 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 323.628 TO 0.323628 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1420.6500 1365.4921 2720.3531 158.1041 -37.6001 -1085.3033 0.0000 6334.2527 0.0000 10875.9485 0.0000 10875.9485 10875.9485 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419896 DU 0 3.51962 DUDX -323.628 -323.628 2008.94 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1408.9329 1364.6042 2718.4618 157.7060 -37.5739 -1073.2484 0.0000 6333.4511 0.0000 10872.3338 0.0000 10872.3338 10872.3338 0.0000 LINE MINIMIZER BRACKET: DX 0.000584807 0.00361416 DU -0.0950891 3.61471 DUDX -323.628 -1.47569 2008.94 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1410.0059 1364.6332 2718.5295 157.7301 -37.5767 -1074.4807 0.0000 6333.5281 0.0000 10872.3693 0.0000 10872.3693 10872.3693 0.0000 LINE MINIMIZER BRACKET: DX 0.000584807 0.000361416 DU -0.0950891 0.0355007 DUDX -323.628 -1.47569 197.888 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1409.0392 1364.6065 2718.4674 157.7083 -37.5742 -1073.3719 0.0000 6333.4588 0.0000 10872.3342 0.0000 10872.3342 10872.3342 0.0000 LINE MINIMIZER BRACKET: DX 0.000584807 3.61416e-05 DU -0.0950891 0.000319736 DUDX -323.628 -1.47569 18.4503 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1408.9435 1364.6044 2718.4624 157.7063 -37.5739 -1073.2607 0.0000 6333.4519 0.0000 10872.3338 0.0000 10872.3338 10872.3338 0.0000 LINE MINIMIZER BRACKET: DX 0.000584807 3.61416e-06 DU -0.0950891 3.73323e-06 DUDX -323.628 -1.47569 0.516818 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1408.9360 1364.6043 2718.4620 157.7061 -37.5739 -1073.2520 0.0000 6333.4514 0.0000 10872.3338 0.0000 10872.3338 10872.3338 0.0000 LINE MINIMIZER BRACKET: DX 0.000584807 1.063e-06 DU -0.0950891 6.32032e-06 DUDX -323.628 -1.47569 -0.88965 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 1408.9329 1364.6042 2718.4618 157.7060 -37.5739 -1073.2484 0.0000 6333.4511 0.0000 10872.3338 0.0000 10872.3338 10872.3338 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 405.48 TO 0.40548 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1404.5054 1364.9472 2720.8049 157.4502 -37.5928 -1068.1023 0.0000 6334.4089 0.0000 10876.4214 0.0000 10876.4214 10876.4214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0033481 DU 0 4.08752 DUDX -405.48 -405.48 2859.76 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1408.2393 1364.5559 2718.4716 157.6419 -37.5765 -1072.6487 0.0000 6333.5653 0.0000 10872.2488 0.0000 10872.2488 10872.2488 0.0000 LINE MINIMIZER BRACKET: DX 0.000417379 0.00293072 DU -0.085038 4.17256 DUDX -405.48 -1.96899 2859.76 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1407.7762 1364.5373 2718.5264 157.6024 -37.5783 -1072.2206 0.0000 6333.6464 0.0000 10872.2898 0.0000 10872.2898 10872.2898 0.0000 LINE MINIMIZER BRACKET: DX 0.000417379 0.000293072 DU -0.085038 0.0409928 DUDX -405.48 -1.96899 281.761 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1408.1921 1364.5535 2718.4753 157.6377 -37.5767 -1072.6062 0.0000 6333.5734 0.0000 10872.2492 0.0000 10872.2492 10872.2492 0.0000 LINE MINIMIZER BRACKET: DX 0.000417379 2.93072e-05 DU -0.085038 0.000363538 DUDX -405.48 -1.96899 26.388 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1408.2345 1364.5556 2718.4720 157.6415 -37.5765 -1072.6444 0.0000 6333.5661 0.0000 10872.2488 0.0000 10872.2488 10872.2488 0.0000 LINE MINIMIZER BRACKET: DX 2.93072e-06 2.63765e-05 DU -4.05386e-06 0.000367592 DUDX -1.96899 0.866558 26.388 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1408.2354 1364.5557 2718.4719 157.6416 -37.5765 -1072.6453 0.0000 6333.5660 0.0000 10872.2488 0.0000 10872.2488 10872.2488 0.0000 LINE MINIMIZER BRACKET: DX 2.3663e-06 5.64418e-07 DU -8.20473e-06 4.15087e-06 DUDX -1.96899 0.320464 0.866558 LINE MINIMIZER REDUCING GRADIENT FROM 353.938 TO 0.353938 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1404.7323 1364.6931 2719.9847 158.5416 -37.5904 -1068.6222 0.0000 6334.5328 0.0000 10876.2720 0.0000 10876.2720 10876.2720 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00380691 DU 0 4.02319 DUDX -353.938 -353.938 2477.57 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1407.6466 1364.4749 2718.3859 157.7227 -37.5786 -1072.1697 0.0000 6333.6820 0.0000 10872.1639 0.0000 10872.1639 10872.1639 0.0000 LINE MINIMIZER BRACKET: DX 0.000477551 0.00332936 DU -0.0848846 4.10807 DUDX -353.938 -1.51814 2477.57 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1407.2612 1364.4352 2718.3726 157.7847 -37.5799 -1071.8333 0.0000 6333.7638 0.0000 10872.2043 0.0000 10872.2043 10872.2043 0.0000 LINE MINIMIZER BRACKET: DX 0.000477551 0.000332936 DU -0.0848846 0.0404377 DUDX -353.938 -1.51814 244.464 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: 44.6048, 0.0213225/step Wall: 44.8836, 0.0214525/step, 0 hours remaining, 82.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1407.6466 1364.4749 2718.3859 157.7227 -37.5786 -1072.1697 0.0000 6333.6820 0.0000 10872.1639 0.0000 10872.1639 10872.1639 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step2.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, 82.418 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, 82.418 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 1407.6466 1364.4749 2718.3859 157.7227 -37.5786 -1072.1697 0.0000 6333.6820 4382.4637 15254.6276 300.1710 10872.1639 15241.4726 300.1710 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 2281.9651 2482.4729 3059.8652 265.2994 -37.6208 -817.2800 0.0000 6374.0058 2597.8076 16206.5153 177.9333 13608.7077 16220.3375 171.1304 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 2398.2368 2671.5493 3075.2680 276.1106 -37.4967 -853.3190 0.0000 6410.0246 2970.1430 16910.5166 203.4360 13940.3736 16932.1582 193.5937 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 2380.6168 2662.5268 3090.9536 314.4930 -37.0464 -792.3527 0.0000 6444.3261 3239.2324 17302.7496 221.8669 14063.5172 17334.8466 213.0369 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 2498.9816 2780.7304 3091.2213 312.3897 -38.9921 -749.0411 0.0000 6465.9336 3363.1476 17724.3712 230.3543 14361.2236 17745.4624 224.2175 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 2516.4692 2892.0892 3128.5992 318.5020 -38.6182 -792.3816 0.0000 6483.2719 3457.3016 17965.2333 236.8032 14507.9317 17997.2425 235.9227 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 2512.3111 2896.2612 3112.2304 314.6118 -38.4583 -805.0981 0.0000 6478.3709 3742.5539 18212.7828 256.3412 14470.2289 18241.8013 244.4254 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 2636.7254 2946.3973 3150.3897 288.3406 -38.7699 -726.8857 0.0000 6490.8475 3693.9965 18441.0413 253.0153 14747.0448 18469.2056 252.9487 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 2659.8208 2973.5978 3137.5889 288.4149 -39.1841 -788.1799 0.0000 6484.2145 3861.7415 18578.0143 264.5048 14716.2729 18616.6478 257.7773 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 2655.1240 3041.1388 3135.3578 316.2004 -39.0503 -821.1612 0.0000 6507.4990 3855.3385 18650.4470 264.0662 14795.1085 18683.6061 262.4105 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: 58.8714, 0.0142299/step Wall: 59.2376, 0.0143171/step, 0.791418 hours remaining, 82.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 2595.0416 3084.0923 3156.8252 297.3433 -37.8792 -690.3275 0.0000 6512.5268 3888.6064 18806.2288 266.3449 14917.6224 18832.1269 266.3076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE adk-step2.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, 82.996 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, 82.996 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 2605.2412 3082.1698 3170.0354 315.7506 -37.1753 -748.6800 0.0000 6501.7570 4008.0783 18897.1771 274.5279 14889.0987 18928.3519 269.5978 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 2685.6241 3077.0361 3176.2456 318.9383 -38.7850 -737.1868 0.0000 6527.2193 3960.9651 18970.0568 271.3010 15009.0916 19001.8842 273.8102 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 2682.2903 3099.4980 3168.2234 335.9483 -39.4365 -738.5184 0.0000 6538.9134 4051.0593 19097.9778 277.4719 15046.9185 19131.3841 276.4138 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 2729.0292 3024.8262 3200.1634 323.7498 -37.6219 -748.9565 0.0000 6546.9918 4084.3653 19122.5471 279.7531 15038.1819 19153.4304 280.5390 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 2769.6051 3154.1207 3186.6913 310.7706 -38.0756 -745.9805 0.0000 6548.3183 4033.7099 19219.1598 276.2835 15185.4499 19248.1348 281.2988 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 2728.5929 3078.8982 3220.3142 336.4054 -40.2621 -728.8278 0.0000 6538.4121 4103.8575 19237.3904 281.0882 15133.5330 19271.3898 282.9821 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 2715.3038 3172.9384 3186.3377 326.4073 -38.8987 -756.2021 0.0000 6554.8415 4176.6419 19337.3698 286.0735 15160.7279 19367.3760 283.2517 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 2761.8860 3092.7402 3199.4118 304.7340 -39.3007 -739.8823 0.0000 6576.6168 4225.9772 19382.1832 289.4526 15156.2059 19413.7420 287.4996 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 2716.6318 3168.3362 3177.7518 338.5858 -38.9355 -745.1507 0.0000 6586.6347 4206.4080 19410.2620 288.1123 15203.8540 19447.3305 289.2277 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: 73.4495, 0.0145781/step Wall: 73.9055, 0.0146679/step, 0.806734 hours remaining, 82.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 2722.7875 3131.3904 3177.2826 339.3826 -39.5167 -818.3455 0.0000 6584.5764 4297.4205 19394.9777 294.3460 15097.5572 19430.6807 289.6650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE adk-step2.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, 82.996 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, 82.996 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 2750.9528 3147.5321 3181.6056 317.7725 -38.6382 -699.7430 0.0000 6578.7949 4236.7240 19475.0006 290.1887 15238.2766 19509.7438 290.3687 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 2788.0211 3205.4507 3181.0434 303.0757 -39.3773 -736.2740 0.0000 6571.4335 4210.4904 19483.8637 288.3919 15273.3732 19520.4649 291.9979 LDB: ============= START OF LOAD BALANCING ============== 78.6001 LDB: ============== END OF LOAD BALANCING =============== 78.6003 LDB: =============== DONE WITH MIGRATION ================ 78.6004 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 2848.3493 3143.6658 3196.1303 316.8061 -39.0125 -801.6766 0.0000 6582.2680 4253.5025 19500.0329 291.3379 15246.5304 19537.3074 291.9290 LDB: ============= START OF LOAD BALANCING ============== 80.1914 LDB: ============== END OF LOAD BALANCING =============== 80.1915 LDB: =============== DONE WITH MIGRATION ================ 80.1916 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 2799.1598 3164.4119 3241.6167 318.7016 -40.3541 -819.5464 0.0000 6572.3000 4301.6430 19537.9326 294.6353 15236.2896 19579.1751 292.8188 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 2802.0653 3182.8721 3222.3013 335.3477 -37.9101 -744.9954 0.0000 6582.6714 4210.2332 19552.5855 288.3743 15342.3524 19584.1707 293.5524 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 2756.8268 3207.9835 3183.9171 312.9734 -38.4682 -746.2864 0.0000 6598.5546 4346.0270 19621.5279 297.6753 15275.5008 19658.9103 296.1365 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 2776.0679 3163.0506 3139.4062 325.7521 -36.5659 -713.8088 0.0000 6579.2224 4363.2910 19596.4155 298.8578 15233.1245 19634.5721 296.4755 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 2760.4275 3164.9486 3201.9218 290.1379 -38.1463 -746.7046 0.0000 6581.5211 4285.4183 19499.5243 293.5240 15214.1060 19541.0900 294.8855 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 2778.0902 3164.2227 3172.2050 332.9268 -37.0888 -756.6268 0.0000 6574.6369 4271.1385 19499.5045 292.5459 15228.3661 19536.2374 293.0998 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: 88.3378, 0.0148883/step Wall: 88.8883, 0.0149828/step, 0.819891 hours remaining, 83.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 2802.1189 3149.2911 3196.6655 335.7560 -37.8186 -763.4185 0.0000 6583.9246 4320.5630 19587.0820 295.9312 15266.5190 19628.2111 293.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.270 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, 83.270 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 2818.6610 3126.0514 3179.6813 336.2229 -37.2409 -757.4779 0.0000 6571.3975 4332.1103 19569.4056 296.7221 15237.2953 19612.3906 294.3739 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 2828.7133 3185.6900 3157.6789 323.6903 -36.2239 -788.7808 0.0000 6579.1045 4309.7918 19559.6640 295.1934 15249.8722 19603.8271 294.3217 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 2878.4351 3147.9444 3193.5504 312.3313 -37.8930 -771.8557 0.0000 6590.0843 4259.6096 19572.2064 291.7562 15312.5968 19611.0007 294.5041 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 2762.8500 3184.7562 3174.3691 330.9938 -38.8068 -761.4765 0.0000 6578.4490 4296.9560 19528.0908 294.3142 15231.1348 19564.1490 294.8084 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 2754.0045 3174.2990 3169.1408 340.0806 -38.2728 -754.4651 0.0000 6589.7249 4332.4662 19566.9782 296.7464 15234.5120 19604.6589 295.1340 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 2783.6656 3164.6563 3202.1830 329.7753 -39.0462 -709.9115 0.0000 6583.6847 4312.2722 19627.2795 295.3633 15315.0073 19661.4482 295.6407 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 2848.6902 3169.4980 3175.1970 320.3339 -39.2733 -785.7909 0.0000 6588.8197 4353.7960 19631.2706 298.2074 15277.4746 19669.3803 296.9087 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 2705.9158 3209.8976 3171.1265 324.2353 -39.0746 -743.7423 0.0000 6602.7205 4422.9460 19654.0249 302.9437 15231.0789 19691.2694 298.0846 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 2846.1604 3218.7408 3159.1465 336.5003 -40.6476 -759.3414 0.0000 6607.4341 4298.9386 19666.9317 294.4500 15367.9932 19696.9147 298.0896 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: 102.926, 0.0145886/step Wall: 103.569, 0.0146809/step, 0.799296 hours remaining, 83.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 2769.1612 3212.1474 3164.6877 310.8289 -39.0654 -754.9888 0.0000 6587.6841 4356.1616 19606.6167 298.3694 15250.4551 19644.5243 298.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.270 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 2870.9816 3240.9692 3142.4083 315.8196 -36.8721 -829.1847 0.0000 6565.6385 4287.9925 19557.7529 293.7003 15269.7604 19601.4174 295.9411 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 2822.6153 3212.9118 3124.3924 315.5739 -38.5778 -750.5740 0.0000 6574.6404 4305.9108 19566.8929 294.9276 15260.9822 19602.8311 295.6690 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 2813.1265 3153.5372 3153.2641 334.6505 -39.6952 -766.4970 0.0000 6579.0678 4320.9145 19548.3684 295.9552 15227.4539 19586.1288 295.2731 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 2792.9220 3148.1417 3170.9047 322.8090 -37.9929 -754.1782 0.0000 6589.0889 4269.9558 19501.6509 292.4649 15231.6952 19538.5866 294.4161 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 2846.7554 3127.7048 3154.2826 320.6248 -38.8691 -799.8672 0.0000 6595.8543 4293.8999 19500.3855 294.1049 15206.4855 19542.4791 293.8266 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 2801.5565 3110.4574 3199.4356 316.0928 -38.2380 -796.1846 0.0000 6590.2301 4330.0042 19513.3540 296.5778 15183.3498 19552.2485 293.0052 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 2766.9175 3101.4859 3173.0948 350.4691 -37.1365 -739.8146 0.0000 6585.2784 4357.6051 19557.8996 298.4683 15200.2945 19600.9737 294.5447 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 2823.6359 3189.3360 3185.3086 339.0238 -37.9827 -782.4864 0.0000 6565.3785 4363.6266 19645.8403 298.8807 15282.2138 19687.7958 297.2357 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 2829.8619 3154.0363 3180.9806 342.9315 -37.1736 -735.2732 0.0000 6552.5276 4379.5434 19667.4344 299.9709 15287.8910 19705.1539 298.0014 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: 117.42, 0.0144937/step Wall: 118.154, 0.014585/step, 0.790018 hours remaining, 83.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 2862.6789 3141.5801 3192.5150 339.9412 -36.8460 -793.4276 0.0000 6560.3910 4356.6301 19623.4626 298.4015 15266.8325 19662.7385 298.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.270 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 2860.7059 3151.2788 3209.1592 331.6437 -35.7948 -741.5111 0.0000 6564.1670 4353.3300 19692.9787 298.1755 15339.6487 19733.9176 298.0180 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 2842.9142 3159.4641 3189.8471 338.6059 -37.4986 -741.4356 0.0000 6573.1132 4420.0378 19745.0482 302.7445 15325.0105 19782.5766 300.8383 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 2901.4947 3211.4966 3179.9107 329.7552 -37.3757 -807.0280 0.0000 6573.0632 4368.0950 19719.4117 299.1868 15351.3167 19763.5599 300.5664 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 2880.5714 3140.8943 3180.3432 338.5536 -37.9596 -716.2609 0.0000 6571.3228 4351.0539 19708.5187 298.0196 15357.4648 19750.4828 299.6923 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 2809.8302 3219.1645 3129.4835 340.2014 -37.7835 -769.7908 0.0000 6592.2857 4345.6715 19629.0625 297.6509 15283.3910 19674.7858 299.2823 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 2842.1980 3179.0993 3114.7889 320.1785 -37.6418 -708.0462 0.0000 6588.2211 4364.2522 19663.0500 298.9236 15298.7979 19701.8551 298.4250 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 2857.6206 3108.7682 3164.3386 343.1865 -37.9637 -738.6321 0.0000 6581.2059 4324.9877 19603.5118 296.2342 15278.5241 19641.6792 296.8981 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 2832.5266 3196.9946 3183.6204 316.6435 -38.0424 -762.1137 0.0000 6573.1600 4409.0474 19711.8364 301.9918 15302.7890 19755.9253 298.0114 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 2824.4219 3229.7446 3206.6208 321.3621 -37.8199 -778.8568 0.0000 6585.7446 4355.8688 19707.0862 298.3494 15351.2173 19750.4597 301.4425 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: 131.938, 0.0145178/step Wall: 132.766, 0.0146114/step, 0.787394 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 2933.0183 3252.6255 3164.7887 322.6296 -37.9052 -807.8195 0.0000 6575.3572 4356.7951 19759.4899 298.4128 15402.6948 19797.2134 302.0661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.438 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 2811.9664 3244.6820 3178.3234 308.9024 -36.9530 -793.5016 0.0000 6587.3005 4407.5329 19708.2529 301.8880 15300.7200 19751.9114 300.3854 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 2884.5272 3127.8296 3159.9516 312.2352 -38.2874 -768.1051 0.0000 6591.8226 4432.2295 19702.2033 303.5796 15269.9737 19735.9951 300.8882 LDB: ============= START OF LOAD BALANCING ============== 137.147 LDB: ============== END OF LOAD BALANCING =============== 137.147 LDB: =============== DONE WITH MIGRATION ================ 137.147 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 2803.9688 3143.0670 3167.1743 332.4117 -39.5025 -680.3753 0.0000 6587.2726 4361.2600 19675.2766 298.7186 15314.0166 19714.5623 298.4806 LDB: ============= START OF LOAD BALANCING ============== 138.65 LDB: ============== END OF LOAD BALANCING =============== 138.651 LDB: =============== DONE WITH MIGRATION ================ 138.651 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 2848.0005 3142.4813 3190.6407 325.3475 -39.3948 -760.8701 0.0000 6582.4894 4388.7911 19677.4856 300.6043 15288.6945 19716.9306 299.0712 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 2851.6255 3249.1176 3133.7447 330.6164 -38.8064 -741.6298 0.0000 6586.4174 4342.6836 19713.7690 297.4463 15371.0854 19745.6943 299.8376 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 2844.2201 3144.5497 3195.6388 341.5588 -39.2138 -774.7588 0.0000 6591.3784 4358.7096 19662.0829 298.5440 15303.3733 19705.2060 300.6020 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 2862.5217 3116.2143 3205.4078 312.0479 -39.6739 -743.4807 0.0000 6592.9657 4324.4522 19630.4549 296.1975 15306.0027 19671.4185 297.1746 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 2879.4972 3167.0013 3178.5968 337.6041 -39.1730 -789.5483 0.0000 6600.1127 4339.5437 19673.6346 297.2312 15334.0909 19712.8262 298.9743 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 2870.1086 3151.5821 3170.1273 304.9083 -39.4531 -750.2311 0.0000 6604.2004 4312.6991 19623.9417 295.3925 15311.2426 19668.2380 297.7280 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: 146.378, 0.0144399/step Wall: 147.298, 0.014532/step, 0.779078 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 2905.6846 3125.4028 3153.1594 332.3465 -38.6446 -773.5876 0.0000 6610.7309 4270.8668 19585.9589 292.5273 15315.0920 19623.2688 296.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.438 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 2845.0115 3169.9349 3117.5951 309.9461 -38.9436 -741.6542 0.0000 6601.9572 4287.1205 19550.9675 293.6406 15263.8470 19592.0126 295.9698 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 2848.4012 3105.0045 3164.4356 344.4899 -37.5102 -722.2964 0.0000 6579.8103 4319.3605 19601.6953 295.8488 15282.3349 19632.5029 297.2895 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 2819.0629 3162.9337 3183.8103 311.8000 -38.2535 -718.7370 0.0000 6575.0260 4389.6890 19685.3315 300.6659 15295.6424 19720.6258 298.3987 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 2895.2745 3243.8627 3172.1002 329.7671 -39.7165 -784.5147 0.0000 6592.7292 4333.8789 19743.3814 296.8432 15409.5025 19781.8513 300.8390 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 2837.1665 3162.2097 3159.6285 327.6564 -39.3193 -731.7520 0.0000 6599.7996 4388.7535 19704.1428 300.6018 15315.3894 19742.1562 300.9619 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 2882.2783 3107.5381 3205.6000 326.1760 -38.1814 -782.8872 0.0000 6600.2460 4393.3343 19694.1041 300.9155 15300.7697 19734.5746 298.5389 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 2835.6254 3220.0616 3176.0378 317.4047 -39.3157 -798.6211 0.0000 6598.7982 4476.4525 19786.4434 306.6086 15309.9910 19823.5830 301.5590 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 2899.6154 3178.6507 3173.4239 338.9249 -40.4774 -754.9519 0.0000 6595.1519 4394.5275 19784.8651 300.9973 15390.3375 19821.0053 302.8162 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 2866.2290 3205.8397 3178.9008 334.4938 -40.2271 -758.9866 0.0000 6598.1674 4379.3216 19763.7385 299.9557 15384.4169 19800.0269 301.9257 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: 160.943, 0.0145651/step Wall: 161.956, 0.0146584/step, 0.78178 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 2922.8508 3176.4925 3200.0261 334.3267 -39.8196 -772.2516 0.0000 6606.5555 4408.1973 19836.3776 301.9335 15428.1804 19874.9837 303.0039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE adk-step2.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, 83.438 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 2826.3983 3156.1236 3170.2358 343.7521 -38.0845 -743.7752 0.0000 6599.4187 4518.2955 19832.3642 309.4746 15314.0688 19880.0563 304.4793 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 2849.8998 3156.4920 3201.6789 320.7729 -39.0475 -775.6697 0.0000 6607.2163 4445.4697 19766.8124 304.4865 15321.3427 19806.7083 302.2165 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 2836.9351 3226.1712 3163.2451 343.3460 -39.1170 -707.3652 0.0000 6606.9414 4319.7750 19749.9316 295.8772 15430.1566 19783.2458 302.0341 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 2871.6221 3142.6142 3198.2360 342.1225 -39.8727 -815.5242 0.0000 6599.8933 4389.0926 19688.1838 300.6250 15299.0912 19731.6383 299.3523 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 2861.8309 3112.3523 3174.9610 324.2162 -39.5226 -721.9119 0.0000 6598.7370 4370.6439 19681.3067 299.3614 15310.6628 19716.4289 299.9229 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 2892.9257 3156.1216 3199.1865 306.2762 -37.9254 -787.5361 0.0000 6604.6454 4361.8680 19695.5618 298.7603 15333.6938 19736.0186 299.3646 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 2801.7237 3175.0814 3151.7068 322.4846 -37.4649 -732.4816 0.0000 6606.3317 4394.1115 19681.4933 300.9688 15287.3818 19721.1630 297.9447 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 2814.4276 3176.8439 3151.1245 319.9261 -39.1012 -730.2339 0.0000 6599.3160 4317.0252 19609.3282 295.6888 15292.3030 19653.2830 298.0921 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 2816.4354 3192.2140 3151.5762 322.1477 -38.3701 -775.0383 0.0000 6598.1639 4412.0755 19679.2043 302.1992 15267.1288 19720.0932 297.5901 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: 174.365, 0.0134226/step Wall: 175.459, 0.0135034/step, 0.71643 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 2836.9283 3160.1587 3181.7582 326.9027 -39.0368 -778.5383 0.0000 6608.0850 4363.4889 19659.7468 298.8713 15296.2579 19703.5493 298.8692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE adk-step2.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 2821.0093 3118.5379 3167.0307 362.5122 -38.8448 -749.3152 0.0000 6618.5900 4347.0771 19646.5971 297.7472 15299.5200 19682.1157 298.3495 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 2886.2978 3147.3353 3176.8259 352.0622 -39.6982 -802.2445 0.0000 6599.8080 4374.6380 19695.0245 299.6350 15320.3865 19737.4347 299.9051 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 2885.6879 3121.5145 3154.8547 317.9096 -38.6417 -763.9709 0.0000 6602.7647 4443.8632 19723.9821 304.3764 15280.1189 19769.9112 301.6163 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 2871.5263 3153.1030 3177.7762 317.1629 -37.6533 -777.0294 0.0000 6596.0069 4366.5579 19667.4504 299.0815 15300.8925 19701.0076 300.1918 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 2847.5854 3247.6183 3169.3016 326.3288 -37.4558 -779.8480 0.0000 6594.7677 4352.8591 19721.1571 298.1432 15368.2980 19762.5184 301.5012 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 2818.3316 3231.3406 3190.0042 331.2318 -37.6278 -800.7101 0.0000 6605.8082 4397.4829 19735.8613 301.1997 15338.3784 19783.3114 300.8958 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 2846.3311 3140.4939 3192.3552 348.2939 -38.4287 -760.0600 0.0000 6601.7631 4350.2112 19680.9597 297.9619 15330.7485 19721.6090 300.0096 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 2799.9717 3204.0387 3154.7811 316.7618 -36.7184 -734.1731 0.0000 6603.1660 4376.5600 19684.3876 299.7666 15307.8277 19718.9234 299.9054 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 2883.3115 3144.7699 3151.6876 320.9518 -37.0326 -729.7828 0.0000 6603.6129 4342.2925 19679.8107 297.4195 15337.5182 19721.5280 299.8270 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: 187.672, 0.0133066/step Wall: 188.847, 0.0133876/step, 0.706568 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 2885.9119 3154.7195 3136.1615 317.6597 -37.8688 -804.7136 0.0000 6599.7527 4425.1740 19676.7970 303.0963 15251.6230 19720.5990 298.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE adk-step2.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 2853.0999 3165.3188 3166.7113 303.1194 -38.2941 -789.3067 0.0000 6624.9358 4333.2278 19618.8123 296.7986 15285.5845 19656.3664 299.7719 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 2831.2259 3188.2256 3124.6123 308.8697 -38.0772 -753.1279 0.0000 6627.4975 4326.1234 19615.3492 296.3120 15289.2258 19652.0182 298.0460 LDB: ============= START OF LOAD BALANCING ============== 193.068 LDB: ============== END OF LOAD BALANCING =============== 193.069 LDB: =============== DONE WITH MIGRATION ================ 193.069 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 2862.6292 3102.7696 3169.5954 322.7026 -38.2079 -781.3873 0.0000 6623.6234 4369.7258 19631.4508 299.2985 15261.7250 19670.1385 297.1480 LDB: ============= START OF LOAD BALANCING ============== 194.489 LDB: ============== END OF LOAD BALANCING =============== 194.489 LDB: =============== DONE WITH MIGRATION ================ 194.489 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 2909.9526 3114.6453 3134.4836 338.5393 -37.8802 -779.4256 0.0000 6608.4086 4370.7011 19659.4247 299.3653 15288.7236 19699.0331 298.2625 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 2903.8019 3123.4897 3139.5291 336.8816 -37.5765 -796.5980 0.0000 6596.8815 4434.6082 19701.0176 303.7425 15266.4094 19738.9161 299.8330 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 2921.2588 3184.3412 3138.5974 330.5832 -39.8682 -800.7741 0.0000 6590.6002 4297.0485 19621.7870 294.3206 15324.7385 19664.4029 299.5147 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 2869.8031 3150.2735 3115.6985 325.0899 -39.7724 -801.2341 0.0000 6601.3469 4396.7405 19617.9459 301.1488 15221.2054 19655.9963 298.7167 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 2919.6231 3081.0439 3122.4268 337.8383 -39.8883 -772.4893 0.0000 6595.3545 4347.8438 19591.7527 297.7997 15243.9090 19629.6879 297.5851 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 2888.5303 3186.0037 3111.2079 318.5951 -39.3345 -760.1061 0.0000 6615.6506 4360.6093 19681.1563 298.6741 15320.5470 19721.1048 298.8538 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: 201.313, 0.0136414/step Wall: 202.569, 0.0137222/step, 0.720417 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 2862.9545 3178.2459 3144.2645 315.9518 -40.2157 -760.8019 0.0000 6618.5778 4361.9651 19680.9422 298.7669 15318.9771 19720.4733 300.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE adk-step2.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 2911.6682 3184.3375 3140.2911 336.0796 -39.9112 -737.4605 0.0000 6585.3706 4374.6839 19755.0592 299.6381 15380.3753 19793.9737 302.0309 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 2908.2870 3199.1106 3126.2047 329.6064 -37.2278 -783.0084 0.0000 6597.5199 4369.9146 19710.4070 299.3114 15340.4924 19754.8367 301.4213 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 2885.5175 3170.9173 3167.7125 314.7659 -36.9853 -726.8959 0.0000 6588.8022 4370.0321 19733.8663 299.3195 15363.8342 19769.5778 301.0596 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 2874.4280 3203.9439 3154.4315 317.2021 -40.1925 -722.9023 0.0000 6578.4561 4401.0723 19766.4390 301.4455 15365.3668 19803.2037 303.8392 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 2830.1688 3240.5361 3131.5854 325.5823 -39.0946 -799.2889 0.0000 6578.2474 4418.3350 19686.0716 302.6279 15267.7365 19730.0057 301.9680 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 2829.7329 3209.8067 3163.2558 331.5191 -38.5993 -804.5923 0.0000 6584.4248 4371.9861 19647.5337 299.4533 15275.5476 19692.1426 298.6179 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 2919.3818 3159.3679 3167.0085 298.6270 -38.8958 -785.1940 0.0000 6570.2959 4386.7617 19677.3530 300.4653 15290.5913 19715.6780 298.4858 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 2869.8320 3102.0417 3152.5199 317.8399 -37.9802 -754.0534 0.0000 6583.3837 4325.3497 19558.9335 296.2590 15233.5838 19602.5945 296.7737 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 2834.7795 3103.4343 3188.5654 337.4637 -38.8574 -772.3108 0.0000 6591.5503 4365.3590 19609.9840 298.9994 15244.6250 19654.4855 297.3040 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: 214.771, 0.0134572/step Wall: 216.107, 0.0135379/step, 0.706982 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 2862.5234 3091.2424 3142.5471 325.1359 -39.9338 -775.0406 0.0000 6598.8488 4331.2297 19536.5530 296.6618 15205.3233 19576.1754 297.2952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE adk-step2.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 2865.9203 3137.5217 3139.0649 311.9297 -39.4052 -779.7357 0.0000 6594.7506 4343.6553 19573.7015 297.5128 15230.0462 19612.1944 296.7438 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 2798.7804 3168.1535 3174.0458 363.1019 -37.8272 -764.4268 0.0000 6588.9466 4266.5800 19557.3542 292.2337 15290.7742 19594.3382 296.3882 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 2859.1271 3079.1586 3148.6644 343.0380 -37.6175 -733.5183 0.0000 6593.7368 4392.5769 19645.1662 300.8636 15252.5893 19682.5749 298.3760 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 2830.1070 3192.9670 3175.5758 298.6733 -36.4070 -754.6897 0.0000 6591.2658 4367.5814 19665.0736 299.1516 15297.4922 19710.1089 299.4350 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 2900.5224 3118.2448 3168.2056 304.3950 -38.2954 -789.7097 0.0000 6605.8697 4398.2783 19667.5107 301.2542 15269.2323 19713.0203 299.9848 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 2912.0593 3138.5450 3196.1685 335.8933 -36.5146 -774.3384 0.0000 6599.8802 4357.3766 19729.0700 298.4527 15371.6934 19763.8080 300.4015 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 2827.7568 3155.3059 3164.3925 323.7123 -38.2168 -722.7247 0.0000 6596.8646 4394.8163 19701.9069 301.0170 15307.0906 19734.0370 301.2425 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 2877.7899 3174.9338 3144.9069 332.4714 -39.2581 -769.8228 0.0000 6592.3981 4371.3237 19684.7429 299.4079 15313.4193 19726.4439 300.5041 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 2851.0351 3152.0160 3157.3900 332.0368 -38.7627 -756.7867 0.0000 6590.7693 4343.8729 19631.5707 297.5277 15287.6977 19668.8508 297.9014 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: 228.119, 0.0133486/step Wall: 229.536, 0.0134286/step, 0.697541 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 2867.6670 3169.2891 3142.8374 315.6145 -37.1655 -787.4093 0.0000 6590.0855 4334.8304 19595.7490 296.9084 15260.9186 19636.8970 298.5380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE adk-step2.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 2883.2928 3102.7175 3146.5666 338.0289 -37.5584 -759.0859 0.0000 6589.6978 4398.5950 19662.2544 301.2759 15263.6593 19706.3962 298.7048 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 2803.8390 3202.9459 3155.7261 327.8280 -38.6176 -743.5567 0.0000 6609.0954 4340.5942 19657.8542 297.3032 15317.2600 19697.6699 298.7129 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 2836.7440 3105.4372 3166.3534 320.2025 -37.8190 -711.2325 0.0000 6617.0762 4359.7567 19656.5185 298.6157 15296.7618 19692.0832 298.6408 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 2861.8421 3205.9403 3138.6974 292.8605 -36.9807 -806.1142 0.0000 6608.0777 4375.8933 19640.2164 299.7209 15264.3231 19678.0944 299.3944 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 2907.4866 3147.2862 3130.1778 324.6141 -37.8019 -826.3906 0.0000 6578.3873 4383.5990 19607.3586 300.2487 15223.7595 19650.5746 298.8511 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 2853.1199 3173.3753 3154.6712 306.7856 -38.4104 -792.9897 0.0000 6585.3726 4351.5758 19593.5003 298.0553 15241.9245 19634.5254 297.6745 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 2877.4546 3194.9616 3144.8205 325.6428 -37.4832 -786.0752 0.0000 6583.6645 4366.3626 19669.3482 299.0681 15302.9856 19712.8861 298.8413 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 2840.6572 3155.0603 3127.6984 333.7146 -39.5532 -773.6931 0.0000 6597.6756 4383.3036 19624.8635 300.2285 15241.5599 19661.7990 298.8785 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 2826.7515 3104.7531 3162.4935 318.2240 -40.9183 -749.3192 0.0000 6590.1932 4333.8724 19546.0502 296.8428 15212.1778 19592.6007 297.2632 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: 242.363, 0.0142434/step Wall: 243.867, 0.0143312/step, 0.740446 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 2868.6984 3116.0248 3133.0859 312.6413 -41.8895 -787.7664 0.0000 6582.9649 4302.7272 19486.4865 294.7095 15183.7593 19527.3033 296.2090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE adk-step2.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 2860.4235 3132.7638 3146.6991 336.1191 -39.8953 -809.8468 0.0000 6583.6759 4301.5539 19511.4932 294.6292 15209.9393 19555.8797 294.7653 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 2786.4723 3130.9614 3165.3129 318.6269 -38.7868 -783.5945 0.0000 6588.6653 4359.7787 19527.4362 298.6172 15167.6575 19571.6354 295.5561 LDB: ============= START OF LOAD BALANCING ============== 248.372 LDB: ============== END OF LOAD BALANCING =============== 248.372 LDB: =============== DONE WITH MIGRATION ================ 248.372 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 2862.4474 3128.5514 3135.7978 309.1371 -40.1616 -798.1008 0.0000 6607.6565 4276.7456 19482.0735 292.9299 15205.3279 19525.8260 293.4168 LDB: ============= START OF LOAD BALANCING ============== 249.87 LDB: ============== END OF LOAD BALANCING =============== 249.87 LDB: =============== DONE WITH MIGRATION ================ 249.87 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 2782.7617 3148.3152 3126.1762 306.5962 -38.3727 -762.1563 0.0000 6604.3324 4341.8204 19509.4731 297.3872 15167.6527 19550.0413 294.9330 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 2815.7206 3153.5388 3132.6170 319.1498 -38.0460 -749.3313 0.0000 6595.8641 4316.8595 19546.3726 295.6775 15229.5131 19584.9160 295.5112 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 2828.4255 3152.6641 3122.1207 311.0064 -38.6618 -762.1788 0.0000 6593.8288 4327.2966 19534.5015 296.3924 15207.2049 19572.5546 295.7880 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 2789.2515 3095.2656 3141.1308 314.8848 -39.1326 -804.9779 0.0000 6591.7909 4349.4897 19437.7029 297.9125 15088.2132 19485.3124 295.0080 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 2847.1285 3083.2838 3163.7894 347.8203 -37.8929 -791.4967 0.0000 6600.4805 4323.4480 19536.5608 296.1288 15213.1128 19568.9344 293.1968 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 2796.0978 3099.3444 3132.5946 317.2928 -38.8146 -734.8326 0.0000 6607.6717 4382.8257 19562.1798 300.1958 15179.3542 19600.0452 295.3905 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: 256.86, 0.0144974/step Wall: 258.456, 0.0145887/step, 0.749697 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 2755.5022 3221.0798 3135.0598 319.1196 -39.3760 -778.1182 0.0000 6591.7884 4381.4104 19586.4659 300.0988 15205.0555 19628.6500 296.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE adk-step2.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 2829.2871 3208.6510 3122.2795 313.1021 -38.7000 -765.6806 0.0000 6575.6406 4317.2730 19561.8526 295.7058 15244.5797 19599.1098 298.8183 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 2818.9459 3179.9370 3135.8816 320.9435 -38.6631 -743.0944 0.0000 6592.0370 4311.7895 19577.7770 295.3302 15265.9875 19613.1168 298.7900 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 2847.7206 3100.4679 3149.5410 340.2048 -36.8117 -794.3511 0.0000 6604.5350 4387.8114 19599.1179 300.5372 15211.3065 19636.8312 298.0482 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 2866.5232 3161.3683 3137.4633 322.3585 -38.3492 -811.5943 0.0000 6606.7991 4293.8505 19538.4196 294.1015 15244.5691 19571.0847 296.0890 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 2834.8671 3131.3575 3121.7635 325.8470 -38.0001 -786.5456 0.0000 6608.4796 4318.0870 19515.8560 295.7616 15197.7690 19559.4326 295.4487 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 2842.6443 3128.5806 3125.0994 328.5595 -37.1256 -776.1678 0.0000 6609.9075 4392.6492 19614.1470 300.8686 15221.4978 19657.6672 296.0952 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 2866.2413 3198.3439 3134.2056 335.0327 -36.9927 -807.2669 0.0000 6601.7511 4355.9876 19647.3027 298.3575 15291.3150 19685.1196 299.6737 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 2866.1281 3129.3724 3101.9270 330.3734 -37.0934 -771.3086 0.0000 6602.5393 4383.3114 19605.2495 300.2290 15221.9381 19649.9141 299.8442 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 2883.3888 3109.1419 3122.2970 341.0264 -37.5361 -771.8673 0.0000 6610.8018 4321.3207 19578.5732 295.9831 15257.2525 19612.7281 297.6752 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: 271.15, 0.0142898/step Wall: 272.836, 0.0143805/step, 0.735004 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 2848.2119 3118.8552 3121.9253 329.0714 -37.6788 -782.6766 0.0000 6600.9840 4421.0526 19619.7450 302.8141 15198.6924 19663.1945 297.1354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE adk-step2.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 2797.0325 3105.8407 3141.1831 321.5081 -38.3136 -750.9692 0.0000 6593.0964 4339.9739 19509.3519 297.2607 15169.3780 19552.5679 296.4068 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 2856.9091 3181.5238 3124.0604 332.3710 -37.4103 -794.5815 0.0000 6594.0261 4290.5707 19547.4694 293.8769 15256.8986 19588.3744 295.7093 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 2845.0920 3131.9567 3127.2503 326.6030 -38.1786 -780.7393 0.0000 6603.8354 4381.9449 19597.7644 300.1354 15215.8195 19636.7714 295.9199 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 2854.0574 3156.9042 3119.2324 322.1495 -38.0971 -794.4644 0.0000 6617.0447 4362.0191 19598.8458 298.7706 15236.8267 19639.7397 296.6515 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 2822.9531 3100.1658 3136.9420 316.8402 -37.7379 -767.4591 0.0000 6624.7303 4349.3756 19545.8101 297.9046 15196.4345 19589.8555 297.3919 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 2891.7167 3152.4251 3148.9222 303.7765 -37.7990 -836.6551 0.0000 6606.7258 4307.0764 19536.1885 295.0074 15229.1121 19572.1030 295.4011 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 2846.4557 3143.4490 3138.6000 357.5992 -38.3771 -788.4935 0.0000 6605.3486 4267.2906 19531.8726 292.2823 15264.5820 19566.4987 297.3088 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 2815.6481 3112.2276 3135.4337 329.2239 -39.0176 -727.7462 0.0000 6612.9638 4316.6639 19555.3970 295.6641 15238.7332 19592.2413 295.9632 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 2838.9931 3120.2171 3155.5716 336.1711 -37.6884 -770.9560 0.0000 6626.4766 4266.7588 19535.5439 292.2459 15268.7852 19575.7402 296.8227 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: 285.59, 0.0144405/step Wall: 287.367, 0.0145308/step, 0.73865 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 2805.3105 3138.8628 3147.4400 327.9753 -40.3280 -811.8860 0.0000 6608.2704 4367.2863 19542.9312 299.1314 15175.6449 19581.8272 296.1693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE adk-step2.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 2900.8107 3044.7077 3122.1992 316.9831 -39.7631 -771.7246 0.0000 6600.3792 4313.7011 19487.2934 295.4612 15173.5922 19527.9723 295.8675 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 2869.4358 3106.6620 3130.6259 318.2341 -37.7207 -754.8244 0.0000 6590.0288 4242.5759 19465.0175 290.5895 15222.4416 19507.4102 294.7568 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 2795.8537 3112.2645 3179.6961 310.6280 -38.9614 -756.7247 0.0000 6604.0057 4360.1006 19566.8625 298.6392 15206.7619 19603.4026 293.7099 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 2793.3553 3127.2921 3159.7540 307.7458 -39.3738 -785.2342 0.0000 6587.0284 4362.8707 19513.4383 298.8290 15150.5676 19549.2011 295.7758 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 2856.5738 3136.1889 3143.1368 329.2347 -39.5725 -760.3257 0.0000 6608.2838 4315.6372 19589.1570 295.5938 15273.5198 19624.7289 296.4904 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 2915.8004 3079.2776 3148.5617 325.3942 -37.7470 -813.1730 0.0000 6613.5575 4344.9412 19576.6125 297.6009 15231.6713 19622.4422 297.4696 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 2808.4004 3131.3684 3180.8148 317.8435 -36.8957 -769.1164 0.0000 6614.1351 4394.9043 19641.4544 301.0231 15246.5500 19686.1927 298.9106 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 2809.2095 3102.4509 3136.9421 321.7626 -37.4736 -781.4497 0.0000 6605.0805 4440.9902 19597.5126 304.1797 15156.5224 19637.6393 299.2016 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 2788.8333 3170.0125 3119.1825 332.7737 -36.7879 -762.7213 0.0000 6629.7194 4361.0372 19602.0494 298.7034 15241.0121 19637.2108 298.2485 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: 300.019, 0.0144282/step Wall: 301.885, 0.0145179/step, 0.733959 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 2779.6794 3149.6010 3110.0200 318.0285 -35.4283 -757.7668 0.0000 6615.9289 4406.1404 19586.2030 301.7927 15180.0626 19625.6612 298.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE adk-step2.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 2833.1391 3142.6532 3130.0942 319.1686 -36.1549 -743.3614 0.0000 6611.3875 4340.5685 19597.4948 297.3014 15256.9263 19637.6413 297.3096 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 2852.9947 3183.0541 3138.0363 302.8289 -36.4664 -777.5430 0.0000 6608.6810 4338.8981 19610.4838 297.1870 15271.5857 19643.8239 298.6101 LDB: ============= START OF LOAD BALANCING ============== 306.045 LDB: ============== END OF LOAD BALANCING =============== 306.045 LDB: =============== DONE WITH MIGRATION ================ 306.045 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 2858.8081 3163.3239 3149.7886 327.5688 -36.8153 -791.7524 0.0000 6629.1096 4394.9691 19695.0003 301.0275 15300.0312 19737.1631 298.6190 LDB: ============= START OF LOAD BALANCING ============== 307.412 LDB: ============== END OF LOAD BALANCING =============== 307.412 LDB: =============== DONE WITH MIGRATION ================ 307.412 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 2935.0518 3084.4181 3160.5379 338.0146 -35.6042 -798.3915 0.0000 6628.4252 4401.1917 19713.6435 301.4537 15312.4518 19744.9298 303.0708 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 2885.1137 3176.1989 3153.3376 339.3120 -36.8497 -770.7176 0.0000 6628.9383 4346.6270 19721.9603 297.7164 15375.3334 19759.4229 302.4494 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 2882.6136 3146.0343 3145.5451 348.1822 -38.0478 -783.8107 0.0000 6637.9647 4347.7338 19686.2153 297.7922 15338.4815 19720.1051 300.6508 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 2886.1921 3166.6776 3125.2222 332.0467 -37.5600 -740.5137 0.0000 6641.1193 4339.5406 19712.7249 297.2310 15373.1843 19746.3861 300.9987 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 2847.7048 3198.7682 3156.0551 332.9651 -38.1125 -742.8092 0.0000 6637.6165 4289.0801 19681.2682 293.7748 15392.1881 19720.2600 300.6167 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 2824.3552 3192.1973 3138.8045 335.1647 -37.7016 -802.7414 0.0000 6631.8127 4400.9822 19682.8737 301.4394 15281.8915 19723.4180 300.7857 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: 313.609, 0.0135901/step Wall: 315.558, 0.0136727/step, 0.687432 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 2817.5318 3124.0930 3179.1002 339.4805 -37.8117 -785.7181 0.0000 6638.7176 4387.6052 19662.9984 300.5231 15275.3932 19701.8199 299.3562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE adk-step2.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 2823.8769 3111.3207 3154.4777 322.7624 -37.4513 -771.7349 0.0000 6631.9089 4422.0951 19657.2554 302.8855 15235.1603 19696.3301 300.0655 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 2846.6039 3112.8819 3159.6615 335.9223 -36.7089 -802.8012 0.0000 6604.5684 4429.9992 19650.1271 303.4268 15220.1279 19693.4748 301.0332 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 2874.8335 3167.0087 3147.5145 335.7870 -35.4872 -823.3237 0.0000 6602.1321 4413.2952 19681.7601 302.2827 15268.4649 19719.3052 301.4073 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 2841.9576 3232.4866 3098.5037 329.7642 -36.2785 -788.7731 0.0000 6602.8567 4441.8490 19722.3661 304.2385 15280.5171 19765.2286 300.8305 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 2831.9527 3185.4836 3122.8997 328.1751 -37.4742 -756.0267 0.0000 6594.8081 4381.3671 19651.1854 300.0959 15269.8183 19685.8666 301.9886 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 2890.9549 3210.5500 3139.5320 313.4563 -37.9768 -776.8137 0.0000 6597.9564 4419.4633 19757.1224 302.7052 15337.6591 19800.3571 301.7451 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 2821.5756 3201.7668 3163.4527 347.1005 -38.9883 -799.9949 0.0000 6597.4424 4485.8463 19778.2010 307.2520 15292.3547 19823.3581 304.9663 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 2805.7821 3128.3445 3143.1312 315.9264 -40.0683 -738.6597 0.0000 6602.4081 4504.5825 19721.4467 308.5353 15216.8642 19770.3966 302.7716 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 2859.4872 3176.3369 3149.4306 321.9245 -39.6216 -766.0606 0.0000 6604.9385 4422.1576 19728.5932 302.8897 15306.4355 19770.2209 303.9670 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: 327.043, 0.0134343/step Wall: 329.074, 0.0135161/step, 0.675803 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 2893.3330 3186.2388 3122.4239 345.3299 -39.5865 -781.5360 0.0000 6612.4176 4374.9271 19713.5477 299.6547 15338.6206 19751.9747 303.1218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE adk-step2.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 2840.9880 3171.8402 3179.1645 325.5451 -38.7197 -749.7686 0.0000 6605.3274 4382.5078 19716.8847 300.1740 15334.3769 19758.1644 301.0084 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 2871.3287 3115.8461 3131.2298 342.3214 -38.3144 -731.1731 0.0000 6631.9931 4386.9414 19710.1730 300.4777 15323.2316 19747.5954 301.6356 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 2851.0962 3138.8594 3152.1205 338.5811 -37.4134 -755.4572 0.0000 6620.9806 4401.9588 19710.7260 301.5062 15308.7672 19748.3537 302.9063 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 2842.8255 3158.1350 3126.2542 330.6269 -38.1939 -743.9102 0.0000 6628.1930 4383.6937 19687.6242 300.2552 15303.9304 19723.3225 301.2755 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 2842.7743 3136.2210 3167.5554 341.3565 -38.3055 -796.3815 0.0000 6619.8170 4408.6513 19681.6885 301.9646 15273.0372 19723.3796 302.1973 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 2864.8881 3102.6148 3157.4007 344.3996 -37.8207 -771.4853 0.0000 6612.3018 4385.5408 19657.8399 300.3817 15272.2991 19696.1857 300.3012 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 2844.3898 3134.2193 3152.2014 337.0937 -37.6378 -789.7055 0.0000 6627.8345 4385.8419 19654.2372 300.4023 15268.3953 19692.5879 300.6494 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 2878.6421 3220.2692 3061.5798 315.7681 -36.9956 -822.0164 0.0000 6624.1745 4435.7485 19677.1702 303.8206 15241.4217 19715.7988 300.9850 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 2906.6577 3153.2136 3134.8655 328.7256 -37.8145 -821.3081 0.0000 6614.7436 4326.5706 19605.6540 296.3426 15279.0833 19645.8255 299.9050 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: 340.405, 0.0133622/step Wall: 342.514, 0.0134399/step, 0.668263 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 2829.8131 3215.5318 3122.3485 311.6989 -37.5091 -736.3171 0.0000 6607.3474 4403.0929 19716.0064 301.5839 15312.9135 19744.6849 300.9749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE adk-step2.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 2828.8411 3189.5368 3145.8817 333.5707 -37.2733 -806.6775 0.0000 6602.8367 4389.9138 19646.6300 300.6812 15256.7162 19686.2210 301.4609 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 2865.8540 3146.5486 3127.1772 346.7489 -39.3008 -772.0134 0.0000 6597.5162 4378.6622 19651.1929 299.9106 15272.5306 19686.3564 298.3932 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 2810.7779 3149.9521 3163.8868 320.8477 -39.0130 -757.4783 0.0000 6597.3432 4345.6229 19591.9392 297.6476 15246.3163 19635.9287 299.0102 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 2856.3429 3125.7102 3148.2392 327.3710 -38.6641 -790.1182 0.0000 6601.0834 4315.3691 19545.3336 295.5754 15229.9645 19579.7179 297.8783 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 2832.9820 3152.0323 3125.1365 336.4307 -37.0369 -796.8010 0.0000 6589.8916 4399.9072 19602.5425 301.3657 15202.6353 19650.5956 298.5010 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 2788.8170 3218.8460 3117.7187 335.2899 -36.4299 -812.2288 0.0000 6598.6016 4321.2243 19531.8389 295.9765 15210.6145 19573.4529 299.3055 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 2905.5832 3123.0939 3162.6891 329.3700 -36.8763 -765.0336 0.0000 6601.8969 4254.9719 19575.6950 291.4386 15320.7232 19612.7259 297.6881 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 2871.9094 3177.9930 3135.0689 333.5113 -37.5125 -826.2764 0.0000 6606.7654 4401.1916 19662.6507 301.4537 15261.4590 19700.9972 300.5409 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 2848.8262 3143.6872 3171.9532 330.5351 -39.1357 -746.9460 0.0000 6613.4958 4382.8284 19705.2443 300.1959 15322.4159 19746.4433 301.1752 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: 353.723, 0.0133177/step Wall: 355.913, 0.013399/step, 0.662508 hours remaining, 83.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 2857.7548 3114.5600 3131.2523 331.3522 -37.0462 -767.7619 0.0000 6591.5067 4365.0710 19586.6890 298.9797 15221.6180 19624.2732 300.4570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE adk-step2.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 2858.4969 3123.3405 3116.4242 325.0502 -36.7988 -770.7272 0.0000 6581.2378 4341.1257 19538.1494 297.3396 15197.0236 19582.1097 296.4356 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 2868.6745 3133.1397 3129.6653 318.7578 -38.7161 -803.1012 0.0000 6580.4778 4362.5519 19551.4497 298.8071 15188.8979 19590.9907 295.8935 LDB: ============= START OF LOAD BALANCING ============== 360.13 LDB: ============== END OF LOAD BALANCING =============== 360.13 LDB: =============== DONE WITH MIGRATION ================ 360.13 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 2833.4998 3143.8484 3110.5659 311.6677 -38.0429 -756.2992 0.0000 6587.8421 4374.9507 19568.0325 299.6564 15193.0818 19604.8629 296.8736 LDB: ============= START OF LOAD BALANCING ============== 361.494 LDB: ============== END OF LOAD BALANCING =============== 361.495 LDB: =============== DONE WITH MIGRATION ================ 361.495 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 2828.5373 3121.5678 3138.8929 327.5986 -37.0216 -791.1561 0.0000 6602.6312 4338.8801 19529.9301 297.1858 15191.0500 19567.4322 297.4992 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 2885.6038 3190.1445 3137.4560 334.5505 -37.7083 -829.3107 0.0000 6621.5007 4351.6960 19653.9327 298.0636 15302.2367 19692.8924 298.2399 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 2854.0652 3191.5723 3158.9213 348.4667 -36.2587 -808.4751 0.0000 6614.2167 4332.0131 19654.5215 296.7154 15322.5084 19693.6830 299.4775 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 2860.3893 3109.8613 3134.7874 323.0243 -37.5431 -785.7859 0.0000 6630.2327 4377.6236 19612.5897 299.8394 15234.9661 19653.3876 299.3729 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 2834.7628 3195.5779 3134.6225 333.8520 -38.1143 -757.4468 0.0000 6625.7340 4325.3439 19654.3321 296.2586 15328.9882 19692.3131 299.9921 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 2886.0954 3138.7510 3151.9715 337.6938 -36.9575 -777.4385 0.0000 6634.8932 4369.5309 19704.5398 299.2851 15335.0090 19738.1793 300.2348 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: 367.095, 0.0133722/step Wall: 369.359, 0.0134465/step, 0.661118 hours remaining, 83.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 2894.0629 3141.6300 3141.5878 318.2243 -36.5570 -802.4476 0.0000 6637.4417 4304.2856 19598.2276 294.8163 15293.9420 19637.4229 299.9931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE adk-step2.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 2860.8068 3201.6031 3125.1447 324.9203 -34.7868 -794.4299 0.0000 6622.9888 4323.9742 19630.2212 296.1648 15306.2470 19668.4331 297.3058 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 2861.4498 3178.2514 3120.7610 329.9406 -37.7408 -766.2764 0.0000 6625.6469 4318.9236 19630.9561 295.8189 15312.0325 19674.5786 299.0441 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 2868.6216 3161.2593 3117.2935 335.6496 -37.6406 -763.7200 0.0000 6617.8137 4348.9963 19648.2734 297.8787 15299.2771 19688.0685 299.4596 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 2835.5713 3126.6522 3140.9929 328.0654 -38.7521 -793.4127 0.0000 6606.2569 4405.5762 19610.9501 301.7540 15205.3739 19650.6381 299.5966 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 2899.8338 3152.4763 3148.7939 306.9514 -39.3770 -814.9733 0.0000 6607.2079 4350.1288 19611.0419 297.9562 15260.9131 19648.9819 299.5172 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 2860.7441 3123.1159 3092.5842 324.5685 -41.0546 -778.0228 0.0000 6594.2609 4382.3615 19558.5577 300.1640 15176.1962 19599.7207 298.3148 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 2827.7119 3125.6261 3164.9529 328.7992 -40.9333 -758.7282 0.0000 6604.4234 4323.5490 19575.4009 296.1357 15251.8519 19612.8765 297.7229 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 2838.8387 3125.9223 3150.6473 324.7079 -39.1213 -834.1874 0.0000 6604.9375 4430.4631 19602.2081 303.4586 15171.7450 19644.6493 298.9425 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 2855.4558 3150.4140 3164.4377 325.3922 -38.5609 -781.2801 0.0000 6620.3124 4323.8532 19620.0241 296.1565 15296.1709 19656.9809 299.3433 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: 380.406, 0.0133114/step Wall: 382.749, 0.0133901/step, 0.654626 hours remaining, 83.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 2824.0755 3183.3322 3131.3143 316.0924 -38.5080 -815.3979 0.0000 6618.8013 4366.3377 19586.0475 299.0664 15219.7099 19630.2064 297.9810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE adk-step2.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 2797.0775 3177.5576 3125.8019 328.7191 -37.2901 -803.8378 0.0000 6636.2033 4368.1114 19592.3429 299.1879 15224.2315 19629.4111 298.5707 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 2823.1850 3144.0866 3128.7579 320.3057 -37.9384 -862.1683 0.0000 6644.6549 4419.3411 19580.2245 302.6968 15160.8835 19623.4932 298.2103 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 2843.5074 3067.5586 3129.1541 332.7396 -38.9093 -729.7040 0.0000 6642.8852 4428.0977 19675.3293 303.2966 15247.2316 19715.4130 299.8702 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 2851.1577 3184.4814 3116.5423 321.8525 -39.2027 -771.6818 0.0000 6640.9699 4478.6327 19782.7520 306.7579 15304.1193 19824.2435 302.8288 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 2865.3326 3199.3303 3144.6361 324.2729 -37.9339 -742.1830 0.0000 6639.2196 4413.7584 19806.4330 302.3144 15392.6746 19842.9757 305.4746 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 2904.3313 3217.1747 3149.8161 319.0079 -36.8103 -784.3877 0.0000 6643.3860 4397.2136 19809.7316 301.1812 15412.5180 19850.6828 305.6362 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 2874.9872 3230.3315 3134.9229 352.7029 -37.4813 -806.0252 0.0000 6634.2860 4441.5145 19825.2386 304.2156 15383.7241 19862.8956 306.2127 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 2872.1889 3135.8426 3144.1342 321.1433 -37.3729 -729.8934 0.0000 6639.6481 4386.7666 19732.4574 300.4657 15345.6909 19769.7299 304.4042 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 2819.9636 3147.1823 3155.5378 329.1193 -38.4720 -745.8793 0.0000 6642.1252 4379.8089 19689.3858 299.9891 15309.5769 19726.2210 302.3944 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: 394.18, 0.0137732/step Wall: 396.608, 0.0138586/step, 0.673684 hours remaining, 83.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 2815.2365 3209.4775 3116.6241 324.0923 -38.1716 -720.4064 0.0000 6629.5839 4373.2162 19709.6526 299.5376 15336.4363 19744.5539 301.3775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE adk-step2.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 2860.3387 3096.3763 3170.9800 345.1529 -39.2841 -804.3546 0.0000 6611.9534 4449.2105 19690.3730 304.7427 15241.1625 19727.0040 302.2372 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 2873.3134 3201.3169 3157.5047 334.3614 -39.3609 -840.1955 0.0000 6635.6345 4322.4381 19645.0125 296.0596 15322.5745 19687.4198 299.6646 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 2846.8358 3196.7553 3137.8512 338.7900 -39.8068 -808.1850 0.0000 6647.9776 4305.4086 19625.6266 294.8932 15320.2181 19664.8282 298.3951 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 2821.5352 3183.8794 3140.5170 332.8768 -39.0858 -818.0616 0.0000 6646.8250 4343.6394 19612.1254 297.5117 15268.4860 19655.0331 297.8362 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 2828.4780 3087.8049 3149.6676 328.8767 -38.7241 -764.8793 0.0000 6643.3174 4387.4608 19622.0020 300.5132 15234.5412 19660.5629 299.1840 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 2763.5255 3173.6294 3147.4138 308.4724 -38.7178 -729.2584 0.0000 6643.7979 4345.2582 19614.1209 297.6226 15268.8628 19650.0392 298.0471 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 2866.1493 3142.6922 3128.2215 307.6857 -39.0260 -724.3613 0.0000 6637.2046 4343.5733 19662.1393 297.5072 15318.5660 19698.0740 299.1491 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 2881.7278 3104.4804 3111.0763 318.4468 -38.7863 -789.9839 0.0000 6643.9055 4339.9708 19570.8373 297.2605 15230.8666 19608.5043 299.1508 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 2892.8834 3233.3517 3073.1936 323.5485 -40.1464 -834.7282 0.0000 6638.4953 4280.3891 19566.9869 293.1795 15286.5978 19604.6407 297.3652 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: 407.735, 0.0135557/step Wall: 410.245, 0.0136369/step, 0.659116 hours remaining, 83.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 2798.1220 3176.0566 3135.6162 325.3005 -40.2302 -765.2943 0.0000 6616.8522 4352.3536 19598.7766 298.1086 15246.4230 19638.3874 298.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE adk-step2.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 2779.3717 3185.3796 3089.1875 344.9268 -40.2014 -741.0245 0.0000 6609.1309 4426.8227 19653.5932 303.2093 15226.7705 19694.9767 299.8265 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 2839.3383 3170.0438 3132.4642 343.4369 -41.9966 -794.0054 0.0000 6620.8564 4375.5828 19645.7204 299.6997 15270.1376 19690.3634 301.7897 LDB: ============= START OF LOAD BALANCING ============== 414.461 LDB: ============== END OF LOAD BALANCING =============== 414.461 LDB: =============== DONE WITH MIGRATION ================ 414.461 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 2836.0016 3148.3454 3126.2808 312.5603 -39.3770 -788.7009 0.0000 6632.3113 4409.0568 19636.4783 301.9924 15227.4214 19680.3097 299.5459 LDB: ============= START OF LOAD BALANCING ============== 415.829 LDB: ============== END OF LOAD BALANCING =============== 415.829 LDB: =============== DONE WITH MIGRATION ================ 415.829 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 2881.1031 3149.6945 3131.5683 325.9967 -38.8264 -828.2722 0.0000 6639.2586 4400.4668 19660.9893 301.4041 15260.5225 19701.9335 302.2305 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 2850.1473 3104.9656 3121.3645 346.0148 -39.1983 -808.7046 0.0000 6639.4043 4415.7376 19629.7312 302.4500 15213.9936 19666.8103 299.0546 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 2843.3632 3141.9568 3091.4767 317.6383 -39.7966 -788.6210 0.0000 6637.9144 4390.8615 19594.7932 300.7462 15203.9318 19633.0878 298.5666 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 2786.9498 3200.0479 3109.8699 322.3844 -38.3366 -795.0897 0.0000 6615.4591 4372.5421 19573.8269 299.4914 15201.2848 19615.3838 298.9229 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 2774.9253 3138.3989 3126.1278 341.6036 -40.3923 -776.0830 0.0000 6597.9267 4425.7738 19588.2810 303.1374 15162.5072 19631.7475 298.7151 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 2827.5417 3170.9361 3142.8929 321.0129 -37.2870 -776.7874 0.0000 6597.4787 4305.9059 19551.6938 294.9272 15245.7879 19591.2105 297.5728 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: 421.135, 0.0133996/step Wall: 423.723, 0.013478/step, 0.647694 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 2846.4044 3130.0465 3111.0412 353.4617 -38.6030 -801.2948 0.0000 6587.3180 4359.6985 19548.0725 298.6117 15188.3740 19585.6504 296.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE adk-step2.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 2819.1940 3101.3156 3125.0735 326.1854 -39.9105 -807.6632 0.0000 6598.5041 4446.0858 19568.7847 304.5287 15122.6988 19611.9149 298.2544 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 2851.2868 3152.5677 3134.0065 329.5699 -38.1971 -791.7303 0.0000 6587.6632 4340.4286 19565.5954 297.2918 15225.1668 19606.3491 297.3852 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 2823.7911 3229.2161 3120.6713 305.9602 -38.4226 -793.4607 0.0000 6592.2006 4381.4430 19621.3989 300.1010 15239.9560 19660.2609 298.6853 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 2851.2187 3200.4720 3105.2009 321.3648 -40.5020 -754.2888 0.0000 6614.0669 4245.6200 19543.1524 290.7980 15297.5324 19582.3917 299.1748 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 2881.0378 3050.9849 3133.4286 317.3608 -39.8656 -787.8727 0.0000 6608.9178 4373.0787 19537.0704 299.5281 15163.9918 19578.2013 296.2874 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 2847.6987 3042.3423 3132.0794 357.1339 -39.5423 -750.3590 0.0000 6601.7780 4318.2813 19509.4123 295.7749 15191.1310 19551.4331 296.6351 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 2855.7655 3141.9936 3098.8385 338.2273 -37.6173 -785.6303 0.0000 6616.2765 4318.7824 19546.6362 295.8092 15227.8538 19585.2509 297.1776 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 2811.3904 3170.8857 3125.7598 342.4808 -38.6462 -788.2444 0.0000 6613.8644 4326.7893 19564.2797 296.3576 15237.4905 19604.2291 297.9160 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 2852.6408 3157.3490 3116.6063 325.8006 -39.2169 -766.8569 0.0000 6612.9224 4315.2831 19574.5285 295.5695 15259.2453 19612.0695 297.7110 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: 435.114, 0.0139792/step Wall: 437.787, 0.0140643/step, 0.671962 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 2860.2774 3114.0460 3131.7251 310.4989 -40.5034 -772.7436 0.0000 6606.9872 4361.1712 19571.4587 298.7126 15210.2875 19609.9308 297.5613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE adk-step2.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 2846.6644 3183.4665 3147.3825 309.3153 -38.9033 -759.4020 0.0000 6596.9169 4381.9059 19667.3462 300.1328 15285.4403 19705.6747 300.5499 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 2861.0129 3183.4336 3094.4430 349.4312 -38.0363 -735.5557 0.0000 6613.4285 4307.2326 19635.3898 295.0181 15328.1572 19675.9131 300.9028 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 2789.5879 3133.0893 3134.8779 336.3480 -39.4601 -730.6781 0.0000 6613.5977 4402.7129 19640.0755 301.5579 15237.3626 19675.4524 300.4485 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 2856.1004 3095.1984 3121.6002 339.7649 -37.9458 -772.9666 0.0000 6617.0126 4390.1045 19608.8685 300.6943 15218.7640 19647.2094 300.7378 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 2853.5672 3102.5038 3124.5937 307.8672 -35.9751 -741.5329 0.0000 6610.2611 4343.8161 19565.1010 297.5238 15221.2849 19601.7244 298.7160 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 2836.0475 3210.0101 3106.8488 310.5107 -35.3233 -802.4350 0.0000 6615.9403 4365.1629 19606.7620 298.9860 15241.5991 19649.8635 298.9644 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 2871.4669 3172.4831 3127.3437 315.8268 -37.0067 -773.7251 0.0000 6650.3640 4356.4180 19683.1707 298.3870 15326.7527 19723.6960 299.4956 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 2862.7379 3177.2676 3119.6356 321.6403 -39.1412 -785.7188 0.0000 6643.1119 4377.2351 19676.7685 299.8128 15299.5334 19712.7656 300.0504 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 2909.1952 3124.1529 3158.7529 307.4868 -36.8160 -770.7925 0.0000 6612.7187 4401.8924 19706.5902 301.5017 15304.6979 19747.1124 301.9655 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: 448.829, 0.0137146/step Wall: 451.585, 0.0137981/step, 0.65541 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 2859.5924 3189.7327 3146.1783 331.0843 -36.2952 -779.3156 0.0000 6596.5616 4408.9271 19716.4655 301.9835 15307.5384 19754.1607 301.9178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE adk-step2.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 2832.2739 3149.4812 3138.1387 348.6897 -36.2992 -789.6999 0.0000 6607.6385 4437.6432 19687.8661 303.9504 15250.2229 19729.7386 302.5728 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 2815.8615 3145.4739 3150.9388 323.0237 -37.4810 -742.8882 0.0000 6604.9406 4376.7667 19636.6359 299.7808 15259.8693 19670.6481 300.3238 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 2788.5233 3215.9662 3117.6886 327.7813 -37.3423 -783.7247 0.0000 6606.6384 4369.4481 19604.9789 299.2795 15235.5308 19644.5785 298.7831 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 2854.2012 3171.7730 3099.3640 313.9503 -39.3152 -708.8827 0.0000 6595.2968 4325.2673 19611.6546 296.2534 15286.3873 19647.0100 297.8420 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 2818.5986 3209.9281 3111.4609 312.6107 -40.1551 -749.8481 0.0000 6600.1953 4309.6060 19572.3965 295.1807 15262.7904 19610.7018 299.5052 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 2829.4871 3210.5158 3131.7583 301.5979 -40.2365 -801.4142 0.0000 6592.8723 4350.2472 19574.8279 297.9643 15224.5807 19621.2283 297.1975 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 2812.7515 3129.6363 3123.8873 340.8068 -39.2052 -724.7695 0.0000 6590.8462 4321.7263 19555.6797 296.0108 15233.9534 19595.1053 297.2571 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 2803.1783 3120.3049 3097.0703 316.9616 -39.5046 -734.2459 0.0000 6600.4942 4351.2992 19515.5582 298.0364 15164.2589 19552.5030 296.5227 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 2807.1530 3105.1353 3121.6427 332.2211 -38.8339 -718.7143 0.0000 6591.0587 4298.0897 19497.7523 294.3919 15199.6626 19538.2897 295.7806 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: 462.635, 0.0138064/step Wall: 465.473, 0.0138875/step, 0.655798 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 2849.4472 3105.8891 3116.9917 324.2432 -40.1179 -829.1979 0.0000 6601.0404 4325.9265 19454.2222 296.2985 15128.2957 19493.8604 294.3211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE adk-step2.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 2803.1786 3169.9001 3056.2547 320.6487 -40.8184 -777.0187 0.0000 6581.1435 4356.5146 19469.8031 298.3936 15113.2885 19507.7751 294.2761 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 2774.4112 3107.6067 3100.6417 329.6020 -38.9207 -723.9358 0.0000 6586.9194 4327.6350 19463.9595 296.4155 15136.3246 19505.3789 295.1706 LDB: ============= START OF LOAD BALANCING ============== 469.867 LDB: ============== END OF LOAD BALANCING =============== 469.867 LDB: =============== DONE WITH MIGRATION ================ 469.867 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 2783.2367 3178.4111 3088.2853 325.3993 -37.0312 -814.2707 0.0000 6581.5531 4357.2271 19462.8107 298.4424 15105.5836 19496.3858 294.7335 LDB: ============= START OF LOAD BALANCING ============== 471.277 LDB: ============== END OF LOAD BALANCING =============== 471.277 LDB: =============== DONE WITH MIGRATION ================ 471.278 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 2862.3872 3089.6310 3137.8374 321.6686 -37.8289 -774.9721 0.0000 6589.4087 4253.6625 19441.7944 291.3489 15188.1318 19474.8730 294.3130 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 2894.6946 3139.3893 3086.0497 310.8877 -38.6648 -781.9865 0.0000 6597.8868 4304.8768 19513.1336 294.8568 15208.2568 19552.0116 295.2710 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 2849.1338 3113.6780 3128.1352 316.9004 -39.2029 -794.1410 0.0000 6602.7005 4305.7716 19482.9757 294.9180 15177.2041 19522.0177 296.3763 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 2877.4853 3144.2064 3136.6768 309.9722 -38.3767 -792.6537 0.0000 6591.8281 4366.0981 19595.2365 299.0500 15229.1384 19637.9153 295.3243 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 2901.4925 3162.3643 3126.1071 323.5970 -38.1826 -828.6147 0.0000 6588.7754 4331.9361 19567.4752 296.7101 15235.5391 19601.4203 299.7681 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 2876.9151 3120.8754 3128.9371 310.1117 -38.8802 -797.3821 0.0000 6584.2076 4354.0878 19538.8726 298.2274 15184.7848 19578.5485 297.4468 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: 476.682, 0.0140466/step Wall: 479.606, 0.0141332/step, 0.663477 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 2836.5595 3115.2656 3118.8162 317.4783 -38.3582 -773.0293 0.0000 6584.3122 4354.8313 19515.8756 298.2783 15161.0443 19558.5802 296.4668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE adk-step2.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 2831.3722 3149.5892 3151.1853 317.8818 -39.7825 -709.2851 0.0000 6606.2303 4297.9471 19605.1382 294.3821 15307.1911 19645.5379 297.6953 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 2853.7196 3209.2526 3133.1933 327.1111 -37.9731 -811.6019 0.0000 6594.1979 4375.3873 19643.2868 299.6863 15267.8995 19685.8106 300.6495 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 2894.0710 3122.2103 3124.5083 318.8002 -37.1018 -768.8369 0.0000 6587.1699 4385.1169 19625.9379 300.3527 15240.8210 19663.0005 300.5563 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 2846.7580 3116.5755 3152.3118 315.1443 -37.7792 -784.4083 0.0000 6600.7663 4349.0318 19558.4002 297.8811 15209.3684 19595.5003 297.5759 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 2826.3773 3219.9866 3134.7833 324.2949 -38.7317 -803.1348 0.0000 6612.9668 4333.3003 19609.8426 296.8036 15276.5423 19650.8815 298.0274 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 2890.0811 3174.8243 3114.1325 331.0891 -38.0489 -776.6957 0.0000 6590.9370 4327.8881 19614.2075 296.4329 15286.3194 19649.9096 300.8114 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 2832.1733 3189.9591 3111.6190 309.4907 -37.2018 -778.6843 0.0000 6596.1956 4384.4974 19608.0491 300.3103 15223.5517 19649.0052 299.6330 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 2892.8805 3082.8119 3167.2009 324.0965 -38.0522 -760.2428 0.0000 6614.0095 4417.5794 19700.2835 302.5762 15282.7042 19748.3520 300.5594 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 2860.1546 3088.4693 3131.2232 298.4714 -37.3553 -759.0577 0.0000 6609.1525 4415.0639 19606.1218 302.4039 15191.0580 19644.6289 301.2230 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: 490.164, 0.0134827/step Wall: 493.17, 0.013564/step, 0.632988 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 2870.3667 3176.6267 3135.4278 323.9965 -37.3618 -799.0978 0.0000 6610.9122 4341.0832 19621.9535 297.3367 15280.8702 19656.3231 300.6955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE adk-step2.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 2812.2556 3116.7981 3139.1850 334.1608 -37.2717 -793.2927 0.0000 6598.3918 4404.1543 19574.3812 301.6566 15170.2269 19615.3769 298.7986 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 2913.7629 3145.5510 3140.2975 305.6063 -36.8815 -833.7206 0.0000 6610.5324 4355.2231 19600.3710 298.3052 15245.1480 19646.0733 300.5084 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 2822.8964 3063.4055 3146.0956 334.4760 -37.6761 -782.1000 0.0000 6622.5386 4422.9202 19592.5562 302.9420 15169.6360 19634.7376 299.8163 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 2911.4295 3186.7979 3107.0869 332.2449 -39.7451 -808.2426 0.0000 6614.8184 4283.4762 19587.8662 293.3909 15304.3900 19623.4002 297.6503 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 2858.2621 3062.2599 3153.1895 333.7698 -38.4540 -788.0247 0.0000 6590.3507 4452.4037 19623.7569 304.9614 15171.3532 19662.9961 298.7190 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 2854.0196 3211.4790 3136.3518 324.6446 -37.5760 -775.4163 0.0000 6584.1596 4353.8142 19651.4764 298.2086 15297.6622 19686.8678 299.9740 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 2818.6715 3140.5468 3121.5166 332.2509 -37.8336 -725.7176 0.0000 6592.4284 4401.1620 19643.0250 301.4517 15241.8630 19682.3166 300.5797 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 2903.7048 3091.2476 3100.4457 338.9724 -39.2181 -800.6194 0.0000 6598.5873 4420.1530 19613.2732 302.7524 15193.1202 19660.6977 300.3661 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 2904.0686 3086.5239 3143.7074 320.4614 -39.1243 -785.5363 0.0000 6592.3874 4396.9234 19619.4115 301.1614 15222.4882 19660.8501 299.4567 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: 503.627, 0.0134621/step Wall: 506.714, 0.0135446/step, 0.628317 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 2924.0271 3112.7074 3146.9564 315.4830 -39.4029 -762.7651 0.0000 6598.7561 4328.9902 19624.7523 296.5084 15295.7620 19661.9889 299.5629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE adk-step2.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 2845.8028 3190.9719 3151.8972 314.7676 -40.0309 -779.9875 0.0000 6604.8993 4329.9877 19618.3081 296.5767 15288.3204 19655.8446 297.8075 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 2924.3132 3171.6102 3126.2588 324.8889 -37.0424 -801.9827 0.0000 6606.4492 4353.3598 19667.8550 298.1775 15314.4952 19708.2441 299.4701 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 2907.4642 3098.8831 3150.3424 321.6039 -37.9148 -763.0973 0.0000 6582.9845 4403.1657 19663.4318 301.5889 15260.2661 19706.2761 302.0616 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 2886.3794 3171.4087 3142.8116 313.3111 -38.8704 -809.0318 0.0000 6591.6112 4337.7870 19595.4069 297.1109 15257.6198 19638.4220 299.8553 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 2868.1420 3125.3928 3133.1147 337.9072 -37.8823 -836.2601 0.0000 6590.1111 4376.1162 19556.6416 299.7362 15180.5254 19597.8119 296.7117 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 2830.0451 3117.4010 3148.4734 326.6632 -40.2661 -806.8473 0.0000 6609.4911 4420.6705 19605.6309 302.7879 15184.9604 19645.2119 298.5580 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 2845.7759 3106.3407 3154.3693 318.9921 -38.7383 -746.7634 0.0000 6621.6354 4398.3151 19659.9268 301.2567 15261.6117 19702.3505 299.4376 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 2858.1161 3147.1450 3122.8416 316.2634 -38.6287 -765.3849 0.0000 6614.4668 4335.6148 19590.4342 296.9621 15254.8194 19626.3287 300.2930 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 2897.6061 3091.4888 3101.3849 328.9316 -39.0255 -779.0786 0.0000 6626.3826 4322.7701 19550.4601 296.0823 15227.6900 19597.7485 296.5937 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: 517.439, 0.0138124/step Wall: 520.61, 0.0138955/step, 0.640736 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 2901.4925 3182.1842 3128.8019 312.5633 -38.5784 -796.0105 0.0000 6616.3150 4324.4220 19631.1900 296.1955 15306.7680 19670.5455 296.2119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE adk-step2.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 2840.8745 3161.8330 3153.5075 311.4226 -39.0553 -778.4046 0.0000 6590.9635 4415.0764 19656.2178 302.4047 15241.1413 19696.3824 300.9075 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 2841.5547 3122.9475 3128.5241 339.1212 -39.2378 -751.8546 0.0000 6594.4706 4376.9682 19612.4939 299.7946 15235.5257 19647.1952 299.0599 LDB: ============= START OF LOAD BALANCING ============== 524.828 LDB: ============== END OF LOAD BALANCING =============== 524.829 LDB: =============== DONE WITH MIGRATION ================ 524.829 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 2913.9857 3101.5629 3151.2560 336.5280 -38.3783 -765.3351 0.0000 6594.9552 4313.9301 19608.5046 295.4768 15294.5744 19646.9556 298.4564 LDB: ============= START OF LOAD BALANCING ============== 526.213 LDB: ============== END OF LOAD BALANCING =============== 526.213 LDB: =============== DONE WITH MIGRATION ================ 526.213 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 2848.8132 3147.6683 3136.0998 321.2821 -37.6926 -750.2206 0.0000 6603.9053 4378.6419 19648.4973 299.9092 15269.8554 19691.2517 300.2852 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 2805.2847 3172.0207 3125.5061 315.9970 -38.2895 -763.7176 0.0000 6604.5787 4383.3446 19604.7248 300.2313 15221.3802 19642.1953 299.7462 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 2868.3072 3123.5444 3126.5088 318.1192 -37.1833 -728.5486 0.0000 6621.6073 4377.9809 19670.3359 299.8639 15292.3550 19703.6720 299.2092 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 2833.0233 3214.0651 3119.9809 339.5480 -36.9540 -755.0551 0.0000 6627.0561 4395.5258 19737.1901 301.0656 15341.6644 19774.9589 302.6782 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 2811.0479 3112.6450 3120.1257 340.6444 -36.4124 -718.0628 0.0000 6621.5762 4378.6406 19630.2046 299.9091 15251.5640 19670.9020 301.6008 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 2875.8723 3192.2445 3119.8091 308.6722 -37.2686 -768.8184 0.0000 6616.0326 4356.0377 19662.5814 298.3609 15306.5437 19696.4747 300.9605 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: 531.025, 0.0135863/step Wall: 534.279, 0.0136691/step, 0.6265 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 2895.9636 3181.1986 3096.9320 332.0673 -37.7277 -803.5667 0.0000 6617.6734 4399.3238 19681.8643 301.3258 15282.5406 19721.0544 301.4573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE adk-step2.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 2913.3159 3060.6247 3118.1765 330.3462 -38.1291 -787.2829 0.0000 6611.7216 4429.4356 19638.2085 303.3882 15208.7730 19675.1357 300.0991 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 2885.1285 3059.8428 3148.0668 335.4861 -38.7658 -797.2505 0.0000 6604.2151 4408.4053 19605.1284 301.9478 15196.7230 19645.5620 301.1595 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 2952.8632 3097.2924 3120.1661 325.9909 -38.0306 -776.7620 0.0000 6605.5023 4351.6292 19638.6514 298.0590 15287.0223 19678.5746 299.8659 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 2905.7093 3195.0367 3133.0772 335.3961 -38.6826 -802.2515 0.0000 6594.6713 4333.1420 19656.0984 296.7927 15322.9565 19700.7534 300.6593 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 2936.8936 3096.8474 3130.3346 310.4940 -38.1793 -773.3379 0.0000 6605.3033 4380.0974 19648.4531 300.0089 15268.3557 19684.4473 302.9097 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 2871.9429 3135.0897 3111.5429 333.2596 -38.2854 -741.9101 0.0000 6585.3040 4414.4056 19671.3492 302.3588 15256.9436 19711.4418 302.3952 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 2867.2119 3134.3555 3136.1099 314.2623 -38.1353 -751.9074 0.0000 6594.7506 4444.5035 19701.1510 304.4203 15256.6475 19741.4550 302.3233 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 2918.0754 3103.9389 3131.5322 326.1082 -37.7260 -796.2875 0.0000 6619.4563 4394.1852 19659.2828 300.9738 15265.0976 19701.2860 301.3911 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 2865.1558 3165.2703 3120.0866 327.0780 -37.1111 -820.6057 0.0000 6614.7099 4461.6216 19696.2054 305.5928 15234.5838 19738.7846 302.1774 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: 545.291, 0.0142653/step Wall: 548.632, 0.0143529/step, 0.653856 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 2899.9826 3186.5722 3133.7164 317.3340 -37.2214 -792.8109 0.0000 6603.1583 4388.4217 19699.1529 300.5790 15310.7312 19737.4544 301.6874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE adk-step2.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 2851.2978 3144.9180 3146.1609 331.3784 -36.5606 -741.0290 0.0000 6590.5632 4382.5362 19669.2648 300.1759 15286.7286 19704.5096 302.0394 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 2934.5204 3140.7149 3175.6490 338.8308 -37.3858 -814.7404 0.0000 6595.5283 4347.8251 19680.9423 297.7984 15333.1172 19722.2227 302.5226 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 2860.2672 3192.7845 3107.4421 336.3254 -36.8568 -771.2492 0.0000 6588.9926 4454.6520 19732.3578 305.1154 15277.7058 19774.5282 302.6966 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 2889.6662 3185.3825 3137.4349 318.5899 -35.7550 -791.7762 0.0000 6602.4987 4479.6833 19785.7243 306.8299 15306.0410 19827.9002 306.0909 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 2861.5922 3134.0975 3124.8009 311.0418 -35.8080 -797.6014 0.0000 6611.4813 4531.3630 19740.9673 310.3696 15209.6043 19781.9012 303.9453 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 2892.0668 3186.8546 3152.3131 315.9377 -37.3708 -817.1858 0.0000 6610.9895 4415.9914 19719.5966 302.4674 15303.6051 19763.9455 303.6394 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 2838.3849 3131.2499 3167.4029 333.5114 -37.5065 -813.3521 0.0000 6604.2478 4445.2308 19669.1690 304.4701 15223.9382 19712.6024 302.5655 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 2888.0358 3196.2646 3136.1039 341.1454 -37.2360 -797.9427 0.0000 6595.5253 4399.7322 19721.6285 301.3537 15321.8963 19763.4767 301.0735 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 2885.5968 3181.1058 3112.5851 320.7990 -36.3608 -740.9481 0.0000 6602.2317 4417.8792 19742.8888 302.5967 15325.0096 19783.1264 303.6946 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: 558.771, 0.0134802/step Wall: 562.193, 0.0135607/step, 0.614 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 2883.4765 3152.4660 3132.3502 320.2637 -33.7816 -790.6587 0.0000 6615.8428 4437.9286 19717.8875 303.9700 15279.9589 19761.8722 305.3913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE adk-step2.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 2887.2829 3135.0011 3169.3718 330.4761 -33.9232 -841.8609 0.0000 6616.7951 4378.6188 19641.7617 299.9076 15263.1429 19681.9620 301.0926 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 2904.3504 3093.4728 3128.0344 322.0248 -36.6893 -774.0092 0.0000 6624.8701 4347.4214 19609.4754 297.7708 15262.0540 19651.4167 300.2958 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 2843.3358 3158.4925 3142.3052 312.9017 -37.2245 -825.1071 0.0000 6636.1076 4366.9355 19597.7466 299.1074 15230.8112 19639.2405 297.6054 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 2850.2909 3095.7761 3144.6416 333.9252 -37.3947 -757.1246 0.0000 6644.1661 4358.2058 19632.4863 298.5094 15274.2806 19669.7216 299.0280 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 2844.4033 3134.3175 3100.5596 300.3989 -36.7139 -764.3333 0.0000 6612.9452 4402.9868 19594.5642 301.5767 15191.5773 19635.6238 298.9870 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 2863.6715 3135.5447 3146.5690 334.8747 -36.8866 -776.5320 0.0000 6615.3553 4313.0307 19595.6274 295.4152 15282.5966 19636.2748 300.0052 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 2807.3878 3140.4387 3112.8907 319.8782 -36.5723 -797.7183 0.0000 6607.9387 4424.7853 19579.0288 303.0697 15154.2434 19622.5588 298.8957 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 2830.1465 3136.6640 3129.7378 334.2658 -37.3612 -796.3754 0.0000 6616.7711 4405.8351 19619.6836 301.7718 15213.8486 19659.3937 299.1759 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 2859.4243 3108.3640 3126.9997 316.6510 -36.8633 -765.0999 0.0000 6607.9613 4376.9933 19594.4304 299.7963 15217.4371 19630.7847 299.3544 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: 572.278, 0.0135069/step Wall: 575.782, 0.0135889/step, 0.611502 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 2856.8033 3153.5433 3132.3512 334.3259 -36.4492 -756.0753 0.0000 6611.0585 4313.6224 19609.1800 295.4558 15295.5576 19646.4663 298.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE adk-step2.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 2897.4858 3093.3750 3121.4188 326.7242 -36.0601 -813.0597 0.0000 6616.7438 4418.9486 19625.5765 302.6699 15206.6279 19667.5859 299.3201 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 2867.5670 3178.1770 3115.9396 323.4918 -37.8467 -829.4680 0.0000 6618.5700 4377.5701 19614.0010 299.8358 15236.4308 19652.8318 299.2740 LDB: ============= START OF LOAD BALANCING ============== 579.993 LDB: ============== END OF LOAD BALANCING =============== 579.993 LDB: =============== DONE WITH MIGRATION ================ 579.993 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 2890.2104 3137.0995 3141.5280 314.7223 -38.3263 -811.5410 0.0000 6599.8348 4405.4787 19639.0064 301.7473 15233.5277 19680.2587 300.4109 LDB: ============= START OF LOAD BALANCING ============== 581.331 LDB: ============== END OF LOAD BALANCING =============== 581.331 LDB: =============== DONE WITH MIGRATION ================ 581.331 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 2836.9139 3198.4385 3144.1224 325.6791 -39.0041 -775.3000 0.0000 6598.2462 4359.6617 19648.7579 298.6092 15289.0962 19685.0025 300.3583 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 2884.2685 3166.1173 3124.6721 347.5594 -38.8416 -796.7623 0.0000 6596.9445 4368.4141 19652.3719 299.2086 15283.9579 19694.2704 301.4804 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 2902.4738 3155.7494 3130.3783 315.3680 -36.5562 -760.6688 0.0000 6585.4455 4318.1719 19610.3619 295.7674 15292.1900 19641.9228 300.1443 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 2864.2636 3113.1549 3087.9606 320.0595 -37.2596 -817.1248 0.0000 6599.9776 4346.1796 19477.2115 297.6857 15131.0319 19516.1201 296.9655 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 2814.0606 3161.0338 3083.3052 327.2027 -38.4356 -785.4719 0.0000 6619.2259 4303.7755 19484.6963 294.7813 15180.9208 19523.5327 294.6969 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 2800.5347 3101.9782 3122.5860 334.9392 -38.8884 -758.1901 0.0000 6620.7844 4310.1240 19493.8681 295.2161 15183.7441 19531.8366 295.7017 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: 585.605, 0.0133268/step Wall: 589.187, 0.013405/step, 0.599501 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 2818.1635 3137.8397 3098.6916 343.3022 -39.2258 -777.8609 0.0000 6610.4020 4284.3658 19475.6780 293.4519 15191.3122 19513.8021 294.8462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE adk-step2.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 2856.0834 3092.4064 3128.4812 320.0504 -38.8790 -807.6438 0.0000 6608.7558 4323.3020 19482.5565 296.1188 15159.2545 19523.5035 294.4433 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 2778.4231 3179.4289 3136.8789 331.5436 -39.4682 -796.9582 0.0000 6606.6704 4356.6945 19553.2130 298.4059 15196.5185 19596.8870 298.3574 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 2835.9089 3103.7800 3119.4712 305.1090 -37.9656 -778.7495 0.0000 6619.4218 4413.5063 19580.4822 302.2972 15166.9759 19629.1364 298.9536 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 2842.4429 3147.7532 3132.8738 315.4293 -38.4950 -755.7610 0.0000 6605.8913 4334.4294 19584.5641 296.8809 15250.1347 19623.9255 297.3394 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 2871.2926 3137.0839 3152.9163 333.4232 -38.4446 -764.8575 0.0000 6611.4404 4354.3723 19657.2267 298.2469 15302.8544 19694.0600 299.6890 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 2830.4116 3132.8447 3158.7209 325.1180 -38.1621 -819.9445 0.0000 6616.2488 4406.8170 19612.0544 301.8390 15205.2374 19658.4532 299.4242 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 2857.4931 3156.3097 3137.0659 336.7380 -38.2175 -815.9246 0.0000 6611.2975 4378.3480 19623.1101 299.8891 15244.7620 19666.9217 299.8611 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 2825.3067 3198.8683 3160.2027 331.9243 -39.9675 -763.2576 0.0000 6593.1089 4434.0526 19740.2384 303.7045 15306.1858 19778.1692 301.7897 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 2906.1008 3144.6215 3154.6784 321.1435 -40.9529 -745.0549 0.0000 6587.3900 4387.0665 19714.9928 300.4862 15327.9263 19750.4404 302.3242 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: 598.952, 0.0133478/step Wall: 602.616, 0.0134292/step, 0.596855 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 2884.3413 3205.2624 3160.9251 312.7737 -38.4418 -829.8474 0.0000 6594.9654 4378.6808 19668.6595 299.9119 15289.9787 19710.1833 301.5766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE adk-step2.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 2880.6016 3129.6491 3170.3443 315.4587 -38.8628 -835.0814 0.0000 6600.0627 4342.2405 19564.4127 297.4159 15222.1722 19608.7138 300.5787 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 2867.6506 3144.7018 3164.1764 322.2678 -38.8348 -826.6297 0.0000 6619.9533 4282.6904 19535.9758 293.3371 15253.2854 19570.5514 298.1077 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 2885.3762 3131.2743 3141.5066 312.5785 -38.9311 -831.7274 0.0000 6621.9812 4312.3900 19534.4481 295.3714 15222.0581 19570.5315 296.4583 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 2816.9834 3104.4199 3149.7965 332.5952 -38.0672 -758.1297 0.0000 6619.1051 4346.3915 19573.0946 297.7002 15226.7031 19609.9167 297.5686 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 2912.5797 3089.6016 3179.3168 324.8931 -38.9706 -811.0481 0.0000 6614.8171 4303.3119 19574.5014 294.7496 15271.1896 19615.0409 297.0089 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 2866.6236 3100.1396 3183.0483 310.5996 -38.6385 -814.9037 0.0000 6624.0815 4343.8818 19574.8322 297.5283 15230.9504 19610.5203 297.6567 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 2856.6025 3156.1602 3127.4779 337.3181 -38.7257 -849.8635 0.0000 6618.2667 4364.5617 19571.7977 298.9448 15207.2360 19617.0816 299.2341 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 2840.0943 3143.2893 3155.2250 323.4032 -38.6649 -776.0811 0.0000 6612.1085 4284.2964 19543.6707 293.4471 15259.3744 19582.6793 296.4268 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 2835.0557 3138.3898 3166.5486 325.3876 -38.0300 -819.2951 0.0000 6602.8150 4364.4471 19575.3188 298.9369 15210.8717 19614.7950 296.7172 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: 612.521, 0.013569/step Wall: 616.269, 0.0136528/step, 0.602997 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 2724.7247 3148.5547 3141.0874 357.5917 -38.0356 -718.4676 0.0000 6598.5794 4375.3460 19589.3808 299.6834 15214.0347 19627.4243 298.4253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE adk-step2.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 2824.4436 3212.2808 3147.0962 330.6805 -38.0392 -797.4075 0.0000 6612.7870 4349.9435 19641.7849 297.9435 15291.8414 19681.3348 300.2500 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 2943.3380 3121.9390 3179.1852 336.6139 -38.0007 -848.5165 0.0000 6623.8760 4320.4623 19638.8972 295.9243 15318.4348 19678.9263 299.5083 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 2831.7058 3057.0759 3171.9232 327.5420 -38.1286 -782.6269 0.0000 6615.9930 4418.9181 19602.4026 302.6679 15183.4845 19641.5627 299.7669 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 2867.1340 3143.5261 3151.5375 324.7734 -39.0072 -798.7369 0.0000 6604.7059 4352.5113 19606.4443 298.1194 15253.9329 19652.4207 298.5993 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 2872.5123 3142.1863 3187.4497 323.5197 -38.6061 -811.2517 0.0000 6609.3062 4275.0111 19560.1275 292.8111 15285.1163 19601.5766 297.6357 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 2832.0504 3107.2048 3140.6840 323.8018 -38.7768 -778.4380 0.0000 6599.1130 4379.5322 19565.1714 299.9702 15185.6392 19598.1976 297.6913 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 2834.1194 3156.5260 3172.2846 308.9284 -39.6370 -800.2942 0.0000 6599.6277 4343.6890 19575.2439 297.5151 15231.5549 19616.8155 298.0454 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 2891.0117 3120.2306 3169.8126 316.2695 -39.2286 -853.7592 0.0000 6606.2903 4334.7671 19545.3941 296.9040 15210.6270 19588.8889 297.2814 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 2866.9982 3094.5288 3201.9970 292.6721 -38.9463 -820.0096 0.0000 6605.3971 4326.4710 19529.1083 296.3358 15202.6373 19571.4352 297.6564 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: 625.844, 0.0133227/step Wall: 629.673, 0.0134048/step, 0.588321 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 2848.8449 3075.3775 3186.1760 312.7985 -39.7950 -779.9643 0.0000 6613.8293 4290.2726 19507.5394 293.8565 15217.2668 19543.1859 295.6751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE adk-step2.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 2929.5392 3117.6249 3137.0697 322.8256 -39.7326 -807.0663 0.0000 6612.6459 4323.8725 19596.7789 296.1578 15272.9064 19634.3582 297.1042 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 2881.0070 3173.0199 3158.9102 320.9557 -39.6880 -811.4095 0.0000 6611.9603 4378.7690 19673.5247 299.9179 15294.7557 19706.7957 300.2287 LDB: ============= START OF LOAD BALANCING ============== 633.82 LDB: ============== END OF LOAD BALANCING =============== 633.82 LDB: =============== DONE WITH MIGRATION ================ 633.82 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 2832.4780 3182.8646 3134.2661 318.3456 -39.5735 -824.0493 0.0000 6609.4712 4449.2207 19663.0234 304.7434 15213.8026 19708.6613 301.6334 LDB: ============= START OF LOAD BALANCING ============== 635.174 LDB: ============== END OF LOAD BALANCING =============== 635.174 LDB: =============== DONE WITH MIGRATION ================ 635.174 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 2864.0596 3110.3455 3156.1106 310.2795 -41.1093 -775.0406 0.0000 6616.7229 4385.0199 19626.3880 300.3460 15241.3681 19663.5507 299.9734 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 2879.9878 3181.6582 3157.9131 326.7013 -39.7086 -790.2026 0.0000 6618.8193 4367.6195 19702.7880 299.1542 15335.1686 19737.9942 301.0228 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 2856.9032 3097.3359 3178.3691 350.6840 -41.7522 -757.8086 0.0000 6616.1944 4440.3689 19740.2947 304.1371 15299.9258 19783.7051 303.3279 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 2900.4824 3105.1756 3190.1086 343.5650 -41.4582 -818.8161 0.0000 6609.4298 4401.4651 19689.9523 301.4724 15288.4872 19731.7196 303.2615 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 2884.0619 3137.0401 3169.9921 313.4530 -40.1994 -792.1770 0.0000 6600.6718 4392.0402 19664.8827 300.8269 15272.8425 19711.7995 301.8679 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 2889.1088 3101.8698 3157.6960 316.5637 -39.6635 -810.5781 0.0000 6621.4700 4349.0364 19585.5032 297.8814 15236.4668 19624.0290 300.9720 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: 639.339, 0.0134946/step Wall: 643.248, 0.0135746/step, 0.592002 hours remaining, 83.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 2827.3880 3069.7452 3093.0464 325.7546 -40.5499 -764.6976 0.0000 6620.4907 4427.5279 19558.7052 303.2576 15131.1773 19602.7318 297.7619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE adk-step2.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 2861.5307 3077.3659 3141.1668 317.3080 -40.7027 -796.5412 0.0000 6628.8257 4382.4344 19571.3876 300.1690 15188.9532 19609.2681 298.1882 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 2847.9425 3136.7423 3132.3098 331.7453 -39.8101 -812.2368 0.0000 6626.0620 4376.4535 19599.2086 299.7593 15222.7551 19637.0945 298.8706 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 2889.5243 3152.5782 3138.3302 316.3952 -38.8702 -797.1570 0.0000 6626.4476 4351.9674 19639.2159 298.0822 15287.2485 19679.5817 298.6558 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 2908.8322 3069.9241 3140.7964 351.0417 -40.1302 -817.3398 0.0000 6608.6834 4368.6736 19590.4814 299.2264 15221.8078 19634.5312 300.3058 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 2844.2809 3147.6249 3129.1463 335.7622 -39.5420 -797.9920 0.0000 6607.4100 4309.1238 19535.8139 295.1476 15226.6902 19574.3291 297.9312 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 2807.9802 3157.7052 3156.3902 301.2290 -39.9813 -779.7575 0.0000 6608.4954 4355.0807 19567.1419 298.2954 15212.0612 19603.8760 298.4061 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 2849.8708 3120.3198 3136.5798 309.0342 -41.1203 -775.7073 0.0000 6628.0650 4364.6337 19591.6758 298.9497 15227.0421 19630.6743 298.1013 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 2848.1180 3050.9136 3121.6708 312.1384 -40.8554 -729.2680 0.0000 6628.6873 4414.4888 19605.8936 302.3645 15191.4048 19648.8189 299.2095 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 2849.3738 3092.6973 3138.9986 330.3417 -42.4327 -798.2476 0.0000 6636.7989 4384.4534 19591.9834 300.3072 15207.5300 19634.6567 300.0721 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: 654.022, 0.0146837/step Wall: 658.022, 0.0147744/step, 0.640224 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 2849.6979 3062.8528 3155.0755 311.3126 -41.1547 -758.9803 0.0000 6637.5382 4370.0755 19586.4175 299.3224 15216.3420 19627.4045 298.3897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE adk-step2.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 2834.3541 3123.2411 3129.2383 318.6614 -41.4658 -834.2871 0.0000 6651.5147 4428.0798 19609.3366 303.2954 15181.2568 19656.1908 299.0477 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 2867.9155 3128.1013 3149.9903 317.6421 -42.0460 -803.7224 0.0000 6631.7173 4354.2758 19603.8738 298.2403 15249.5980 19640.3134 299.0272 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 2911.4435 3135.4622 3137.8906 334.6576 -40.1638 -815.0903 0.0000 6636.8573 4308.0472 19609.1043 295.0739 15301.0572 19645.8061 297.3167 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 2828.6705 3101.3433 3132.4523 319.3155 -41.1042 -758.0009 0.0000 6630.9074 4385.6847 19599.2687 300.3916 15213.5839 19635.8292 298.9559 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 2835.5889 3116.5191 3159.7984 316.1566 -41.1783 -746.8253 0.0000 6611.7568 4327.2535 19579.0697 296.3894 15251.8162 19617.7917 298.5072 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 2851.0099 3135.6846 3133.5387 329.1469 -38.2189 -755.4629 0.0000 6607.8204 4285.5832 19549.1019 293.5353 15263.5187 19588.0784 299.0745 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 2802.6690 3094.8099 3140.5519 326.0215 -39.0480 -808.6286 0.0000 6625.7360 4389.8969 19532.0087 300.6801 15142.1118 19575.5495 297.4879 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 2842.3680 3136.0471 3124.5362 315.6385 -39.7862 -759.7371 0.0000 6614.7420 4362.0926 19595.9011 298.7757 15233.8085 19636.1161 299.1178 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 2866.6800 3107.3526 3125.8392 333.7586 -39.9247 -809.2183 0.0000 6614.5559 4428.9202 19627.9634 303.3529 15199.0432 19664.1358 298.6081 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: 668.364, 0.0143417/step Wall: 672.451, 0.0144282/step, 0.621214 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 2823.4759 3097.4862 3133.5588 314.3865 -39.1252 -778.0895 0.0000 6627.4477 4379.4343 19558.5746 299.9635 15179.1404 19600.4338 299.7521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE adk-step2.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 2867.7350 3099.6917 3176.1584 309.4465 -37.1504 -792.3013 0.0000 6637.3982 4314.7514 19575.7296 295.5331 15260.9782 19616.8178 299.2190 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 2811.7829 3098.2244 3105.3050 354.6431 -39.1221 -790.6774 0.0000 6646.9324 4394.7850 19581.8733 301.0149 15187.0883 19620.9225 299.1454 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 2881.1339 3120.2228 3161.0745 321.0849 -39.3013 -863.3488 0.0000 6639.9677 4309.2602 19530.0938 295.1570 15220.8336 19569.6606 297.9452 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 2849.7094 3092.3526 3146.2040 324.6145 -38.1412 -809.5021 0.0000 6626.0110 4301.4441 19492.6924 294.6216 15191.2482 19531.1014 296.4790 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 2807.3077 3127.1104 3119.6944 332.9226 -39.9949 -793.0823 0.0000 6633.5714 4298.8987 19486.4281 294.4473 15187.5294 19531.2952 295.8552 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 2875.6600 3098.3589 3149.6729 306.1752 -38.7857 -785.7665 0.0000 6647.3076 4300.9496 19553.5720 294.5878 15252.6224 19588.9235 295.6850 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 2855.0405 3125.1832 3123.3352 304.5521 -37.8331 -750.8099 0.0000 6644.8074 4336.5475 19600.8230 297.0260 15264.2755 19631.6715 299.3658 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 2810.4842 3049.6928 3139.4213 330.5590 -39.2514 -736.9422 0.0000 6664.1175 4342.8652 19560.9465 297.4587 15218.0813 19601.5691 297.2575 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 2817.2110 3090.2703 3113.9875 324.6147 -38.2103 -786.8216 0.0000 6650.4404 4347.0823 19518.5742 297.7476 15171.4919 19555.6043 297.6775 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: 681.717, 0.0133534/step Wall: 685.884, 0.0134336/step, 0.57466 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 2846.0912 3108.1734 3059.7718 335.0537 -37.9409 -771.6879 0.0000 6636.3840 4386.3887 19562.2341 300.4398 15175.8453 19600.3523 297.2978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE adk-step2.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 2820.1111 3149.6971 3070.6993 327.5500 -40.3658 -777.5118 0.0000 6622.2722 4371.4842 19543.9363 299.4189 15172.4521 19588.3787 298.7291 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 2858.8714 3124.6874 3128.9679 322.8907 -39.6040 -822.7217 0.0000 6631.0549 4260.1441 19464.2906 291.7928 15204.1465 19505.1316 295.3814 LDB: ============= START OF LOAD BALANCING ============== 689.982 LDB: ============== END OF LOAD BALANCING =============== 689.983 LDB: =============== DONE WITH MIGRATION ================ 689.983 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 2805.9300 3024.8700 3116.4407 343.2626 -37.9058 -748.5048 0.0000 6613.1314 4321.2303 19438.4545 295.9769 15117.2242 19478.3569 293.4261 LDB: ============= START OF LOAD BALANCING ============== 691.332 LDB: ============== END OF LOAD BALANCING =============== 691.332 LDB: =============== DONE WITH MIGRATION ================ 691.333 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 2834.0902 3054.3987 3142.1591 334.8701 -39.9015 -789.6288 0.0000 6616.0375 4270.5775 19422.6029 292.5075 15152.0253 19464.6091 292.7762 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 2843.3222 3079.2003 3117.1720 326.8508 -38.6161 -819.9553 0.0000 6636.2944 4303.1374 19447.4058 294.7376 15144.2684 19484.8922 293.4515 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 2896.7437 3089.3452 3126.3129 323.4239 -37.6512 -824.2818 0.0000 6625.1812 4319.7050 19518.7789 295.8724 15199.0739 19556.8716 295.4627 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 2778.0200 3076.4118 3131.5802 327.7956 -38.7654 -751.4189 0.0000 6637.9989 4315.1505 19476.7726 295.5604 15161.6222 19513.2501 295.7511 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 2801.9708 3080.3501 3128.4314 311.0532 -39.5866 -737.0600 0.0000 6634.5428 4338.3543 19518.0559 297.1497 15179.7017 19555.5766 295.5283 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 2901.4474 3101.2043 3104.3829 302.1697 -39.6556 -786.4044 0.0000 6648.3835 4319.8978 19551.4257 295.8856 15231.5280 19587.0181 297.1336 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: 695.152, 0.0134344/step Wall: 699.397, 0.0135128/step, 0.574294 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 2835.8869 3138.4280 3106.8853 328.4196 -39.7084 -797.8991 0.0000 6620.3192 4333.9785 19526.3101 296.8500 15192.3315 19570.4109 297.4671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE adk-step2.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 2890.0726 3166.2179 3126.9179 318.0343 -40.1870 -806.9516 0.0000 6627.3478 4346.8286 19628.2806 297.7302 15281.4520 19660.6182 298.1888 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 2864.4561 3168.6919 3146.7893 329.5109 -39.6335 -794.0935 0.0000 6627.6561 4319.6202 19622.9977 295.8666 15303.3774 19660.9523 300.6425 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 2799.0378 3127.2947 3150.8943 344.7211 -38.5990 -758.5611 0.0000 6626.8915 4317.6457 19569.3251 295.7313 15251.6794 19602.5696 298.8395 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 2831.2853 3187.2054 3103.8000 333.3330 -38.3972 -840.7669 0.0000 6624.7201 4364.5059 19565.6857 298.9410 15201.1798 19604.2869 299.4371 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 2828.3795 3067.1491 3103.2248 329.3255 -38.8638 -782.6190 0.0000 6620.6330 4392.7610 19519.9900 300.8763 15127.2290 19559.6577 298.5388 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 2774.0685 3218.4631 3127.8597 337.5123 -38.6971 -792.3812 0.0000 6608.5828 4338.7589 19574.1670 297.1775 15235.4081 19610.3663 296.0828 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 2853.9656 3083.7986 3117.9334 348.3632 -39.1394 -804.3398 0.0000 6619.3390 4405.4337 19585.3542 301.7443 15179.9205 19622.8471 297.5116 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 2809.6810 3083.7027 3092.2824 336.3336 -40.1383 -757.5822 0.0000 6619.0526 4381.1684 19524.5001 300.0822 15143.3318 19569.4540 298.3411 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 2780.3526 3092.2577 3163.3076 343.8573 -39.0753 -805.2223 0.0000 6635.5654 4335.0175 19506.0605 296.9212 15171.0430 19544.2377 297.4260 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: 708.59, 0.0134386/step Wall: 712.915, 0.0135177/step, 0.570748 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 2808.8810 3095.5658 3180.7508 324.2508 -37.7870 -741.6589 0.0000 6652.1179 4231.0351 19513.1555 289.7991 15282.1203 19548.3841 294.6507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE adk-step2.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 2830.7275 3039.6980 3149.6530 333.4048 -37.8279 -762.7321 0.0000 6657.4800 4317.3953 19527.7987 295.7142 15210.4034 19564.3784 296.2250 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 2877.0676 3138.2267 3130.0280 300.1787 -38.0679 -841.8121 0.0000 6651.7380 4347.5515 19564.9106 297.7797 15217.3591 19606.9211 297.0842 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 2880.8178 3048.1405 3138.7230 333.2253 -39.8566 -804.5061 0.0000 6650.9732 4344.4859 19552.0029 297.5697 15207.5170 19588.3195 297.2335 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 2784.5821 3138.5799 3146.6525 306.3813 -37.8035 -801.8195 0.0000 6636.3417 4308.4510 19481.3656 295.1016 15172.9145 19520.6058 295.7527 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 2837.5876 3150.4163 3111.5688 325.4246 -38.2437 -798.2006 0.0000 6640.9619 4298.6714 19528.1862 294.4317 15229.5149 19563.6495 295.8871 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 2788.1266 3107.6277 3163.2264 328.6685 -38.4903 -799.6997 0.0000 6627.7984 4325.2732 19502.5311 296.2538 15177.2578 19546.1590 295.5935 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 2777.8006 3100.4000 3144.6235 340.9335 -38.7828 -799.7475 0.0000 6647.5349 4350.4246 19523.1869 297.9765 15172.7623 19561.5214 297.5725 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 2880.8309 3083.0193 3152.9114 309.8574 -39.7442 -819.6125 0.0000 6655.6938 4322.2040 19545.1603 296.0436 15222.9563 19578.6978 296.7596 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 2752.1246 3169.9490 3146.3639 330.0646 -39.3637 -761.7061 0.0000 6646.3432 4400.2718 19644.0474 301.3907 15243.7756 19680.1715 297.5566 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: 722.155, 0.0135641/step Wall: 726.56, 0.0136458/step, 0.572364 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 2825.5846 3131.5776 3167.9258 298.5805 -39.0604 -810.3935 0.0000 6655.8673 4406.4728 19636.5547 301.8154 15230.0818 19677.9479 298.8446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE adk-step2.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 2846.1374 3109.3533 3138.7002 317.8012 -38.6937 -770.3417 0.0000 6635.0244 4323.0342 19561.0154 296.1004 15237.9812 19594.7731 299.3251 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 2796.6397 3094.0872 3174.6130 337.8667 -37.7980 -738.6405 0.0000 6634.0316 4280.4161 19541.2156 293.1813 15260.7996 19579.4369 296.2464 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 2825.8466 3072.3832 3157.6249 321.2316 -38.2870 -749.1848 0.0000 6614.6554 4317.1459 19521.4159 295.6971 15204.2700 19559.3995 295.4331 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 2829.5862 3057.0649 3121.2715 313.3751 -38.7363 -747.9361 0.0000 6622.2371 4312.1769 19469.0391 295.3568 15156.8623 19510.3373 294.3344 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 2798.7514 3138.7502 3127.5758 317.0678 -37.4171 -815.1748 0.0000 6633.6127 4316.2492 19479.4152 295.6357 15163.1660 19517.6571 296.1214 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 2847.2473 3099.3839 3081.7607 318.0345 -39.3806 -755.4805 0.0000 6624.8691 4332.2807 19508.7151 296.7337 15176.4344 19546.5428 295.5480 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 2825.0738 3091.5258 3132.1145 326.8145 -38.5416 -814.5298 0.0000 6650.9579 4324.2529 19497.6680 296.1839 15173.4151 19541.2544 295.5481 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 2840.3503 3068.2232 3151.5536 335.9863 -37.3824 -800.5197 0.0000 6646.3576 4312.0405 19516.6095 295.3474 15204.5690 19561.1230 296.7474 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 2851.9409 3068.5741 3114.8116 316.1641 -36.2267 -817.2712 0.0000 6649.4759 4350.7374 19498.2062 297.9979 15147.4687 19534.3720 296.9259 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: 736.038, 0.0138837/step Wall: 740.53, 0.0139697/step, 0.582072 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 2807.4594 3140.9565 3131.5998 318.2435 -38.1495 -767.5469 0.0000 6642.7634 4270.3533 19505.6795 292.4921 15235.3263 19536.9453 295.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE adk-step2.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 2778.5600 3086.4358 3120.1687 329.5632 -38.5555 -780.3026 0.0000 6649.6269 4310.5745 19456.0710 295.2470 15145.4965 19497.8469 295.9549 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 2816.9681 3073.8537 3142.7965 330.7190 -38.7604 -798.7668 0.0000 6655.2425 4263.2400 19445.2927 292.0049 15182.0527 19484.3297 294.7063 LDB: ============= START OF LOAD BALANCING ============== 744.662 LDB: ============== END OF LOAD BALANCING =============== 744.662 LDB: =============== DONE WITH MIGRATION ================ 744.662 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 2827.6349 3107.9793 3123.7499 319.3024 -37.4789 -805.5985 0.0000 6649.1955 4206.4427 19391.2273 288.1146 15184.7846 19433.1249 291.7464 LDB: ============= START OF LOAD BALANCING ============== 746.002 LDB: ============== END OF LOAD BALANCING =============== 746.002 LDB: =============== DONE WITH MIGRATION ================ 746.002 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 2800.5852 3074.3032 3107.0892 299.5397 -38.0792 -742.6128 0.0000 6623.2662 4291.4637 19415.5553 293.9380 15124.0916 19444.6606 292.6055 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 2782.4007 3096.0437 3115.6082 318.1304 -37.9436 -801.7284 0.0000 6629.6328 4255.1202 19357.2640 291.4487 15102.1437 19390.0119 292.7458 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 2822.4529 3151.1341 3149.7090 317.5516 -37.1477 -823.7907 0.0000 6626.5024 4250.4551 19456.8667 291.1292 15206.4117 19493.9681 292.8250 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 2848.9860 3037.0490 3153.7595 324.4963 -38.1654 -787.1894 0.0000 6627.4357 4382.8037 19549.1755 300.1943 15166.3718 19585.8276 296.8388 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 2823.4099 2990.2198 3167.2449 342.2132 -40.0727 -729.4717 0.0000 6632.0087 4331.7023 19517.2546 296.6941 15185.5523 19558.0976 296.5139 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 2796.4884 3093.7103 3151.0275 300.2833 -40.5724 -766.6876 0.0000 6655.7653 4342.3807 19532.3955 297.4255 15190.0147 19569.1247 296.4801 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: 749.432, 0.0133933/step Wall: 754.004, 0.0134738/step, 0.557667 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 2816.1387 3113.4196 3146.9569 331.9632 -37.2120 -763.5925 0.0000 6659.1214 4254.4099 19521.2052 291.4001 15266.7953 19554.1802 295.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE adk-step2.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 2842.5019 3161.1462 3096.5645 311.8074 -37.0799 -823.5555 0.0000 6651.1458 4320.7591 19523.2896 295.9446 15202.5304 19562.2689 297.5469 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 2863.4339 3074.1698 3130.2785 315.9967 -38.6186 -802.5324 0.0000 6662.3224 4330.2840 19535.3342 296.5970 15205.0503 19575.3747 297.5450 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 2773.4755 3083.9715 3152.2512 325.7227 -39.4243 -764.7734 0.0000 6655.5930 4295.1064 19481.9227 294.1875 15186.8163 19518.9599 296.9294 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 2737.2343 3105.8047 3109.7157 326.1330 -38.8486 -740.9644 0.0000 6647.8111 4402.9155 19549.8013 301.5718 15146.8858 19583.4154 296.3946 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 2849.2805 3086.3074 3140.2072 321.8802 -38.4248 -768.9317 0.0000 6640.5945 4300.9408 19531.8541 294.5872 15230.9133 19565.1884 297.6618 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 2839.7097 3113.2544 3099.4000 316.0880 -38.6030 -772.4971 0.0000 6634.2195 4323.8107 19515.3822 296.1536 15191.5714 19553.4758 297.2403 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 2838.2168 3120.9613 3106.3203 345.4740 -39.5661 -775.5409 0.0000 6645.1426 4318.2167 19559.2246 295.7704 15241.0080 19596.1863 297.2858 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 2776.9190 3046.9936 3090.2502 332.4597 -38.0246 -766.2689 0.0000 6642.1617 4373.0028 19457.4935 299.5230 15084.4907 19499.4254 296.6209 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 2830.2343 3059.1063 3115.6751 308.3918 -37.6348 -791.9993 0.0000 6653.2581 4353.3949 19490.4265 298.1799 15137.0316 19526.4736 294.0148 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: 762.801, 0.0133699/step Wall: 767.454, 0.0134499/step, 0.552939 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 2873.1111 3134.2958 3070.0414 311.0132 -38.1467 -769.3045 0.0000 6633.6633 4225.6701 19440.3437 289.4316 15214.6735 19480.3533 296.2872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE adk-step2.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 2825.3519 3110.2083 3107.0180 321.3941 -38.1190 -839.0909 0.0000 6635.5208 4330.7564 19453.0395 296.6293 15122.2832 19495.9562 295.3948 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 2839.8688 3079.0500 3113.0825 336.3801 -41.0442 -827.5611 0.0000 6641.8997 4349.9000 19491.5759 297.9406 15141.6759 19530.5643 296.1770 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 2838.9296 3108.8266 3125.9447 319.3801 -38.9807 -785.8958 0.0000 6663.2160 4313.6507 19545.0712 295.4577 15231.4206 19584.2905 297.5652 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 2816.0035 3159.4157 3139.1347 332.4174 -39.3912 -791.1373 0.0000 6660.8807 4275.4315 19552.7550 292.8399 15277.3234 19586.5139 296.4379 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 2879.9175 3050.5140 3146.0396 332.4108 -38.9390 -836.1258 0.0000 6675.6650 4372.4864 19581.9686 299.4876 15209.4822 19625.1526 298.0526 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 2864.9660 3035.1707 3120.4092 331.7286 -38.7939 -780.7725 0.0000 6674.0156 4325.9241 19532.6478 296.2984 15206.7237 19572.6066 297.3712 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 2753.8060 3088.8286 3129.9429 324.5256 -39.0221 -799.3952 0.0000 6668.1824 4331.9940 19458.8621 296.7141 15126.8682 19499.7418 295.7177 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 2826.1830 3047.8276 3120.7576 321.2125 -39.1739 -770.2845 0.0000 6667.6924 4348.8802 19523.0949 297.8707 15174.2147 19561.7805 294.5161 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 2856.6709 3086.0767 3112.8103 331.0377 -40.2910 -839.8983 0.0000 6652.1269 4363.8788 19522.4119 298.8980 15158.5332 19567.1335 295.7651 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: 776.206, 0.0134048/step Wall: 780.941, 0.0134868/step, 0.550709 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 2825.2233 3130.4375 3126.7677 304.6128 -39.4012 -809.8992 0.0000 6647.2925 4313.6664 19498.6998 295.4588 15185.0334 19541.3088 295.8610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE adk-step2.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 2825.5335 3085.6082 3153.1060 331.7076 -39.0591 -783.4871 0.0000 6647.0611 4339.8982 19560.3684 297.2555 15220.4702 19602.1114 297.6628 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 2776.5295 3091.7598 3133.0386 316.3684 -40.2084 -744.3611 0.0000 6646.3634 4314.9917 19494.4818 295.5496 15179.4901 19530.2073 297.4372 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 2810.6284 3065.9080 3135.1951 336.3090 -39.2491 -741.4457 0.0000 6640.5369 4357.3039 19565.1866 298.4477 15207.8827 19606.0680 296.2466 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 2865.8376 3105.8147 3137.4239 325.7644 -38.9606 -791.9753 0.0000 6630.8869 4354.6805 19589.4721 298.2680 15234.7916 19632.2221 298.8959 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 2835.1089 3122.4882 3149.0223 314.8609 -38.1071 -795.8282 0.0000 6632.7733 4321.8003 19542.1186 296.0159 15220.3183 19581.1323 297.8592 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 2780.6039 3073.9468 3161.2842 345.1660 -38.8233 -805.8328 0.0000 6628.4464 4356.8254 19501.6165 298.4149 15144.7911 19542.9567 297.1024 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 2793.1797 3108.7291 3162.4126 319.1797 -38.6359 -822.9142 0.0000 6646.3058 4317.0398 19485.2968 295.6898 15168.2570 19528.5562 295.9335 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 2771.2999 3130.8606 3118.8506 308.0876 -39.7620 -743.8859 0.0000 6644.7188 4336.2533 19526.4229 297.0058 15190.1696 19564.3740 295.6586 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 2807.1008 3138.4608 3168.7422 341.8045 -39.4615 -831.0753 0.0000 6624.1394 4321.1357 19530.8465 295.9704 15209.7108 19572.0483 297.2162 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: 789.66, 0.0134533/step Wall: 794.476, 0.013535/step, 0.548919 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 2810.9337 3149.5627 3114.1682 316.8966 -39.4181 -803.4764 0.0000 6651.0985 4339.6793 19539.4445 297.2405 15199.7652 19581.0364 296.0115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE adk-step2.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 2873.8093 3077.9299 3160.4038 330.6601 -38.4852 -835.7891 0.0000 6655.9903 4347.8644 19572.3836 297.8011 15224.5192 19608.6340 296.6515 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 2833.8361 3102.8520 3129.9401 336.0093 -37.6632 -799.1623 0.0000 6661.6586 4354.4604 19581.9309 298.2529 15227.4705 19621.9169 299.9782 LDB: ============= START OF LOAD BALANCING ============== 798.649 LDB: ============== END OF LOAD BALANCING =============== 798.649 LDB: =============== DONE WITH MIGRATION ================ 798.649 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 2914.8258 3195.6311 3108.3761 326.3590 -37.8422 -887.8811 0.0000 6649.9907 4271.6188 19541.0781 292.5788 15269.4593 19583.8543 298.1762 LDB: ============= START OF LOAD BALANCING ============== 800.02 LDB: ============== END OF LOAD BALANCING =============== 800.02 LDB: =============== DONE WITH MIGRATION ================ 800.02 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 2794.9045 3083.1240 3111.9506 312.8845 -36.1818 -773.9507 0.0000 6645.1283 4389.5918 19527.4512 300.6592 15137.8594 19562.2835 297.5426 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 2772.2936 3198.2876 3095.4199 330.1795 -37.8782 -782.2016 0.0000 6634.3676 4336.4927 19546.9610 297.0222 15210.4683 19585.4174 297.9055 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 2898.5893 3134.6355 3131.1280 329.6157 -39.6380 -802.0049 0.0000 6633.6298 4360.9893 19646.9446 298.7001 15285.9553 19681.6509 299.7025 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 2827.3782 3108.1022 3115.0971 326.6140 -38.2583 -804.0850 0.0000 6654.3738 4458.4667 19647.6887 305.3767 15189.2220 19692.4268 302.1333 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 2865.8843 3133.3164 3154.2051 326.5869 -36.6397 -775.7490 0.0000 6657.5549 4324.1271 19649.2859 296.1753 15325.1588 19685.9726 299.8038 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 2863.6940 3164.4971 3150.5727 330.3855 -36.8099 -794.4411 0.0000 6658.7196 4291.4689 19628.0869 293.9384 15336.6179 19661.7157 300.0815 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: 803.176, 0.0135168/step Wall: 808.075, 0.0135994/step, 0.547752 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 2824.1051 3126.3432 3145.0378 314.2143 -37.7748 -826.8159 0.0000 6657.9967 4375.4683 19578.5747 299.6918 15203.1065 19620.7937 299.2304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE adk-step2.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 2860.8434 3075.7498 3137.4617 313.2181 -37.0777 -786.2599 0.0000 6636.7547 4318.1093 19518.7993 295.7631 15200.6900 19565.3406 297.2873 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 2763.3689 3177.3974 3099.9422 331.9892 -37.5538 -801.5769 0.0000 6646.9907 4348.8503 19529.4080 297.8687 15180.5577 19572.1324 297.4229 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 2831.2762 3155.8084 3121.6510 332.7676 -38.6768 -785.0830 0.0000 6661.7865 4295.2123 19574.7422 294.1948 15279.5299 19612.2445 298.9262 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 2831.3718 3096.5275 3128.1738 329.3890 -38.5738 -746.3998 0.0000 6651.1806 4315.1085 19566.7777 295.5576 15251.6692 19604.3486 297.7146 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 2806.8665 3079.7146 3112.9453 325.7915 -38.4745 -782.7820 0.0000 6637.5220 4336.3504 19477.9338 297.0125 15141.5835 19521.2491 297.2120 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 2815.1409 3090.6247 3135.6001 326.7758 -40.3760 -787.6963 0.0000 6646.3529 4322.0941 19508.5163 296.0360 15186.4221 19545.9814 296.3195 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 2787.8599 3119.6209 3118.3327 337.8058 -40.3550 -782.7761 0.0000 6667.4136 4354.4798 19562.3815 298.2542 15207.9018 19604.5179 297.4804 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 2793.7465 3106.5771 3122.1918 317.2276 -40.7983 -788.6892 0.0000 6662.7690 4340.9875 19514.0120 297.3301 15173.0245 19554.3548 297.0616 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 2830.8926 3104.0058 3153.9075 331.2092 -38.7028 -779.2181 0.0000 6682.6468 4280.6976 19565.4386 293.2006 15284.7409 19602.5854 297.8077 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: 816.741, 0.0135642/step Wall: 821.722, 0.0136466/step, 0.545864 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 2847.2402 3172.7767 3121.2187 317.2477 -39.9439 -848.4769 0.0000 6665.2568 4379.5898 19614.9091 299.9741 15235.3193 19650.7168 297.9271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE adk-step2.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 2884.7248 3151.7874 3150.5772 311.5082 -38.5639 -779.9949 0.0000 6649.2658 4231.4350 19560.7396 289.8265 15329.3046 19604.6379 298.7046 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 2821.2618 3107.9674 3119.4797 322.7258 -40.9246 -812.4199 0.0000 6654.0516 4440.9809 19613.1226 304.1790 15172.1417 19653.3042 298.2601 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 2846.8525 3073.2622 3109.0018 325.5533 -40.9528 -782.9349 0.0000 6647.6649 4406.7234 19585.1704 301.8326 15178.4470 19620.2618 298.1009 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 2865.7899 3122.0849 3118.8410 321.3510 -40.4654 -770.1265 0.0000 6656.9204 4240.4399 19514.8352 290.4432 15274.3953 19550.5929 298.6031 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 2875.5189 3137.6794 3125.7476 319.3926 -39.7907 -846.2231 0.0000 6656.9482 4328.7086 19557.9814 296.4891 15229.2728 19601.1730 295.2782 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 2855.9799 3134.8443 3147.9000 325.8890 -39.8439 -816.4915 0.0000 6650.4723 4312.7773 19571.5276 295.3979 15258.7503 19610.1071 297.2604 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 2814.5293 3130.8268 3159.7216 326.3030 -40.8362 -789.3182 0.0000 6650.9323 4343.4721 19595.6308 297.5003 15252.1586 19632.7233 298.8528 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 2846.9332 3178.3481 3132.2031 312.9587 -41.3642 -798.7395 0.0000 6647.3864 4291.2083 19568.9342 293.9205 15277.7259 19602.5206 298.2583 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 2830.2580 3086.5402 3140.6240 301.9860 -41.1064 -759.8999 0.0000 6651.1032 4361.4303 19570.9354 298.7303 15209.5051 19606.5116 300.2857 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: 830.159, 0.0134187/step Wall: 835.221, 0.0134998/step, 0.536243 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 2834.6486 3117.2625 3107.8389 322.0508 -38.7496 -792.9102 0.0000 6651.1086 4288.4117 19489.6611 293.7290 15201.2495 19532.1384 297.6810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE adk-step2.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 2817.7425 3119.1822 3109.9290 300.9778 -39.4561 -824.9480 0.0000 6645.4025 4325.4349 19454.2647 296.2649 15128.8298 19497.1246 293.8837 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 2853.6086 3043.1123 3106.6634 332.6360 -39.5175 -789.7703 0.0000 6641.0504 4362.0086 19509.7917 298.7699 15147.7830 19551.2455 295.8404 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 2816.0271 3077.3821 3113.3883 332.7703 -38.9049 -756.1530 0.0000 6638.9983 4351.2248 19534.7332 298.0313 15183.5084 19567.7704 297.4828 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 2850.5089 3097.1764 3130.6212 314.0936 -39.5406 -809.3983 0.0000 6649.2066 4360.4066 19553.0745 298.6602 15192.6679 19583.8643 299.5582 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 2871.8537 3062.3974 3130.5033 324.0113 -40.9743 -846.8822 0.0000 6658.6628 4335.9485 19495.5205 296.9850 15159.5720 19537.5104 298.0055 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 2796.0758 3037.2310 3137.8694 313.6961 -38.9797 -754.5329 0.0000 6651.6151 4369.6303 19512.6050 299.2920 15142.9747 19553.6637 297.1730 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 2893.6601 3088.0411 3109.7867 330.4166 -39.7616 -859.1210 0.0000 6647.1740 4328.4274 19498.6234 296.4698 15170.1960 19535.5631 297.2580 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 2831.3919 3093.8151 3170.1864 321.1457 -40.9182 -839.9550 0.0000 6649.7304 4301.5721 19486.9684 294.6304 15185.3963 19532.0489 294.9530 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 2811.1415 3096.7946 3158.4451 317.2266 -38.8313 -797.5026 0.0000 6651.0662 4289.1942 19487.5343 293.7826 15198.3401 19525.1440 295.6493 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: 843.58, 0.0134209/step Wall: 848.722, 0.0135011/step, 0.532543 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 2870.1072 3062.3010 3157.4487 330.5201 -38.0443 -807.4845 0.0000 6634.8337 4277.3764 19487.0583 292.9731 15209.6819 19524.1146 296.8079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE adk-step2.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 2809.8968 3035.3004 3146.4898 327.4572 -40.3177 -763.3709 0.0000 6634.2255 4332.0589 19481.7399 296.7186 15149.6810 19520.6190 296.0138 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 2788.7476 3102.0969 3141.3866 316.5461 -39.5468 -774.4050 0.0000 6632.2856 4324.5593 19491.6703 296.2049 15167.1111 19525.8432 295.8011 LDB: ============= START OF LOAD BALANCING ============== 852.999 LDB: ============== END OF LOAD BALANCING =============== 852.999 LDB: =============== DONE WITH MIGRATION ================ 852.999 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 2837.3282 3060.0503 3148.2527 318.2380 -38.7688 -801.8699 0.0000 6626.0101 4424.4950 19573.7355 303.0498 15149.2405 19611.1204 298.2361 LDB: ============= START OF LOAD BALANCING ============== 854.346 LDB: ============== END OF LOAD BALANCING =============== 854.346 LDB: =============== DONE WITH MIGRATION ================ 854.346 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 2876.8926 3142.9749 3111.2700 320.2777 -39.8393 -799.9934 0.0000 6630.9570 4286.2190 19528.7586 293.5788 15242.5397 19565.8154 298.0419 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 2881.2424 3147.4407 3118.2639 311.9461 -39.9943 -835.2125 0.0000 6627.3600 4311.9643 19523.0106 295.3422 15211.0463 19566.0128 298.0080 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 2757.1314 3157.9566 3122.6348 322.6713 -38.2546 -789.0747 0.0000 6622.7753 4370.3078 19526.1478 299.3384 15155.8401 19565.4561 297.1770 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 2835.7826 3162.5538 3126.8552 318.1970 -39.4885 -766.2079 0.0000 6628.4701 4239.4820 19505.6443 290.3776 15266.1623 19538.8986 297.0427 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 2814.0819 3049.6168 3134.9422 333.4269 -39.7293 -764.2036 0.0000 6635.7127 4288.9574 19452.8050 293.7664 15163.8476 19490.5235 296.3609 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 2824.4571 3103.6417 3147.2032 317.6390 -40.3364 -863.6039 0.0000 6644.5657 4319.4430 19453.0094 295.8544 15133.5664 19496.5926 295.0259 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: 857.061, 0.0134812/step Wall: 862.284, 0.0135619/step, 0.531173 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 2829.1567 3065.2000 3113.7145 335.1100 -38.5852 -804.4447 0.0000 6644.8379 4299.1074 19444.0966 294.4616 15144.9892 19481.9616 294.8708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE adk-step2.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 2836.1734 3054.2558 3145.4026 321.2707 -39.3628 -765.3913 0.0000 6630.7436 4325.8447 19508.9368 296.2929 15183.0920 19543.3733 294.3386 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 2819.5276 3100.5409 3123.6379 323.3117 -38.7247 -756.5612 0.0000 6631.4037 4324.7758 19527.9118 296.2197 15203.1360 19562.6971 297.9917 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 2887.2105 3060.8226 3107.6243 323.1388 -40.4281 -801.7455 0.0000 6638.0719 4287.7413 19462.4358 293.6831 15174.6945 19498.3892 296.2220 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 2878.8295 3061.1979 3100.3812 336.9509 -40.6125 -821.1588 0.0000 6640.7404 4294.5702 19450.8988 294.1508 15156.3287 19494.8923 296.0339 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 2849.8836 3062.8586 3099.0945 317.4547 -41.3189 -857.3211 0.0000 6638.3498 4361.3993 19430.4003 298.7282 15069.0011 19472.1368 294.0146 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 2827.5172 3013.9107 3102.7236 311.1560 -41.1873 -746.5728 0.0000 6645.6968 4281.1082 19394.3523 293.2288 15113.2441 19425.4760 294.2799 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 2789.0715 3034.2963 3093.5422 314.0695 -39.5981 -803.7281 0.0000 6654.3909 4411.9144 19453.9587 302.1882 15042.0442 19495.7384 293.4388 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 2836.8095 3140.7410 3066.3947 316.2452 -39.7400 -834.8735 0.0000 6639.0106 4282.4207 19407.0082 293.3187 15124.5875 19442.6630 294.0241 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 2782.6169 3041.2934 3075.5243 343.7570 -39.0490 -792.9454 0.0000 6635.7956 4297.7399 19344.7328 294.3679 15046.9929 19378.6536 293.7034 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: 870.568, 0.0135063/step Wall: 875.871, 0.0135867/step, 0.52837 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 2755.9252 3098.6146 3093.4884 303.6993 -39.9573 -739.5926 0.0000 6655.3637 4294.5267 19422.0679 294.1478 15127.5413 19451.1504 293.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE adk-step2.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 2786.7853 3029.7576 3101.6782 344.7016 -39.4144 -774.4033 0.0000 6666.2786 4347.8125 19463.1960 297.7976 15115.3834 19501.6629 295.0578 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 2867.4390 3091.9832 3122.9107 331.2208 -37.7207 -831.7510 0.0000 6662.5260 4295.7435 19502.3516 294.2312 15206.6080 19542.2870 295.5561 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 2805.4203 3123.0357 3162.0031 335.7327 -37.6110 -822.3426 0.0000 6657.0365 4351.3031 19574.5778 298.0367 15223.2747 19613.0226 297.5405 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 2788.0418 3066.1877 3127.2752 331.0892 -38.9373 -738.7372 0.0000 6648.5031 4399.8950 19583.3175 301.3649 15183.4225 19625.1234 299.6823 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 2840.6173 3070.9929 3128.3070 286.7842 -39.0621 -799.5903 0.0000 6644.7621 4320.6616 19453.4727 295.9379 15132.8112 19492.8269 297.3646 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 2821.1514 3094.3025 3101.0023 322.7809 -38.6329 -788.8784 0.0000 6657.4825 4295.8527 19465.0609 294.2387 15169.2082 19498.3178 295.1251 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 2810.9384 3063.1576 3108.3881 318.3507 -39.2999 -769.9501 0.0000 6631.7224 4311.9337 19435.2409 295.3401 15123.3071 19469.7056 294.5863 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 2806.3724 3065.0318 3132.6185 317.5593 -38.7859 -771.1216 0.0000 6622.4801 4246.6801 19380.8348 290.8706 15134.1547 19418.9897 293.1527 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 2806.8413 3126.8333 3119.7371 302.8937 -38.9571 -851.4880 0.0000 6625.7757 4198.8701 19290.5062 287.5960 15091.6361 19331.0060 290.2761 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: 884.057, 0.0134889/step Wall: 889.442, 0.0135712/step, 0.523998 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 2830.7702 3099.1885 3142.7532 307.5271 -38.8013 -769.9644 0.0000 6622.0757 4225.6503 19419.1992 289.4302 15193.5490 19457.1137 291.7870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE adk-step2.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 2857.8869 3096.7560 3134.3620 318.6129 -38.4399 -817.5191 0.0000 6639.8654 4295.8565 19487.3808 294.2389 15191.5243 19528.1769 295.9134 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 2810.0837 3105.1734 3125.3850 319.6575 -37.9377 -809.9197 0.0000 6621.5074 4406.5360 19540.4857 301.8198 15133.9496 19582.0317 294.5517 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 2770.7122 3124.0049 3151.5147 310.8427 -37.4147 -778.5349 0.0000 6620.8540 4385.4444 19547.4233 300.3751 15161.9789 19586.5404 295.6103 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 2811.5969 3082.1395 3134.1736 347.7139 -38.4843 -762.7826 0.0000 6630.9223 4328.8330 19534.1123 296.4976 15205.2793 19571.5019 298.0005 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 2868.0173 3166.6277 3138.2188 342.6101 -39.1637 -829.1786 0.0000 6624.3087 4293.8835 19565.3238 294.1038 15271.4403 19604.1855 298.1629 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 2844.5879 3072.3508 3149.0079 335.9715 -40.3851 -794.3698 0.0000 6632.9331 4337.1591 19537.2554 297.0679 15200.0962 19577.2583 298.5652 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 2830.8915 3138.3788 3126.4519 318.6188 -40.4136 -786.3821 0.0000 6635.8332 4315.2214 19538.5999 295.5653 15223.3785 19576.3127 297.4003 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 2829.8469 3103.0679 3115.0214 320.9154 -39.3313 -770.4185 0.0000 6637.1225 4323.6128 19519.8373 296.1400 15196.2245 19557.7540 297.1917 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 2812.0190 3034.6830 3125.2528 331.2886 -40.6247 -778.7805 0.0000 6640.3343 4363.1715 19487.3440 298.8496 15124.1725 19524.6748 296.8416 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: 897.491, 0.0134341/step Wall: 902.959, 0.0135168/step, 0.518145 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 2842.3342 3069.9055 3096.2982 326.6577 -39.8726 -746.1538 0.0000 6655.3704 4302.7482 19507.2879 294.7110 15204.5398 19542.3092 296.6101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE adk-step2.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 2834.5016 3119.2332 3103.3051 305.4171 -40.2052 -781.6692 0.0000 6656.6827 4330.0124 19527.2778 296.5784 15197.2654 19567.4016 296.7505 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 2838.9063 3105.3460 3103.7135 341.8525 -38.5924 -821.4812 0.0000 6630.8231 4394.8153 19555.3831 301.0170 15160.5678 19602.6263 297.5857 LDB: ============= START OF LOAD BALANCING ============== 907.089 LDB: ============== END OF LOAD BALANCING =============== 907.089 LDB: =============== DONE WITH MIGRATION ================ 907.089 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 2877.7123 3085.7491 3108.0802 329.1782 -40.2263 -714.4472 0.0000 6632.4155 4308.8508 19587.3124 295.1289 15278.4616 19625.1437 299.6166 LDB: ============= START OF LOAD BALANCING ============== 908.444 LDB: ============== END OF LOAD BALANCING =============== 908.444 LDB: =============== DONE WITH MIGRATION ================ 908.444 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 2853.7871 3138.6378 3113.8981 308.5786 -41.2679 -787.4741 0.0000 6623.9641 4368.3016 19578.4253 299.2009 15210.1237 19615.7054 298.9952 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 2861.5192 3079.2891 3106.1550 313.8607 -39.8558 -762.4347 0.0000 6615.3770 4432.8462 19606.7566 303.6218 15173.9104 19647.7584 299.8510 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 2882.1567 3136.1432 3123.3340 335.9016 -39.5407 -793.2508 0.0000 6642.0873 4290.7185 19577.5498 293.8870 15286.8313 19620.3927 299.8245 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 2809.3223 3119.0808 3171.1285 354.7067 -41.1112 -745.1898 0.0000 6657.9474 4302.1180 19628.0027 294.6678 15325.8847 19671.1166 298.4758 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 2843.7724 3082.0954 3142.6895 328.7375 -39.8885 -759.7980 0.0000 6645.7914 4367.6758 19611.0754 299.1581 15243.3996 19646.9978 299.8598 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 2866.0294 3139.9929 3144.2544 341.6035 -39.5383 -817.3663 0.0000 6643.2753 4302.8726 19581.1236 294.7195 15278.2510 19622.7953 299.3558 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: 910.908, 0.0134171/step Wall: 916.458, 0.013499/step, 0.513714 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 2836.1102 3090.6244 3123.0262 328.2339 -39.0409 -807.4721 0.0000 6650.7203 4378.6764 19560.8784 299.9116 15182.2020 19598.0991 298.8377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE adk-step2.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 2876.5073 3088.9067 3117.3859 309.3544 -40.1689 -766.4350 0.0000 6648.1207 4352.6181 19586.2891 298.1267 15233.6710 19624.1761 298.5348 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 2835.9598 3115.3603 3150.9107 321.1276 -39.5811 -780.3296 0.0000 6643.7856 4416.3046 19663.5379 302.4889 15247.2332 19703.9442 302.2011 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 2880.6488 3113.1599 3141.0364 316.6373 -39.6411 -869.1320 0.0000 6644.6110 4453.7643 19641.0846 305.0546 15187.3204 19688.1956 301.0520 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 2946.3782 3118.5544 3122.5041 329.1673 -39.5514 -856.1664 0.0000 6638.3367 4322.9821 19582.2051 296.0968 15259.2230 19623.1393 299.9047 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 2866.2786 3139.2693 3105.7346 311.7840 -38.6221 -806.0881 0.0000 6649.6579 4349.5679 19577.5821 297.9178 15228.0142 19620.1351 300.7080 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 2874.4267 3094.0725 3141.2912 324.6009 -39.4032 -796.9645 0.0000 6657.5970 4339.3021 19594.9228 297.2147 15255.6207 19633.7164 298.7707 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 2845.9867 3150.3003 3146.3190 331.3096 -39.5098 -846.0443 0.0000 6649.5227 4332.0614 19569.9455 296.7187 15237.8841 19605.8108 298.4183 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 2810.7796 3088.5840 3122.1878 316.8994 -39.8204 -785.0091 0.0000 6637.9492 4387.9327 19539.5030 300.5456 15151.5704 19585.3740 297.3091 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 2874.1127 3063.7877 3107.0555 334.9280 -40.1859 -799.0818 0.0000 6640.0650 4394.4104 19575.0915 300.9892 15180.6811 19615.1198 300.1076 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: 924.534, 0.0136266/step Wall: 930.169, 0.0137109/step, 0.517968 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 2840.1540 3162.3174 3119.8999 327.2686 -39.8411 -793.0157 0.0000 6637.5136 4315.7397 19570.0364 295.6008 15254.2967 19602.1965 298.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE adk-step2.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 2872.8063 3079.5381 3162.3083 317.7505 -40.1092 -786.0653 0.0000 6647.0639 4335.8488 19589.1414 296.9781 15253.2926 19631.6681 299.2152 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 2849.6738 3072.3125 3151.4357 334.0842 -39.3177 -798.2434 0.0000 6639.4108 4364.9583 19574.3142 298.9720 15209.3559 19609.7790 299.5678 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 2856.6681 3082.4392 3157.4427 336.7922 -40.1844 -794.6400 0.0000 6631.9072 4354.3697 19584.7946 298.2467 15230.4249 19623.4200 299.5983 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 2783.8062 3148.5121 3152.5951 332.9459 -39.0791 -824.0992 0.0000 6639.9147 4338.2491 19532.8448 297.1425 15194.5957 19572.2746 297.7562 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 2901.8976 3059.7622 3135.1334 318.5546 -38.4944 -798.0208 0.0000 6636.9590 4383.1159 19598.9075 300.2156 15215.7916 19634.2682 298.9674 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 2847.8408 3141.6409 3132.0344 326.4247 -38.3762 -812.1063 0.0000 6626.6621 4396.3693 19620.4896 301.1234 15224.1203 19661.5022 299.8217 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 2842.0403 3102.8684 3139.1550 314.5162 -37.8031 -801.0867 0.0000 6636.6144 4449.8567 19646.1610 304.7870 15196.3044 19685.1939 301.7222 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 2901.6050 3079.5919 3189.9885 312.0381 -39.2493 -797.1198 0.0000 6652.0796 4339.2431 19638.1770 297.2106 15298.9340 19678.5199 300.1848 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 2775.7600 3144.4137 3138.7596 319.6680 -39.5850 -761.4601 0.0000 6650.7280 4394.5204 19622.8046 300.9968 15228.2842 19664.4718 299.8351 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: 938.011, 0.0134764/step Wall: 943.728, 0.0135595/step, 0.50848 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 2814.2887 3137.9939 3133.1102 319.7820 -39.4060 -730.9851 0.0000 6629.8706 4245.6753 19510.3296 290.8018 15264.6543 19547.0934 297.7736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE adk-step2.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 2903.5254 3093.5360 3131.8049 316.3810 -40.4774 -797.8366 0.0000 6634.9102 4347.0129 19588.8564 297.7428 15241.8436 19625.3811 297.1947 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 2866.7672 3122.8792 3140.2213 315.8177 -39.6508 -831.2293 0.0000 6652.5528 4364.5895 19591.9476 298.9467 15227.3581 19628.1311 297.7119 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 2822.7174 3086.6440 3155.6511 332.6304 -38.9346 -782.6795 0.0000 6660.5456 4303.1716 19539.7461 294.7400 15236.5746 19580.1494 297.2426 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 2759.2097 3089.1119 3118.6344 321.8845 -39.0183 -793.1369 0.0000 6647.5952 4387.8695 19492.1500 300.5412 15104.2805 19528.9851 297.0331 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 2835.2427 3101.1415 3128.4752 318.6475 -40.6861 -774.3205 0.0000 6630.3475 4323.2377 19522.0854 296.1144 15198.8477 19562.3695 296.1874 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 2791.1341 3061.1503 3158.1899 310.1035 -40.5214 -769.1263 0.0000 6665.5959 4396.1470 19572.6730 301.1082 15176.5260 19613.7433 297.1022 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 2818.5005 3110.4421 3153.1861 308.5753 -39.5766 -829.7149 0.0000 6667.3893 4350.7562 19539.5579 297.9992 15188.8017 19575.6822 298.5565 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 2867.8541 3073.8432 3102.9062 351.1900 -39.6751 -808.8816 0.0000 6650.4586 4316.3467 19514.0421 295.6424 15197.6954 19550.7725 296.8055 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 2799.3169 3124.1738 3092.6922 303.0842 -41.0929 -767.6601 0.0000 6644.5691 4336.7974 19491.8805 297.0431 15155.0831 19530.2870 295.0845 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: 951.486, 0.0134755/step Wall: 957.284, 0.013556/step, 0.504586 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 2860.0868 3072.8662 3147.5202 321.7607 -39.5230 -808.8191 0.0000 6636.0445 4324.1918 19514.1281 296.1797 15189.9363 19555.4491 296.0343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE adk-step2.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 2829.4976 3096.3944 3171.8242 326.8546 -39.9085 -798.2211 0.0000 6629.5922 4291.0885 19507.1218 293.9123 15216.0333 19541.5392 297.6229 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 2845.6140 3052.8997 3128.5961 310.4654 -40.2850 -810.7658 0.0000 6633.0302 4316.8060 19436.3606 295.6738 15119.5547 19473.6415 297.2607 LDB: ============= START OF LOAD BALANCING ============== 961.452 LDB: ============== END OF LOAD BALANCING =============== 961.452 LDB: =============== DONE WITH MIGRATION ================ 961.452 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 2826.0438 3111.5634 3132.1148 327.8442 -40.0374 -804.4233 0.0000 6606.8032 4275.2202 19435.1288 292.8255 15159.9086 19476.4991 294.5025 LDB: ============= START OF LOAD BALANCING ============== 962.824 LDB: ============== END OF LOAD BALANCING =============== 962.824 LDB: =============== DONE WITH MIGRATION ================ 962.824 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 2849.0329 3069.1451 3071.4943 323.6977 -40.4234 -753.6828 0.0000 6619.2852 4332.8989 19471.4479 296.7761 15138.5490 19505.6508 296.1546 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 2849.2369 3073.1614 3147.1404 331.0538 -41.5658 -783.9975 0.0000 6613.3854 4297.6512 19486.0658 294.3618 15188.4146 19521.1496 296.3681 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 2896.7362 3071.7373 3132.6003 315.3105 -40.2259 -812.8623 0.0000 6615.5739 4337.1152 19515.9854 297.0649 15178.8702 19554.2473 296.8105 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 2837.0226 3136.0410 3121.6395 310.0845 -41.7130 -804.2899 0.0000 6627.3293 4339.3967 19525.5106 297.2211 15186.1139 19562.7081 296.6496 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 2822.8385 3124.9855 3097.8131 312.9742 -41.7782 -788.2961 0.0000 6611.3467 4392.4454 19532.3291 300.8546 15139.8837 19575.6397 298.0449 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 2845.3041 3148.7503 3122.9459 316.3044 -39.3431 -838.1592 0.0000 6628.1372 4370.9144 19554.8541 299.3799 15183.9397 19594.7907 298.1093 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: 964.865, 0.0133783/step Wall: 970.743, 0.0134584/step, 0.497212 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 2838.6170 3121.6217 3140.8627 328.8858 -41.1062 -819.7862 0.0000 6625.4948 4353.5002 19548.0899 298.1871 15194.5896 19595.1515 297.9909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE adk-step2.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 2848.2254 3092.5063 3166.9759 320.4082 -41.1067 -829.7626 0.0000 6608.1864 4392.7368 19558.1697 300.8746 15165.4329 19598.8600 299.9202 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 2812.1619 3099.9015 3088.5956 314.0381 -40.6469 -771.5854 0.0000 6618.4701 4405.0091 19525.9440 301.7152 15120.9349 19564.6366 298.0806 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 2852.1897 3089.5326 3074.9722 310.7244 -40.3501 -746.3647 0.0000 6619.3866 4329.8186 19489.9092 296.5651 15160.0906 19530.6047 295.7675 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 2812.1451 3157.5795 3147.3343 328.9055 -39.6081 -786.1024 0.0000 6613.9698 4277.6114 19511.8351 292.9892 15234.2237 19547.8657 295.6450 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 2874.1256 3073.2558 3145.3055 305.6413 -41.1430 -814.9033 0.0000 6618.2614 4336.2731 19496.8165 297.0072 15160.5434 19530.3020 297.8196 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 2870.1936 3107.6242 3139.8712 310.0533 -40.3787 -807.7849 0.0000 6616.6602 4328.0557 19524.2947 296.4444 15196.2389 19563.3661 296.7423 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 2808.3152 3096.3244 3147.5371 326.4996 -39.6854 -788.2195 0.0000 6614.8686 4294.7705 19460.4106 294.1645 15165.6401 19496.1391 297.5688 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 2894.9901 3051.8705 3133.9437 330.1518 -40.6469 -826.0723 0.0000 6619.6658 4345.0540 19508.9567 297.6086 15163.9027 19544.9182 295.6043 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 2831.2239 3092.8677 3186.6380 331.1134 -40.5096 -793.3145 0.0000 6617.0601 4311.2562 19536.3354 295.2937 15225.0791 19572.5021 298.2269 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: 978.332, 0.0134679/step Wall: 984.29, 0.0135472/step, 0.496732 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 2865.1545 3072.7590 3139.6859 325.7480 -39.9727 -797.4203 0.0000 6617.1029 4361.9487 19545.0060 298.7658 15183.0573 19585.2495 298.5743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE adk-step2.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 2867.0498 3122.7174 3165.6932 326.6061 -42.3401 -815.0453 0.0000 6621.5279 4251.9169 19498.1259 291.2293 15246.2090 19539.6764 297.1525 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 2867.4976 3082.9033 3146.9195 329.6978 -40.2431 -792.8362 0.0000 6630.8754 4333.7869 19558.6012 296.8369 15224.8143 19594.1544 297.3666 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 2866.5325 3104.5441 3138.9938 322.6950 -39.7983 -803.1329 0.0000 6629.4325 4360.2269 19579.4936 298.6479 15219.2666 19616.5458 300.1800 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 2824.8505 3130.1681 3099.4907 339.0059 -40.6325 -789.8033 0.0000 6633.6950 4404.5364 19601.3108 301.6828 15196.7744 19640.1436 298.6573 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 2821.9319 3138.5185 3116.7133 337.2418 -40.1735 -817.7922 0.0000 6631.4732 4412.2428 19600.1559 302.2106 15187.9131 19646.1963 301.9095 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 2795.2462 3095.3629 3121.7406 311.5627 -39.9220 -758.3868 0.0000 6652.5928 4417.2956 19595.4920 302.5567 15178.1965 19637.9738 300.2735 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 2813.2038 3191.9533 3131.2210 319.9395 -40.3090 -816.4165 0.0000 6645.8256 4440.3467 19685.7644 304.1356 15245.4177 19725.1127 300.9523 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 2855.1865 3143.9782 3131.1522 314.9756 -40.5490 -802.9806 0.0000 6626.9505 4469.9613 19698.6748 306.1640 15228.7135 19739.8332 303.7860 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 2891.0331 3205.3255 3129.7174 329.2261 -40.4026 -810.8271 0.0000 6622.8434 4371.2485 19698.1644 299.4028 15326.9159 19740.1801 304.2130 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: 991.785, 0.0134527/step Wall: 997.822, 0.0135315/step, 0.492396 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 2880.6443 3095.6125 3123.9932 320.2782 -41.2213 -816.6615 0.0000 6632.9481 4375.1851 19570.7786 299.6724 15195.5935 19616.3312 302.2391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE adk-step2.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 2812.0323 3176.6455 3123.1499 340.6398 -42.4559 -746.6180 0.0000 6625.2507 4323.6396 19612.2840 296.1419 15288.6444 19652.3197 299.2393 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 2849.8218 3125.6056 3122.4677 320.2686 -41.1847 -775.5504 0.0000 6616.3350 4395.2105 19612.9740 301.0440 15217.7635 19647.7040 301.3465 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 2773.7561 3168.8173 3117.0810 316.7721 -40.8095 -766.1281 0.0000 6627.5024 4365.6378 19562.6291 299.0185 15196.9913 19601.4220 301.4377 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 2829.1311 3122.6289 3127.9631 309.1456 -41.6977 -797.7677 0.0000 6630.9160 4415.5931 19595.9124 302.4401 15180.3193 19634.2000 301.0366 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 2832.8536 3147.1545 3120.1899 317.8711 -39.3216 -820.5519 0.0000 6638.0768 4438.0804 19634.3529 303.9804 15196.2725 19673.8370 300.1888 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 2863.2984 3133.5919 3118.9551 322.5676 -40.3651 -795.7954 0.0000 6642.6243 4361.7065 19606.5834 298.7492 15244.8768 19647.1323 300.1137 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 2862.3263 3163.4622 3093.6236 346.5396 -40.1657 -846.1925 0.0000 6640.8815 4425.1106 19645.5857 303.0920 15220.4751 19684.7617 299.7455 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 2837.6051 3140.5058 3128.4613 328.3738 -40.3840 -810.7837 0.0000 6638.5260 4386.5222 19608.8268 300.4489 15222.3045 19652.4478 300.2981 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 2812.5452 3211.1995 3103.8102 314.0813 -40.5227 -747.8053 0.0000 6653.8816 4368.3396 19675.5293 299.2035 15307.1897 19721.6230 300.4736 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: 1005.25, 0.0134635/step Wall: 1011.36, 0.0135432/step, 0.48906 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 2833.5707 3130.7638 3092.1591 313.9324 -40.1070 -783.3601 0.0000 6647.7438 4419.3479 19614.0505 302.6973 15194.7026 19659.0450 301.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE adk-step2.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 2869.2394 3133.5692 3115.4150 326.2155 -42.0880 -811.4215 0.0000 6647.6701 4433.2917 19671.8915 303.6524 15238.5997 19717.1013 301.7611 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 2847.8515 3159.1383 3113.6276 302.2699 -41.5784 -759.9089 0.0000 6640.8066 4415.3161 19677.5229 302.4211 15262.2068 19716.2686 302.2290 LDB: ============= START OF LOAD BALANCING ============== 1015.53 LDB: ============== END OF LOAD BALANCING =============== 1015.53 LDB: =============== DONE WITH MIGRATION ================ 1015.53 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 2880.4908 3100.3181 3134.4219 310.8088 -41.3012 -781.1781 0.0000 6647.8472 4392.5965 19644.0040 300.8650 15251.4075 19681.9852 302.4203 LDB: ============= START OF LOAD BALANCING ============== 1016.87 LDB: ============== END OF LOAD BALANCING =============== 1016.87 LDB: =============== DONE WITH MIGRATION ================ 1016.87 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 2869.7837 3129.0924 3141.1697 322.0722 -40.4871 -793.3694 0.0000 6653.5102 4372.7858 19654.5576 299.5081 15281.7718 19691.4817 299.8114 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 2824.4568 3143.5796 3129.2738 314.9202 -41.4344 -808.7628 0.0000 6668.9593 4444.9217 19675.9143 304.4489 15230.9926 19719.0072 302.6389 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 2819.1990 3167.0878 3114.5345 322.6570 -40.8561 -801.9200 0.0000 6660.1835 4442.9317 19683.8174 304.3126 15240.8857 19727.1741 303.6859 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 2841.0268 3140.7335 3114.2340 320.3494 -40.4216 -776.9814 0.0000 6647.2627 4439.0066 19685.2101 304.0438 15246.2036 19729.8446 303.6155 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 2872.4067 3174.4786 3129.8569 322.6848 -40.8083 -789.5971 0.0000 6641.0515 4392.9741 19703.0472 300.8909 15310.0731 19742.7003 303.1258 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 2835.3581 3111.2575 3126.2170 309.4545 -40.8698 -776.9904 0.0000 6656.4476 4447.1684 19668.0431 304.6028 15220.8747 19711.6004 303.4533 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: 1018.66, 0.0134074/step Wall: 1024.86, 0.0134904/step, 0.483407 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 2887.9017 3183.7504 3116.8156 342.6174 -40.0844 -793.0114 0.0000 6644.4651 4371.4021 19713.8566 299.4133 15342.4545 19740.0895 302.1259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE adk-step2.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 2874.8032 3158.6732 3131.7724 322.7912 -41.0873 -785.4313 0.0000 6641.2555 4439.6640 19742.4408 304.0888 15302.7768 19780.3389 304.9413 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 2832.0972 3183.3336 3150.4628 318.8509 -40.9480 -836.0657 0.0000 6643.0884 4559.7821 19810.6013 312.3161 15250.8192 19852.3931 305.7191 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 2773.9635 3170.8011 3128.0874 320.9173 -39.9237 -776.3863 0.0000 6656.2536 4545.7242 19779.4371 311.3533 15233.7129 19825.8132 307.0752 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 2912.5662 3127.7451 3110.8445 322.5493 -39.5931 -789.3484 0.0000 6680.6059 4460.5004 19785.8698 305.5160 15325.3695 19826.5125 305.5885 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 2847.8143 3138.5873 3172.9038 326.6723 -40.4097 -804.7746 0.0000 6674.3594 4443.2078 19758.3607 304.3315 15315.1529 19796.7148 304.3291 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 2874.2184 3153.7515 3158.0574 326.8689 -40.7177 -806.6160 0.0000 6669.9604 4415.7940 19751.3169 302.4539 15335.5229 19787.4302 303.6293 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 2804.9968 3185.9708 3125.9314 325.6564 -40.5796 -768.8581 0.0000 6663.4753 4402.2831 19698.8760 301.5285 15296.5930 19736.8225 301.7778 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 2882.8849 3092.3435 3116.9536 326.5291 -40.9601 -765.3625 0.0000 6664.7782 4359.4137 19636.5803 298.5922 15277.1666 19674.0418 300.4111 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 2833.1385 3084.4537 3152.9162 331.0209 -41.2929 -789.2767 0.0000 6643.0758 4396.7624 19610.7980 301.1503 15214.0355 19649.5352 299.1008 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: 1032.08, 0.0134226/step Wall: 1038.36, 0.0135037/step, 0.480132 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 2784.6536 3154.7367 3120.5755 318.8790 -40.3003 -790.3994 0.0000 6643.2930 4402.0267 19593.4648 301.5109 15191.4381 19633.6324 298.4817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE adk-step2.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 2898.1570 3065.0852 3147.8027 326.7303 -39.6387 -749.5693 0.0000 6638.9800 4279.3212 19566.8684 293.1064 15287.5472 19605.9135 299.1083 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 2927.9069 3052.8664 3150.8303 341.1438 -39.8771 -806.2365 0.0000 6646.4114 4368.9296 19641.9747 299.2440 15273.0451 19677.5784 298.7250 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 2914.7465 3086.8562 3135.8829 320.7311 -39.4713 -788.4697 0.0000 6643.8884 4373.5514 19647.7154 299.5605 15274.1640 19687.5667 300.9013 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 2893.5658 3170.2302 3115.7077 319.4034 -38.6585 -819.5758 0.0000 6644.5003 4435.7747 19720.9478 303.8224 15285.1731 19759.2798 302.7188 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 2820.6049 3143.6354 3118.1617 320.4807 -41.0742 -755.1797 0.0000 6632.9504 4460.6146 19700.1939 305.5238 15239.5792 19740.3763 304.5448 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 2826.0707 3196.1985 3155.4735 316.2133 -39.4946 -762.2080 0.0000 6615.8923 4435.0220 19743.1676 303.7709 15308.1457 19782.6105 305.9168 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 2821.5432 3149.5179 3130.5524 318.9979 -40.5543 -752.2399 0.0000 6616.6522 4390.4172 19634.8866 300.7157 15244.4694 19676.3314 303.8988 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 2821.6386 3130.3831 3117.0079 348.5455 -40.7421 -805.9584 0.0000 6629.0980 4353.0939 19553.0665 298.1593 15199.9726 19595.7039 300.6456 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 2837.9183 3105.5251 3115.0995 328.6490 -39.2444 -804.0173 0.0000 6659.0834 4294.2199 19497.2334 294.1268 15203.0135 19530.6352 297.2443 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: 1045.4, 0.013318/step Wall: 1051.76, 0.0133994/step, 0.472702 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 2847.7407 3058.7672 3126.6309 313.5998 -40.9020 -745.6049 0.0000 6658.6480 4341.0584 19559.9383 297.3350 15218.8798 19598.7690 296.7204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE adk-step2.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 2846.9335 3118.6113 3115.4991 332.3871 -40.8610 -761.3517 0.0000 6639.0096 4343.1016 19593.3294 297.4749 15250.2278 19632.6892 298.9879 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 2825.5642 3142.7883 3138.8167 325.5300 -39.4865 -805.8387 0.0000 6630.0105 4355.4829 19572.8673 298.3229 15217.3845 19610.8146 298.8738 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 2793.8493 3135.3025 3088.9871 318.4953 -38.4925 -762.0543 0.0000 6634.4912 4439.4853 19610.0640 304.0766 15170.5787 19649.2796 299.1145 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 2835.1478 3118.3598 3138.9349 330.9331 -40.2147 -745.1599 0.0000 6638.9246 4272.0491 19548.9748 292.6083 15276.9256 19586.4804 299.8294 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 2816.1308 3082.5949 3115.5046 329.9325 -40.4683 -784.1796 0.0000 6642.8212 4400.4228 19562.7589 301.4010 15162.3362 19604.1275 296.1172 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 2806.9554 3128.7735 3141.3022 321.5757 -38.3983 -785.1449 0.0000 6644.4320 4380.8996 19600.3952 300.0638 15219.4956 19639.4704 300.5205 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 2801.5310 3131.3757 3157.0361 338.3109 -40.8069 -791.3258 0.0000 6652.3803 4356.2077 19604.7089 298.3726 15248.5011 19638.4579 301.3147 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 2909.0409 3051.2693 3125.6275 313.6296 -42.5747 -781.8933 0.0000 6635.5232 4377.5452 19588.1676 299.8341 15210.6225 19632.1696 299.7798 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 2769.4004 3100.5474 3115.9042 307.0483 -41.0860 -771.9130 0.0000 6625.0685 4439.4325 19544.4023 304.0730 15104.9698 19582.1113 298.9162 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: 1058.74, 0.0133435/step Wall: 1065.18, 0.0134227/step, 0.469795 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 2819.5873 3062.9811 3119.7680 311.5677 -41.2749 -799.9328 0.0000 6628.7206 4460.8494 19562.2663 305.5399 15101.4169 19597.7803 298.8311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE adk-step2.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 2894.0062 3060.3914 3112.6815 336.1856 -40.8144 -828.9672 0.0000 6643.7719 4394.7718 19572.0267 301.0140 15177.2550 19613.3018 298.7312 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 2799.3478 3118.8087 3094.9709 328.6794 -40.3194 -733.7235 0.0000 6640.6478 4335.0584 19543.4700 296.9240 15208.4116 19581.5456 297.4758 LDB: ============= START OF LOAD BALANCING ============== 1069.47 LDB: ============== END OF LOAD BALANCING =============== 1069.47 LDB: =============== DONE WITH MIGRATION ================ 1069.47 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 2792.6685 3115.5223 3118.4462 307.7190 -39.5240 -783.2389 0.0000 6645.4532 4424.3256 19581.3718 303.0382 15157.0462 19616.2728 298.8602 LDB: ============= START OF LOAD BALANCING ============== 1070.84 LDB: ============== END OF LOAD BALANCING =============== 1070.84 LDB: =============== DONE WITH MIGRATION ================ 1070.84 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 2902.2783 3095.4281 3133.1108 317.5712 -39.6010 -832.4323 0.0000 6628.6635 4300.8336 19505.8523 294.5798 15205.0187 19541.7718 298.2161 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 2847.3663 3148.7563 3115.1866 318.7330 -39.0338 -796.4241 0.0000 6623.4966 4245.9523 19464.0331 290.8208 15218.0808 19504.9978 295.6507 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 2847.9027 3123.0864 3107.8357 298.7035 -39.6798 -729.8699 0.0000 6631.6045 4248.1001 19487.6832 290.9679 15239.5831 19530.3734 295.8630 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 2845.7082 3113.4097 3121.8956 319.3402 -40.2382 -774.0116 0.0000 6621.4131 4262.0170 19469.5341 291.9211 15207.5170 19507.6062 295.8015 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 2767.4910 3101.0057 3105.7122 331.3537 -39.5817 -764.3844 0.0000 6636.4414 4368.9406 19506.9786 299.2447 15138.0380 19551.1569 295.2666 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 2859.3939 3125.7033 3125.7590 310.1340 -40.0330 -810.5445 0.0000 6641.4876 4366.9137 19578.8140 299.1059 15211.9002 19618.8214 300.1514 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: 1072.51, 0.0137718/step Wall: 1079.05, 0.0138704/step, 0.481611 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 2888.4347 3113.5530 3115.6045 321.9771 -38.8298 -806.2107 0.0000 6643.4792 4322.8032 19560.8113 296.0846 15238.0081 19596.7946 298.2417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE adk-step2.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 2813.1671 3180.2727 3126.5347 328.8691 -38.5040 -753.9797 0.0000 6633.8238 4374.2091 19664.3928 299.6056 15290.1837 19698.6877 300.8142 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 2783.8456 3207.7998 3153.0412 316.1211 -39.1190 -769.1710 0.0000 6628.3699 4355.4892 19636.3769 298.3234 15280.8877 19666.5316 301.2341 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 2900.9503 3066.4139 3097.6168 312.1002 -38.3395 -780.5861 0.0000 6647.6137 4376.1875 19581.9568 299.7411 15205.7693 19620.9972 300.3334 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 2876.2608 3107.7059 3144.8020 315.7941 -38.8282 -835.5383 0.0000 6643.3324 4387.6338 19601.1625 300.5251 15213.5287 19638.1382 299.5703 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 2894.4607 3073.7961 3137.2230 326.3775 -39.0238 -795.7653 0.0000 6640.5699 4315.4589 19553.0971 295.5816 15237.6382 19593.6616 298.3148 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 2889.5540 3133.3739 3100.1537 341.2618 -39.4914 -813.1689 0.0000 6623.6969 4314.8222 19550.2023 295.5380 15235.3800 19589.2231 298.3781 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 2851.7025 3046.6592 3129.4836 325.3554 -40.0181 -835.4755 0.0000 6613.2179 4413.6224 19504.5474 302.3051 15090.9250 19545.4864 297.2611 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 2827.6576 3155.4349 3143.6576 316.4323 -39.2302 -815.7998 0.0000 6607.7187 4309.0751 19504.9460 295.1443 15195.8710 19540.3319 297.2621 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 2859.4755 3112.0106 3148.8451 294.5591 -40.1008 -757.1204 0.0000 6610.7231 4278.1005 19506.4926 293.0227 15228.3921 19543.3608 296.1649 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: 1086.44, 0.013923/step Wall: 1093.06, 0.0140068/step, 0.482458 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 2857.5559 3111.0349 3118.4106 306.1279 -39.3206 -821.5349 0.0000 6612.5711 4330.9225 19475.7673 296.6407 15144.8448 19518.4894 296.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE adk-step2.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 2816.9998 3145.1802 3182.1165 328.4375 -38.8806 -824.2628 0.0000 6605.9814 4356.0296 19571.6015 298.3604 15215.5719 19611.8225 297.4085 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 2767.3955 3101.8188 3144.5060 316.6970 -40.4827 -777.7839 0.0000 6620.6442 4453.1413 19585.9362 305.0119 15132.7949 19624.1201 297.5855 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 2776.7555 3107.7734 3192.7198 318.4697 -39.7551 -787.9520 0.0000 6628.5998 4338.6364 19535.2475 297.1691 15196.6111 19578.0126 299.2591 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 2786.2724 3111.9359 3186.8373 329.5070 -38.4378 -803.8921 0.0000 6628.8825 4318.3060 19519.4112 295.7766 15201.1052 19558.2411 298.2388 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 2832.9527 3103.3975 3147.5075 323.4455 -38.0446 -810.1984 0.0000 6613.0643 4328.5053 19500.6299 296.4752 15172.1246 19539.8566 296.4885 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 2852.8870 3088.4153 3151.6232 313.2217 -39.5675 -835.0358 0.0000 6627.3043 4360.3058 19519.1541 298.6533 15158.8482 19563.2313 297.8184 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 2805.7201 3073.8578 3130.1568 339.8681 -39.3294 -777.0564 0.0000 6644.3232 4342.2653 19519.8055 297.4176 15177.5402 19557.7574 296.9466 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 2755.5476 3082.6494 3117.2779 319.7320 -38.2934 -679.7880 0.0000 6651.5465 4301.5105 19510.1826 294.6262 15208.6721 19544.8323 296.8738 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 2855.6661 3103.2392 3123.6155 323.7724 -39.5142 -804.0917 0.0000 6638.5306 4291.7018 19492.9197 293.9543 15201.2179 19533.3433 296.1162 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: 1100.09, 0.0136572/step Wall: 1106.79, 0.0137368/step, 0.469339 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 2805.2852 3113.4406 3142.0749 306.9793 -40.1599 -808.2560 0.0000 6647.6247 4309.7659 19476.7546 295.1916 15166.9887 19512.8608 295.8663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE adk-step2.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 2810.6067 3111.4480 3102.6445 321.8126 -40.4591 -777.8398 0.0000 6654.2954 4252.5398 19435.0481 291.2720 15182.5083 19475.6952 294.7162 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 2802.6177 3078.4866 3165.4599 312.5596 -42.1995 -792.7265 0.0000 6643.6131 4215.5671 19383.3780 288.7396 15167.8109 19423.8078 294.0293 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 2781.7460 3096.7425 3145.1207 326.6870 -40.9964 -833.8896 0.0000 6650.1255 4325.9497 19451.4853 296.3001 15125.5356 19496.1260 294.4862 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 2807.9148 3093.3747 3099.6436 317.6803 -40.7766 -817.5104 0.0000 6677.9478 4260.5135 19398.7877 291.8181 15138.2742 19437.1927 294.1355 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 2893.7335 3014.5591 3179.2768 302.3874 -38.3457 -834.0249 0.0000 6673.4686 4288.1386 19479.1934 293.7103 15191.0547 19522.2824 294.0438 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 2731.5872 3118.2799 3137.0098 313.6234 -39.3205 -732.6787 0.0000 6665.6346 4404.5375 19598.6732 301.6829 15194.1357 19631.6462 297.6016 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 2815.9770 3138.8648 3114.4981 332.7933 -39.5436 -835.8368 0.0000 6656.3750 4375.1407 19558.2685 299.6694 15183.1278 19592.6853 298.4567 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 2830.1902 3071.6241 3124.5164 333.3462 -39.1937 -809.2972 0.0000 6659.4489 4442.0637 19612.6987 304.2532 15170.6349 19654.3530 299.6368 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 2801.1704 3088.7963 3122.7532 337.8170 -38.1182 -773.3923 0.0000 6680.3842 4369.9400 19589.3506 299.3132 15219.4106 19628.1230 299.3873 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: 1113.82, 0.0137313/step Wall: 1120.62, 0.0138224/step, 0.468427 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 2862.5706 3041.2116 3125.3526 327.9718 -37.2664 -796.6355 0.0000 6675.4750 4300.1831 19498.8629 294.5353 15198.6798 19537.7074 296.7379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE adk-step2.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 2897.2486 3099.3057 3111.8238 314.8234 -38.1622 -845.4672 0.0000 6672.5388 4253.8979 19466.0089 291.3650 15212.1110 19508.1289 294.9916 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 2825.9066 3036.5733 3123.6273 311.7220 -37.9629 -824.1759 0.0000 6678.6171 4331.0925 19445.3998 296.6524 15114.3073 19482.7984 295.7604 LDB: ============= START OF LOAD BALANCING ============== 1124.87 LDB: ============== END OF LOAD BALANCING =============== 1124.87 LDB: =============== DONE WITH MIGRATION ================ 1124.87 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 2846.2561 3094.1691 3118.8322 311.1534 -39.8349 -788.9901 0.0000 6673.4681 4264.9418 19479.9958 292.1215 15215.0540 19517.5956 295.5296 LDB: ============= START OF LOAD BALANCING ============== 1126.3 LDB: ============== END OF LOAD BALANCING =============== 1126.3 LDB: =============== DONE WITH MIGRATION ================ 1126.3 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 2823.3256 3071.4050 3158.1652 340.5047 -39.2593 -828.5623 0.0000 6689.8121 4308.7712 19524.1622 295.1235 15215.3909 19557.5135 296.3428 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 2882.7937 3059.4662 3174.5030 347.6722 -39.8937 -874.6094 0.0000 6683.6255 4343.9128 19577.4703 297.5305 15233.5575 19617.2267 297.4244 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 2855.2437 3099.9207 3141.9502 329.4088 -39.0327 -786.8688 0.0000 6679.4298 4341.2062 19621.2579 297.3451 15280.0518 19658.3821 298.0169 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 2883.9966 3129.2759 3098.9704 326.2547 -37.0478 -781.2219 0.0000 6658.0117 4397.9464 19676.1861 301.2314 15278.2397 19713.7470 302.9068 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 2889.3479 3198.7056 3115.2503 332.5183 -36.1928 -798.4720 0.0000 6652.4322 4339.5780 19693.1675 297.2336 15353.5895 19729.6703 302.0189 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 2900.9969 3104.3067 3160.1618 309.3679 -39.2237 -846.5659 0.0000 6649.5790 4329.3745 19567.9973 296.5347 15238.6228 19608.7694 300.4819 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: 1127.49, 0.0136691/step Wall: 1134.37, 0.0137539/step, 0.462285 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 2813.6705 3145.5334 3124.6075 322.5794 -38.3769 -798.1639 0.0000 6653.4509 4416.2172 19639.5181 302.4829 15223.3008 19678.0712 300.2166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE adk-step2.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 2816.7126 3131.0333 3130.1781 352.0952 -40.5235 -783.4927 0.0000 6640.2019 4352.8521 19599.0570 298.1428 15246.2049 19636.5082 300.9943 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 2834.0104 3223.7267 3114.0622 333.3387 -39.5197 -794.4271 0.0000 6673.5915 4241.4803 19586.2629 290.5145 15344.7826 19618.4679 299.2168 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 2789.9059 3127.2969 3132.8826 326.7497 -39.9670 -788.5100 0.0000 6647.5907 4377.6873 19573.6362 299.8438 15195.9488 19616.7351 298.5730 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 2911.5211 3102.1028 3113.7404 318.2861 -40.0711 -850.0834 0.0000 6632.5167 4315.0243 19503.0370 295.5518 15188.0127 19543.0469 297.9065 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 2869.5295 3124.1902 3098.1431 318.9592 -40.9901 -781.9886 0.0000 6644.4358 4336.7562 19569.0354 297.0403 15232.2792 19605.0654 298.7602 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 2817.5657 3093.3259 3118.1887 340.6550 -41.0609 -777.3107 0.0000 6643.6430 4378.8777 19573.8843 299.9253 15195.0067 19613.4682 298.8417 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 2866.2506 3115.2372 3101.7818 315.7649 -40.8141 -788.9231 0.0000 6633.3219 4412.3706 19614.9896 302.2194 15202.6191 19656.7983 300.1711 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 2875.0007 3121.4170 3089.9221 330.4385 -41.2717 -804.9925 0.0000 6655.3202 4262.3457 19488.1800 291.9436 15225.8343 19529.1798 297.9796 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 2853.2510 3135.6769 3126.5215 317.1100 -40.9039 -830.4393 0.0000 6679.9229 4306.2087 19547.3479 294.9480 15241.1392 19590.0967 297.1782 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: 1141.05, 0.0135616/step Wall: 1148.01, 0.0136429/step, 0.454762 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 2815.0256 3053.7864 3138.5236 320.0620 -40.8146 -806.2820 0.0000 6683.5222 4367.9659 19531.7891 299.1780 15163.8232 19570.1968 297.5142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE adk-step2.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 2838.9444 3055.8655 3126.1653 339.9135 -39.1434 -757.2569 0.0000 6675.5335 4246.4444 19486.4663 290.8545 15240.0219 19525.6083 296.9186 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 2846.1391 3088.2797 3145.7256 309.6447 -36.8648 -802.8445 0.0000 6664.0709 4356.0307 19570.1813 298.3605 15214.1506 19614.3299 296.4452 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 2875.8700 3145.0068 3147.2239 338.0328 -38.6118 -811.8452 0.0000 6659.0332 4338.2725 19652.9822 297.1441 15314.7097 19687.7804 300.0695 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 2840.2250 3051.1246 3151.8695 330.9782 -39.4785 -837.2578 0.0000 6649.1182 4455.4612 19602.0404 305.1708 15146.5792 19639.2587 301.3828 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 2850.1434 3111.9216 3162.5210 323.7464 -39.4453 -785.6907 0.0000 6642.2454 4414.6740 19680.1159 302.3772 15265.4419 19717.8808 301.9993 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 2833.2696 3172.0087 3149.0327 307.9136 -39.0850 -812.2644 0.0000 6638.3848 4385.1508 19634.4108 300.3550 15249.2599 19675.3152 302.5875 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 2822.8728 3136.4567 3134.8305 322.6030 -41.1751 -794.6991 0.0000 6636.8948 4428.9724 19646.7561 303.3565 15217.7837 19689.6182 303.0092 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 2871.0577 3168.8088 3147.0627 326.3204 -42.3392 -821.4397 0.0000 6632.4261 4358.3016 19640.1985 298.5160 15281.8968 19675.8224 301.0689 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 2867.8968 3084.3167 3155.4694 335.0765 -41.7210 -768.3234 0.0000 6648.3998 4371.2644 19652.3792 299.4039 15281.1148 19686.1272 301.9477 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: 1154.29, 0.0132407/step Wall: 1161.33, 0.0133204/step, 0.440314 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 2901.4688 3127.9590 3180.4680 308.8105 -38.9339 -816.3524 0.0000 6652.0627 4386.1407 19701.6234 300.4228 15315.4828 19740.1591 302.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE adk-step2.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 2866.7156 3091.6029 3151.5216 309.0030 -39.8497 -830.2146 0.0000 6657.8574 4442.0345 19648.6706 304.2512 15206.6362 19691.3494 303.2284 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 2855.6321 3063.4442 3162.9881 328.7783 -40.9009 -784.3465 0.0000 6657.6571 4378.0563 19621.3087 299.8691 15243.2524 19657.9687 302.0139 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 2869.1030 3142.1177 3155.0184 340.7546 -40.9319 -852.1681 0.0000 6654.3425 4400.5815 19668.8177 301.4119 15268.2362 19704.9207 302.3651 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 2867.2625 3075.4147 3157.3033 307.6901 -40.0509 -800.3482 0.0000 6648.8151 4356.4406 19572.5272 298.3885 15216.0866 19610.1720 301.1656 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 2849.6031 3144.0317 3164.6319 324.6924 -39.9157 -799.9246 0.0000 6659.8452 4274.3148 19577.2788 292.7634 15302.9639 19611.8860 298.1143 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 2856.1915 3090.5813 3159.5082 298.1767 -40.3339 -881.0564 0.0000 6662.0361 4378.1566 19523.2602 299.8760 15145.1036 19565.6188 299.0044 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 2877.5539 3099.1000 3136.7743 329.6853 -40.6111 -792.0588 0.0000 6666.5234 4342.8589 19619.8260 297.4583 15276.9671 19659.1269 298.9827 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 2880.7249 3045.6929 3147.1944 324.4934 -40.6965 -810.7717 0.0000 6655.0408 4350.6673 19552.3454 297.9931 15201.6782 19593.7516 300.2282 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 2828.2035 3059.5917 3177.9946 308.2771 -38.1915 -792.9876 0.0000 6662.6776 4299.1962 19504.7615 294.4677 15205.5653 19543.5267 298.5321 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: 1167.75, 0.0134569/step Wall: 1174.87, 0.0135382/step, 0.443752 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 2848.2993 3117.6279 3130.2897 334.6145 -39.7393 -840.9143 0.0000 6657.9625 4341.3868 19549.5272 297.3575 15208.1404 19590.4311 297.1988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE adk-step2.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 2820.5009 3053.8680 3133.6108 327.5874 -40.5027 -836.9557 0.0000 6631.6392 4466.7455 19556.4932 305.9437 15089.7477 19589.0312 296.6916 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 2876.0908 3099.0388 3156.5076 337.0409 -40.7679 -810.0689 0.0000 6626.4981 4363.2464 19607.5859 298.8547 15244.3395 19645.9160 300.6006 LDB: ============= START OF LOAD BALANCING ============== 1179.03 LDB: ============== END OF LOAD BALANCING =============== 1179.03 LDB: =============== DONE WITH MIGRATION ================ 1179.03 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 2890.1769 3100.2816 3121.1757 338.6121 -40.2586 -829.8021 0.0000 6645.5012 4361.5289 19587.2157 298.7371 15225.6868 19626.2367 301.3271 LDB: ============= START OF LOAD BALANCING ============== 1180.4 LDB: ============== END OF LOAD BALANCING =============== 1180.4 LDB: =============== DONE WITH MIGRATION ================ 1180.4 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 2832.6564 3085.8563 3156.8019 326.1379 -40.5853 -815.1088 0.0000 6657.2781 4324.0623 19527.0988 296.1708 15203.0365 19566.5237 298.4620 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 2806.9639 3093.7215 3136.4698 314.0684 -40.0308 -773.9541 0.0000 6647.9096 4331.0108 19516.1590 296.6468 15185.1482 19555.3613 297.9153 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 2809.0190 3122.4233 3141.2028 334.8688 -39.6475 -795.4986 0.0000 6660.3406 4405.9944 19638.7029 301.7827 15232.7085 19682.2182 300.2220 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 2845.4981 3064.3274 3144.4860 316.6717 -38.7259 -746.2937 0.0000 6653.9340 4402.9319 19642.8296 301.5729 15239.8976 19681.8777 301.2654 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 2832.8765 3138.8474 3139.0083 309.2098 -39.9052 -794.8124 0.0000 6650.1907 4375.5285 19610.9435 299.6959 15235.4150 19646.9621 302.0925 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 2865.2807 3136.0900 3137.2286 323.0749 -37.9582 -824.2297 0.0000 6650.2144 4368.5947 19618.2952 299.2210 15249.7005 19656.4201 298.9233 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: 1181.39, 0.0136341/step Wall: 1188.59, 0.0137169/step, 0.4458 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 2885.7473 3106.7884 3133.6732 326.8430 -38.2440 -803.1963 0.0000 6626.9096 4369.6049 19608.1262 299.2902 15238.5213 19648.7187 300.2478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE adk-step2.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 2844.5868 3078.3389 3140.4305 299.8837 -39.4350 -787.0410 0.0000 6627.4499 4339.0929 19503.3066 297.2003 15164.2137 19541.0617 299.3780 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 2750.2406 3142.3612 3168.9719 347.3513 -39.5199 -776.1957 0.0000 6647.7211 4310.1958 19551.1263 295.2211 15240.9306 19591.3418 297.6418 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 2795.6664 3131.6397 3153.9040 323.7267 -38.8538 -800.1808 0.0000 6652.0579 4354.0068 19571.9667 298.2218 15217.9599 19611.0668 299.3991 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 2796.4322 3135.3109 3141.3963 333.9421 -38.9765 -850.3685 0.0000 6662.6837 4426.3986 19606.8189 303.1802 15180.4203 19651.3157 299.3375 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 2836.2269 3141.9273 3145.9225 311.5593 -37.9652 -796.6200 0.0000 6639.4982 4407.8149 19648.3640 301.9074 15240.5491 19684.1259 302.1826 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 2848.9299 3043.4564 3157.2827 319.1743 -38.3506 -774.6364 0.0000 6642.9473 4422.0304 19620.8340 302.8810 15198.8036 19662.5939 301.3775 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 2786.4393 3124.3641 3141.9855 312.0353 -37.7683 -769.3456 0.0000 6638.6757 4390.2865 19586.6725 300.7068 15196.3860 19620.6002 299.3876 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 2784.5470 3146.1997 3136.8717 324.2310 -36.5910 -818.3621 0.0000 6650.7684 4313.8216 19501.4864 295.4694 15187.6648 19544.3132 298.6587 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 2835.3814 3090.7611 3101.4029 314.8076 -37.1842 -788.8253 0.0000 6644.4214 4295.3776 19456.1426 294.2061 15160.7650 19487.9441 295.4073 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: 1195.43, 0.0140475/step Wall: 1202.73, 0.0141353/step, 0.455472 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 2819.1377 3077.3891 3133.6632 331.9372 -36.5708 -854.3984 0.0000 6649.2494 4368.5314 19488.9388 299.2167 15120.4073 19535.9801 298.1142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE adk-step2.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 2757.6000 3092.3917 3107.0051 313.5882 -36.8308 -769.7992 0.0000 6640.9550 4363.2864 19468.1964 298.8574 15104.9100 19507.2694 296.4959 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 2833.8991 3142.2611 3143.2364 330.8722 -38.2848 -822.6355 0.0000 6641.4867 4324.2972 19555.1323 296.1869 15230.8351 19594.0788 297.2519 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 2844.4723 3154.8215 3131.5111 316.1275 -38.7240 -790.1450 0.0000 6645.8557 4283.7155 19547.6345 293.4073 15263.9190 19580.7061 299.3321 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 2880.2392 3125.3717 3150.0889 336.6536 -39.1807 -836.5242 0.0000 6629.8314 4367.4864 19613.9663 299.1451 15246.4799 19652.5469 299.8148 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 2816.6636 3158.0115 3152.9413 319.0831 -39.3347 -806.1046 0.0000 6625.2265 4350.7035 19577.1903 297.9956 15226.4868 19612.4181 299.7895 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 2874.4487 3124.3251 3113.9030 314.9786 -39.3498 -811.1222 0.0000 6643.5493 4374.3096 19595.0422 299.6125 15220.7326 19633.0243 300.2755 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 2784.8744 3095.6954 3159.7403 332.4755 -38.6280 -713.5879 0.0000 6622.2878 4389.6066 19632.4640 300.6602 15242.8574 19667.5289 300.3189 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 2791.4364 3087.9504 3149.0211 342.5642 -38.6883 -789.5529 0.0000 6623.5665 4406.5444 19572.8418 301.8203 15166.2974 19612.1779 300.9478 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 2781.9248 3103.5564 3150.3990 334.6345 -38.7434 -776.5768 0.0000 6630.5622 4392.0909 19577.8476 300.8304 15185.7567 19616.6156 299.4971 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: 1209.9, 0.01447/step Wall: 1217.29, 0.0145632/step, 0.465214 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 2817.9055 3072.7307 3168.2007 325.9700 -38.8537 -779.8724 0.0000 6628.1478 4375.2454 19569.4740 299.6766 15194.2286 19605.3869 297.5253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE adk-step2.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 2862.1012 3058.1483 3174.9064 302.6626 -38.4870 -789.3313 0.0000 6631.0974 4406.6533 19607.7511 301.8278 15201.0977 19646.0385 300.2277 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 2837.6254 3104.6497 3166.0726 313.3686 -36.9773 -800.8687 0.0000 6620.5467 4480.4581 19684.8751 306.8830 15204.4170 19725.6858 300.9263 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 2838.0161 3123.6157 3180.2430 309.1357 -36.0626 -791.0871 0.0000 6614.6367 4499.1121 19737.6096 308.1606 15238.4975 19781.1089 303.7428 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 2806.4560 3182.8139 3163.4419 326.5075 -36.6091 -781.6553 0.0000 6620.6046 4381.1901 19662.7495 300.0837 15281.5594 19698.0980 302.6472 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 2884.9662 3117.2227 3146.3030 322.1471 -37.4234 -811.3329 0.0000 6642.7280 4413.8191 19678.4297 302.3186 15264.6106 19716.6301 303.1018 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 2798.4632 3237.0481 3171.1496 317.7710 -36.9744 -823.3006 0.0000 6637.8432 4394.6148 19696.6148 301.0032 15302.0000 19734.3189 303.2718 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 2889.1472 3155.3500 3162.4375 318.9966 -37.7107 -832.7299 0.0000 6645.1767 4414.4549 19715.1222 302.3622 15300.6673 19755.7880 302.6698 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 2851.5186 3188.1896 3129.0694 325.7373 -36.7942 -822.9636 0.0000 6650.4221 4441.7489 19726.9280 304.2316 15285.1791 19768.1311 302.6201 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 2908.6403 3180.4906 3156.7994 324.7720 -37.3205 -853.1311 0.0000 6652.2691 4339.9549 19672.4748 297.2594 15332.5199 19713.5171 304.6147 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: 1223.53, 0.0136252/step Wall: 1231, 0.0137108/step, 0.434175 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 2827.6197 3132.3074 3141.4413 327.3410 -38.7906 -819.7217 0.0000 6644.6024 4453.9623 19668.7618 305.0682 15214.7995 19712.9869 302.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE adk-step2.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 2888.8703 3173.3474 3144.6318 316.0852 -39.7902 -845.3413 0.0000 6626.9094 4415.1209 19679.8334 302.4078 15264.7125 19722.9499 302.7775 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 2894.0691 3154.9677 3162.4769 322.8867 -38.6615 -867.2663 0.0000 6618.0323 4434.5790 19681.0840 303.7405 15246.5050 19725.0671 302.4166 LDB: ============= START OF LOAD BALANCING ============== 1235.22 LDB: ============== END OF LOAD BALANCING =============== 1235.22 LDB: =============== DONE WITH MIGRATION ================ 1235.22 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 2840.3956 3117.2555 3125.8690 348.1847 -36.9922 -812.4876 0.0000 6622.8257 4449.5518 19654.6025 304.7661 15205.0507 19697.7059 303.9884 LDB: ============= START OF LOAD BALANCING ============== 1236.55 LDB: ============== END OF LOAD BALANCING =============== 1236.55 LDB: =============== DONE WITH MIGRATION ================ 1236.55 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 2895.2487 3121.5925 3129.5269 310.0351 -37.5429 -819.1777 0.0000 6627.6652 4403.7620 19631.1098 301.6298 15227.3477 19676.3813 302.0977 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 2812.2944 3147.8282 3095.9408 333.8318 -38.3385 -784.7538 0.0000 6632.6449 4404.3462 19603.7940 301.6698 15199.4477 19646.3145 300.8061 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 2836.2108 3125.0388 3152.1099 333.7289 -39.4429 -818.3823 0.0000 6635.8135 4404.6511 19629.7277 301.6907 15225.0766 19667.6362 300.7903 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 2850.8143 3115.9159 3124.0336 318.0030 -39.9354 -790.7284 0.0000 6635.3954 4392.8320 19606.3303 300.8811 15213.4983 19646.4917 301.3409 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 2804.4456 3195.3201 3169.0159 318.8586 -38.5013 -855.6138 0.0000 6615.1801 4301.4462 19510.1514 294.6218 15208.7052 19552.0354 298.5513 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 2798.5513 3143.0958 3144.3548 332.5735 -39.0939 -797.7011 0.0000 6619.5182 4347.1623 19548.4609 297.7530 15201.2986 19582.6157 299.0809 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: 1236.88, 0.0133524/step Wall: 1244.43, 0.0134343/step, 0.421686 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 2810.9056 3154.0272 3125.4803 306.5989 -39.9557 -778.7347 0.0000 6634.7944 4350.3960 19563.5121 297.9745 15213.1160 19602.6420 298.9710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE adk-step2.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 2800.6839 3120.5561 3111.5744 329.7412 -39.1851 -792.0170 0.0000 6647.1587 4383.0340 19561.5463 300.2100 15178.5122 19601.4234 300.2090 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 2850.8465 3066.3657 3153.8700 315.1717 -35.6010 -842.9420 0.0000 6637.1033 4396.2907 19541.1049 301.1180 15144.8142 19581.3094 298.1319 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 2829.7117 3087.4177 3136.1373 297.6143 -37.2958 -818.0933 0.0000 6627.3891 4395.9743 19518.8553 301.0964 15122.8810 19560.0425 298.7237 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 2906.0738 3162.0038 3106.1902 324.2792 -38.7223 -870.4203 0.0000 6639.1247 4308.2445 19536.7738 295.0874 15228.5293 19580.1575 298.0014 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 2802.9496 3128.5294 3092.2543 328.6572 -38.5431 -802.6536 0.0000 6625.6477 4299.8549 19436.6965 294.5128 15136.8416 19475.7061 296.5159 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 2845.8960 3118.0338 3178.5028 316.3918 -38.5076 -837.9479 0.0000 6626.5728 4313.7182 19522.6600 295.4623 15208.9418 19563.0397 297.8264 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 2778.3431 3081.5471 3167.5627 330.2887 -37.3744 -808.6404 0.0000 6622.2950 4400.6721 19534.6938 301.4181 15134.0216 19572.9509 298.4858 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 2808.3336 3129.7125 3160.5872 320.9871 -38.8068 -834.7436 0.0000 6630.9044 4350.8353 19527.8095 298.0046 15176.9743 19571.0213 299.6327 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 2815.0286 3140.8612 3105.4268 306.8610 -38.9772 -775.9379 0.0000 6638.3770 4359.4278 19551.0673 298.5931 15191.6395 19586.6505 298.6289 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: 1250.23, 0.0133517/step Wall: 1257.87, 0.0134323/step, 0.417893 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 2768.3562 3082.5600 3138.8683 301.2698 -38.3540 -746.7193 0.0000 6638.1319 4404.2372 19548.3500 301.6623 15144.1128 19584.0809 298.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE adk-step2.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 2852.6612 3165.5482 3121.0822 330.9350 -38.4049 -806.4059 0.0000 6617.9803 4391.6937 19635.0898 300.8032 15243.3961 19671.7704 299.7865 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 2863.8430 3111.7804 3125.8354 334.9497 -38.4456 -862.9471 0.0000 6624.9253 4394.2437 19554.1848 300.9778 15159.9411 19593.7554 298.3304 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 2831.9656 3104.3528 3191.9882 307.6858 -39.4720 -823.5212 0.0000 6643.7463 4373.6632 19590.4088 299.5682 15216.7456 19626.3009 299.1127 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 2879.6210 3132.3862 3118.6314 308.6819 -39.9532 -800.9172 0.0000 6648.2780 4367.6524 19614.3805 299.1565 15246.7281 19650.5920 299.3838 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 2834.9220 3164.0428 3167.2450 306.5921 -40.4412 -826.2772 0.0000 6654.5459 4400.7794 19661.4089 301.4255 15260.6295 19698.9936 301.2350 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 2880.6303 3081.7868 3131.3119 331.8224 -39.7450 -810.6844 0.0000 6643.7705 4339.9099 19558.8025 297.2563 15218.8926 19596.5892 299.0750 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 2862.5490 3125.9903 3113.0826 304.4991 -39.8114 -768.6139 0.0000 6627.9083 4367.8666 19593.4707 299.1712 15225.6041 19632.7974 299.7969 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 2814.4643 3179.4422 3111.1218 313.6350 -40.1730 -821.1766 0.0000 6630.2512 4398.0833 19585.6482 301.2408 15187.5650 19623.1292 301.1692 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 2832.6364 3124.7029 3108.2843 315.2640 -39.8626 -820.5473 0.0000 6639.4990 4431.3623 19591.3391 303.5202 15159.9768 19631.6696 301.1133 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: 1263.49, 0.0132533/step Wall: 1271.2, 0.0133332/step, 0.411107 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 2844.3353 3138.8156 3113.6180 297.0130 -38.3049 -800.4200 0.0000 6653.3114 4418.9551 19627.3236 302.6704 15208.3685 19670.9705 299.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE adk-step2.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 2847.5485 3134.9842 3136.2692 303.6659 -39.1299 -805.0475 0.0000 6645.6722 4368.9849 19592.9475 299.2477 15223.9626 19629.7484 301.6454 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 2878.6182 3118.5900 3100.2893 298.4800 -38.9524 -777.7841 0.0000 6638.3922 4391.7741 19609.4074 300.8087 15217.6332 19644.5687 301.8139 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 2821.2081 3115.1825 3132.1015 320.3673 -38.8311 -806.2847 0.0000 6638.4192 4404.7094 19586.8723 301.6947 15182.1629 19626.5019 301.1680 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 2843.7326 3081.5460 3119.8886 336.3321 -39.3027 -761.4916 0.0000 6663.5192 4300.7341 19544.9582 294.5730 15244.2242 19578.3767 298.8946 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 2816.7560 3114.1262 3159.3117 328.3133 -40.1578 -880.1194 0.0000 6666.2103 4371.7641 19536.2044 299.4381 15164.4403 19580.3159 297.1764 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 2822.4512 3111.2496 3120.9909 345.7123 -39.9412 -832.1246 0.0000 6638.4705 4372.2998 19539.1085 299.4748 15166.8086 19583.6242 297.4238 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 2866.3569 3113.2060 3139.2140 318.8946 -39.8032 -814.4757 0.0000 6630.1014 4306.1367 19519.6307 294.9430 15213.4940 19554.0594 297.9260 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 2855.1526 3074.8366 3150.6067 301.8961 -38.6073 -838.1381 0.0000 6641.1306 4418.9888 19565.8660 302.6727 15146.8772 19605.4638 299.1352 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 2894.8422 3114.2914 3130.2455 319.2949 -37.7744 -782.6800 0.0000 6652.1138 4317.5913 19607.9247 295.7276 15290.3334 19643.5808 299.9070 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: 1276.72, 0.0132325/step Wall: 1284.51, 0.0133119/step, 0.406753 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 2869.2555 3082.9721 3133.9909 314.7205 -38.7690 -792.6101 0.0000 6660.7568 4364.4725 19594.7891 298.9387 15230.3166 19634.1655 301.1356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE adk-step2.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 2834.6803 3061.2659 3115.5453 304.4737 -39.6448 -793.0521 0.0000 6660.8944 4380.7773 19524.9401 300.0555 15144.1628 19564.4819 298.3628 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 2885.4431 3116.8355 3140.4389 316.5374 -40.1463 -839.0231 0.0000 6652.9342 4353.7452 19586.7649 298.2039 15233.0197 19622.5154 300.4177 LDB: ============= START OF LOAD BALANCING ============== 1288.54 LDB: ============== END OF LOAD BALANCING =============== 1288.54 LDB: =============== DONE WITH MIGRATION ================ 1288.54 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 2848.5895 3109.7463 3112.3958 322.6759 -40.6215 -792.5183 0.0000 6653.8491 4437.8889 19652.0056 303.9672 15214.1168 19693.9240 299.9534 LDB: ============= START OF LOAD BALANCING ============== 1289.83 LDB: ============== END OF LOAD BALANCING =============== 1289.83 LDB: =============== DONE WITH MIGRATION ================ 1289.83 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 2847.3064 3176.5662 3119.6828 320.9367 -41.1013 -794.4450 0.0000 6644.4140 4414.6077 19687.9674 302.3726 15273.3598 19726.1998 302.5694 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 2823.1071 3158.9252 3112.3948 314.5436 -39.7138 -805.4154 0.0000 6628.3552 4371.4141 19563.6108 299.4141 15192.1967 19608.5066 301.9176 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 2836.6825 3155.0457 3101.9279 312.1691 -41.3493 -815.9073 0.0000 6635.8370 4348.5835 19532.9892 297.8504 15184.4057 19577.2499 299.0254 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 2814.8534 3145.4283 3148.1507 310.5871 -39.8896 -816.2537 0.0000 6614.6024 4435.5201 19612.9987 303.8050 15177.4786 19654.0715 300.1712 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 2843.3471 3094.5744 3165.9916 333.5946 -39.8029 -819.5200 0.0000 6629.1456 4382.6448 19589.9751 300.1834 15207.3304 19630.2853 299.2443 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 2836.6532 3100.4520 3118.3654 345.6572 -39.8280 -788.6873 0.0000 6640.0292 4397.5132 19610.1548 301.2018 15212.6416 19652.2326 299.8879 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: 1289.78, 0.013058/step Wall: 1297.65, 0.013135/step, 0.397699 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 2822.6307 3132.5780 3115.9667 314.9749 -40.1718 -806.1606 0.0000 6642.4669 4386.8923 19569.1770 300.4743 15182.2847 19615.5379 301.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE adk-step2.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 2823.3776 3160.9979 3123.9088 330.4051 -40.2391 -790.5627 0.0000 6651.2610 4293.4708 19552.6193 294.0755 15259.1485 19592.6661 298.6927 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 2852.6032 3098.3233 3135.1476 311.4901 -38.4643 -810.3170 0.0000 6647.2308 4357.2454 19553.2592 298.4437 15196.0138 19592.5537 297.8835 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 2777.7917 3084.9050 3126.5064 315.1704 -39.0318 -789.1954 0.0000 6650.1514 4428.7392 19555.0368 303.3405 15126.2976 19591.8312 300.2326 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 2839.2384 3075.5682 3163.4239 319.9469 -40.3174 -793.0591 0.0000 6649.9637 4303.5196 19518.2842 294.7638 15214.7646 19560.9479 298.4273 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 2804.4312 3134.8223 3121.8459 327.2311 -41.4001 -813.4994 0.0000 6644.7933 4308.5647 19486.7890 295.1093 15178.2243 19526.8632 296.3103 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 2816.6645 3153.0576 3111.7455 308.6807 -41.5258 -794.5904 0.0000 6642.8027 4372.7401 19569.5749 299.5050 15196.8349 19607.9528 299.2450 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 2825.8647 3094.4148 3120.6981 334.0173 -40.1945 -839.5181 0.0000 6646.1319 4401.4357 19542.8499 301.4704 15141.4142 19588.1142 299.8328 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 2794.3564 3099.6926 3109.9122 312.7773 -41.9766 -794.2057 0.0000 6643.8480 4385.5178 19509.9220 300.3801 15124.4043 19551.4114 298.3873 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 2836.8227 3093.3234 3117.6755 337.6697 -40.8542 -807.6438 0.0000 6655.0162 4315.4897 19507.4992 295.5837 15192.0095 19540.7678 297.7714 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: 1302.85, 0.0130734/step Wall: 1310.8, 0.0131526/step, 0.394578 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 2837.7554 3129.1803 3122.3096 318.9634 -41.5412 -848.6407 0.0000 6667.5765 4321.7211 19507.3243 296.0105 15185.6032 19545.0815 296.6282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE adk-step2.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 2826.1331 3125.9361 3139.9426 306.6796 -42.4423 -835.4545 0.0000 6667.0597 4379.8092 19567.6634 299.9891 15187.8542 19609.7975 298.3940 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 2887.5985 3091.5362 3095.2663 298.9262 -40.0237 -837.2946 0.0000 6649.9849 4394.9837 19540.9776 301.0285 15145.9939 19579.0780 298.7013 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 2838.3758 3099.8632 3105.3137 317.9667 -39.6655 -839.0403 0.0000 6645.8129 4382.4332 19511.0597 300.1689 15128.6265 19549.0839 297.9068 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 2826.0822 3072.9715 3118.7223 318.5432 -39.7222 -828.0919 0.0000 6640.5500 4382.9270 19491.9821 300.2027 15109.0551 19533.8350 297.1936 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 2846.0945 3082.0050 3097.0029 305.7424 -40.8174 -811.1380 0.0000 6637.0752 4316.7989 19432.7635 295.6733 15115.9646 19468.7754 296.1309 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 2804.3898 3039.0201 3124.5599 320.8925 -40.6037 -764.0329 0.0000 6626.8318 4280.4642 19391.5218 293.1846 15111.0576 19429.0700 293.7745 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 2869.6476 3076.6215 3137.6060 317.9467 -36.9215 -855.9286 0.0000 6633.6957 4337.1408 19479.8081 297.0666 15142.6673 19519.5341 294.7854 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 2819.2066 3156.8838 3121.0489 305.0990 -37.9220 -798.3672 0.0000 6628.1717 4299.8504 19493.9712 294.5125 15194.1208 19530.0016 297.0229 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 2853.6490 3091.4420 3105.6301 309.1032 -37.8653 -838.7660 0.0000 6621.6231 4367.7343 19472.5505 299.1621 15104.8161 19515.7600 296.0840 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: 1316.09, 0.0132369/step Wall: 1324.12, 0.013318/step, 0.395839 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 2917.2987 3144.5116 3142.4621 331.0239 -40.2108 -877.0222 0.0000 6595.7559 4313.4805 19527.2998 295.4460 15213.8193 19562.2166 297.1205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE adk-step2.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 2875.7365 3085.1878 3139.7176 320.2998 -39.8549 -749.0190 0.0000 6599.4951 4334.3539 19565.9168 296.8757 15231.5630 19605.4190 299.6299 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 2760.6397 3117.9622 3135.8457 332.1628 -39.8271 -820.2564 0.0000 6622.6189 4396.2885 19505.4343 301.1179 15109.1458 19544.3333 297.5363 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 2805.4254 3092.2962 3114.5976 320.0907 -37.9162 -825.7961 0.0000 6612.4958 4358.7650 19439.9584 298.5478 15081.1934 19485.2735 295.3605 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 2781.7574 3069.7169 3146.2995 331.6232 -37.9739 -778.0824 0.0000 6619.9083 4347.4315 19480.6804 297.7715 15133.2489 19520.1438 296.4978 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 2829.9586 3140.6429 3118.4505 325.8580 -39.2917 -818.5418 0.0000 6624.3184 4284.2413 19465.6360 293.4433 15181.3948 19502.3099 297.7426 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 2898.9546 3171.6919 3109.8800 309.2681 -38.0664 -865.7011 0.0000 6638.4547 4321.5004 19545.9821 295.9954 15224.4817 19585.2312 298.3213 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 2886.3985 3098.0449 3087.5727 325.1991 -37.3909 -842.1245 0.0000 6644.0579 4411.8593 19573.6170 302.1844 15161.7576 19612.4012 300.2332 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 2837.3299 3106.2608 3103.9520 305.7660 -37.6000 -817.7687 0.0000 6638.2190 4394.5450 19530.7041 300.9985 15136.1591 19574.7634 298.5342 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 2805.5629 3097.2634 3134.7307 329.3744 -38.4672 -811.1619 0.0000 6657.6213 4382.8542 19557.7777 300.1977 15174.9235 19595.9111 296.5999 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: 1329.64, 0.0135512/step Wall: 1337.75, 0.0136346/step, 0.401463 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 2815.4074 3161.5942 3100.1759 334.9629 -38.4214 -840.3808 0.0000 6660.0079 4392.6415 19585.9876 300.8681 15193.3461 19627.5683 299.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE adk-step2.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 2902.8865 3108.8311 3135.6598 310.3501 -38.8310 -841.7860 0.0000 6672.7015 4416.8616 19666.6738 302.5270 15249.8122 19708.2859 300.8037 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 2856.2103 3118.9982 3087.8441 325.4024 -38.3146 -834.3804 0.0000 6661.8071 4426.4136 19603.9807 303.1813 15177.5671 19647.5458 301.2173 LDB: ============= START OF LOAD BALANCING ============== 1341.84 LDB: ============== END OF LOAD BALANCING =============== 1341.84 LDB: =============== DONE WITH MIGRATION ================ 1341.84 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 2847.4777 3112.5890 3114.3570 311.4026 -39.6979 -798.7617 0.0000 6660.6410 4375.8234 19583.8310 299.7161 15208.0077 19622.8998 300.9897 LDB: ============= START OF LOAD BALANCING ============== 1343.19 LDB: ============== END OF LOAD BALANCING =============== 1343.19 LDB: =============== DONE WITH MIGRATION ================ 1343.19 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 2847.2895 3087.8051 3122.8060 314.8481 -38.8438 -805.0196 0.0000 6660.1495 4401.9602 19590.9949 301.5063 15189.0348 19632.6967 299.0437 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 2896.7838 3139.1198 3113.0185 318.0797 -38.8942 -806.1826 0.0000 6642.4424 4277.8934 19542.2608 293.0086 15264.3674 19577.1956 298.6520 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 2826.3795 3083.5345 3125.9211 320.1840 -38.8747 -800.9071 0.0000 6645.4281 4332.7864 19494.4518 296.7684 15161.6654 19530.9344 297.2949 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 2855.8205 3053.9942 3114.8457 325.7333 -38.5158 -770.2830 0.0000 6637.0274 4348.7486 19527.3709 297.8617 15178.6223 19562.6401 295.8684 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 2865.0282 3068.9953 3122.7154 328.6156 -38.7432 -863.6785 0.0000 6658.5416 4365.9315 19507.4060 299.0386 15141.4744 19548.0744 298.2636 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 2768.2418 3164.0953 3111.9065 319.9981 -38.0191 -835.8019 0.0000 6660.7044 4388.6903 19539.8154 300.5974 15151.1251 19580.7809 296.9481 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: 1343.21, 0.0135732/step Wall: 1351.41, 0.0136565/step, 0.398314 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 2826.2831 3099.6349 3117.3164 323.6257 -39.6716 -783.3733 0.0000 6655.8282 4348.4085 19548.0520 297.8384 15199.6435 19592.9434 298.3696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE adk-step2.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 2851.9016 3137.6379 3094.3939 318.8327 -39.1846 -823.9221 0.0000 6659.5296 4360.6077 19559.7967 298.6740 15199.1890 19598.4907 299.1328 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 2900.3573 3076.2471 3124.7760 333.8502 -39.0163 -816.5393 0.0000 6649.8174 4302.0252 19531.5175 294.6614 15229.4924 19567.3064 299.0219 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 2864.1045 3136.0511 3145.7190 334.9561 -39.5907 -854.0636 0.0000 6628.0628 4358.8092 19574.0484 298.5508 15215.2393 19611.1649 298.2411 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 2846.7009 3186.5470 3105.2958 314.9197 -39.5084 -860.5097 0.0000 6620.5052 4385.3955 19559.3460 300.3718 15173.9506 19603.1462 299.7153 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 2911.7080 3139.7398 3116.3261 320.4557 -40.4105 -801.8361 0.0000 6628.0664 4348.5810 19622.6304 297.8502 15274.0494 19660.6694 299.8235 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 2838.5749 3192.9341 3127.3522 317.9762 -40.1125 -782.4210 0.0000 6628.2744 4412.0699 19694.6482 302.1988 15282.5782 19734.4207 301.3427 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 2861.4531 3079.4369 3131.1127 313.2174 -39.9452 -784.4743 0.0000 6647.9749 4456.9350 19665.7106 305.2718 15208.7756 19705.0128 302.9249 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 2812.6830 3182.6927 3125.3756 319.0338 -40.4883 -798.0444 0.0000 6639.9652 4443.7296 19684.9473 304.3673 15241.2177 19722.3737 303.1977 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 2811.9330 3113.9921 3145.8025 338.2557 -40.0880 -764.1594 0.0000 6643.7123 4411.4381 19660.8863 302.1555 15249.4482 19699.0646 302.1006 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: 1356.76, 0.0135495/step Wall: 1365.04, 0.0136314/step, 0.393796 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 2891.3112 3176.1419 3113.8278 319.3335 -40.2015 -827.2681 0.0000 6639.6298 4400.4035 19673.1782 301.3997 15272.7747 19717.3633 302.8479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE adk-step2.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 2794.8645 3102.1872 3117.6212 327.5749 -39.0229 -817.2017 0.0000 6657.8715 4435.4137 19579.3084 303.7977 15143.8947 19619.0048 301.8148 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 2822.7522 3108.4753 3110.1618 334.1441 -39.6776 -786.3392 0.0000 6652.9898 4385.8110 19588.3174 300.4002 15202.5064 19627.5087 300.5052 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 2847.3934 3164.6172 3086.2079 332.9767 -39.0661 -864.0509 0.0000 6669.9883 4393.5292 19591.5957 300.9289 15198.0665 19627.9251 301.0107 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 2800.6234 3222.5845 3117.5564 329.7114 -40.0656 -834.5916 0.0000 6688.0400 4383.6703 19667.5288 300.2536 15283.8585 19708.8483 301.5145 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 2899.4959 3206.5530 3126.9315 315.7257 -39.9619 -831.4740 0.0000 6673.1802 4330.5233 19680.9736 296.6134 15350.4503 19715.2146 302.8215 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 2850.6005 3202.6657 3126.6379 336.4529 -40.3190 -850.5981 0.0000 6644.5274 4392.2358 19662.2031 300.8403 15269.9673 19701.4760 301.6557 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 2828.8329 3100.2912 3131.9185 322.4263 -39.2284 -838.0682 0.0000 6632.2802 4470.0550 19608.5075 306.1704 15138.4525 19649.0190 303.8944 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 2800.2661 3160.1175 3110.9876 315.0192 -40.5215 -799.6841 0.0000 6622.9660 4339.2636 19508.4143 297.2120 15169.1508 19545.2793 299.3565 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 2862.5605 3050.0092 3125.3338 340.7810 -39.5212 -838.4965 0.0000 6633.2993 4307.1638 19441.1299 295.0134 15133.9661 19483.6455 296.3982 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: 1370.22, 0.0134558/step Wall: 1378.57, 0.0135357/step, 0.387271 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 2810.2430 3071.6655 3109.7257 313.4385 -40.3432 -818.8532 0.0000 6641.5778 4369.6300 19457.0841 299.2919 15087.4541 19497.8119 295.7076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE adk-step2.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 2828.1722 3124.7590 3114.8490 323.0854 -38.8962 -823.7444 0.0000 6638.5900 4275.7116 19442.5266 292.8591 15166.8151 19481.2070 295.7424 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 2838.6461 3100.9656 3116.5085 323.9052 -39.3366 -816.1239 0.0000 6642.5444 4303.2783 19470.3875 294.7473 15167.1092 19505.8406 296.8914 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 2862.0971 3176.8794 3078.8411 330.3054 -41.9923 -879.5538 0.0000 6642.9184 4373.0647 19542.5600 299.5272 15169.4952 19584.1177 297.2416 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 2853.2718 3105.2237 3097.6630 327.3605 -40.4780 -803.4718 0.0000 6647.7244 4421.1052 19608.3987 302.8177 15187.2935 19646.1521 299.0355 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 2797.2672 3120.6884 3119.0746 315.8532 -38.2641 -790.3194 0.0000 6653.4981 4439.8433 19617.6413 304.1011 15177.7980 19655.9458 302.5021 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 2816.5347 3110.0841 3110.3041 322.9736 -38.5493 -818.4791 0.0000 6638.2829 4373.2740 19514.4252 299.5415 15141.1512 19550.7652 299.6089 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 2862.2399 3086.5125 3118.6818 334.0954 -40.4824 -874.7498 0.0000 6669.5876 4339.4115 19495.2964 297.2222 15155.8849 19534.9515 297.3033 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 2841.8381 3146.9219 3098.4313 329.5726 -40.4776 -866.3580 0.0000 6657.8625 4343.2886 19511.0794 297.4877 15167.7908 19552.0274 296.8588 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 2834.4015 3142.4436 3102.7856 323.6877 -40.5713 -820.4901 0.0000 6633.6399 4335.8451 19511.7419 296.9779 15175.8969 19550.8069 298.6566 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: 1384.36, 0.0141462/step Wall: 1392.81, 0.0142337/step, 0.403288 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 2827.3634 3132.3086 3119.2480 333.5528 -39.9831 -887.4938 0.0000 6636.8773 4380.1313 19502.0044 300.0112 15121.8732 19541.7165 298.2575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE adk-step2.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 2818.1978 3142.0681 3102.2916 326.4499 -39.5520 -815.4400 0.0000 6650.3243 4305.3384 19489.6779 294.8884 15184.3395 19522.0994 298.3364 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 2899.3747 3185.6739 3093.5351 314.4723 -38.9977 -865.7655 0.0000 6634.8729 4362.3032 19585.4689 298.7901 15223.1657 19625.7637 299.3176 LDB: ============= START OF LOAD BALANCING ============== 1397.07 LDB: ============== END OF LOAD BALANCING =============== 1397.07 LDB: =============== DONE WITH MIGRATION ================ 1397.07 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 2790.6356 3199.4986 3137.9266 321.9724 -40.4733 -867.2015 0.0000 6664.1559 4345.9866 19552.5009 297.6725 15206.5143 19592.3640 299.7244 LDB: ============= START OF LOAD BALANCING ============== 1398.44 LDB: ============== END OF LOAD BALANCING =============== 1398.44 LDB: =============== DONE WITH MIGRATION ================ 1398.44 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 2853.4369 3134.0110 3145.8233 306.2339 -40.5158 -831.0608 0.0000 6661.2122 4273.5850 19502.7258 292.7135 15229.1408 19539.0414 298.4098 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 2857.8978 3160.6292 3101.7779 306.7484 -40.5478 -812.6239 0.0000 6657.9979 4241.2375 19473.1170 290.4979 15231.8795 19510.2896 295.3009 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 2817.7637 3116.2311 3108.8167 320.3280 -41.4711 -816.7004 0.0000 6647.7930 4343.8083 19496.5694 297.5233 15152.7611 19533.4441 297.8083 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 2810.4658 3108.5540 3138.0895 336.4806 -41.5433 -802.5915 0.0000 6639.8829 4282.8953 19472.2333 293.3512 15189.3380 19506.3610 298.1374 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 2827.6102 3061.7257 3132.1481 317.2784 -41.0708 -805.7273 0.0000 6629.9969 4382.7749 19504.7362 300.1923 15121.9612 19539.8035 297.7613 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 2855.8951 3107.0347 3131.9389 332.1938 -39.8933 -808.0624 0.0000 6618.7681 4282.0164 19479.8912 293.2910 15197.8748 19511.9724 296.0333 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: 1397.87, 0.0135055/step Wall: 1406.4, 0.0135883/step, 0.381227 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 2864.4891 3146.3942 3118.0473 351.1099 -39.8741 -841.3257 0.0000 6622.5513 4241.2749 19462.6669 290.5004 15221.3920 19500.4887 295.8140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE adk-step2.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 2831.2977 3130.7257 3114.8421 313.8131 -39.6431 -828.3091 0.0000 6621.3684 4286.4335 19430.5284 293.5935 15144.0948 19469.0029 296.5628 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 2840.3453 3194.6987 3103.9978 311.8874 -41.6647 -856.6033 0.0000 6637.7809 4261.8249 19452.2670 291.9080 15190.4421 19492.4760 295.9685 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 2803.0351 3100.3117 3133.4311 304.2878 -39.6828 -776.6355 0.0000 6626.1621 4267.4784 19418.3879 292.2952 15150.9095 19455.3882 295.0010 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 2817.5104 3099.7625 3134.6214 315.0301 -40.1479 -783.2132 0.0000 6647.2698 4269.2923 19460.1255 292.4194 15190.8332 19494.4817 295.7178 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 2833.9032 3067.1894 3124.0186 327.2817 -40.1771 -835.7018 0.0000 6649.0919 4274.2148 19399.8205 292.7566 15125.6058 19433.8602 295.5941 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 2853.4132 3150.1004 3103.2104 316.5625 -38.9315 -861.2226 0.0000 6636.9316 4261.0280 19421.0920 291.8534 15160.0640 19461.5597 294.4391 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 2812.7261 3119.3806 3107.6442 333.2572 -39.3329 -812.1959 0.0000 6628.6025 4294.7905 19444.8723 294.1659 15150.0818 19483.0620 296.3568 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 2849.0323 3128.1751 3093.5624 327.4699 -41.2297 -796.0013 0.0000 6627.0801 4318.2884 19506.3772 295.7754 15188.0888 19540.7732 297.8735 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 2817.9727 3118.1718 3135.2679 343.8006 -39.1500 -840.3030 0.0000 6626.7421 4365.2620 19527.7641 298.9928 15162.5020 19576.0032 298.0373 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: 1411.41, 0.0135415/step Wall: 1420.01, 0.0136182/step, 0.378283 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 2846.1531 3081.4614 3084.3409 305.9934 -39.3980 -785.9777 0.0000 6625.0777 4381.7279 19499.3786 300.1206 15117.6507 19541.4635 298.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE adk-step2.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 2819.4162 3122.9500 3122.3149 321.5995 -39.3021 -794.7517 0.0000 6623.5415 4327.1296 19502.8978 296.3809 15175.7682 19539.7419 296.0082 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 2770.5568 3139.6729 3089.0839 316.7781 -39.5045 -785.0382 0.0000 6626.0813 4352.3341 19469.9643 298.1073 15117.6301 19507.3713 296.4264 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 2828.4273 3082.4691 3107.0727 313.8655 -39.5176 -754.0157 0.0000 6621.3825 4265.6249 19425.3087 292.1682 15159.6839 19459.5577 295.5309 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 2851.6544 3105.9146 3102.9544 331.2832 -38.2132 -886.7345 0.0000 6635.6730 4410.1967 19512.7286 302.0705 15102.5318 19556.8745 295.0389 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 2785.4683 3156.9513 3120.8852 320.8489 -39.6660 -792.7245 0.0000 6641.4806 4337.0645 19530.3083 297.0614 15193.2438 19566.9205 297.8021 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 2814.3385 3135.8404 3109.2214 315.9073 -38.8985 -832.9851 0.0000 6640.8961 4353.2484 19497.5686 298.1699 15144.3202 19537.3687 298.1075 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 2814.9979 3158.0022 3119.4869 314.0791 -39.3208 -801.6413 0.0000 6651.2711 4326.2341 19543.1091 296.3196 15216.8750 19581.5453 297.8911 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 2824.0059 3137.6780 3090.7646 311.0963 -39.7054 -801.8366 0.0000 6641.4439 4334.0291 19497.4757 296.8535 15163.4466 19538.2333 297.5012 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 2757.3518 3119.4480 3126.7507 330.3914 -38.4658 -817.4872 0.0000 6637.4836 4343.2162 19458.6887 297.4828 15115.4725 19495.1968 298.4632 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: 1425.42, 0.0140095/step Wall: 1434.11, 0.0140952/step, 0.387618 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 2772.1411 3101.7285 3097.8010 330.5385 -39.1510 -790.6391 0.0000 6644.7287 4440.6317 19557.7795 304.1551 15117.1478 19591.4214 298.2015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE adk-step2.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 2775.5520 3138.3651 3100.7121 332.0503 -38.1465 -781.4547 0.0000 6636.6857 4375.1604 19538.9242 299.6707 15163.7638 19575.5478 298.8223 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 2853.3189 3163.6999 3084.8548 325.2578 -36.8719 -828.2015 0.0000 6638.8133 4342.6561 19543.5275 297.4444 15200.8714 19583.3444 299.0298 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 2804.4845 3146.6207 3084.5733 316.5167 -37.7757 -816.9749 0.0000 6630.2101 4314.3719 19442.0267 295.5071 15127.6548 19483.6281 297.2548 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 2843.2187 3165.3529 3113.2730 317.6170 -38.6929 -883.9450 0.0000 6654.5259 4279.7083 19451.0579 293.1329 15171.3496 19490.7176 296.1646 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 2810.1227 3186.7672 3077.5007 310.0904 -39.6439 -875.1861 0.0000 6647.8017 4271.2581 19388.7108 292.5541 15117.4527 19432.1057 295.5640 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 2805.6805 3147.9516 3090.6080 314.8864 -40.1539 -807.6730 0.0000 6633.9854 4253.8350 19399.1199 291.3607 15145.2849 19436.4127 293.1510 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 2833.0402 3070.1075 3128.5154 293.8984 -39.8809 -875.2750 0.0000 6639.1686 4293.2925 19342.8666 294.0633 15049.5742 19382.8157 292.9944 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 2804.0780 3060.4928 3109.8106 321.7117 -38.7894 -825.0408 0.0000 6629.6611 4250.0059 19311.9299 291.0984 15061.9240 19346.5972 291.0199 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 2804.0313 3029.0049 3104.6059 326.1495 -39.9302 -852.2911 0.0000 6648.0311 4348.2626 19367.8638 297.8284 15019.6013 19409.8288 294.0701 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: 1439.04, 0.0136213/step Wall: 1447.82, 0.0137053/step, 0.373089 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 2819.8725 3083.5996 3097.2712 313.8505 -38.1235 -789.5415 0.0000 6647.2297 4274.8075 19408.9661 292.7972 15134.1585 19448.5109 294.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE adk-step2.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 2844.0325 3102.7922 3103.7277 337.8193 -40.0329 -809.0399 0.0000 6654.0028 4273.7073 19467.0091 292.7218 15193.3017 19503.8910 293.4872 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 2795.4172 3110.9217 3089.9238 321.9909 -37.4555 -795.7520 0.0000 6662.2489 4393.5401 19540.8352 300.9296 15147.2951 19580.1683 297.0487 LDB: ============= START OF LOAD BALANCING ============== 1452 LDB: ============== END OF LOAD BALANCING =============== 1452 LDB: =============== DONE WITH MIGRATION ================ 1452 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 2856.2829 3122.5229 3137.2694 327.0275 -37.3261 -847.3181 0.0000 6660.6552 4381.8166 19600.9303 300.1266 15219.1137 19632.6665 298.5609 LDB: ============= START OF LOAD BALANCING ============== 1453.34 LDB: ============== END OF LOAD BALANCING =============== 1453.34 LDB: =============== DONE WITH MIGRATION ================ 1453.34 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 2885.2957 3123.8981 3119.9354 316.0593 -38.1366 -775.5068 0.0000 6634.5715 4339.6234 19605.7400 297.2367 15266.1167 19640.4117 300.4894 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 2845.8154 3116.1626 3144.4846 336.3790 -39.3668 -802.5694 0.0000 6633.3989 4390.1312 19624.4355 300.6961 15234.3042 19659.5194 301.8483 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 2899.9294 3157.0323 3105.0234 322.4973 -38.8673 -845.5071 0.0000 6629.9573 4300.0670 19530.1323 294.5273 15230.0653 19569.2497 299.4304 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 2819.5862 3096.2038 3104.9172 312.3653 -38.6489 -818.7275 0.0000 6622.2137 4440.5752 19538.4849 304.1512 15097.9097 19587.3808 299.2768 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 2839.8885 3096.4902 3106.4881 314.9521 -38.6232 -824.1197 0.0000 6651.5576 4266.8702 19413.5038 292.2535 15146.6336 19451.4272 296.2254 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 2859.4125 3051.2702 3099.5486 312.9811 -38.2845 -827.1978 0.0000 6642.0016 4349.0031 19448.7349 297.8791 15099.7318 19486.2826 295.3258 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: 1452.46, 0.0134147/step Wall: 1461.31, 0.013495/step, 0.363617 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 2777.4562 3075.2202 3107.1745 306.5227 -39.0914 -803.4776 0.0000 6642.4354 4391.7202 19457.9602 300.8050 15066.2400 19498.9223 296.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE adk-step2.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 2801.0572 3100.6927 3091.4134 313.1085 -37.9075 -824.6703 0.0000 6655.4106 4351.9529 19451.0574 298.0812 15099.1045 19490.7687 296.2530 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 2802.3000 3084.4340 3127.3012 334.9984 -38.0276 -814.4666 0.0000 6645.9554 4360.4605 19502.9552 298.6639 15142.4947 19543.2788 295.8121 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 2812.6173 3165.6114 3116.4878 307.3492 -39.5671 -815.0077 0.0000 6640.9119 4337.8284 19526.2313 297.1137 15188.4029 19563.6539 297.7848 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 2796.9147 3091.0403 3081.7342 321.8876 -40.1873 -795.8873 0.0000 6638.4008 4404.3848 19498.2878 301.6724 15093.9030 19538.2303 298.5882 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 2888.9736 3081.1607 3099.0512 322.4691 -38.5701 -846.1561 0.0000 6645.8440 4352.1749 19504.9473 298.0964 15152.7724 19541.6269 299.3898 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 2815.0355 3123.1486 3126.5390 322.9475 -39.0584 -836.9053 0.0000 6647.4579 4373.9462 19533.1110 299.5876 15159.1648 19568.4424 299.3318 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 2802.7325 3062.7241 3123.3278 331.4012 -39.3804 -814.8362 0.0000 6645.3893 4437.0974 19548.4556 303.9130 15111.3582 19585.4436 299.8476 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 2838.5245 3081.4029 3121.3734 324.6760 -40.1868 -823.8752 0.0000 6638.8140 4424.6745 19565.4033 303.0621 15140.7289 19609.4149 298.9434 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 2829.7655 3116.9756 3151.5415 318.4971 -39.2193 -812.3834 0.0000 6639.2683 4343.8640 19548.3094 297.5271 15204.4454 19588.1027 300.0077 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: 1466.02, 0.0135603/step Wall: 1474.95, 0.0136407/step, 0.363753 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 2856.8789 3067.6739 3109.4155 320.5372 -39.7380 -781.5653 0.0000 6633.3857 4378.1382 19544.7261 299.8747 15166.5879 19587.2450 299.4764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE adk-step2.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 2816.8018 3202.4279 3117.6771 338.8639 -40.0982 -779.7627 0.0000 6629.3535 4303.0373 19588.3006 294.7308 15285.2633 19623.7832 298.1712 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 2872.5303 3112.1817 3134.5887 317.7834 -40.4354 -873.2029 0.0000 6609.6225 4404.3097 19537.3779 301.6673 15133.0682 19578.7569 300.4661 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 2820.3397 3009.3317 3088.5880 318.1049 -41.1524 -788.8910 0.0000 6633.2258 4406.5836 19446.1303 301.8230 15039.5467 19478.0231 298.5602 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 2819.6515 3064.3396 3083.1894 339.1070 -38.4792 -819.1350 0.0000 6637.4500 4396.7382 19482.8616 301.1487 15086.1234 19517.6831 297.2694 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 2817.8391 3108.8233 3077.7803 302.5795 -39.8480 -841.0143 0.0000 6641.8277 4354.5722 19422.5598 298.2606 15067.9876 19465.4455 297.4296 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 2862.2989 3067.2506 3096.6656 324.9967 -39.2868 -828.6524 0.0000 6626.0144 4356.4486 19465.7356 298.3891 15109.2870 19512.9435 296.6191 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 2832.4172 3152.1365 3088.5478 356.0205 -39.0711 -843.5678 0.0000 6643.8225 4286.8802 19477.1857 293.6241 15190.3056 19517.3518 296.6286 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 2845.9065 3167.6724 3080.3087 320.9041 -38.0727 -834.7974 0.0000 6647.9421 4337.5563 19527.4199 297.0951 15189.8636 19564.9019 297.5770 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 2836.2928 3099.2683 3135.1735 335.3290 -39.8048 -807.5424 0.0000 6636.2812 4304.1666 19499.1642 294.8081 15194.9976 19532.9760 298.5515 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: 1479.37, 0.0133555/step Wall: 1488.39, 0.0134373/step, 0.354595 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 2880.9221 3111.5926 3108.1401 306.8132 -38.2694 -758.6727 0.0000 6622.6116 4316.6387 19549.7763 295.6624 15233.1376 19587.0075 297.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE adk-step2.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 2824.5020 3144.1554 3102.1720 295.6550 -37.0942 -755.2553 0.0000 6643.9230 4301.5169 19519.5749 294.6266 15218.0579 19556.0022 297.4391 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 2875.0965 3070.0256 3101.3172 331.3588 -38.1398 -843.4433 0.0000 6638.0725 4359.7962 19494.0837 298.6184 15134.2875 19537.3289 297.3418 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 2891.2338 3128.2287 3092.4175 320.4388 -40.2659 -856.3118 0.0000 6622.6359 4350.9573 19509.3342 298.0130 15158.3770 19547.6348 298.3929 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 2848.5396 3121.3437 3096.3105 322.1640 -40.0355 -810.9211 0.0000 6620.7805 4367.4077 19525.5894 299.1397 15158.1817 19566.7511 299.0271 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 2823.1136 3190.0519 3094.4582 308.1753 -39.1893 -814.9484 0.0000 6617.9132 4322.0939 19501.6683 296.0360 15179.5745 19543.4107 298.3163 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 2830.2592 3108.1990 3098.3392 319.9934 -39.6465 -801.0418 0.0000 6631.6213 4308.8136 19456.5374 295.1264 15147.7238 19498.7733 297.7445 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 2811.9986 3133.6587 3079.4884 332.4061 -39.4059 -831.6126 0.0000 6648.8799 4339.8623 19475.2755 297.2530 15135.4132 19515.1082 296.7469 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 2882.2580 3085.0130 3104.9333 345.4193 -40.1183 -842.8040 0.0000 6646.2873 4379.5444 19560.5331 299.9710 15180.9887 19600.3190 297.3422 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 2926.6387 3073.6657 3119.0997 328.3983 -38.6310 -794.7629 0.0000 6643.2794 4367.5358 19625.2236 299.1485 15257.6878 19663.2932 300.7539 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: 1493.05, 0.0136786/step Wall: 1502.15, 0.0137626/step, 0.359357 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 2881.4837 3166.8636 3112.6050 327.9018 -37.7993 -855.3457 0.0000 6639.3576 4371.1911 19606.2578 299.3989 15235.0667 19648.3642 300.3493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE adk-step2.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 2812.7545 3118.1617 3124.8378 321.3889 -38.7924 -807.0217 0.0000 6645.0261 4442.6187 19618.9735 304.2912 15176.3548 19658.4348 301.0707 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 2879.3709 3110.1949 3139.5331 308.6949 -40.8506 -771.3965 0.0000 6623.7143 4382.3857 19631.6467 300.1656 15249.2610 19670.7583 302.2703 LDB: ============= START OF LOAD BALANCING ============== 1506.32 LDB: ============== END OF LOAD BALANCING =============== 1506.32 LDB: =============== DONE WITH MIGRATION ================ 1506.32 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 2889.9798 3184.2354 3088.1218 314.5771 -38.6135 -853.7340 0.0000 6621.7725 4358.2014 19564.5406 298.5091 15206.3391 19602.8769 301.8820 LDB: ============= START OF LOAD BALANCING ============== 1507.69 LDB: ============== END OF LOAD BALANCING =============== 1507.69 LDB: =============== DONE WITH MIGRATION ================ 1507.69 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 2829.2299 3094.9102 3082.5158 327.1089 -39.3638 -787.8690 0.0000 6622.7971 4381.8219 19511.1509 300.1270 15129.3289 19551.0009 299.1720 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 2874.0873 3126.8342 3078.1399 320.5115 -39.2949 -877.4067 0.0000 6645.4111 4369.6829 19497.9652 299.2956 15128.2824 19541.1672 299.2044 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 2803.8734 3040.1184 3109.7840 303.9891 -37.8151 -788.1068 0.0000 6631.4213 4407.1831 19470.4474 301.8641 15063.2643 19509.6636 299.2813 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 2923.4949 3111.6651 3103.5842 332.5303 -38.3364 -871.6496 0.0000 6648.0498 4307.3146 19516.6530 295.0237 15209.3384 19558.2330 297.5781 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 2803.8313 3132.1589 3102.4812 309.3019 -38.8742 -788.7038 0.0000 6650.5122 4387.5916 19558.2991 300.5222 15170.7075 19593.6045 298.8958 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 2827.9071 3183.6454 3118.8450 324.3580 -39.2398 -813.8014 0.0000 6650.1193 4307.7585 19559.5920 295.0541 15251.8335 19599.2809 299.3661 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: 1506.67, 0.0136221/step Wall: 1515.86, 0.0137064/step, 0.354083 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 2842.7250 3134.8458 3104.9518 317.2956 -39.0042 -820.6055 0.0000 6658.8321 4360.4553 19559.4959 298.6635 15199.0407 19595.1669 300.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE adk-step2.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 2849.6631 3094.6443 3072.5972 336.1002 -39.9206 -851.0312 0.0000 6664.3776 4325.9971 19452.4277 296.3034 15126.4306 19495.2864 298.0879 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 2889.0534 3086.6343 3098.0105 322.8440 -39.8944 -883.0974 0.0000 6646.5186 4370.1396 19490.2084 299.3268 15120.0689 19533.3253 295.9814 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 2873.9316 3102.8998 3073.2336 315.8317 -40.9744 -826.2096 0.0000 6646.3873 4362.9637 19508.0637 298.8353 15145.1000 19550.8235 298.2368 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 2888.5577 3167.3962 3105.0096 319.2990 -40.4514 -845.2944 0.0000 6652.2173 4328.9952 19575.7294 296.5087 15246.7341 19619.9567 299.0463 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 2853.9161 3129.5114 3078.1790 298.7114 -40.8482 -833.2609 0.0000 6653.8071 4380.6128 19520.6287 300.0442 15140.0159 19562.7474 298.7259 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 2895.6294 3095.7706 3096.2959 312.1425 -39.7275 -882.0497 0.0000 6663.3475 4360.4538 19501.8624 298.6634 15141.4086 19543.7710 299.1657 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 2847.2690 3150.8819 3085.2339 314.1848 -39.9628 -799.7832 0.0000 6650.0614 4323.6093 19531.4943 296.1398 15207.8850 19576.0879 298.0520 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 2805.9425 3156.1629 3076.9998 318.3343 -39.8318 -773.6964 0.0000 6663.2358 4441.3915 19648.5385 304.2071 15207.1471 19681.9241 300.5527 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 2859.3186 3098.7424 3090.1538 314.0449 -39.3602 -805.2422 0.0000 6678.0484 4457.4680 19653.1736 305.3083 15195.7056 19690.9847 302.2828 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: 1520.65, 0.013975/step Wall: 1529.92, 0.0140631/step, 0.359391 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 2844.5437 3208.6776 3103.8812 312.2145 -38.8243 -890.7666 0.0000 6681.8839 4425.2889 19646.8990 303.1042 15221.6100 19686.7549 302.4869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE adk-step2.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 2882.9264 3140.3439 3088.4551 324.7018 -39.3481 -793.2483 0.0000 6666.9001 4328.7502 19599.4811 296.4919 15270.7308 19637.5859 300.8484 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 2836.1374 3179.7233 3123.0512 314.3449 -40.5276 -795.2580 0.0000 6650.9826 4350.0581 19618.5119 297.9514 15268.4537 19664.6673 301.8656 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 2855.1792 3106.2891 3072.1866 304.3212 -41.3801 -812.6641 0.0000 6656.9673 4466.1406 19607.0399 305.9023 15140.8993 19650.9606 301.4554 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 2867.3699 3124.0557 3091.9279 310.2427 -40.5210 -831.3435 0.0000 6670.5168 4397.1827 19589.4312 301.1791 15192.2485 19623.2861 302.1104 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 2831.3511 3160.6622 3071.0137 318.1659 -41.3871 -812.6868 0.0000 6672.8758 4368.3931 19568.3879 299.2072 15199.9948 19604.6165 299.9717 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 2872.3246 3011.7924 3101.3560 319.5873 -40.0568 -818.3375 0.0000 6664.5714 4369.8534 19481.0908 299.3072 15111.2374 19523.7411 299.1186 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 2847.6153 3128.2614 3061.2945 321.9165 -39.2084 -838.4136 0.0000 6653.8914 4356.7628 19492.1198 298.4106 15135.3570 19530.4690 296.8602 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 2795.6301 3192.6312 3087.0514 303.1884 -41.3072 -807.5335 0.0000 6628.0517 4326.7004 19484.4126 296.3515 15157.7122 19517.9266 298.4605 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 2777.1970 3116.9474 3128.1642 317.3814 -41.4772 -791.7319 0.0000 6627.2391 4330.7642 19464.4842 296.6299 15133.7200 19505.2489 297.1523 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: 1534.16, 0.0135138/step Wall: 1543.52, 0.0135953/step, 0.34366 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 2796.1825 3164.0222 3092.8189 318.0137 -40.7720 -821.3305 0.0000 6637.9638 4313.1108 19460.0093 295.4207 15146.8985 19493.3031 296.7765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE adk-step2.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 2881.4286 3123.6088 3084.5347 311.1403 -41.3061 -869.1568 0.0000 6657.8165 4364.5235 19512.5893 298.9422 15148.0658 19548.7012 296.8688 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 2883.3535 3118.3943 3105.0774 322.5969 -40.3749 -873.8697 0.0000 6639.5289 4359.2991 19514.0055 298.5843 15154.7063 19557.6905 297.2296 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 2875.6764 3132.4696 3099.8234 325.8437 -40.9012 -855.5947 0.0000 6642.6086 4320.2189 19500.1446 295.9076 15179.9258 19540.7727 297.2400 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 2811.3059 3172.7220 3107.2568 327.5276 -40.5075 -835.1138 0.0000 6646.2141 4407.6346 19597.0397 301.8950 15189.4051 19632.4326 299.6595 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 2886.8623 3158.9496 3105.8609 313.1805 -39.9318 -830.1105 0.0000 6647.1288 4341.3211 19583.2608 297.3530 15241.9397 19620.3357 300.1480 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 2898.9409 3161.0013 3143.3239 326.3506 -39.9095 -882.9091 0.0000 6677.7571 4329.2972 19613.8524 296.5294 15284.5552 19656.0975 301.1601 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 2844.1368 3051.9584 3116.6200 303.3883 -39.1162 -869.6730 0.0000 6677.1923 4471.6629 19556.1695 306.2805 15084.5066 19598.6542 299.9372 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 2838.7350 3097.1387 3083.6698 306.3038 -40.9374 -813.7365 0.0000 6662.5874 4397.8102 19531.5711 301.2221 15133.7608 19567.8906 297.6720 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 2799.5444 3093.4249 3120.6989 311.8794 -41.0799 -787.0221 0.0000 6645.5872 4363.4280 19506.4608 298.8671 15143.0328 19543.4589 299.0086 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: 1548.07, 0.0139049/step Wall: 1557.51, 0.013991/step, 0.349776 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 2887.8835 3068.1005 3092.3999 307.7244 -40.3722 -858.0863 0.0000 6642.9661 4373.0496 19473.6655 299.5262 15100.6159 19518.7603 297.1745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE adk-step2.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 2854.0973 3129.6692 3106.4904 309.6013 -39.9336 -848.4422 0.0000 6642.9706 4337.9010 19492.3540 297.1187 15154.4530 19534.6680 296.5345 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 2834.0950 3074.0597 3042.5451 319.0087 -40.7314 -817.2300 0.0000 6662.1479 4402.3581 19476.2530 301.5336 15073.8950 19521.1061 297.1163 LDB: ============= START OF LOAD BALANCING ============== 1562.09 LDB: ============== END OF LOAD BALANCING =============== 1562.09 LDB: =============== DONE WITH MIGRATION ================ 1562.09 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 2797.3461 3136.9220 3083.8515 309.6708 -41.8215 -744.8166 0.0000 6643.8084 4368.6357 19553.5964 299.2238 15184.9607 19582.5090 299.1408 LDB: ============= START OF LOAD BALANCING ============== 1563.58 LDB: ============== END OF LOAD BALANCING =============== 1563.58 LDB: =============== DONE WITH MIGRATION ================ 1563.58 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 2929.7464 3110.1830 3127.4670 330.4403 -40.1353 -825.7333 0.0000 6649.4891 4307.2188 19588.6761 295.0172 15281.4573 19625.3450 298.7010 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 2798.5110 3170.6453 3083.7150 336.9682 -40.4044 -849.7225 0.0000 6652.8029 4426.0941 19578.6096 303.1594 15152.5155 19622.2069 300.2312 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 2885.7887 3070.5628 3109.0988 314.4864 -40.2888 -824.1087 0.0000 6653.1185 4363.9580 19532.6157 298.9034 15168.6577 19573.2727 298.6132 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 2863.6808 3056.6327 3126.1107 322.0627 -40.2354 -852.5733 0.0000 6649.6827 4358.3150 19483.6759 298.5169 15125.3609 19526.8340 296.5803 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 2814.9278 3088.2489 3117.5941 318.5801 -40.4081 -848.5376 0.0000 6645.9600 4360.0405 19456.4057 298.6351 15096.3652 19493.1193 297.0058 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 2838.0189 3115.6621 3076.7813 318.9221 -39.0333 -753.1446 0.0000 6638.7881 4302.1612 19498.1558 294.6708 15195.9946 19535.3767 295.8237 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: 1562.32, 0.0142502/step Wall: 1571.85, 0.014339/step, 0.354493 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 2839.6551 3077.5325 3066.0400 329.7575 -37.6875 -801.6655 0.0000 6641.3113 4367.3685 19482.3120 299.1370 15114.9435 19524.1930 297.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE adk-step2.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 2832.1420 3147.5213 3107.6556 318.2534 -40.9431 -825.9477 0.0000 6657.5238 4261.2738 19457.4790 291.8702 15196.2052 19497.5100 295.1927 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 2815.2163 3085.2433 3120.3047 309.7723 -40.6795 -809.3380 0.0000 6661.0672 4299.4325 19441.0187 294.4839 15141.5862 19478.6567 295.3755 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 2764.1562 3118.5121 3116.3343 304.2383 -41.7391 -811.7170 0.0000 6661.5178 4284.1545 19395.4572 293.4374 15111.3027 19430.5151 294.5551 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 2861.2066 3085.2569 3099.8911 317.8302 -41.2321 -802.8566 0.0000 6649.3315 4249.3904 19418.8181 291.0563 15169.4277 19455.7093 293.7565 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 2865.5205 3071.1426 3083.3803 322.6073 -40.3200 -793.1357 0.0000 6650.8181 4313.4147 19473.4277 295.4415 15160.0131 19510.8381 295.4108 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 2843.5991 3138.3789 3099.0001 325.8792 -39.8698 -817.2078 0.0000 6639.2217 4321.4545 19510.4558 295.9922 15189.0013 19551.0482 296.4646 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 2802.1362 3174.5556 3115.2142 322.0643 -41.0754 -770.3573 0.0000 6631.4477 4327.1056 19561.0909 296.3793 15233.9853 19590.7373 298.9879 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 2768.4804 3154.3303 3124.7001 305.1654 -40.6479 -800.0693 0.0000 6642.4742 4374.9996 19529.4329 299.6597 15154.4333 19563.8210 300.2598 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 2857.0707 3166.0290 3119.8239 313.9623 -41.3504 -876.6160 0.0000 6645.8273 4359.0641 19543.8110 298.5682 15184.7468 19583.7393 298.0768 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: 1576.29, 0.0139776/step Wall: 1585.91, 0.0140625/step, 0.343749 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 2830.6565 3072.1321 3170.2970 331.0830 -40.1149 -832.8957 0.0000 6668.0709 4421.2032 19620.4320 302.8244 15199.2288 19660.8928 300.5281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE adk-step2.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 2788.3638 3157.8307 3174.2178 349.6725 -40.7282 -793.4785 0.0000 6655.7703 4374.3965 19666.0449 299.6184 15291.6484 19704.6754 300.3641 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 2789.0509 3126.3349 3131.6755 325.3711 -41.2948 -833.4171 0.0000 6648.8695 4445.9684 19592.5583 304.5206 15146.5899 19634.3989 302.4706 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 2861.0648 3119.4843 3118.1633 330.8674 -40.6580 -827.7502 0.0000 6642.5607 4308.9541 19512.6864 295.1360 15203.7323 19553.4404 298.3486 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 2756.4534 3155.7012 3144.0514 325.6928 -40.7668 -798.9284 0.0000 6629.6970 4375.6900 19547.5905 299.7070 15171.9006 19584.8581 298.8924 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 2839.6149 3093.7228 3081.0830 344.4901 -41.5224 -736.1965 0.0000 6615.2616 4370.7468 19567.2002 299.3684 15196.4534 19602.9675 299.1168 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 2865.1892 3138.9470 3104.2175 327.2942 -40.9930 -841.4869 0.0000 6617.9285 4409.3628 19580.4592 302.0134 15171.0964 19621.7108 300.9632 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 2866.2717 3134.6936 3157.3853 299.3888 -41.0163 -814.6650 0.0000 6634.5233 4351.4611 19588.0426 298.0475 15236.5814 19626.4743 300.9383 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 2841.9312 3197.6516 3143.5209 311.2184 -40.8675 -776.4550 0.0000 6641.7207 4372.1227 19690.8431 299.4627 15318.7204 19723.4866 301.8884 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 2835.6266 3112.1851 3137.9868 326.6589 -39.6101 -786.5106 0.0000 6637.7994 4427.1566 19651.2926 303.2321 15224.1360 19683.8615 303.3784 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: 1590.38, 0.0140885/step Wall: 1600.08, 0.0141748/step, 0.342557 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 2859.2116 3148.7078 3120.5639 319.1424 -39.5867 -835.3614 0.0000 6630.3850 4397.5707 19600.6333 301.2057 15203.0626 19645.3475 302.3676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE adk-step2.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 2808.3462 3166.1632 3120.4844 317.4045 -40.2162 -831.9849 0.0000 6642.7742 4465.7926 19648.7640 305.8785 15182.9714 19693.4694 302.4291 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 2803.7322 3171.0011 3094.7135 315.6926 -39.2314 -826.5086 0.0000 6656.7970 4433.3351 19609.5316 303.6553 15176.1964 19648.7784 302.8988 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 2840.8891 3042.1929 3105.2148 329.4759 -41.3121 -831.1106 0.0000 6652.8949 4412.2255 19510.4703 302.2095 15098.2448 19549.8955 299.9493 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 2825.2669 3222.7805 3064.3987 319.1547 -38.6043 -880.4400 0.0000 6665.0610 4359.0499 19536.6674 298.5673 15177.6175 19576.9044 299.1985 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 2861.8955 3197.3184 3087.4242 307.6670 -38.3572 -863.9971 0.0000 6640.7298 4329.4965 19522.1771 296.5430 15192.6806 19560.0323 299.1697 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 2795.9923 3188.6194 3092.6225 331.3248 -39.2100 -786.4133 0.0000 6634.3096 4387.5951 19604.8406 300.5224 15217.2455 19637.9550 300.3338 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 2853.2135 3123.9578 3129.6632 317.4753 -40.3454 -786.3602 0.0000 6618.0510 4454.5248 19670.1799 305.1067 15215.6552 19703.7773 302.4818 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 2857.9265 3224.0447 3069.0560 315.8693 -40.1907 -834.6405 0.0000 6608.5458 4440.6008 19641.2118 304.1530 15200.6110 19682.8942 303.9318 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 2851.6778 3198.2051 3077.1071 327.3517 -39.8450 -840.1065 0.0000 6609.6966 4428.9431 19613.0299 303.3545 15184.0868 19655.3210 301.5434 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: 1604.26, 0.0138799/step Wall: 1614.05, 0.013966/step, 0.333631 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 2837.0926 3170.9662 3110.3491 335.9904 -38.3250 -808.8963 0.0000 6613.2573 4320.2744 19540.7087 295.9114 15220.4343 19578.0562 301.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE adk-step2.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 2834.7163 3146.4306 3094.1660 335.7217 -38.1435 -818.9902 0.0000 6619.0786 4381.4187 19554.3982 300.0994 15172.9795 19593.4110 300.7782 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 2840.4259 3095.6834 3142.6786 353.7171 -37.4450 -790.5013 0.0000 6622.8578 4375.6643 19603.0808 299.7052 15227.4165 19633.7828 300.7086 LDB: ============= START OF LOAD BALANCING ============== 1618.44 LDB: ============== END OF LOAD BALANCING =============== 1618.44 LDB: =============== DONE WITH MIGRATION ================ 1618.44 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 2875.4962 3091.7857 3097.0325 333.3900 -39.2554 -805.4937 0.0000 6630.5871 4465.5441 19649.0865 305.8614 15183.5424 19683.9943 303.3736 LDB: ============= START OF LOAD BALANCING ============== 1619.85 LDB: ============== END OF LOAD BALANCING =============== 1619.85 LDB: =============== DONE WITH MIGRATION ================ 1619.85 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 2824.4470 3150.6813 3111.6251 334.3854 -39.1218 -799.2349 0.0000 6630.3347 4400.4844 19613.6011 301.4053 15213.1167 19651.9490 302.1857 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 2883.7754 3054.1863 3130.2802 319.2518 -39.2252 -825.0006 0.0000 6622.7041 4407.1252 19553.0972 301.8601 15145.9719 19599.7156 300.6027 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 2776.6634 3152.6887 3144.1387 326.3357 -39.5854 -800.8031 0.0000 6634.7183 4381.1156 19575.2719 300.0786 15194.1563 19608.0427 300.6848 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 2838.0732 3112.6945 3098.9192 320.6990 -40.3678 -810.8858 0.0000 6628.0881 4397.4117 19544.6322 301.1948 15147.2205 19583.9323 301.7959 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 2875.1477 3107.4611 3115.6975 337.0830 -39.3972 -868.7012 0.0000 6631.7574 4402.9466 19561.9949 301.5739 15159.0483 19599.9388 300.0844 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 2841.8881 3118.9155 3088.8916 315.4043 -39.9833 -802.8346 0.0000 6641.4069 4377.9043 19541.5928 299.8587 15163.6885 19585.1492 301.1940 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: 1618.23, 0.0139698/step Wall: 1628.1, 0.0140554/step, 0.331863 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 2823.3510 3106.4647 3114.0482 322.0231 -38.9447 -814.4697 0.0000 6615.4892 4409.6395 19537.6014 302.0323 15127.9619 19582.6162 297.9154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE adk-step2.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 2820.2725 3129.7215 3131.1300 325.5709 -39.8277 -816.1579 0.0000 6631.0175 4302.4393 19484.1661 294.6898 15181.7268 19522.3579 298.5323 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 2770.9354 3160.3514 3092.1742 303.0401 -38.8539 -801.2146 0.0000 6642.6038 4383.8453 19512.8817 300.2656 15129.0363 19549.6835 298.5222 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 2831.4298 3081.1354 3148.9273 313.7470 -39.9116 -809.1967 0.0000 6635.7067 4333.3047 19495.1427 296.8039 15161.8380 19538.1269 297.8052 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 2846.8426 3115.5360 3086.6037 317.0463 -38.9330 -840.6387 0.0000 6630.6752 4370.5142 19487.6462 299.3525 15117.1320 19528.7433 298.2538 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 2790.5712 3069.5251 3123.5761 321.5223 -38.7800 -788.5983 0.0000 6629.0583 4299.2928 19406.1676 294.4743 15106.8747 19443.9489 295.6015 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 2804.6389 3128.5059 3138.6501 312.0856 -38.0116 -848.0521 0.0000 6626.7885 4280.6725 19405.2778 293.1989 15124.6053 19443.2515 295.5623 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 2768.0593 3164.8724 3106.6388 329.4460 -39.1436 -847.5939 0.0000 6603.8448 4401.0026 19487.1264 301.4408 15086.1238 19527.4862 297.8267 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 2832.6842 3052.5952 3092.3249 312.5047 -39.5697 -811.6904 0.0000 6611.8892 4322.3623 19373.1003 296.0544 15050.7380 19414.3672 296.9985 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 2771.1465 3093.2291 3077.3560 331.0392 -40.0671 -772.7141 0.0000 6625.1384 4387.2803 19472.4083 300.5009 15085.1280 19509.5198 295.7225 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: 1631.97, 0.0137418/step Wall: 1641.93, 0.013826/step, 0.322607 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 2838.7630 3118.8391 3104.7670 305.5589 -38.9911 -799.3232 0.0000 6628.4371 4331.2288 19489.2796 296.6617 15158.0508 19524.3488 298.4290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE adk-step2.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 2785.7000 3157.7556 3088.8048 319.7457 -38.3464 -781.1444 0.0000 6619.0411 4374.8534 19526.4097 299.6497 15151.5563 19565.5057 297.6788 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 2799.8564 3169.2712 3095.4278 327.3514 -39.7236 -831.6864 0.0000 6628.3564 4357.2893 19506.1425 298.4467 15148.8532 19542.9745 300.2820 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 2832.2021 3142.2356 3069.0886 318.0572 -40.5107 -831.9735 0.0000 6627.8623 4377.2402 19494.2018 299.8132 15116.9616 19533.9466 297.7877 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 2825.0199 3162.1427 3093.9771 317.1895 -40.7006 -841.0211 0.0000 6634.4460 4315.7395 19466.7930 295.6008 15151.0535 19508.6984 297.8565 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 2765.5551 3079.6935 3086.2849 326.5643 -39.2487 -759.9839 0.0000 6606.0485 4347.4422 19412.3559 297.7722 15064.9137 19452.8806 296.1343 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 2804.3377 3061.7608 3100.9284 311.2396 -40.2520 -762.7543 0.0000 6629.9917 4354.3202 19459.5721 298.2433 15105.2520 19492.6836 295.8825 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 2843.5607 3089.0566 3103.0207 307.7487 -39.7026 -803.5079 0.0000 6639.7171 4380.1163 19520.0096 300.0102 15139.8933 19557.2286 298.0893 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 2841.3344 3125.0820 3079.2967 316.7383 -41.0672 -823.3479 0.0000 6647.1284 4325.7359 19470.9007 296.2855 15145.1647 19510.4857 297.2014 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 2842.2084 3093.1492 3112.4348 324.9954 -40.3133 -852.5572 0.0000 6658.5553 4270.0393 19408.5120 292.4706 15138.4727 19445.6854 295.3300 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: 1645.97, 0.0139953/step Wall: 1656.01, 0.0140825/step, 0.32468 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 2789.7869 3088.0187 3112.5311 317.1820 -40.2671 -814.2913 0.0000 6661.7012 4302.2874 19416.9489 294.6794 15114.6615 19458.2237 294.6636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE adk-step2.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 2791.9010 3110.4974 3125.4266 319.7889 -38.9769 -791.0388 0.0000 6648.8353 4256.3855 19422.8191 291.5354 15166.4336 19461.1896 295.6197 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 2848.7446 3061.0312 3122.4717 333.5501 -41.3426 -834.3868 0.0000 6642.0903 4378.1276 19510.2860 299.8740 15132.1584 19551.1969 297.8031 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 2825.5555 3096.1757 3100.0035 318.5463 -39.8180 -812.9266 0.0000 6653.7935 4410.3055 19551.6353 302.0779 15141.3299 19590.8531 297.9101 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 2881.2413 3175.1723 3106.1967 326.3035 -41.2155 -873.2105 0.0000 6654.4785 4353.3442 19582.3105 298.1765 15228.9663 19624.3444 300.9248 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 2844.6082 3088.7380 3115.3252 332.5356 -39.4745 -803.4391 0.0000 6638.8587 4344.8410 19521.9932 297.5940 15177.1521 19563.2295 300.1625 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 2940.3003 3053.4510 3107.4182 347.9237 -39.4691 -844.2722 0.0000 6630.2448 4421.0397 19616.6365 302.8132 15195.5968 19657.8354 298.9131 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 2821.3171 3093.3445 3117.3296 349.5604 -39.7473 -784.0847 0.0000 6614.4114 4343.4337 19515.5648 297.4977 15172.1311 19554.2858 299.1399 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 2822.7644 3105.2881 3126.3177 327.8611 -40.6194 -790.1007 0.0000 6608.0047 4320.7454 19480.2613 295.9436 15159.5159 19512.9535 298.3457 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 2741.7934 3093.2291 3167.5892 344.1971 -40.6788 -792.1739 0.0000 6613.0750 4371.2829 19498.3140 299.4051 15127.0311 19534.9058 297.5206 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: 1659.99, 0.0140178/step Wall: 1670.12, 0.0141043/step, 0.321265 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 2900.1732 3065.5102 3106.0871 321.3789 -41.2996 -794.6731 0.0000 6618.7804 4378.0067 19553.9638 299.8657 15175.9571 19596.3444 298.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE adk-step2.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 2918.5885 3130.3699 3098.3245 337.8761 -39.6979 -836.9206 0.0000 6618.6377 4352.8958 19580.0740 298.1457 15227.1783 19629.6709 301.5414 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 2824.1054 3232.7172 3093.0343 325.2706 -40.6217 -817.0848 0.0000 6628.3932 4357.8038 19603.6181 298.4819 15245.8143 19643.1574 302.1185 LDB: ============= START OF LOAD BALANCING ============== 1674.29 LDB: ============== END OF LOAD BALANCING =============== 1674.29 LDB: =============== DONE WITH MIGRATION ================ 1674.29 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 2845.7619 3147.2628 3108.7292 332.7608 -39.5948 -821.9144 0.0000 6649.7655 4330.6437 19553.4148 296.6216 15222.7711 19589.0532 300.4995 LDB: ============= START OF LOAD BALANCING ============== 1675.65 LDB: ============== END OF LOAD BALANCING =============== 1675.65 LDB: =============== DONE WITH MIGRATION ================ 1675.65 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 2822.6820 3138.9729 3113.9688 321.3624 -40.2927 -815.4329 0.0000 6631.2894 4283.6565 19456.2063 293.4033 15172.5498 19495.2194 296.4357 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 2866.3952 3170.0309 3112.5850 313.0237 -39.4926 -816.3101 0.0000 6612.4200 4311.2450 19529.8971 295.2929 15218.6521 19567.2583 298.8316 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 2813.4706 3119.1773 3132.5511 322.8481 -40.8264 -791.5323 0.0000 6603.3833 4388.7474 19547.8191 300.6014 15159.0717 19589.4926 299.0859 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 2836.1270 3079.1955 3115.7529 323.7291 -42.3244 -760.2346 0.0000 6620.5490 4398.9996 19571.7940 301.3036 15172.7944 19611.7852 299.7777 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 2774.5360 3082.2038 3113.2215 317.4905 -41.7660 -811.0865 0.0000 6647.4537 4390.8672 19472.9203 300.7465 15082.0531 19514.7101 298.6942 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 2724.8689 3134.3403 3137.9953 314.3506 -41.0214 -784.5808 0.0000 6650.9149 4392.8920 19529.7598 300.8852 15136.8678 19568.6672 299.0834 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: 1673.34, 0.0133547/step Wall: 1683.55, 0.0134335/step, 0.302254 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 2879.4472 3129.1937 3129.5557 308.4144 -40.4572 -871.9396 0.0000 6661.7229 4355.3900 19551.3271 298.3166 15195.9371 19586.7567 298.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE adk-step2.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 2845.8206 3093.8674 3142.9623 327.5516 -40.2526 -826.0925 0.0000 6655.3990 4329.8853 19529.1411 296.5697 15199.2558 19573.6759 298.7162 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 2839.8587 3163.6430 3107.6510 315.5040 -41.9015 -842.9993 0.0000 6662.9272 4341.3771 19546.0601 297.3568 15204.6831 19583.5777 297.4998 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 2808.3789 3116.6981 3082.8636 332.8209 -40.7930 -776.7545 0.0000 6666.7655 4347.9426 19537.9222 297.8065 15189.9795 19572.4037 299.1354 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 2853.2455 3037.9775 3115.7921 330.1929 -40.3871 -838.4116 0.0000 6651.4082 4334.0945 19443.9120 296.8580 15109.8175 19485.1391 297.2875 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 2844.7870 3076.4428 3131.2003 326.7473 -40.8338 -835.3703 0.0000 6653.7557 4337.2047 19493.9338 297.0710 15156.7290 19535.6077 297.9952 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 2802.5647 3175.0178 3118.5278 322.2897 -40.5533 -849.2592 0.0000 6658.0649 4361.4794 19548.1318 298.7337 15186.6525 19582.3012 298.1106 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 2803.9630 3178.8336 3102.2163 306.7564 -39.4312 -754.8252 0.0000 6655.1172 4333.5488 19586.1789 296.8206 15252.6301 19621.3021 299.4383 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 2795.7706 3078.9377 3102.4120 329.7898 -40.0467 -766.0904 0.0000 6653.0494 4372.0345 19525.8570 299.4566 15153.8225 19562.2191 299.6405 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 2829.1885 3132.2306 3092.9617 314.9038 -38.9395 -827.4664 0.0000 6654.9816 4341.9395 19499.7998 297.3953 15157.8603 19536.9706 298.8725 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: 1686.82, 0.0134772/step Wall: 1697.11, 0.0135589/step, 0.301308 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 2841.7656 3082.8230 3095.4692 320.8914 -40.0149 -821.8975 0.0000 6667.3541 4341.0313 19487.4223 297.3331 15146.3909 19528.4934 298.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE adk-step2.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 2871.7165 3085.4935 3083.1567 304.9522 -39.5269 -847.5765 0.0000 6669.7428 4444.2933 19572.2516 304.4059 15127.9582 19617.7189 298.4504 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 2865.1993 3056.2101 3108.7892 313.6289 -41.4474 -787.5211 0.0000 6670.5682 4371.9742 19557.4015 299.4525 15185.4273 19592.9434 300.5723 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 2869.1482 3068.0991 3098.5773 328.1976 -41.0262 -783.9327 0.0000 6652.1638 4277.6245 19468.8516 292.9901 15191.2271 19504.1054 298.7771 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 2821.9375 3114.8282 3102.6365 318.6117 -39.8141 -816.1184 0.0000 6648.3979 4390.4960 19540.9753 300.7211 15150.4793 19576.6974 298.5827 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 2883.4544 3082.8803 3109.4349 319.9945 -40.5786 -880.1429 0.0000 6652.0442 4436.9176 19564.0044 303.9007 15127.0868 19609.7677 299.0237 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 2824.0030 3103.1646 3117.5285 320.1727 -41.7287 -808.6253 0.0000 6643.0538 4404.8530 19562.4218 301.7045 15157.5688 19604.5885 299.4027 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 2801.4741 3155.1132 3130.6135 330.2480 -39.7680 -767.6075 0.0000 6648.1114 4350.4767 19608.6615 297.9801 15258.1848 19646.7413 299.4398 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 2876.1876 3091.9643 3097.8781 333.4526 -38.8254 -835.5609 0.0000 6664.6589 4354.9698 19544.7250 298.2878 15189.7551 19582.5119 300.2577 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 2957.8964 3093.2452 3107.1101 319.2838 -38.6820 -859.8827 0.0000 6670.3515 4262.5571 19511.8793 291.9581 15249.3222 19548.3156 298.3640 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: 1701.49, 0.0146701/step Wall: 1711.87, 0.0147584/step, 0.323865 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 2869.3926 3132.3046 3076.3229 318.0963 -38.9653 -837.3919 0.0000 6664.7395 4297.7235 19482.2221 294.3668 15184.4987 19522.3611 297.3384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE adk-step2.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 2829.0232 3104.0810 3121.5582 325.9321 -40.1232 -799.3844 0.0000 6657.7770 4354.0933 19552.9573 298.2278 15198.8640 19589.3333 297.6269 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 2851.2799 3062.2344 3113.2556 294.4639 -38.3909 -746.9724 0.0000 6643.5513 4354.9097 19534.3315 298.2837 15179.4218 19570.7816 300.3345 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 2878.5744 3097.0777 3132.3763 313.7873 -39.2534 -822.5672 0.0000 6628.4909 4341.2029 19529.6888 297.3449 15188.4859 19565.2798 299.0800 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 2863.4378 3057.6376 3108.1933 341.8086 -39.1956 -824.0749 0.0000 6641.0474 4307.6574 19456.5116 295.0472 15148.8542 19497.7280 297.4006 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 2903.5541 3034.7317 3065.6221 326.1647 -39.9016 -809.9180 0.0000 6633.7096 4327.9771 19441.9397 296.4390 15113.9626 19481.5779 296.4368 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 2857.7306 3078.0504 3110.8649 294.6939 -40.1034 -780.7421 0.0000 6633.8353 4388.4684 19542.7981 300.5822 15154.3297 19584.7516 296.6806 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 2851.9750 3070.4937 3105.2125 319.5460 -40.7056 -835.6857 0.0000 6637.5897 4377.1530 19485.5786 299.8072 15108.4256 19528.8211 298.3844 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 2874.1670 3104.3923 3097.2616 327.7475 -40.2405 -818.4262 0.0000 6638.7295 4304.7165 19488.3478 294.8458 15183.6313 19528.5992 297.6381 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 2807.2667 3090.0303 3079.2917 334.4125 -38.6241 -755.0766 0.0000 6641.8014 4351.1866 19510.2887 298.0287 15159.1020 19545.4572 297.2019 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: 1716.83, 0.0153369/step Wall: 1727.3, 0.0154304/step, 0.334325 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 2836.4959 3107.0020 3066.0092 329.7479 -39.0899 -802.3238 0.0000 6627.5352 4336.7734 19462.1499 297.0415 15125.3765 19506.3296 297.3952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE adk-step2.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 2775.8024 3146.1423 3109.2114 333.6743 -39.7506 -852.0060 0.0000 6637.2361 4440.6219 19550.9319 304.1544 15110.3100 19596.6323 297.5225 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 2871.9139 3115.0820 3117.0695 322.0049 -39.8519 -835.3863 0.0000 6668.5825 4437.2125 19656.6271 303.9209 15219.4146 19696.2395 302.0250 LDB: ============= START OF LOAD BALANCING ============== 1732.02 LDB: ============== END OF LOAD BALANCING =============== 1732.02 LDB: =============== DONE WITH MIGRATION ================ 1732.02 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 2809.6166 3135.2768 3158.5937 330.4325 -39.7967 -822.8299 0.0000 6682.1542 4371.7005 19625.1477 299.4337 15253.4472 19659.5922 301.6572 LDB: ============= START OF LOAD BALANCING ============== 1733.55 LDB: ============== END OF LOAD BALANCING =============== 1733.55 LDB: =============== DONE WITH MIGRATION ================ 1733.55 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 2854.1115 3136.6158 3106.6625 309.3208 -38.8371 -825.8205 0.0000 6669.7321 4418.1208 19629.9058 302.6132 15211.7850 19670.6509 302.3455 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 2840.5433 3086.3349 3138.9402 325.8604 -39.6678 -830.8851 0.0000 6658.1609 4460.5388 19639.8255 305.5186 15179.2867 19685.5162 302.6376 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 2887.7984 3100.3569 3114.3506 328.5108 -40.3903 -825.0076 0.0000 6643.1425 4439.4238 19648.1852 304.0724 15208.7613 19694.0308 302.2830 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 2858.9737 3203.0262 3097.5442 310.6697 -38.7627 -821.6586 0.0000 6648.6593 4452.3629 19710.8147 304.9586 15258.4518 19748.4143 304.0983 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 2814.0648 3195.8157 3089.3698 346.6579 -39.3940 -839.7734 0.0000 6649.7466 4478.8652 19695.3527 306.7738 15216.4875 19739.8729 305.0433 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 2876.3115 3088.3585 3161.0412 323.5036 -38.8367 -812.5335 0.0000 6653.2934 4437.3498 19688.4878 303.9303 15251.1379 19724.8592 304.2604 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: 1732.39, 0.0155636/step Wall: 1742.96, 0.0156623/step, 0.335 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 2834.6936 3073.1872 3121.5379 324.4471 -39.1019 -770.2899 0.0000 6650.5837 4407.5050 19602.5626 301.8861 15195.0576 19643.3870 303.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE adk-step2.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 2914.4923 3077.3430 3123.0533 318.1235 -39.4914 -823.9952 0.0000 6650.3815 4372.3254 19592.2323 299.4766 15219.9069 19630.2733 301.7206 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 2822.3862 3181.4285 3113.9589 309.4383 -38.0359 -864.9275 0.0000 6655.1291 4374.8579 19554.2353 299.6500 15179.3775 19597.1021 299.4204 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 2825.5515 3183.7703 3135.9705 315.9452 -37.7249 -812.5606 0.0000 6654.9615 4410.7474 19676.6609 302.1082 15265.9135 19712.8972 301.7355 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 2843.0647 3117.4456 3134.7438 315.1212 -38.5322 -807.7773 0.0000 6662.9222 4486.4478 19713.4357 307.2932 15226.9880 19755.0326 305.2614 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 2847.3175 3145.6453 3128.0907 341.9976 -38.2723 -822.5742 0.0000 6678.1945 4470.7455 19751.1446 306.2177 15280.3991 19793.0068 305.1523 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 2814.2122 3180.6014 3112.2230 340.4402 -39.2881 -856.1532 0.0000 6684.3865 4455.9393 19692.3613 305.2036 15236.4220 19731.4291 305.2219 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 2812.5475 3100.0509 3102.6243 329.4791 -40.3492 -796.3624 0.0000 6671.3646 4465.7777 19645.1326 305.8774 15179.3549 19679.6417 304.1086 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 2800.1349 3153.3307 3107.5366 325.8962 -40.3131 -826.0741 0.0000 6675.3601 4335.8037 19531.6749 296.9751 15195.8712 19570.9230 300.2500 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 2820.5970 3097.2596 3115.0291 342.3072 -40.2918 -804.2084 0.0000 6664.1949 4356.9963 19551.8840 298.4266 15194.8877 19588.2904 298.1164 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: 1747.11, 0.014723/step Wall: 1757.78, 0.0148156/step, 0.312773 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 2812.4043 3144.0470 3094.6185 316.6300 -40.7093 -837.3462 0.0000 6665.9026 4419.8520 19575.3989 302.7318 15155.5469 19616.5455 300.0519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE adk-step2.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 2829.3001 3149.9932 3105.1545 328.0098 -39.9136 -850.8709 0.0000 6660.3703 4373.4016 19555.4450 299.5503 15182.0434 19597.4377 300.2705 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 2808.8899 3135.4493 3078.1979 316.6393 -38.2333 -802.8360 0.0000 6686.6591 4345.1285 19529.8947 297.6137 15184.7662 19566.0371 299.5665 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 2815.5712 3094.7384 3075.5526 336.2385 -38.4232 -788.7496 0.0000 6656.3711 4398.7794 19550.0785 301.2885 15151.2991 19591.7485 298.9380 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 2844.0738 3147.3472 3089.5328 331.8246 -39.7162 -835.2202 0.0000 6648.3067 4292.1195 19478.2682 293.9830 15186.1487 19519.6966 298.5938 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 2837.6065 3049.6392 3099.3773 318.5659 -40.5101 -818.9414 0.0000 6642.4694 4384.7537 19472.9604 300.3278 15088.2067 19515.2951 297.3945 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 2846.5916 3098.9586 3063.6431 334.1501 -38.8334 -818.2012 0.0000 6654.9289 4289.2445 19430.4821 293.7860 15141.2376 19467.4725 297.0707 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 2863.1849 3069.5263 3088.6858 330.5031 -39.0661 -861.0283 0.0000 6674.9257 4294.0082 19420.7397 294.1123 15126.7315 19458.0304 295.0341 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 2793.9715 3148.9087 3101.8734 317.6683 -39.0323 -807.1525 0.0000 6652.6158 4387.3555 19556.2084 300.5060 15168.8529 19597.3190 298.0177 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 2802.5910 3103.4563 3090.8155 305.5216 -39.8351 -797.2622 0.0000 6656.7354 4445.6617 19567.6841 304.4996 15122.0224 19604.4362 300.8804 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: 1760.68, 0.0135698/step Wall: 1771.43, 0.0136533/step, 0.284443 hours remaining, 83.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 2857.6279 3086.6715 3099.3619 320.2829 -40.4538 -823.8553 0.0000 6655.2763 4349.6262 19504.5375 297.9218 15154.9113 19544.6867 299.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE adk-step2.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 2808.7279 3119.8861 3122.4520 328.2360 -39.7409 -831.5294 0.0000 6659.5557 4420.4191 19588.0064 302.7707 15167.5873 19628.9391 298.5944 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 2868.6058 3141.3171 3084.1970 345.0475 -39.5437 -825.1868 0.0000 6649.1097 4379.7504 19603.2970 299.9851 15223.5466 19645.5046 302.2677 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 2863.8378 3135.9462 3111.0215 329.8992 -40.1446 -795.9758 0.0000 6636.3931 4371.9615 19612.9389 299.4516 15240.9774 19653.9271 302.5424 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 2907.7660 3119.6123 3104.1160 335.7317 -40.1762 -781.1863 0.0000 6628.1054 4379.4422 19653.4109 299.9640 15273.9688 19694.4410 303.1367 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 2844.5654 3136.5256 3116.0961 307.9104 -38.5182 -798.2741 0.0000 6644.2155 4414.0117 19626.5322 302.3318 15212.5206 19665.8421 302.2914 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 2831.1563 3174.5840 3091.1748 324.6167 -38.8846 -784.2124 0.0000 6634.4496 4327.9841 19560.8684 296.4395 15232.8843 19596.6136 301.4762 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 2859.5362 3129.2222 3106.2097 318.3735 -39.4492 -787.3527 0.0000 6628.7770 4325.7222 19541.0389 296.2845 15215.3167 19578.4616 299.6531 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 2788.3733 3216.5741 3040.7005 319.9101 -40.9251 -807.6411 0.0000 6643.9885 4340.7656 19501.7459 297.3149 15160.9803 19536.6916 299.9431 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 2769.1249 3148.2061 3078.6551 330.1903 -40.4375 -754.6210 0.0000 6634.7542 4341.4710 19507.3430 297.3632 15165.8721 19549.3265 297.7306 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: 1774.29, 0.013608/step Wall: 1785.12, 0.0136882/step, 0.281369 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 2768.8490 3143.1115 3086.5060 337.6009 -40.2141 -807.3946 0.0000 6636.1772 4393.1188 19517.7547 300.9008 15124.6360 19558.8962 299.0001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE adk-step2.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 2785.9671 3130.1900 3140.7071 315.4525 -38.5444 -845.9361 0.0000 6616.7708 4446.7495 19551.3566 304.5741 15104.6070 19596.8825 300.9260 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 2858.9709 3079.0262 3128.4173 323.9106 -39.6955 -866.4557 0.0000 6627.6781 4340.9908 19452.8427 297.3303 15111.8519 19495.6467 298.2188 LDB: ============= START OF LOAD BALANCING ============== 1789.36 LDB: ============== END OF LOAD BALANCING =============== 1789.36 LDB: =============== DONE WITH MIGRATION ================ 1789.36 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 2827.6036 3112.1259 3095.8343 335.1829 -39.0393 -784.3810 0.0000 6632.4881 4352.7674 19532.5819 298.1370 15179.8145 19574.3131 297.9640 LDB: ============= START OF LOAD BALANCING ============== 1790.75 LDB: ============== END OF LOAD BALANCING =============== 1790.75 LDB: =============== DONE WITH MIGRATION ================ 1790.75 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 2782.3063 3094.3994 3115.0466 321.0816 -39.7515 -817.7448 0.0000 6638.7430 4361.6611 19455.7417 298.7461 15094.0807 19495.0479 296.6664 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 2777.6038 3177.7951 3084.1116 328.0993 -39.2986 -826.6336 0.0000 6632.7475 4336.6830 19471.1081 297.0353 15134.4251 19511.6476 296.6751 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 2785.5149 3201.4831 3097.7427 319.4379 -39.5311 -815.9817 0.0000 6639.6250 4302.3944 19490.6852 294.6867 15188.2908 19532.8076 297.3382 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 2844.9047 3117.9569 3110.2528 329.5648 -39.9774 -837.0829 0.0000 6656.0429 4294.1129 19475.7748 294.1195 15181.6619 19511.4772 296.7301 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 2824.9318 3131.5628 3103.1267 323.3290 -39.7635 -803.9027 0.0000 6643.2692 4351.2074 19533.7607 298.0301 15182.5534 19569.9743 299.1257 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 2840.8836 3085.9683 3117.5188 316.6702 -39.7276 -838.0630 0.0000 6631.0236 4376.1329 19490.4066 299.7373 15114.2738 19528.2815 299.0158 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: 1788.08, 0.0137926/step Wall: 1798.99, 0.0138772/step, 0.281398 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 2889.5279 3156.4333 3116.7654 339.0459 -37.2085 -812.6426 0.0000 6628.2956 4315.4227 19595.6396 295.5791 15280.2170 19634.8803 299.8825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE adk-step2.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 2809.6714 3116.7018 3122.9719 324.3560 -38.5662 -838.1619 0.0000 6629.9639 4396.4978 19523.4347 301.1322 15126.9369 19566.7702 300.8967 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 2796.1640 3127.7258 3086.2475 319.2715 -37.6497 -802.8509 0.0000 6631.4107 4396.5150 19516.8339 301.1334 15120.3189 19548.7353 297.9143 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 2837.8148 3119.1073 3103.3569 340.4821 -38.6099 -877.7713 0.0000 6629.2796 4353.5538 19467.2132 298.1908 15113.6594 19510.5593 298.0323 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 2811.5591 3096.6790 3078.3562 317.5189 -38.4507 -761.9909 0.0000 6643.5513 4341.5883 19488.8111 297.3713 15147.2228 19523.3069 296.3057 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 2819.5655 3098.8600 3086.3873 318.6005 -39.5998 -835.2724 0.0000 6652.2382 4356.5313 19457.3107 298.3948 15100.7794 19498.9527 297.3792 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 2798.3627 3113.0711 3082.4127 332.2218 -40.2595 -832.1887 0.0000 6658.9201 4412.1904 19524.7306 302.2071 15112.5401 19568.2176 298.9229 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 2845.4165 3131.7229 3092.5020 312.6914 -39.5525 -841.8285 0.0000 6676.5848 4310.7223 19488.2591 295.2571 15177.5367 19521.0385 297.3079 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 2775.9159 3110.9753 3104.8948 324.5959 -40.0563 -779.4755 0.0000 6668.2888 4355.3734 19520.5124 298.3154 15165.1390 19560.4831 297.2913 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 2848.8294 3074.4752 3077.3379 342.2331 -40.4736 -806.2914 0.0000 6660.0612 4369.0027 19525.1746 299.2490 15156.1719 19564.5889 297.3939 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: 1801.85, 0.013765/step Wall: 1812.84, 0.013849/step, 0.276979 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 2857.4925 3065.9826 3071.0271 327.6724 -40.1952 -811.4925 0.0000 6662.3888 4323.4105 19456.2863 296.1262 15132.8758 19494.5386 297.1292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE adk-step2.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 2809.2034 3138.4474 3070.6870 319.6593 -41.1783 -803.6489 0.0000 6645.9814 4364.5319 19503.6831 298.9427 15139.1512 19543.1501 296.0673 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 2851.4072 3059.2681 3091.2819 294.9572 -40.9523 -760.5882 0.0000 6655.1446 4354.1585 19504.6769 298.2322 15150.5184 19542.7957 297.5340 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 2911.6947 3048.9837 3091.5584 321.6656 -39.8824 -805.9897 0.0000 6668.0875 4357.9825 19554.1005 298.4942 15196.1180 19589.0133 298.6891 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 2904.6872 3104.4566 3089.2969 323.1108 -40.0154 -837.0510 0.0000 6664.2593 4365.2659 19574.0102 298.9930 15208.7443 19611.2746 298.2306 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 2904.8078 3114.6383 3091.4974 319.4840 -41.9359 -863.7087 0.0000 6672.8113 4358.5302 19556.1245 298.5317 15197.5942 19595.9137 299.2062 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 2824.4763 3149.7248 3092.7968 341.3210 -40.8573 -855.0861 0.0000 6654.6072 4342.5256 19509.5083 297.4355 15166.9827 19549.3217 298.7302 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 2896.2664 3074.4813 3084.3124 319.4627 -39.8782 -799.7933 0.0000 6659.7815 4294.1698 19488.8027 294.1234 15194.6329 19525.2805 297.6814 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 2849.4848 3091.6165 3112.7138 311.5359 -40.0638 -808.1416 0.0000 6659.0326 4293.1109 19469.2892 294.0509 15176.1783 19507.0179 296.2696 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 2876.5927 3070.8210 3097.5412 318.2951 -40.7180 -844.2951 0.0000 6670.4019 4380.4390 19529.0778 300.0323 15148.6388 19565.7003 297.5044 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: 1815.8, 0.0139512/step Wall: 1826.88, 0.0140366/step, 0.276832 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 2917.9104 3118.8395 3099.3031 344.1769 -40.2662 -844.2587 0.0000 6653.7476 4310.3459 19559.7984 295.2313 15249.4525 19597.3410 299.8297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE adk-step2.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 2893.9436 3130.7337 3067.4536 306.4926 -40.7837 -823.6227 0.0000 6658.0684 4410.5643 19602.8498 302.0957 15192.2855 19638.9858 301.0860 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 2851.0397 3151.1075 3091.3341 329.1290 -41.8110 -851.6372 0.0000 6664.0660 4307.7491 19500.9773 295.0535 15193.2281 19542.5911 298.8007 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 2840.9972 3123.2474 3093.5614 320.1806 -40.8658 -820.9347 0.0000 6640.8242 4320.4340 19477.4443 295.9223 15157.0103 19516.8910 296.9035 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 2866.3461 3111.9423 3077.1047 340.5341 -40.6061 -796.9542 0.0000 6624.6177 4253.4782 19436.4628 291.3363 15182.9846 19473.3112 296.3079 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 2833.9714 3093.8432 3054.8439 329.2005 -39.3537 -826.2397 0.0000 6637.8940 4316.5455 19400.7051 295.6560 15084.1596 19441.6805 295.1372 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 2819.5350 3059.0357 3096.5007 327.8707 -37.9743 -811.1134 0.0000 6645.2325 4305.2816 19404.3685 294.8845 15099.0869 19444.2995 296.0637 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 2804.7758 3152.0879 3060.4910 316.2429 -40.9126 -817.1487 0.0000 6644.7766 4314.9929 19435.3059 295.5496 15120.3129 19470.9169 296.9431 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 2850.9221 3048.9266 3096.2772 320.0282 -39.0472 -815.2452 0.0000 6654.3972 4329.1913 19445.4504 296.5221 15116.2591 19483.4096 296.7170 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 2788.6286 3081.5978 3111.3461 336.0917 -38.8576 -793.8420 0.0000 6661.2270 4359.8701 19506.0617 298.6234 15146.1916 19539.3294 296.6345 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: 1829.83, 0.0140323/step Wall: 1841, 0.0141195/step, 0.274547 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 2759.5303 3139.8798 3084.9271 325.8571 -37.4990 -779.7378 0.0000 6651.6179 4307.1758 19451.7511 295.0142 15144.5753 19489.7120 298.4257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE adk-step2.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 2839.8535 3047.4161 3113.0966 337.7734 -41.9876 -811.9270 0.0000 6654.6835 4291.3289 19430.2376 293.9288 15138.9087 19471.4164 297.5400 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 2838.5510 3081.2286 3092.0019 315.0241 -42.0054 -831.2893 0.0000 6660.4901 4320.0708 19434.0718 295.8974 15114.0010 19473.8583 295.8714 LDB: ============= START OF LOAD BALANCING ============== 1845.28 LDB: ============== END OF LOAD BALANCING =============== 1845.28 LDB: =============== DONE WITH MIGRATION ================ 1845.28 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 2783.1254 3028.8801 3106.7697 326.8509 -40.1817 -783.8484 0.0000 6663.7041 4340.5063 19425.8063 297.2971 15085.3000 19469.0110 295.9287 LDB: ============= START OF LOAD BALANCING ============== 1846.68 LDB: ============== END OF LOAD BALANCING =============== 1846.68 LDB: =============== DONE WITH MIGRATION ================ 1846.68 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 2762.4060 3060.7453 3122.2792 305.6730 -39.1579 -791.1087 0.0000 6658.7067 4345.4404 19424.9840 297.6351 15079.5436 19467.5957 295.1727 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 2868.7509 3093.7538 3099.7457 321.9270 -39.7016 -845.5593 0.0000 6653.4245 4329.1289 19481.4699 296.5179 15152.3409 19525.3115 297.5106 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 2831.4462 3072.8907 3127.8542 336.4879 -39.2282 -805.9141 0.0000 6668.1171 4304.6851 19496.3389 294.8436 15191.6539 19534.3097 297.4939 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 2818.7590 3092.8929 3101.5209 338.7571 -40.3662 -789.7214 0.0000 6659.9698 4327.3053 19509.1175 296.3930 15181.8121 19547.7397 296.8453 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 2805.9448 3154.6979 3093.0103 324.6673 -40.5662 -813.2956 0.0000 6635.0911 4280.2689 19439.8185 293.1713 15159.5497 19477.8285 296.8571 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 2804.8981 3129.4409 3110.0431 317.9550 -40.2637 -771.9537 0.0000 6642.1063 4203.6838 19395.9098 287.9257 15192.2259 19427.9266 295.1014 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: 1844.23, 0.0144013/step Wall: 1855.49, 0.0144925/step, 0.277772 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 2904.4348 3081.3972 3097.6596 316.3274 -40.5754 -880.4408 0.0000 6633.8254 4270.6545 19383.2826 292.5127 15112.6281 19419.7022 293.6521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE adk-step2.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 2849.4310 3145.7098 3111.1374 312.7377 -39.6843 -847.8397 0.0000 6622.2872 4221.6651 19375.4440 289.1573 15153.7789 19414.9924 293.3412 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 2763.9945 3130.2385 3090.8618 331.4171 -38.6420 -810.4346 0.0000 6627.6354 4349.3830 19444.4538 297.9051 15095.0707 19482.8930 296.1619 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 2788.2065 3151.8326 3107.6037 319.4251 -39.6275 -816.6738 0.0000 6641.1041 4366.4657 19518.3364 299.0752 15151.8708 19555.4804 297.4228 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 2809.1887 3106.8180 3089.5453 300.1464 -38.1841 -779.3007 0.0000 6641.6938 4377.9614 19507.8688 299.8626 15129.9074 19544.6006 297.4537 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 2749.3959 3148.4737 3110.7861 330.3459 -39.0931 -793.4590 0.0000 6632.3715 4354.8992 19493.7200 298.2830 15138.8208 19530.1859 296.8769 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 2855.6975 3128.3130 3128.6823 326.8436 -40.0954 -797.5614 0.0000 6625.1741 4252.2682 19479.3218 291.2534 15227.0537 19518.8142 296.3498 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 2831.9990 3130.1304 3100.1929 305.1285 -41.3046 -892.4577 0.0000 6636.6354 4431.4978 19501.8217 303.5295 15070.3239 19539.9833 298.3641 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 2826.3818 3163.5793 3067.2272 323.0892 -41.0676 -886.4496 0.0000 6658.5788 4412.9653 19524.3044 302.2601 15111.3391 19566.5094 298.1492 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 2835.9434 3093.8142 3112.2408 335.1228 -39.3128 -823.6492 0.0000 6667.2802 4397.6632 19579.1025 301.2120 15181.4394 19615.2645 299.5552 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: 1859.04, 0.0148116/step Wall: 1870.4, 0.0149096/step, 0.281626 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 2828.1529 3177.7638 3130.7620 324.2268 -38.7172 -841.7757 0.0000 6650.5178 4370.0904 19601.0209 299.3235 15230.9305 19643.9640 300.9034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE adk-step2.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 2864.1494 3092.1927 3132.7342 324.4332 -38.2977 -865.7100 0.0000 6671.8915 4354.2387 19535.6320 298.2377 15181.3933 19574.0001 299.4048 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 2805.6994 3138.1318 3089.6397 322.9762 -37.7190 -801.6219 0.0000 6681.1686 4334.6845 19532.9591 296.8984 15198.2746 19569.6462 297.0008 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 2844.5253 3112.0078 3090.2604 314.2601 -38.7037 -823.0300 0.0000 6675.0595 4388.3471 19562.7265 300.5739 15174.3794 19598.0836 298.8615 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 2837.2153 3095.2526 3118.4008 321.0376 -38.6365 -766.5946 0.0000 6663.0631 4390.1483 19619.8866 300.6973 15229.7383 19663.7616 300.3555 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 2810.6929 3087.6982 3117.5578 340.7191 -37.4600 -816.6470 0.0000 6652.9906 4429.2297 19584.7814 303.3741 15155.5516 19623.4387 302.3701 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 2798.6383 3179.5163 3086.2699 342.0687 -37.3481 -808.7104 0.0000 6637.6129 4347.4208 19545.4684 297.7707 15198.0477 19582.9158 299.3895 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 2855.7864 3129.2339 3079.5337 331.7469 -37.0355 -842.2483 0.0000 6661.0921 4315.3599 19493.4691 295.5748 15178.1092 19530.0371 298.5417 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 2812.8588 3096.9398 3105.0776 331.1310 -38.9310 -785.0693 0.0000 6670.4849 4332.4961 19524.9879 296.7485 15192.4918 19560.9109 297.2324 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 2844.8312 3041.6128 3129.2767 332.2779 -39.7721 -813.7669 0.0000 6668.1792 4341.1983 19503.8371 297.3445 15162.6389 19542.7421 298.3585 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: 1873.96, 0.0149211/step Wall: 1885.42, 0.0150158/step, 0.27946 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 2871.7315 3136.7852 3130.9337 309.7138 -38.5582 -852.8124 0.0000 6657.3773 4357.5404 19572.7113 298.4639 15215.1709 19610.9590 297.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE adk-step2.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 2793.1457 3120.3624 3125.9498 333.5113 -39.6766 -789.7267 0.0000 6650.1125 4384.8169 19578.4954 300.3321 15193.6784 19617.6513 300.5031 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 2882.7863 3099.7721 3134.6615 314.7635 -37.0537 -801.3776 0.0000 6669.6843 4377.5388 19640.7751 299.8336 15263.2363 19680.0812 301.8614 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 2785.4763 3183.7266 3095.1358 325.5436 -37.3604 -781.5941 0.0000 6651.2556 4372.9823 19595.1658 299.5215 15222.1834 19638.3695 301.3725 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 2831.4028 3124.5635 3112.2537 341.7849 -38.2929 -763.0579 0.0000 6644.4119 4379.9692 19633.0354 300.0001 15253.0661 19672.7968 301.0410 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 2845.6366 3130.0198 3153.7090 338.9796 -38.1041 -845.1715 0.0000 6652.7657 4345.4937 19583.3286 297.6387 15237.8350 19618.7258 301.8638 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 2850.1400 3060.4885 3087.9716 336.9319 -38.8340 -792.3685 0.0000 6668.1290 4394.3905 19566.8489 300.9879 15172.4584 19607.7216 298.4896 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 2777.5546 3158.8007 3086.6827 314.5146 -38.4553 -817.4929 0.0000 6666.8647 4408.0515 19556.5208 301.9236 15148.4692 19593.2278 300.2561 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 2774.4067 3102.5486 3112.2066 321.1759 -38.2036 -831.3612 0.0000 6654.9261 4410.9771 19506.6761 302.1239 15095.6991 19551.4846 298.3511 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 2819.5092 3131.1601 3095.7119 323.0045 -39.3043 -793.4335 0.0000 6654.1608 4398.7810 19589.5898 301.2886 15190.8087 19623.3874 298.2224 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: 1887.45, 0.0134814/step Wall: 1898.98, 0.0135629/step, 0.248653 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 2856.2987 3039.4865 3059.4326 316.8827 -38.7380 -780.8790 0.0000 6664.6999 4413.5204 19530.7038 302.2981 15117.1834 19566.3577 299.2820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE adk-step2.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 2808.5360 3068.6045 3096.8755 327.3865 -38.7948 -806.0653 0.0000 6664.3509 4385.3994 19506.2926 300.3720 15120.8932 19545.3450 297.6997 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 2806.6538 3126.3135 3132.0457 324.0554 -36.7387 -816.6210 0.0000 6666.3502 4313.9836 19516.0426 295.4805 15202.0590 19549.2824 299.2077 LDB: ============= START OF LOAD BALANCING ============== 1903.24 LDB: ============== END OF LOAD BALANCING =============== 1903.24 LDB: =============== DONE WITH MIGRATION ================ 1903.24 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 2806.5592 3127.2210 3127.0241 338.4437 -38.2163 -827.1384 0.0000 6667.5235 4293.1840 19494.6009 294.0559 15201.4168 19532.8151 296.1703 LDB: ============= START OF LOAD BALANCING ============== 1904.64 LDB: ============== END OF LOAD BALANCING =============== 1904.64 LDB: =============== DONE WITH MIGRATION ================ 1904.64 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 2819.5499 3070.4560 3069.8832 322.9669 -37.6846 -764.9500 0.0000 6648.9895 4306.7019 19435.9128 294.9818 15129.2109 19476.4847 296.4789 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 2822.3229 3080.7285 3098.7442 329.5452 -38.6372 -757.6116 0.0000 6658.2794 4292.2968 19485.6681 293.9951 15193.3713 19522.8278 296.3682 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 2820.8614 3047.3027 3120.7185 314.4678 -39.0263 -778.9342 0.0000 6660.9030 4370.7616 19517.0544 299.3694 15146.2928 19556.0237 298.5347 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 2896.7615 3086.9252 3143.6870 342.7781 -38.7923 -839.6978 0.0000 6643.2446 4310.9793 19545.8855 295.2747 15234.9062 19587.4014 299.0208 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 2899.0073 3211.9929 3137.9388 341.3476 -38.6468 -883.4195 0.0000 6656.5268 4284.8129 19609.5599 293.4825 15324.7470 19651.4872 299.7652 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 2828.9249 3068.5412 3121.3877 324.5292 -38.1520 -793.3276 0.0000 6644.2301 4425.9488 19582.0823 303.1494 15156.1335 19620.7575 300.6413 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: 1901.24, 0.0137988/step Wall: 1912.87, 0.0138867/step, 0.250733 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 2821.5461 3086.7949 3120.0837 328.1833 -38.9773 -744.0036 0.0000 6646.3165 4318.4973 19538.4409 295.7897 15219.9437 19573.7276 299.3384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE adk-step2.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 2828.0087 3139.3782 3086.3209 340.3212 -37.5645 -830.1452 0.0000 6683.1784 4359.1307 19568.6285 298.5728 15209.4977 19601.0616 299.1070 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 2802.6259 3165.7135 3108.5425 314.4425 -39.1430 -829.2982 0.0000 6680.7029 4394.5689 19598.1550 301.0001 15203.5861 19640.4268 299.9593 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 2826.2968 3110.7060 3100.9991 315.6032 -36.9775 -809.0380 0.0000 6681.6489 4320.6761 19509.9145 295.9389 15189.2384 19547.3202 299.5021 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 2791.6873 3122.1351 3081.5067 342.1681 -38.5548 -810.8912 0.0000 6668.1289 4337.8828 19494.0628 297.1175 15156.1800 19531.8010 299.0501 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 2801.9225 3094.4369 3100.8122 328.0628 -39.3723 -824.8929 0.0000 6685.2148 4274.2341 19420.4181 292.7579 15146.1840 19453.2624 295.4375 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 2859.8541 3090.2093 3066.9792 303.2973 -40.0053 -848.3819 0.0000 6668.1965 4317.5953 19417.7445 295.7279 15100.1492 19458.2966 294.5905 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 2772.1481 3108.8232 3074.7141 321.9266 -40.0778 -848.9986 0.0000 6689.5439 4252.7979 19330.8775 291.2897 15078.0795 19371.8811 292.3856 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 2831.5811 3070.3547 3071.8001 335.8138 -38.9531 -857.3528 0.0000 6689.5195 4296.6172 19399.3805 294.2910 15102.7632 19439.4698 293.5081 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 2787.2331 3064.4448 3027.5135 299.8345 -37.6792 -807.7641 0.0000 6665.7799 4354.0301 19353.3925 298.2234 14999.3624 19394.3459 294.8950 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: 1914.77, 0.0135229/step Wall: 1926.48, 0.0136078/step, 0.241916 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 2796.1340 3095.9183 3071.9239 337.1666 -36.3723 -818.6331 0.0000 6655.0852 4285.9114 19387.1338 293.5577 15101.2224 19423.1789 294.6165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE adk-step2.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 2756.6107 3095.0091 3099.9567 320.6007 -36.1593 -842.6079 0.0000 6660.5669 4321.0700 19375.0469 295.9659 15053.9769 19417.2213 293.0487 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 2779.9216 3103.9370 3099.5914 330.3116 -37.0153 -855.1723 0.0000 6658.5790 4302.1820 19382.3350 294.6722 15080.1530 19420.4612 293.6542 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 2796.6416 3162.8733 3106.0137 325.0590 -38.5880 -835.1725 0.0000 6655.5309 4280.6627 19453.0206 293.1982 15172.3580 19488.5690 296.1844 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 2758.3395 3089.3657 3088.2819 336.3339 -38.7587 -846.1272 0.0000 6681.2335 4422.5361 19491.2047 302.9157 15068.6686 19532.2205 297.0496 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 2862.5228 3063.7976 3070.3372 322.3310 -38.2690 -830.7480 0.0000 6676.8313 4340.4885 19467.2914 297.2959 15126.8029 19503.2027 297.8307 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 2911.1007 3082.0388 3057.1588 329.4455 -37.9536 -869.0790 0.0000 6662.6086 4306.8445 19442.1643 294.9915 15135.3199 19482.4215 297.1826 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 2844.3165 3062.5544 3085.3653 338.6533 -37.0394 -774.9001 0.0000 6668.5682 4229.7570 19417.2753 289.7115 15187.5183 19454.4413 295.6169 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 2825.8153 3038.1562 3071.2510 314.5610 -39.2264 -765.7688 0.0000 6674.7461 4294.9006 19414.4350 294.1734 15119.5344 19445.7132 293.8950 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 2800.9380 3120.0220 3062.7321 329.8138 -39.3541 -847.2539 0.0000 6669.2834 4310.3038 19406.4851 295.2285 15096.1813 19442.4870 293.9529 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: 1928.27, 0.0135009/step Wall: 1940.06, 0.0135811/step, 0.23767 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 2770.2983 3086.9960 3079.6802 320.8460 -39.9112 -815.7727 0.0000 6669.8732 4322.3424 19394.3521 296.0530 15072.0097 19434.2209 294.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE adk-step2.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 2738.1790 3141.7876 3094.1564 332.2176 -38.1222 -776.1415 0.0000 6652.7369 4272.1903 19417.0041 292.6179 15144.8138 19449.0694 296.6290 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 2807.7359 3166.8003 3081.4001 314.0343 -39.3251 -832.1997 0.0000 6643.6688 4278.0211 19420.1357 293.0173 15142.1145 19452.9470 295.3108 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 2835.1789 3087.0358 3085.4236 327.0339 -38.9920 -845.1812 0.0000 6654.3599 4387.7782 19492.6371 300.5350 15104.8589 19532.5688 296.0757 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 2763.7701 3079.3247 3098.4688 330.2385 -38.1870 -815.7991 0.0000 6652.1514 4408.7770 19478.7444 301.9733 15069.9674 19517.4288 296.6548 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 2778.1106 3113.8773 3070.3869 327.1427 -38.5825 -821.5637 0.0000 6666.8302 4342.6271 19438.8286 297.4424 15096.2015 19473.1685 296.2377 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 2779.5286 3100.6324 3123.2259 345.5997 -38.3909 -775.8567 0.0000 6670.1879 4291.8715 19496.7983 293.9660 15204.9268 19536.2238 296.0706 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 2808.8674 3097.9896 3087.4912 317.5383 -39.7459 -826.1037 0.0000 6682.9796 4274.5152 19403.5318 292.7772 15129.0166 19445.6952 294.8347 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 2795.9347 3048.2927 3110.3886 329.7433 -40.4539 -861.3089 0.0000 6688.7128 4329.4732 19400.7825 296.5414 15071.3093 19438.1875 293.8428 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 2773.6088 3121.3151 3105.3201 324.6081 -38.8383 -869.6546 0.0000 6694.0421 4355.1729 19465.5743 298.3017 15110.4013 19501.5694 294.3986 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: 1941.87, 0.0136006/step Wall: 1953.74, 0.0136816/step, 0.235627 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 2776.6812 3074.3173 3124.9600 326.3411 -39.5496 -861.7460 0.0000 6694.7333 4333.4068 19429.1441 296.8109 15095.7373 19467.3985 295.6253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE adk-step2.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 2807.1367 3128.0907 3118.4562 326.0831 -39.3008 -853.2215 0.0000 6696.0334 4302.2828 19485.5607 294.6791 15183.2779 19521.3552 296.7504 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 2801.0320 3148.0378 3068.8041 322.0135 -38.7637 -841.4921 0.0000 6691.0604 4340.1633 19490.8552 297.2737 15150.6919 19526.2520 297.6106 LDB: ============= START OF LOAD BALANCING ============== 1957.99 LDB: ============== END OF LOAD BALANCING =============== 1957.99 LDB: =============== DONE WITH MIGRATION ================ 1957.99 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 2805.5593 3066.8992 3100.4700 324.8124 -39.1686 -832.3988 0.0000 6670.0863 4362.2890 19458.5489 298.7891 15096.2599 19496.0525 296.8078 LDB: ============= START OF LOAD BALANCING ============== 1959.44 LDB: ============== END OF LOAD BALANCING =============== 1959.44 LDB: =============== DONE WITH MIGRATION ================ 1959.44 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 2887.5351 3078.5520 3068.0466 322.1220 -39.3343 -835.8644 0.0000 6644.7286 4311.2611 19437.0466 295.2940 15125.7855 19475.6461 296.9710 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 2839.6912 3132.7066 3100.5483 313.6343 -39.2844 -845.3840 0.0000 6675.2410 4288.3380 19465.4909 293.7239 15177.1529 19505.6002 295.7038 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 2815.3672 3069.6016 3114.1527 329.7576 -38.6268 -805.7424 0.0000 6677.4437 4328.5187 19490.4724 296.4761 15161.9537 19528.4926 296.2292 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 2806.4239 3049.9998 3093.6574 342.0337 -38.4756 -791.0959 0.0000 6678.2409 4246.1748 19386.9590 290.8360 15140.7842 19420.0435 296.3496 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 2791.2814 3137.9024 3044.8064 320.3115 -40.0060 -841.0932 0.0000 6660.8359 4345.4871 19419.5256 297.6383 15074.0385 19459.6519 295.2924 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 2814.2476 3138.0485 3078.8541 321.6699 -38.5976 -878.5617 0.0000 6677.9052 4301.8775 19415.4436 294.6513 15113.5660 19456.2450 296.0950 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: 1955.56, 0.013691/step Wall: 1967.51, 0.0137766/step, 0.233436 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 2814.1460 3078.1649 3078.2970 326.0598 -39.3435 -820.0402 0.0000 6667.1537 4330.5367 19434.9743 296.6143 15104.4375 19476.8438 295.0191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE adk-step2.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 2797.4372 3061.2191 3103.1306 345.6569 -38.6844 -816.3869 0.0000 6681.9222 4380.9871 19515.2818 300.0698 15134.2947 19546.3314 296.6621 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 2828.9404 3081.0429 3111.5185 316.4233 -39.0447 -862.8425 0.0000 6679.8486 4373.8773 19489.7638 299.5828 15115.8865 19523.1373 297.4332 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 2796.3906 3021.0805 3082.0190 332.4599 -39.6837 -790.5079 0.0000 6662.2034 4408.3822 19472.3440 301.9462 15063.9617 19515.8137 298.1622 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 2824.3870 3103.9042 3088.0337 333.9342 -39.9956 -852.7606 0.0000 6658.7979 4348.5709 19464.8716 297.8495 15116.3008 19502.5739 296.9058 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 2799.2067 3124.1141 3106.6669 322.3859 -40.6877 -784.4025 0.0000 6655.5164 4317.3636 19500.1632 295.7120 15182.7996 19536.1005 297.0849 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 2813.3534 3152.8033 3095.1433 324.9061 -39.6032 -833.1904 0.0000 6648.7440 4414.6505 19576.8071 302.3756 15162.1566 19618.0278 299.2618 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 2838.9781 3090.2306 3076.9446 333.3475 -38.2254 -776.5831 0.0000 6635.9511 4308.1329 19468.7763 295.0798 15160.6434 19502.3460 298.4609 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 2805.4228 3088.5919 3101.8729 323.3022 -37.8164 -801.3913 0.0000 6649.8306 4276.9155 19406.7281 292.9416 15129.8127 19447.7783 296.1775 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 2849.0475 3128.9632 3061.1347 350.8623 -38.1704 -824.3587 0.0000 6637.6084 4313.2516 19478.3386 295.4304 15165.0870 19519.8414 295.9592 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: 1969.6, 0.0140373/step Wall: 1981.64, 0.0141234/step, 0.235391 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 2836.2991 3154.5714 3080.9344 311.0253 -39.6849 -831.9837 0.0000 6638.3234 4265.2687 19414.7538 292.1439 15149.4850 19450.5927 296.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE adk-step2.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 2785.9236 3142.1239 3061.7532 322.6273 -39.2004 -804.7353 0.0000 6651.2308 4335.7609 19455.4839 296.9721 15119.7230 19495.7371 296.6349 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 2881.8421 3083.2484 3091.4872 318.2945 -39.9901 -801.1566 0.0000 6649.8170 4271.5167 19455.0592 292.5718 15183.5425 19494.4196 295.3803 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 2808.4712 3082.9149 3107.0263 305.1832 -39.2490 -746.9124 0.0000 6644.5846 4347.6823 19509.7011 297.7887 15162.0189 19543.5254 299.1742 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 2796.3693 3098.5033 3107.9019 318.1094 -39.4831 -790.0651 0.0000 6653.3000 4292.7164 19437.3521 294.0238 15144.6356 19477.0408 296.8764 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 2841.5484 3112.4570 3111.4319 321.2523 -38.4310 -854.5730 0.0000 6659.4860 4372.7115 19525.8833 299.5030 15153.1717 19569.3035 297.5640 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 2906.7665 3118.2122 3127.5542 313.9419 -39.1177 -903.7418 0.0000 6650.7822 4403.0144 19577.4118 301.5786 15174.3974 19617.0593 300.6137 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 2815.4806 3196.5888 3111.7168 325.3103 -39.7984 -795.2683 0.0000 6655.8061 4341.8845 19611.7204 297.3915 15269.8359 19648.7804 301.3350 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 2852.0142 3122.0019 3093.3829 332.9044 -37.8677 -815.2517 0.0000 6647.1081 4436.0442 19630.3364 303.8409 15194.2922 19665.0526 303.0618 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 2804.9844 3131.3334 3108.8143 304.9026 -36.8392 -753.3492 0.0000 6644.5909 4417.9662 19622.4034 302.6027 15204.4372 19664.2025 301.4779 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: 1984.36, 0.0147647/step Wall: 1996.5, 0.014861/step, 0.243556 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 2855.2688 3104.2409 3091.8361 338.5492 -36.9895 -844.3133 0.0000 6660.2776 4379.5470 19548.4169 299.9712 15168.8699 19590.1056 301.8820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE adk-step2.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 2840.0824 3146.5781 3076.0437 326.3082 -37.4437 -824.3050 0.0000 6657.1499 4393.3287 19577.7424 300.9151 15184.4137 19611.5703 300.4602 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 2844.4812 3096.9031 3109.0698 320.5880 -38.9279 -800.6087 0.0000 6660.6077 4340.3113 19532.4245 297.2838 15192.1132 19572.2064 300.6146 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 2823.7860 3050.4968 3078.2827 308.5395 -38.3448 -844.5380 0.0000 6676.8892 4321.5383 19376.6497 295.9980 15055.1115 19412.8086 296.5093 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 2783.5376 3048.0198 3111.4043 341.3923 -37.5047 -822.7074 0.0000 6665.8376 4338.3692 19428.3488 297.1508 15089.9796 19470.9187 294.2247 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 2804.3091 3120.5805 3092.6962 305.2685 -37.9238 -749.1931 0.0000 6659.5767 4292.2599 19487.5740 293.9926 15195.3140 19524.2550 297.6173 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 2853.7907 3097.2882 3092.7914 313.3950 -36.9677 -863.6543 0.0000 6655.8679 4383.7172 19496.2285 300.2568 15112.5113 19535.1273 298.5118 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 2860.7446 3125.9738 3116.2648 308.8647 -37.1465 -841.8770 0.0000 6658.8839 4302.0992 19493.8075 294.6665 15191.7083 19539.1862 297.9697 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 2835.1827 3058.2851 3122.6358 326.7549 -37.5016 -832.4753 0.0000 6668.8785 4293.7441 19435.5041 294.0942 15141.7600 19473.6224 296.5769 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 2836.8763 3079.9398 3098.4872 330.8275 -37.4394 -834.2538 0.0000 6650.2363 4347.2891 19471.9630 297.7617 15124.6740 19512.4308 296.4708 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: 1998.82, 0.0144598/step Wall: 2011.05, 0.0145543/step, 0.234486 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 2776.3873 3180.6508 3076.1490 325.5505 -37.2419 -757.4222 0.0000 6642.1973 4360.1475 19566.4182 298.6424 15206.2708 19599.8574 298.0290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE adk-step2.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 2799.0637 3163.6317 3086.8489 309.0138 -37.0173 -785.1603 0.0000 6641.7837 4330.3118 19508.4759 296.5989 15178.1642 19546.7790 298.9741 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 2847.0078 3172.3495 3112.0034 316.6684 -38.0741 -819.0841 0.0000 6643.2802 4283.2708 19517.4220 293.3769 15234.1512 19560.8263 297.1781 LDB: ============= START OF LOAD BALANCING ============== 2015.22 LDB: ============== END OF LOAD BALANCING =============== 2015.22 LDB: =============== DONE WITH MIGRATION ================ 2015.22 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 2866.4572 3138.7285 3057.0333 317.7228 -36.8438 -851.1661 0.0000 6666.3392 4374.4907 19532.7617 299.6249 15158.2710 19574.7792 298.5656 LDB: ============= START OF LOAD BALANCING ============== 2016.6 LDB: ============== END OF LOAD BALANCING =============== 2016.6 LDB: =============== DONE WITH MIGRATION ================ 2016.6 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 2890.0796 3135.3229 3075.1868 304.7625 -37.9634 -830.5295 0.0000 6647.4228 4298.7355 19483.0172 294.4361 15184.2817 19516.4066 298.9605 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 2811.4674 3098.5712 3072.8933 306.4578 -39.3904 -765.4198 0.0000 6652.9702 4359.6923 19497.2420 298.6113 15137.5497 19531.5349 296.5728 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 2798.2394 3106.5237 3065.8569 338.4964 -39.8573 -851.8040 0.0000 6686.6795 4350.1084 19454.2430 297.9548 15104.1346 19500.0069 296.7734 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 2900.8447 3089.5644 3086.6553 313.4413 -38.5316 -841.4824 0.0000 6666.9779 4275.1868 19452.6565 292.8232 15177.4697 19489.5851 295.6642 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 2830.6388 3096.1807 3089.6771 314.0545 -38.8828 -841.0098 0.0000 6639.2779 4353.1943 19443.1306 298.1662 15089.9363 19484.2918 297.0613 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 2868.1815 3151.2943 3104.6606 308.0521 -37.8462 -876.7733 0.0000 6634.6563 4236.2997 19388.5251 290.1597 15152.2254 19428.6454 295.9870 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: 2012.39, 0.0135715/step Wall: 2024.71, 0.0136549/step, 0.216203 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 2856.7606 3068.5134 3111.0714 306.1219 -38.1949 -818.0202 0.0000 6622.7013 4300.1231 19409.0766 294.5311 15108.9536 19445.9661 296.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE adk-step2.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 2825.4840 3077.5298 3098.9237 330.9195 -38.5785 -834.3253 0.0000 6618.9686 4279.6851 19358.6069 293.1313 15078.9218 19395.7158 293.9601 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 2841.2516 3112.7507 3113.1550 303.8346 -37.5742 -847.7949 0.0000 6615.2266 4330.3017 19431.1511 296.5982 15100.8494 19472.5503 294.5125 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 2757.7176 3145.5690 3116.6537 328.2772 -38.8385 -793.3123 0.0000 6627.0097 4272.1214 19415.1976 292.6132 15143.0762 19452.4876 296.4639 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 2790.8228 3167.6204 3096.0313 318.4035 -39.2661 -777.0301 0.0000 6617.4056 4293.0359 19467.0233 294.0457 15173.9874 19504.7653 295.2586 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 2850.7514 3104.8332 3130.7558 332.4738 -38.8722 -847.2551 0.0000 6640.8222 4325.5704 19499.0794 296.2741 15173.5090 19536.8848 297.2687 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 2867.5281 3085.0713 3142.6468 336.2454 -38.0496 -882.9844 0.0000 6633.7494 4355.9241 19500.1311 298.3532 15144.2069 19540.3652 298.8124 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 2840.5318 3112.2467 3129.6920 336.6493 -39.2316 -815.6401 0.0000 6622.4690 4323.8254 19510.5426 296.1546 15186.7172 19547.9885 299.1714 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 2766.9452 3106.1720 3129.7320 322.2842 -39.3641 -779.2910 0.0000 6618.2329 4357.2109 19481.9221 298.4413 15124.7112 19513.9342 297.7614 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 2745.1378 3100.3299 3126.4260 325.3679 -38.2747 -790.5811 0.0000 6616.3605 4363.4383 19448.2046 298.8678 15084.7662 19487.1609 297.0710 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: 2025.78, 0.0133889/step Wall: 2038.18, 0.0134693/step, 0.209523 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 2805.3144 3126.0863 3109.8710 355.4980 -36.9099 -886.2883 0.0000 6637.8589 4365.7249 19477.1554 299.0245 15111.4305 19517.8938 296.4928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE adk-step2.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 2793.7731 3160.9900 3079.7492 339.5566 -37.2049 -830.7000 0.0000 6656.3187 4345.1864 19507.6692 297.6177 15162.4828 19547.9015 297.1204 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 2821.6417 3128.0822 3073.3511 315.7565 -38.5149 -772.8052 0.0000 6654.5179 4326.6190 19508.6484 296.3460 15182.0294 19542.9376 297.8289 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 2778.1113 3091.0147 3122.9196 320.8326 -38.8849 -782.3688 0.0000 6626.9587 4333.1637 19451.7467 296.7942 15118.5830 19490.6310 295.9681 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 2859.7132 3055.9851 3083.3332 304.2798 -38.2017 -765.0638 0.0000 6648.1833 4339.5704 19487.7996 297.2330 15148.2292 19524.2201 296.6177 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 2823.0820 3113.3966 3094.3486 322.8490 -38.1339 -789.6255 0.0000 6645.2725 4320.8756 19492.0649 295.9526 15171.1893 19531.8181 298.0381 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 2829.4090 3142.1647 3115.8710 325.1567 -37.7611 -743.8040 0.0000 6624.6138 4243.0452 19498.6952 290.6217 15255.6500 19537.0170 298.0570 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 2862.6028 3093.6506 3131.0662 312.3107 -37.8332 -854.1087 0.0000 6641.0351 4373.7221 19522.4456 299.5722 15148.7236 19566.5935 297.8861 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 2819.8368 3116.6299 3118.7038 325.0973 -39.6837 -840.1284 0.0000 6626.9315 4408.3682 19535.7554 301.9453 15127.3872 19578.3215 299.5483 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 2936.8057 3063.5782 3104.5526 326.3457 -38.4179 -807.1438 0.0000 6634.4756 4365.3107 19585.5067 298.9961 15220.1961 19623.5253 300.2507 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: 2039.62, 0.013834/step Wall: 2052.1, 0.0139197/step, 0.212662 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 2874.9394 3088.1329 3077.4709 332.2751 -39.2493 -829.9851 0.0000 6663.4667 4455.8720 19622.9226 305.1990 15167.0506 19658.2406 300.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE adk-step2.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 2760.6098 3131.0917 3093.8855 320.3100 -39.8843 -845.6017 0.0000 6673.6100 4380.3292 19474.3502 300.0248 15094.0210 19517.5726 299.0028 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 2851.9492 3043.6852 3109.6836 338.3385 -39.4122 -817.3807 0.0000 6660.1687 4316.1277 19463.1600 295.6274 15147.0323 19495.8154 296.8704 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 2873.7013 3113.6128 3120.7601 323.8875 -38.3445 -857.3530 0.0000 6657.2151 4396.7609 19590.2403 301.1502 15193.4794 19626.4991 299.1043 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 2844.6522 3074.3997 3118.9602 344.9587 -38.6195 -746.1558 0.0000 6632.5127 4385.7193 19616.4274 300.3939 15230.7081 19645.7505 301.9112 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 2833.9114 3110.5131 3143.6604 318.1551 -38.9028 -783.7609 0.0000 6623.8401 4366.3577 19573.7742 299.0678 15207.4165 19606.1176 302.3899 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 2762.9484 3081.0181 3108.2775 314.0628 -40.7653 -748.1713 0.0000 6621.7465 4436.6855 19535.8022 303.8848 15099.1166 19570.5219 299.6291 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 2908.5872 3141.9426 3086.0382 334.0783 -39.7640 -833.3732 0.0000 6616.9147 4323.0831 19537.5069 296.1038 15214.4239 19579.2323 297.8643 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 2827.7981 3099.6652 3119.7555 319.7425 -39.0364 -829.3782 0.0000 6623.1630 4444.5419 19566.2517 304.4229 15121.7099 19611.8480 299.9773 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 2844.8476 3127.5805 3116.9148 331.6359 -40.1075 -821.6537 0.0000 6619.6864 4398.4465 19577.3505 301.2657 15178.9041 19616.1066 301.7809 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: 2053.18, 0.0135641/step Wall: 2065.75, 0.0136492/step, 0.204737 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 2806.8621 3088.5542 3096.0382 316.2327 -38.6308 -770.0184 0.0000 6627.1192 4373.6280 19499.7851 299.5658 15126.1571 19536.3785 299.0194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE adk-step2.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 2870.2417 3144.3890 3085.0045 346.2171 -39.5315 -903.4318 0.0000 6628.8113 4319.0669 19450.7672 295.8287 15131.7002 19489.4296 297.5899 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 2886.1037 3072.5600 3123.7502 325.0143 -39.6538 -829.9281 0.0000 6637.3070 4358.0723 19533.2256 298.5003 15175.1532 19577.0014 297.7469 LDB: ============= START OF LOAD BALANCING ============== 2069.89 LDB: ============== END OF LOAD BALANCING =============== 2069.89 LDB: =============== DONE WITH MIGRATION ================ 2069.89 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 2824.1104 3126.2799 3127.4623 324.2018 -40.4393 -743.8275 0.0000 6658.7311 4335.8157 19612.3345 296.9759 15276.5188 19647.6158 300.2252 LDB: ============= START OF LOAD BALANCING ============== 2071.23 LDB: ============== END OF LOAD BALANCING =============== 2071.23 LDB: =============== DONE WITH MIGRATION ================ 2071.24 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 2860.8870 3097.2950 3123.1379 321.4031 -39.0112 -765.8470 0.0000 6647.1397 4391.4332 19636.4377 300.7853 15245.0046 19671.1760 300.7015 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 2838.2554 3152.0732 3113.7312 316.5624 -37.8146 -824.4618 0.0000 6647.3489 4357.0192 19562.7140 298.4282 15205.6947 19603.4321 300.8923 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 2818.8902 3120.6533 3155.4716 317.6037 -39.4046 -814.8749 0.0000 6642.4084 4393.4474 19594.1949 300.9233 15200.7476 19634.9080 300.4065 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 2819.8669 3103.6231 3135.2544 320.7010 -39.3646 -793.4193 0.0000 6648.0748 4389.3058 19584.0421 300.6396 15194.7363 19627.4528 300.9045 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 2824.0429 3094.7219 3135.3653 334.7454 -39.4587 -825.4151 0.0000 6631.4610 4453.0568 19608.5196 305.0061 15155.4628 19650.0761 301.6370 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 2824.5407 3159.9561 3132.6751 347.0305 -39.5762 -804.1824 0.0000 6637.4280 4350.5878 19608.4595 297.9877 15257.8717 19654.8902 303.1044 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: 2066.75, 0.0135693/step Wall: 2079.4, 0.0136536/step, 0.201011 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 2799.3811 3125.8040 3104.7325 316.4178 -39.0705 -738.6682 0.0000 6638.9519 4378.7225 19586.2712 299.9147 15207.5487 19623.0775 300.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE adk-step2.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 2890.9812 3082.0973 3103.1292 306.0109 -38.2987 -783.1315 0.0000 6662.4211 4440.5512 19663.7607 304.1496 15223.2096 19704.4253 301.4249 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 2808.6484 3128.1886 3086.9044 299.9462 -37.8444 -805.0590 0.0000 6666.1396 4447.0565 19593.9803 304.5952 15146.9238 19629.2814 301.6703 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 2877.6810 3140.6465 3104.7050 315.7090 -37.7911 -845.3199 0.0000 6673.3667 4299.6706 19528.6677 294.5002 15228.9971 19565.8884 299.7572 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 2750.6145 3045.0935 3114.1387 328.9981 -38.7548 -761.3553 0.0000 6664.6476 4450.7208 19554.1030 304.8461 15103.3822 19593.8401 298.8794 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 2876.8092 3073.4800 3146.0164 307.3697 -37.3799 -815.6430 0.0000 6636.5394 4362.3840 19549.5757 298.7956 15187.1918 19587.9976 300.3098 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 2847.2649 3106.3270 3111.8533 331.7680 -38.3005 -855.8873 0.0000 6650.3814 4415.4637 19568.8705 302.4312 15153.4069 19609.8015 298.9991 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 2797.9383 3073.5748 3148.4966 326.0456 -39.6121 -804.4622 0.0000 6653.6697 4380.0113 19535.6619 300.0030 15155.6507 19573.6903 299.3154 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 2837.1336 3111.2194 3101.9334 321.4652 -38.5523 -842.7611 0.0000 6645.9356 4349.6774 19486.0513 297.9253 15136.3739 19529.9388 297.6224 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 2804.3055 3073.9066 3109.4762 336.7775 -39.8538 -779.7084 0.0000 6645.9776 4307.0046 19457.8858 295.0025 15150.8811 19492.0235 297.3763 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: 2080.2, 0.0134472/step Wall: 2092.93, 0.0135279/step, 0.195403 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 2833.5296 3118.2302 3090.4150 297.6093 -38.1401 -822.4205 0.0000 6647.0562 4363.6027 19489.8823 298.8791 15126.2796 19529.1541 295.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE adk-step2.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 2840.4784 3086.9383 3132.0497 347.7847 -38.3747 -804.8392 0.0000 6645.0535 4303.0996 19512.1903 294.7350 15209.0906 19551.7416 297.4296 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 2865.9294 3082.8092 3099.2823 350.3918 -37.9624 -830.2883 0.0000 6646.5714 4372.0176 19548.7510 299.4555 15176.7334 19585.6570 298.3112 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 2829.0234 3122.5511 3117.3334 318.8341 -38.9011 -810.1621 0.0000 6649.4755 4349.3942 19537.5486 297.9059 15188.1544 19574.8346 299.8257 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 2873.4934 3105.1996 3112.1843 322.5009 -38.3144 -835.4844 0.0000 6663.3462 4375.0997 19578.0253 299.6666 15202.9256 19618.8940 299.7302 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 2861.8111 3132.7447 3105.0302 326.2939 -38.1039 -853.6561 0.0000 6674.1450 4350.9325 19559.1973 298.0113 15208.2649 19603.0801 299.8872 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 2828.2106 3142.9301 3107.2875 337.5374 -38.0936 -836.0024 0.0000 6670.3370 4429.8388 19642.0455 303.4159 15212.2066 19685.3577 301.2255 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 2806.7625 3171.6259 3108.2794 306.6917 -37.9539 -783.4354 0.0000 6672.2420 4393.8283 19638.0404 300.9494 15244.2121 19679.3480 301.6350 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 2846.9239 3142.8975 3083.2219 328.0127 -38.6398 -797.9703 0.0000 6650.7668 4476.6645 19691.8774 306.6231 15215.2129 19732.9642 303.2071 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 2835.2836 3164.3305 3137.0909 328.5072 -38.2905 -829.5093 0.0000 6652.7076 4405.5828 19655.7027 301.7545 15250.1199 19694.5198 302.6440 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: 2093.88, 0.013684/step Wall: 2106.7, 0.0137679/step, 0.195046 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 2854.7154 3150.2503 3098.5802 330.3548 -37.6086 -837.6202 0.0000 6673.5294 4447.0229 19679.2241 304.5929 15232.2013 19722.9976 303.0341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE adk-step2.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 2883.2975 3117.8160 3097.1058 337.7099 -38.1088 -843.0755 0.0000 6681.7522 4359.5713 19596.0684 298.6030 15236.4971 19641.6709 301.8933 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 2924.2749 3098.1955 3084.4753 314.0546 -38.5281 -832.0485 0.0000 6683.7950 4414.5245 19648.7432 302.3669 15234.2187 19692.2874 302.5076 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 2822.8038 3159.6267 3112.8495 325.3482 -37.5345 -837.6866 0.0000 6673.1525 4389.6452 19608.2049 300.6629 15218.5597 19652.0221 301.4180 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 2861.5471 3203.0369 3096.6679 304.4238 -39.2577 -862.8263 0.0000 6668.1099 4355.0176 19586.7192 298.2911 15231.7015 19631.0703 300.7061 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 2821.1552 3190.3623 3126.7139 343.1810 -38.6971 -837.2559 0.0000 6662.5088 4419.6434 19687.6115 302.7175 15267.9681 19729.3726 300.0546 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 2811.5932 3135.5502 3136.0106 320.5723 -37.9065 -801.7997 0.0000 6662.2903 4404.4551 19630.7656 301.6772 15226.3104 19673.4125 302.7388 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 2827.2067 3129.1684 3116.3565 339.1166 -37.4308 -850.8539 0.0000 6651.6669 4410.9488 19586.1793 302.1220 15175.2305 19624.2239 303.1655 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 2830.2046 3117.7233 3123.0517 339.0576 -38.2452 -854.5315 0.0000 6639.9714 4440.1143 19597.3462 304.1197 15157.2319 19635.8841 300.5255 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 2906.6872 3131.6651 3133.3074 325.6527 -38.5825 -823.5031 0.0000 6637.7831 4338.4110 19611.4209 297.1536 15273.0098 19647.6161 301.6282 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: 2107.28, 0.0134035/step Wall: 2120.18, 0.0134843/step, 0.187282 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 2896.8603 3098.1447 3151.0418 332.5396 -38.6047 -852.1555 0.0000 6652.6600 4390.0424 19630.5287 300.6901 15240.4863 19667.1115 300.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE adk-step2.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 2819.1597 3133.5291 3104.0367 325.2825 -37.1715 -775.2245 0.0000 6675.3032 4411.7891 19656.7043 302.1796 15244.9152 19694.1718 301.6637 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 2816.3803 3102.8759 3152.5305 320.6487 -36.8470 -815.4536 0.0000 6666.5745 4424.8148 19631.5239 303.0717 15206.7092 19667.8858 302.8889 LDB: ============= START OF LOAD BALANCING ============== 2124.42 LDB: ============== END OF LOAD BALANCING =============== 2124.42 LDB: =============== DONE WITH MIGRATION ================ 2124.42 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 2943.7658 3109.9161 3118.0745 320.7625 -37.4125 -885.0651 0.0000 6652.3979 4425.1947 19647.6340 303.0978 15222.4393 19688.2247 302.2008 LDB: ============= START OF LOAD BALANCING ============== 2125.78 LDB: ============== END OF LOAD BALANCING =============== 2125.78 LDB: =============== DONE WITH MIGRATION ================ 2125.78 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 2882.5688 3120.8649 3134.8726 320.7644 -36.7579 -857.6061 0.0000 6645.6732 4443.9687 19654.3485 304.3837 15210.3798 19693.3872 302.2133 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 2845.5014 3109.0799 3084.1890 327.7102 -37.2338 -833.4684 0.0000 6648.8918 4465.6564 19610.3267 305.8691 15144.6702 19653.8421 303.2259 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 2801.9295 3118.8308 3135.6362 337.7043 -37.4569 -767.3853 0.0000 6651.6558 4415.1367 19656.0511 302.4089 15240.9144 19694.0469 302.4333 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 2827.5960 3071.0443 3133.9583 321.9426 -37.2672 -759.1971 0.0000 6673.6380 4389.2771 19620.9920 300.6376 15231.7149 19661.8002 302.0327 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 2877.3342 3167.8531 3134.3469 304.1377 -37.8462 -862.9909 0.0000 6665.0711 4417.8785 19665.7844 302.5966 15247.9059 19712.8795 300.7790 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 2924.8051 3057.4121 3147.2516 325.8323 -37.8606 -842.2678 0.0000 6666.8643 4484.3003 19726.3375 307.1461 15242.0372 19771.3590 303.3411 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: 2120.84, 0.0135511/step Wall: 2133.81, 0.0136347/step, 0.185583 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 2827.1729 3118.0249 3120.9560 316.2631 -37.4932 -767.1851 0.0000 6669.4391 4369.6400 19616.8177 299.2926 15247.1777 19653.5734 300.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE adk-step2.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 2895.3725 3074.9601 3111.5745 325.3342 -36.0722 -826.5050 0.0000 6672.6848 4454.6044 19671.9533 305.1121 15217.3489 19704.1128 301.4581 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 2812.7693 3157.8030 3090.1450 321.8506 -37.7205 -848.3356 0.0000 6644.5883 4461.9984 19603.0984 305.6186 15141.1001 19647.5957 301.1665 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 2853.2496 3084.9835 3113.5338 318.5293 -39.4779 -801.9946 0.0000 6643.4972 4394.0867 19566.4077 300.9671 15172.3210 19604.7242 301.9817 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 2849.8289 3090.5829 3100.7540 331.7430 -37.8276 -798.1553 0.0000 6646.0369 4394.4012 19577.3640 300.9886 15182.9628 19618.4804 300.3093 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 2879.4293 3103.2824 3095.3350 332.4115 -38.8378 -820.1031 0.0000 6645.8623 4386.4865 19583.8661 300.4465 15197.3796 19624.2908 300.7401 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 2890.8807 3087.2170 3125.9676 342.9449 -39.4442 -851.8595 0.0000 6652.0411 4416.6247 19624.3723 302.5108 15207.7476 19663.3899 301.0304 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 2816.4319 3138.4815 3092.2680 321.0875 -38.3278 -822.8184 0.0000 6662.0588 4423.9690 19593.1504 303.0138 15169.1814 19632.5645 302.1026 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 2807.3271 3072.0462 3087.8418 299.0068 -37.6533 -772.7625 0.0000 6675.8927 4398.8124 19530.5110 301.2907 15131.6987 19571.1887 299.6468 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 2856.6212 3096.3382 3093.3423 323.0708 -39.0064 -881.2795 0.0000 6667.2278 4388.0902 19504.4046 300.5563 15116.3144 19546.8109 298.1733 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: 2134.29, 0.0134551/step Wall: 2147.35, 0.0135373/step, 0.180498 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 2818.4927 3095.7938 3121.6927 319.0485 -38.6227 -812.4281 0.0000 6652.5659 4371.8894 19528.4322 299.4467 15156.5428 19568.5331 296.6143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE adk-step2.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 2852.5256 3107.9504 3099.8201 305.5541 -36.8381 -791.7154 0.0000 6635.8630 4369.9528 19543.1125 299.3140 15173.1596 19584.8537 298.6339 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 2846.2071 3080.9557 3120.6680 310.2251 -35.7460 -775.1785 0.0000 6635.7896 4373.3960 19556.3170 299.5499 15182.9210 19591.0090 299.0551 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 2823.5022 3156.9630 3108.8706 337.2238 -36.7362 -800.0385 0.0000 6627.9630 4320.8362 19538.5841 295.9499 15217.7479 19580.1502 298.7437 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 2822.3229 3076.1433 3101.9897 324.1422 -35.7528 -802.8861 0.0000 6650.0238 4392.3611 19528.3440 300.8489 15135.9830 19566.5501 299.3107 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 2853.8128 3137.6310 3121.0930 315.5760 -36.3815 -847.0318 0.0000 6655.5433 4332.2598 19532.5027 296.7323 15200.2429 19569.9173 299.4484 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 2839.3707 3091.1824 3055.6070 334.3536 -37.1207 -810.9670 0.0000 6653.3739 4403.1574 19528.9574 301.5883 15125.8000 19561.2163 300.2543 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 2877.6230 3036.9078 3073.2018 325.3042 -36.4424 -807.1289 0.0000 6667.5593 4414.0084 19551.0332 302.3316 15137.0248 19587.9858 299.8612 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 2830.9759 3122.7131 3135.2845 336.0934 -36.9093 -820.1657 0.0000 6662.4233 4373.9050 19604.3201 299.5847 15230.4152 19639.1377 300.5595 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 2866.4593 3097.6076 3122.7072 317.4626 -36.4711 -832.7052 0.0000 6677.0725 4418.4139 19630.5468 302.6333 15212.1329 19671.8898 300.8491 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: 2147.93, 0.013642/step Wall: 2161.07, 0.0137225/step, 0.179155 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 2840.9942 3139.4202 3101.5969 339.2217 -36.3919 -855.6428 0.0000 6686.9012 4383.0480 19599.1475 300.2110 15216.0995 19636.6877 300.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE adk-step2.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 2803.3925 3173.3785 3130.5920 296.0250 -38.2102 -846.3157 0.0000 6666.1863 4432.0342 19617.0826 303.5662 15185.0484 19657.2515 300.0094 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 2802.5946 3161.9970 3114.3005 322.9741 -37.1604 -809.1194 0.0000 6650.4798 4367.8803 19573.9466 299.1721 15206.0663 19615.8416 300.6844 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 2847.2830 3108.2040 3162.6269 330.6717 -36.1922 -811.7486 0.0000 6631.6518 4429.3461 19661.8427 303.3821 15232.4966 19696.9313 302.2371 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 2902.5610 3152.2967 3141.3254 336.2066 -36.5171 -863.4887 0.0000 6621.8108 4440.3263 19694.5209 304.1342 15254.1946 19733.0854 305.1872 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 2883.7116 3197.1633 3104.9659 322.1626 -36.0012 -777.2119 0.0000 6618.3822 4393.4649 19706.6375 300.9245 15313.1726 19744.3216 304.6199 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 2866.7295 3153.4201 3103.1721 317.9785 -36.9539 -810.9592 0.0000 6626.9631 4430.2636 19650.6138 303.4450 15220.3502 19695.2924 304.7363 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 2826.9004 3237.3152 3111.3056 319.7353 -37.0825 -802.9430 0.0000 6631.6574 4415.4144 19702.3028 302.4279 15286.8884 19737.3552 303.2133 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 2852.9839 3199.5834 3113.6828 330.7951 -37.1247 -777.2747 0.0000 6637.2237 4454.9848 19774.8544 305.1382 15319.8696 19813.1814 306.3485 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 2866.2607 3147.7609 3099.7682 328.8126 -37.1052 -813.5074 0.0000 6650.9827 4480.2019 19723.1744 306.8654 15242.9725 19768.5133 306.4577 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: 2162, 0.0140637/step Wall: 2175.22, 0.014146/step, 0.180755 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 2826.9377 3196.8896 3106.6636 333.0517 -37.7235 -835.3708 0.0000 6629.9100 4419.2007 19639.5590 302.6872 15220.3583 19677.3809 303.9847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE adk-step2.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 2853.8744 3096.2367 3130.1763 344.3365 -36.8036 -818.3269 0.0000 6653.2130 4373.0464 19595.7527 299.5259 15222.7064 19630.8830 303.7378 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 2888.2334 3125.8919 3102.1249 326.1359 -35.4470 -849.9300 0.0000 6655.3428 4321.0938 19533.4457 295.9675 15212.3519 19569.5873 298.6619 LDB: ============= START OF LOAD BALANCING ============== 2179.75 LDB: ============== END OF LOAD BALANCING =============== 2179.75 LDB: =============== DONE WITH MIGRATION ================ 2179.75 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 2851.4432 3102.3387 3097.5096 333.9011 -35.4203 -797.5388 0.0000 6662.5691 4345.1541 19559.9567 297.6155 15214.8027 19602.1347 298.5715 LDB: ============= START OF LOAD BALANCING ============== 2181.35 LDB: ============== END OF LOAD BALANCING =============== 2181.35 LDB: =============== DONE WITH MIGRATION ================ 2181.36 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 2829.3421 3106.7245 3105.1597 307.4368 -34.7096 -840.8902 0.0000 6651.6805 4436.1753 19560.9191 303.8499 15124.7438 19604.5946 300.2890 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 2857.4671 3073.0655 3109.6522 329.3682 -36.7797 -828.9003 0.0000 6658.9198 4435.4523 19598.2451 303.8003 15162.7928 19632.7656 301.3464 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 2859.0642 3085.8601 3123.2178 341.4107 -37.5860 -805.5862 0.0000 6667.7310 4352.6501 19586.7617 298.1289 15234.1117 19624.5481 299.8789 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 2832.4634 3148.8084 3076.9032 316.1456 -37.2853 -821.6362 0.0000 6662.9643 4322.6417 19501.0052 296.0735 15178.3635 19539.8542 299.4325 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 2839.8865 3054.9779 3129.9355 317.5129 -36.0306 -826.5774 0.0000 6642.5853 4437.8698 19560.1599 303.9659 15122.2900 19599.1341 298.6244 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 2834.9706 3102.1500 3109.4045 311.9010 -39.5326 -805.8395 0.0000 6653.7313 4388.7751 19555.5605 300.6033 15166.7854 19602.2267 301.0087 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: 2177.61, 0.0156117/step Wall: 2190.93, 0.0157095/step, 0.196369 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 2855.7970 3169.6077 3085.3439 315.8040 -38.8167 -795.0493 0.0000 6657.6144 4343.2221 19593.5232 297.4832 15250.3011 19633.5896 299.5619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE adk-step2.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 2866.5200 3067.6255 3078.0057 325.0498 -38.2519 -803.7127 0.0000 6642.0097 4381.5761 19518.8221 300.1102 15137.2459 19557.0040 298.4652 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 2844.9433 3087.5547 3095.3770 320.6270 -38.1384 -836.3319 0.0000 6658.5723 4352.0335 19484.6375 298.0867 15132.6039 19522.3974 296.6654 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 2853.2670 3094.4085 3085.7547 303.4111 -39.4598 -834.0181 0.0000 6655.4199 4448.0345 19566.8178 304.6621 15118.7833 19609.0505 299.5902 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 2844.2734 3132.4069 3115.5848 320.2252 -38.3962 -832.6876 0.0000 6649.7687 4402.9785 19594.1536 301.5761 15191.1752 19633.2213 300.4545 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 2870.4505 3126.0705 3105.7929 304.7297 -37.8891 -802.8483 0.0000 6650.0784 4414.9671 19631.3515 302.3972 15216.3845 19678.7598 301.8307 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 2953.5447 3102.3010 3117.9160 325.0776 -37.6250 -850.4740 0.0000 6662.1386 4321.2717 19594.1505 295.9797 15272.8788 19634.1271 301.8291 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 2849.1182 3094.3412 3138.4169 331.8966 -38.1448 -820.9703 0.0000 6660.8934 4387.8886 19603.4399 300.5425 15215.5513 19643.4719 300.0445 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 2833.1485 3133.6084 3107.0226 324.5341 -38.6218 -817.9352 0.0000 6652.4202 4421.7563 19615.9331 302.8623 15194.1768 19655.2796 300.2465 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 2867.6491 3149.3229 3100.2803 317.9252 -38.0692 -770.8072 0.0000 6669.7023 4363.3411 19659.3444 298.8612 15296.0034 19698.3904 302.9636 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: 2193.38, 0.0157695/step Wall: 2206.8, 0.0158694/step, 0.193959 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 2823.8063 3154.8124 3115.9506 320.4439 -36.5318 -850.3829 0.0000 6674.5097 4405.7150 19608.3232 301.7635 15202.6082 19653.2585 302.4294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE adk-step2.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 2813.3037 3077.0052 3085.8973 338.3154 -36.2789 -801.8297 0.0000 6648.7453 4455.0556 19580.2140 305.1430 15125.1583 19618.9077 301.9458 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 2832.8525 3111.9154 3147.9165 318.1310 -35.9072 -806.3398 0.0000 6670.1858 4326.0292 19564.7833 296.3056 15238.7541 19604.5499 299.7447 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 2819.8679 3095.3315 3113.6802 322.0972 -36.8550 -781.0897 0.0000 6664.3796 4460.6320 19658.0438 305.5250 15197.4118 19700.8578 300.0116 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 2791.7884 3184.1715 3145.7598 318.9621 -36.7152 -844.6063 0.0000 6673.5357 4425.3244 19658.2206 303.1066 15232.8962 19700.6237 302.6242 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 2800.6061 3134.0901 3136.4009 312.2724 -36.5245 -819.4180 0.0000 6665.1496 4400.4390 19593.0157 301.4022 15192.5767 19634.6550 300.6741 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 2824.7389 3155.9768 3145.8677 328.8818 -37.0381 -892.7491 0.0000 6663.9549 4379.1596 19568.7925 299.9447 15189.6329 19609.0478 299.3280 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 2859.0074 3146.6636 3081.2132 308.3273 -36.2521 -851.7240 0.0000 6655.6231 4459.5111 19622.3697 305.4482 15162.8586 19663.8609 300.3845 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 2847.7881 3135.4656 3117.3561 312.7667 -37.5252 -744.4338 0.0000 6653.4062 4406.8804 19691.7041 301.8433 15284.8237 19728.3211 303.7892 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 2914.8028 3160.5020 3113.9883 317.8255 -37.8100 -846.4416 0.0000 6653.6647 4406.9658 19683.4975 301.8492 15276.5317 19727.5516 303.6731 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: 2208.95, 0.015573/step Wall: 2222.47, 0.0156701/step, 0.187171 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 2824.4604 3182.3837 3127.5329 321.7191 -37.9027 -811.1196 0.0000 6663.4189 4407.6662 19678.1588 301.8972 15270.4926 19718.1118 302.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE adk-step2.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 2877.5285 3131.8478 3121.1624 333.8134 -36.6291 -828.9668 0.0000 6658.1100 4454.9341 19711.8005 305.1347 15256.8664 19753.2759 305.0434 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 2874.8537 3105.3123 3103.5479 327.1677 -37.2701 -821.5147 0.0000 6653.2446 4476.8621 19682.2034 306.6367 15205.3413 19721.6172 303.7362 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 2806.2938 3160.1462 3135.9512 331.8938 -38.3450 -800.9202 0.0000 6685.5272 4397.1746 19677.7216 301.1786 15280.5471 19719.6685 302.5503 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 2781.8291 3186.5647 3134.7048 321.5330 -39.0815 -778.8546 0.0000 6664.0859 4366.7904 19637.5719 299.0974 15270.7815 19679.3081 302.3278 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 2825.1185 3167.4009 3097.2682 307.6110 -38.2038 -798.6662 0.0000 6659.6816 4486.0588 19706.2689 307.2666 15220.2101 19747.2450 301.7222 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 2867.7606 3076.9454 3115.1460 330.6015 -39.3029 -823.2508 0.0000 6650.4149 4450.2636 19628.5783 304.8148 15178.3147 19668.7127 304.6357 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 2854.0439 3107.7355 3129.9846 324.7212 -39.5189 -824.3215 0.0000 6654.9365 4424.7671 19632.3484 303.0685 15207.5813 19672.3006 300.7118 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 2843.5033 3194.6026 3067.9474 323.9115 -37.9846 -793.1747 0.0000 6650.3304 4417.6991 19666.8351 302.5844 15249.1360 19702.1575 303.6842 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 2841.2247 3161.1838 3083.0618 334.1680 -38.0021 -819.8411 0.0000 6642.8794 4411.1534 19615.8277 302.1360 15204.6743 19662.2462 301.6745 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: 2224.97, 0.0160188/step Wall: 2238.59, 0.0161213/step, 0.188082 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 2885.1235 3177.5617 3091.9672 311.7244 -37.0047 -854.1476 0.0000 6639.9806 4389.0948 19604.2998 300.6251 15215.2051 19648.5151 300.0924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE adk-step2.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 2881.4260 3110.4649 3103.2251 326.8665 -38.9023 -778.8595 0.0000 6643.6533 4390.3974 19638.2714 300.7144 15247.8740 19676.7255 301.5882 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 2866.8556 3132.7299 3089.2186 324.3509 -38.4098 -824.5310 0.0000 6657.0324 4397.7061 19604.9527 301.2150 15207.2466 19647.4405 302.8820 LDB: ============= START OF LOAD BALANCING ============== 2243.54 LDB: ============== END OF LOAD BALANCING =============== 2243.54 LDB: =============== DONE WITH MIGRATION ================ 2243.54 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 2892.7866 3138.1255 3059.1987 335.5555 -37.8900 -801.5288 0.0000 6657.0058 4396.2663 19639.5197 301.1164 15243.2533 19674.3130 301.2408 LDB: ============= START OF LOAD BALANCING ============== 2245.12 LDB: ============== END OF LOAD BALANCING =============== 2245.12 LDB: =============== DONE WITH MIGRATION ================ 2245.12 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 2896.0809 3120.8010 3086.9230 303.6015 -37.9864 -828.3772 0.0000 6657.3717 4422.9291 19621.3436 302.9426 15198.4145 19661.1407 302.2220 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 2908.5194 3170.8956 3079.5764 313.0997 -38.4740 -873.8687 0.0000 6641.3784 4425.5823 19626.7092 303.1243 15201.1269 19664.4897 303.0774 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 2868.1555 3121.4085 3132.6186 320.3137 -37.9739 -809.3846 0.0000 6635.2502 4430.0744 19660.4625 303.4320 15230.3881 19702.8535 302.0578 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 2787.2394 3090.1277 3118.7542 346.7300 -36.8181 -796.7803 0.0000 6634.9820 4438.3403 19582.5751 303.9982 15144.2348 19621.3117 301.8390 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 2842.0042 3147.3727 3133.9258 326.9713 -38.2118 -829.4820 0.0000 6645.8205 4354.6620 19583.0627 298.2667 15228.4006 19617.6076 300.9542 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 2874.9986 3160.9478 3102.7944 315.8323 -39.3107 -838.4950 0.0000 6634.7782 4378.1855 19589.7310 299.8779 15211.5455 19627.6559 301.5644 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: 2239.87, 0.0149013/step Wall: 2253.59, 0.0149945/step, 0.170771 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 2846.3299 3147.3059 3096.4120 327.9383 -38.6940 -806.6234 0.0000 6638.4396 4380.6626 19591.7709 300.0476 15211.1083 19632.8975 300.2378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE adk-step2.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 2876.3531 3094.8183 3104.3986 315.3330 -38.1745 -826.7803 0.0000 6645.4417 4341.4445 19512.8343 297.3614 15171.3898 19547.2086 299.7424 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 2842.9424 3035.1500 3134.4517 338.3468 -37.7502 -830.8528 0.0000 6638.3063 4400.8557 19521.4498 301.4307 15120.5942 19557.4882 300.1917 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 2833.9427 3113.5716 3149.7486 330.6626 -37.5799 -859.1341 0.0000 6663.0508 4417.4669 19611.7293 302.5685 15194.2623 19658.3724 301.2416 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 2854.8062 3147.3042 3103.3823 323.9539 -38.4577 -827.3107 0.0000 6671.4518 4382.1265 19617.2566 300.1479 15235.1301 19658.0371 300.6994 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 2743.9974 3127.4273 3123.8655 302.9728 -36.4945 -814.7445 0.0000 6658.6876 4442.1787 19547.8902 304.2611 15105.7115 19587.5323 302.2429 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 2827.0646 3041.2559 3115.3905 337.2063 -38.0275 -769.7917 0.0000 6660.4030 4393.3222 19566.8234 300.9147 15173.5012 19599.2935 299.4703 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 2857.2941 3102.4728 3084.2406 317.2235 -38.0754 -784.5289 0.0000 6645.3276 4391.7018 19575.6563 300.8037 15183.9544 19613.7543 300.2502 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 2864.3002 3076.2428 3076.1780 329.9316 -38.8631 -795.6283 0.0000 6644.2248 4410.7318 19567.1178 302.1071 15156.3860 19607.5861 301.8839 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 2845.3990 3157.6502 3098.7180 332.8222 -38.6154 -833.5764 0.0000 6656.4883 4315.0963 19533.9822 295.5567 15218.8859 19573.5887 300.4064 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: 2253.82, 0.0139538/step Wall: 2267.62, 0.0140391/step, 0.15599 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 2865.7665 3115.3258 3053.3006 330.1293 -38.5378 -805.5822 0.0000 6668.2787 4290.3258 19479.0066 293.8601 15188.6808 19515.6255 298.2115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE adk-step2.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 2831.3901 3117.9604 3069.2630 310.3450 -37.8275 -867.5187 0.0000 6648.3866 4322.2584 19394.2574 296.0473 15071.9989 19433.7312 294.7071 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 2846.7678 3098.2082 3063.2195 306.8892 -37.9715 -835.5802 0.0000 6661.8298 4303.1059 19406.4686 294.7355 15103.3627 19442.3674 296.4412 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 2856.2724 3170.4304 3025.3530 309.7567 -38.5732 -838.7431 0.0000 6663.2619 4246.0117 19393.7697 290.8249 15147.7580 19436.2516 295.1144 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 2853.3950 3092.5054 3057.1984 294.1193 -39.0426 -782.3809 0.0000 6677.2210 4314.7878 19467.8034 295.5356 15153.0155 19510.7705 295.5125 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 2834.9911 3137.5785 3075.0854 310.7572 -37.5542 -817.0461 0.0000 6665.0777 4310.0953 19478.9848 295.2142 15168.8896 19514.0148 296.2798 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 2819.4998 3087.7366 3069.5765 293.3834 -37.9279 -809.5280 0.0000 6668.8240 4380.9237 19472.4880 300.0655 15091.5642 19515.4495 297.3129 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 2837.5861 3047.3994 3104.1573 318.5535 -38.5990 -850.8125 0.0000 6663.6718 4321.2525 19403.2091 295.9784 15081.9566 19443.8087 296.0375 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 2791.8968 3121.7084 3078.5960 317.8763 -37.6677 -829.8630 0.0000 6670.4794 4314.0892 19427.1153 295.4877 15113.0262 19467.6989 295.7882 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 2787.6941 3188.1659 3049.7959 317.6476 -36.6137 -833.8025 0.0000 6661.8330 4363.9722 19498.6924 298.9044 15134.7202 19533.4338 297.7508 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: 2267.43, 0.0136088/step Wall: 2281.32, 0.0136919/step, 0.148329 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 2813.2323 3098.3675 3063.7074 321.0817 -38.2401 -791.9552 0.0000 6653.1142 4411.4836 19530.7913 302.1586 15119.3077 19568.6551 299.4726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE adk-step2.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 2852.8254 3109.1695 3043.1939 315.6740 -37.6065 -806.1382 0.0000 6665.3926 4374.1796 19516.6903 299.6036 15142.5108 19558.9237 298.7741 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 2886.5548 3150.8959 3060.2329 310.8988 -37.1029 -821.0996 0.0000 6657.2935 4382.2298 19589.9033 300.1549 15207.6734 19636.1817 298.8012 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 2837.7003 3176.3413 3067.2282 301.5865 -37.6516 -810.4668 0.0000 6647.5660 4437.6551 19619.9590 303.9512 15182.3039 19657.7447 300.7222 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 2828.4365 3101.6810 3100.4882 327.9239 -38.9557 -768.1744 0.0000 6637.8451 4366.2596 19555.5041 299.0611 15189.2446 19594.2509 300.3671 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 2848.5129 3124.7663 3123.1757 322.1506 -38.9047 -834.4191 0.0000 6643.9856 4296.0816 19485.3489 294.2543 15189.2674 19527.6520 298.1131 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 2863.6399 3121.0135 3105.3042 295.6197 -39.1481 -812.6089 0.0000 6657.6633 4290.1381 19481.6218 293.8472 15191.4837 19521.6556 295.7722 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 2831.4128 3103.1983 3101.7237 317.6528 -38.3959 -790.0385 0.0000 6666.6051 4324.0204 19516.1786 296.1680 15192.1582 19551.0028 298.4273 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 2810.4469 3120.5717 3093.1774 338.2044 -37.4682 -813.1973 0.0000 6658.1226 4329.1291 19498.9866 296.5179 15169.8576 19535.5077 298.2667 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 2897.7912 3094.9108 3066.5847 316.7045 -37.3493 -859.3089 0.0000 6683.0845 4268.5444 19430.9618 292.3682 15162.4174 19467.9697 296.3993 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: 2281.09, 0.0136589/step Wall: 2295.06, 0.0137431/step, 0.145066 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 2817.6051 3113.8945 3116.4203 336.6060 -35.8296 -833.2107 0.0000 6695.0442 4283.6365 19494.1661 293.4019 15210.5297 19532.4326 295.5026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE adk-step2.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 2779.0396 3109.4032 3095.8200 290.4745 -36.4311 -802.6688 0.0000 6683.7013 4303.2241 19422.5627 294.7436 15119.3386 19459.9602 296.2468 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 2842.8420 3130.4774 3070.7916 300.5201 -37.9616 -861.8529 0.0000 6688.8618 4327.4535 19461.1320 296.4031 15133.6784 19498.0114 295.2604 LDB: ============= START OF LOAD BALANCING ============== 2299.32 LDB: ============== END OF LOAD BALANCING =============== 2299.32 LDB: =============== DONE WITH MIGRATION ================ 2299.32 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 2824.7676 3071.9002 3131.8188 322.3228 -37.9580 -810.4573 0.0000 6669.0632 4361.1863 19532.6434 298.7136 15171.4571 19571.3963 297.7341 LDB: ============= START OF LOAD BALANCING ============== 2300.76 LDB: ============== END OF LOAD BALANCING =============== 2300.76 LDB: =============== DONE WITH MIGRATION ================ 2300.76 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 2812.0553 3145.5461 3088.1521 320.2721 -38.1270 -835.3947 0.0000 6664.5914 4350.4146 19507.5099 297.9758 15157.0953 19548.6607 300.4973 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 2794.1573 3120.6349 3076.2546 317.4168 -35.7120 -811.2611 0.0000 6689.6215 4299.3036 19450.4156 294.4750 15151.1120 19492.2918 297.7098 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 2857.6427 2989.9109 3056.5413 326.7534 -37.3720 -759.1577 0.0000 6678.2049 4425.8365 19538.3599 303.1417 15112.5234 19575.6052 296.2963 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 2775.7926 3130.3528 3054.0526 330.9342 -37.7488 -769.4540 0.0000 6682.2740 4384.6051 19550.8085 300.3176 15166.2034 19583.9315 299.6418 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 2861.4952 3078.0870 3133.3105 322.2360 -37.7766 -782.2314 0.0000 6672.8266 4299.6544 19547.6017 294.4990 15247.9474 19589.2849 298.6225 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 2867.6720 3081.2200 3116.1390 342.9474 -37.0680 -813.2259 0.0000 6661.2133 4322.4033 19541.3012 296.0572 15218.8979 19579.7972 300.2970 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: 2294.99, 0.0139017/step Wall: 2309.05, 0.0139885/step, 0.143771 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 2909.7495 3123.1686 3084.5409 335.2704 -37.2676 -828.5206 0.0000 6669.1049 4332.6828 19588.7289 296.7613 15256.0461 19628.8630 299.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE adk-step2.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 2800.7981 3087.9345 3115.2328 316.4508 -36.8369 -786.8498 0.0000 6671.6740 4322.7507 19491.1543 296.0810 15168.4036 19530.5908 298.9200 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 2826.4852 3080.9031 3093.0473 336.5962 -35.9123 -790.1243 0.0000 6663.1452 4312.6506 19486.7908 295.3892 15174.1403 19522.3916 297.0613 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 2847.7500 3080.5898 3089.8758 319.8802 -36.0506 -809.8482 0.0000 6642.7819 4353.6029 19488.5816 298.1942 15134.9787 19531.7015 297.0055 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 2821.0873 3084.9955 3107.4592 334.3949 -36.8042 -870.9602 0.0000 6658.3137 4333.5876 19432.0739 296.8233 15098.4863 19473.0264 299.0637 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 2824.5137 3151.6351 3101.3804 316.5996 -37.0442 -845.8599 0.0000 6662.2508 4399.7584 19573.2339 301.3555 15173.4755 19615.9764 296.8956 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 2930.7494 3087.5858 3126.9392 345.2155 -36.7896 -879.4365 0.0000 6666.3948 4368.2758 19608.9343 299.1992 15240.6585 19647.5896 300.6187 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 2832.9646 3107.2290 3125.7021 339.5425 -37.6879 -833.3242 0.0000 6662.5669 4427.7755 19624.7684 303.2745 15196.9929 19667.0388 301.9497 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 2839.4614 3194.8090 3092.4634 306.1566 -37.6155 -807.9081 0.0000 6640.0625 4452.5344 19679.9638 304.9704 15227.4293 19724.9660 303.0483 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 2799.1770 3147.4073 3130.6464 323.9872 -36.6401 -765.3856 0.0000 6653.7085 4368.0944 19620.9952 299.1868 15252.9008 19656.5021 302.0618 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: 2308.74, 0.0137424/step Wall: 2322.88, 0.0138279/step, 0.138279 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 2834.8051 3139.4417 3112.8055 337.1210 -37.7945 -759.4382 0.0000 6656.8210 4366.3193 19650.0808 299.0652 15283.7615 19684.3490 302.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE adk-step2.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 2790.5395 3171.0164 3094.7679 323.8528 -37.8781 -798.6688 0.0000 6651.8051 4355.5649 19550.9996 298.3286 15195.4347 19595.3573 301.5935 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 2907.4608 3080.6250 3070.0926 334.0593 -38.3377 -812.8431 0.0000 6641.6103 4346.5854 19529.2526 297.7135 15182.6671 19570.1390 299.0864 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 2839.0200 3153.4592 3087.9295 330.5639 -38.9612 -806.7555 0.0000 6641.6195 4307.3910 19514.2663 295.0290 15206.8753 19551.7262 298.5413 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 2782.6631 3081.3619 3124.1779 310.3065 -39.2696 -757.4270 0.0000 6633.3527 4339.1596 19474.3251 297.2049 15135.1655 19510.1629 296.9385 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 2812.5529 3173.0601 3053.7381 328.3225 -37.6878 -811.6619 0.0000 6644.3277 4344.1558 19506.8075 297.5471 15162.6517 19548.4055 298.3313 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 2813.4491 3135.7350 3092.6318 333.0157 -37.5758 -843.0994 0.0000 6661.6647 4349.8632 19505.6844 297.9380 15155.8211 19544.2183 299.3074 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 2815.7926 3098.4808 3144.0664 318.7185 -38.3980 -805.2412 0.0000 6643.1795 4307.7344 19484.3330 295.0525 15176.5986 19523.3273 298.2536 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 2851.5142 3127.9254 3154.4760 314.7108 -36.9955 -845.3486 0.0000 6654.9902 4297.4588 19518.7314 294.3487 15221.2726 19558.2013 297.0251 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 2812.5026 3101.4835 3108.3646 319.9705 -36.9658 -798.7586 0.0000 6649.3591 4392.7378 19548.6938 300.8747 15155.9560 19584.6988 297.7485 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: 2322.62, 0.0138872/step Wall: 2336.85, 0.0139751/step, 0.135869 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 2866.4953 3145.0168 3114.8744 332.5663 -37.2297 -831.8416 0.0000 6647.5179 4331.4656 19568.8648 296.6779 15237.3993 19606.0796 298.5332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE adk-step2.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 2785.6092 3105.3807 3134.4462 324.5951 -38.2776 -788.0629 0.0000 6655.1053 4427.6113 19606.4075 303.2633 15178.7962 19647.8951 301.3668 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 2859.0192 3100.0045 3102.9831 323.0668 -38.8839 -819.4247 0.0000 6657.2284 4389.5937 19573.5872 300.6593 15183.9935 19610.7526 299.6750 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 2846.4455 3096.4251 3108.0998 329.0139 -38.6736 -801.0247 0.0000 6665.2474 4356.4784 19562.0119 298.3911 15205.5334 19599.4491 299.2008 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 2838.2998 3105.8788 3100.0938 309.4215 -38.0186 -798.4720 0.0000 6659.6877 4383.6719 19560.5628 300.2537 15176.8909 19599.5085 299.4040 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 2917.4980 3123.7013 3096.6874 318.0821 -37.1305 -818.0170 0.0000 6653.0818 4357.5883 19611.4913 298.4672 15253.9030 19650.4374 300.8918 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 2870.7095 3127.7187 3101.5372 322.7251 -36.8311 -805.6658 0.0000 6650.2058 4387.4072 19617.8064 300.5096 15230.3992 19657.7960 301.5459 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 2784.0688 3103.2153 3124.9567 335.8061 -38.9536 -769.4506 0.0000 6675.1196 4347.5164 19562.2788 297.7773 15214.7624 19602.9545 299.8920 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 2881.0631 3109.8562 3111.4746 316.8488 -37.8285 -831.6818 0.0000 6663.0483 4420.9930 19633.7737 302.8100 15212.7807 19667.0122 300.8205 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 2853.7791 3123.8233 3108.2746 329.4917 -36.7599 -776.8290 0.0000 6666.1540 4333.9495 19601.8834 296.8480 15267.9339 19638.1963 301.0615 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: 2336.28, 0.0136593/step Wall: 2350.59, 0.0137439/step, 0.129804 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 2831.9817 3099.1812 3107.9235 314.2570 -39.1511 -766.2714 0.0000 6659.6490 4343.0912 19550.6610 297.4742 15207.5698 19589.6934 298.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE adk-step2.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 2850.5304 3118.8847 3126.7754 328.2878 -38.8322 -807.2070 0.0000 6647.4203 4294.9290 19520.7882 294.1754 15225.8593 19559.0343 297.8119 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 2806.4991 3039.2787 3125.8374 316.2420 -37.7988 -777.5140 0.0000 6644.3290 4389.5453 19506.4187 300.6560 15116.8734 19547.7932 298.2781 LDB: ============= START OF LOAD BALANCING ============== 2354.82 LDB: ============== END OF LOAD BALANCING =============== 2354.82 LDB: =============== DONE WITH MIGRATION ================ 2354.82 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 2887.7325 3068.9484 3083.2117 324.4991 -38.0522 -805.1348 0.0000 6662.9233 4317.5050 19501.6330 295.7217 15184.1281 19540.6118 297.0621 LDB: ============= START OF LOAD BALANCING ============== 2356.16 LDB: ============== END OF LOAD BALANCING =============== 2356.16 LDB: =============== DONE WITH MIGRATION ================ 2356.16 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 2851.3152 3085.7363 3084.1546 319.8780 -38.3615 -798.2149 0.0000 6668.0239 4401.6715 19574.2031 301.4866 15172.5316 19612.6953 298.4177 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 2822.4087 3074.0884 3135.8328 317.7523 -37.5870 -799.1991 0.0000 6651.8314 4441.2779 19606.4053 304.1994 15165.1275 19650.2176 300.7676 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 2839.7163 3136.3808 3102.6963 320.4551 -38.3334 -807.5163 0.0000 6642.4464 4357.7309 19553.5761 298.4769 15195.8453 19588.2022 300.6179 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 2814.2273 3169.1885 3090.5564 322.1677 -39.5326 -810.0253 0.0000 6642.1524 4397.3194 19586.0538 301.1885 15188.7343 19628.7024 299.5115 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 2828.9629 3141.9611 3098.6316 314.5724 -38.2231 -812.8692 0.0000 6642.3405 4409.8087 19585.1849 302.0439 15175.3762 19617.5609 301.0199 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 2888.1872 3095.8018 3150.7447 325.6669 -38.7262 -811.7366 0.0000 6652.1156 4333.9406 19595.9940 296.8474 15262.0534 19635.7923 300.3158 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: 2349.76, 0.0134743/step Wall: 2364.15, 0.0135584/step, 0.124285 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 2801.1756 3083.5594 3111.8537 333.9726 -38.9139 -793.1682 0.0000 6660.6795 4502.2281 19661.3868 308.3741 15159.1587 19701.7989 299.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE adk-step2.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 2796.5500 3152.9904 3084.2731 318.7438 -39.6075 -809.7157 0.0000 6669.0208 4433.2056 19605.4605 303.6465 15172.2549 19646.0132 301.7868 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 2854.1120 3070.4938 3145.2204 309.8748 -38.9966 -755.6991 0.0000 6675.0137 4432.1204 19692.1394 303.5721 15260.0190 19733.7555 301.8863 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 2821.4728 3157.0094 3089.7784 319.5041 -38.8917 -805.2041 0.0000 6660.1150 4490.8138 19694.5978 307.5923 15203.7840 19737.2130 302.8672 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 2824.0149 3099.2251 3145.2215 335.6868 -39.3016 -786.8495 0.0000 6661.7141 4466.3533 19706.0647 305.9169 15239.7114 19747.0023 303.9367 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 2802.9682 3139.0124 3118.1686 330.2083 -40.0350 -753.9265 0.0000 6654.2667 4454.0514 19704.7140 305.0743 15250.6626 19744.2841 303.4656 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 2865.5107 3184.2174 3106.5571 337.8025 -39.5178 -840.2761 0.0000 6661.5267 4433.5976 19709.4181 303.6733 15275.8204 19744.4378 304.4973 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 2927.3315 3028.8584 3122.0233 317.2678 -40.3493 -838.5208 0.0000 6677.9710 4386.3158 19580.8975 300.4348 15194.5817 19621.2732 302.3191 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 2852.0459 3077.5612 3133.2726 321.8876 -39.8997 -771.5173 0.0000 6665.6655 4348.3583 19587.3740 297.8350 15239.0157 19624.1845 300.3279 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 2843.5644 3095.7180 3110.2005 327.2692 -39.1604 -812.4214 0.0000 6664.8204 4402.4672 19592.4580 301.5411 15189.9907 19632.9600 300.1729 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: 2363.18, 0.0134197/step Wall: 2377.65, 0.0134985/step, 0.119987 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 2847.8501 3126.6049 3087.3720 321.8103 -39.8166 -767.8276 0.0000 6672.2539 4352.6870 19600.9340 298.1314 15248.2470 19640.8058 299.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE adk-step2.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 2844.2477 3182.9389 3084.1492 317.7394 -39.9599 -841.2835 0.0000 6662.6213 4375.6941 19586.1472 299.7073 15210.4531 19623.0338 300.4386 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 2827.2577 3137.3779 3112.2508 348.1886 -39.5154 -802.7022 0.0000 6654.6150 4308.3367 19545.8090 295.0937 15237.4723 19587.0943 299.3186 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 2816.5498 3095.7585 3069.5892 323.1894 -38.1258 -788.5148 0.0000 6663.9853 4366.9745 19509.4060 299.1100 15142.4315 19545.0386 298.0287 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 2822.3949 3127.7448 3077.3866 334.6381 -37.2497 -816.5429 0.0000 6676.5662 4371.1953 19556.1333 299.3992 15184.9380 19595.9428 298.3772 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 2831.5553 3138.1160 3115.2303 331.4929 -38.5039 -797.9973 0.0000 6677.0266 4324.5938 19581.5138 296.2072 15256.9200 19620.4593 298.7856 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 2825.7657 3101.5892 3115.8735 334.4281 -39.8926 -777.3833 0.0000 6672.5451 4388.4544 19621.3801 300.5813 15232.9257 19659.0478 300.8674 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 2748.8013 3101.0552 3097.5527 338.6304 -38.4664 -753.5020 0.0000 6656.8392 4375.5281 19526.4386 299.6959 15150.9105 19561.3524 301.0327 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 2813.7858 3211.6204 3064.6692 335.0002 -37.4569 -822.9551 0.0000 6655.3600 4364.8301 19584.8538 298.9632 15220.0237 19618.4332 300.0111 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 2843.6474 3202.0625 3046.2220 320.0929 -37.4090 -839.0382 0.0000 6649.6998 4383.1205 19568.3977 300.2159 15185.2773 19609.5900 300.6746 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: 2376.84, 0.0136668/step Wall: 2391.4, 0.0137517/step, 0.118417 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 2906.4170 3102.0580 3130.5498 355.9052 -39.1988 -829.5439 0.0000 6644.6663 4368.2834 19639.1371 299.1997 15270.8537 19685.5873 301.2387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE adk-step2.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 2862.7232 3165.6644 3081.3786 343.8431 -38.6478 -805.6599 0.0000 6661.4453 4369.3578 19640.1047 299.2733 15270.7469 19678.4646 300.9602 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 2812.3733 3192.5522 3086.4496 334.3814 -37.2076 -802.1097 0.0000 6647.2859 4373.4126 19607.1377 299.5510 15233.7252 19645.1518 301.9960 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 2895.4706 3103.3784 3107.5440 329.1487 -37.4529 -820.3611 0.0000 6632.2125 4369.5151 19579.4553 299.2841 15209.9402 19615.1813 302.4420 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 2883.6359 3124.0725 3100.3888 330.8946 -38.0620 -807.3229 0.0000 6645.4367 4344.9024 19583.9460 297.5982 15239.0436 19620.0639 298.4036 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 2875.2229 3126.1613 3075.5310 325.1270 -37.3876 -833.7057 0.0000 6649.5893 4348.1665 19528.7048 297.8218 15180.5383 19566.9512 298.3271 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 2856.4372 3130.6467 3101.1631 315.7247 -36.8040 -824.2727 0.0000 6625.4749 4405.8791 19574.2488 301.7748 15168.3698 19616.8500 299.5629 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 2891.1456 3136.9471 3093.6750 322.9408 -34.9406 -793.5751 0.0000 6633.4201 4361.6028 19611.2156 298.7421 15249.6128 19647.8336 300.8226 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 2857.9009 3199.0175 3080.0006 316.3966 -38.1341 -817.8768 0.0000 6629.6473 4361.1334 19588.0853 298.7100 15226.9519 19628.7350 302.2661 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 2813.1296 3191.7974 3076.5412 326.7611 -36.7471 -822.7688 0.0000 6657.5050 4457.0415 19663.2599 305.2791 15206.2184 19702.7239 301.7922 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: 2390.3, 0.0134571/step Wall: 2404.94, 0.0135396/step, 0.11283 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 2890.4512 3138.2316 3071.8815 308.7067 -37.8832 -779.5830 0.0000 6654.8913 4461.1728 19707.8688 305.5620 15246.6959 19746.9467 305.3295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE adk-step2.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 2865.7002 3193.3387 3095.9618 330.8383 -37.1653 -865.2927 0.0000 6660.3065 4452.8668 19696.5544 304.9931 15243.6875 19735.8670 304.7266 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 2871.2561 3206.2879 3079.7906 300.4415 -39.0411 -849.9157 0.0000 6656.0014 4456.3175 19681.1383 305.2295 15224.8208 19726.6202 303.4791 LDB: ============= START OF LOAD BALANCING ============== 2409.05 LDB: ============== END OF LOAD BALANCING =============== 2409.05 LDB: =============== DONE WITH MIGRATION ================ 2409.05 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 2837.3510 3171.4306 3109.6018 330.9101 -40.1147 -805.7693 0.0000 6643.1568 4441.1163 19687.6826 304.1883 15246.5664 19729.5542 305.2947 LDB: ============= START OF LOAD BALANCING ============== 2410.43 LDB: ============== END OF LOAD BALANCING =============== 2410.43 LDB: =============== DONE WITH MIGRATION ================ 2410.43 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 2864.5647 3149.2300 3103.8826 338.8660 -41.3932 -810.3243 0.0000 6655.3308 4415.4346 19675.5912 302.4293 15260.1566 19721.2011 305.4913 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 2836.4179 3168.3188 3043.2464 313.1486 -41.1904 -801.0987 0.0000 6663.6840 4406.6864 19589.2130 301.8301 15182.5266 19629.5917 301.6875 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 2813.7204 3183.2468 3113.3661 303.2167 -39.6519 -811.0281 0.0000 6677.5767 4373.1934 19613.6402 299.5360 15240.4468 19653.0091 302.3074 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 2809.7079 3103.5611 3101.3937 300.7530 -40.7725 -783.6966 0.0000 6688.4928 4414.5788 19594.0182 302.3706 15179.4395 19637.1767 301.6379 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 2784.6964 3176.1988 3098.2851 316.4695 -38.7857 -841.4130 0.0000 6687.3462 4373.2678 19556.0650 299.5411 15182.7972 19594.1913 299.2359 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 2831.6521 3177.5582 3089.7485 331.3399 -41.6882 -809.2429 0.0000 6678.7585 4359.3961 19617.5223 298.5910 15258.1261 19653.6867 301.1187 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: 2403.83, 0.0135254/step Wall: 2418.55, 0.0136095/step, 0.109632 hours remaining, 83.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 2843.6116 3128.1304 3059.2763 315.8794 -40.8593 -793.9232 0.0000 6675.6911 4391.2675 19579.0738 300.7740 15187.8064 19616.5571 301.5485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE adk-step2.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 2891.0561 3134.6550 3068.3872 317.5343 -39.1114 -804.6867 0.0000 6648.3362 4380.1185 19596.2893 300.0103 15216.1708 19637.1527 301.4880 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 2914.9552 3138.3733 3114.5479 294.1025 -39.5943 -852.4502 0.0000 6649.0232 4415.7122 19634.6698 302.4483 15218.9576 19677.3325 302.7755 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 2882.5041 3150.7779 3096.3299 300.3214 -40.5576 -799.4581 0.0000 6673.1430 4346.0892 19609.1499 297.6795 15263.0607 19646.7515 302.2821 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 2909.6844 3214.3128 3093.7550 340.5579 -39.3035 -850.5581 0.0000 6643.0841 4326.4715 19638.0039 296.3358 15311.5325 19678.6733 302.3531 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 2897.0515 3137.3107 3102.0474 327.2552 -38.5546 -795.4511 0.0000 6642.5965 4394.2727 19666.5283 300.9798 15272.2556 19707.5027 302.7178 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 2853.6864 3164.5682 3074.2686 325.7489 -39.5333 -797.4422 0.0000 6650.0850 4426.6000 19657.9816 303.1940 15231.3815 19699.4622 302.2744 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 2863.6021 3167.3352 3103.4772 334.0615 -39.8930 -836.3600 0.0000 6652.6940 4345.9082 19590.8253 297.6671 15244.9170 19628.3277 303.0123 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 2893.6298 3127.9047 3083.8130 296.7768 -38.6703 -799.5543 0.0000 6658.5558 4460.8948 19683.3503 305.5430 15222.4555 19722.2701 302.7072 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 2901.4242 3156.7228 3098.6899 335.2898 -39.2285 -841.2491 0.0000 6656.0378 4324.1820 19591.8690 296.1790 15267.6870 19635.0795 299.8949 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: 2417.27, 0.013447/step Wall: 2432.08, 0.0135285/step, 0.105222 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 2896.6478 3159.3512 3119.9633 313.4092 -38.4939 -847.5149 0.0000 6641.9455 4386.7578 19632.0660 300.4651 15245.3082 19669.8632 301.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE adk-step2.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 2882.2370 3181.0941 3073.2360 318.5287 -38.2522 -856.0500 0.0000 6637.4717 4453.4989 19651.7641 305.0364 15198.2653 19693.9673 301.9027 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 2875.6914 3226.1497 3054.6453 335.5129 -38.4931 -811.3961 0.0000 6641.3977 4380.7160 19664.2238 300.0513 15283.5078 19702.5949 302.4047 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 2882.1999 3116.3530 3075.7310 330.8980 -38.7054 -788.0248 0.0000 6641.6070 4424.5751 19644.6337 303.0553 15220.0587 19687.6612 301.4744 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 2810.0210 3203.1430 3101.9496 297.2136 -37.5681 -818.6235 0.0000 6646.2813 4470.8921 19673.3090 306.2277 15202.4169 19713.9194 304.1913 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 2817.4393 3238.3667 3122.6395 331.4061 -38.8507 -833.4323 0.0000 6646.0317 4421.3641 19704.9644 302.8354 15283.6003 19750.1086 302.0672 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 2808.9966 3180.8267 3075.0857 309.6866 -39.5663 -764.1472 0.0000 6644.8931 4460.7739 19676.5493 305.5347 15215.7753 19715.4533 302.8432 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 2848.9457 3196.0405 3049.8622 309.1654 -38.1839 -843.8477 0.0000 6658.0940 4392.3516 19572.4279 300.8482 15180.0762 19613.4083 302.5278 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 2864.6302 3136.8615 3072.2021 314.2221 -39.6165 -856.1667 0.0000 6661.2046 4419.5784 19572.9156 302.7131 15153.3373 19608.4419 299.0108 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 2861.3938 3181.9995 3106.5032 336.5002 -40.0723 -851.9591 0.0000 6656.7636 4336.1803 19587.3093 297.0008 15251.1289 19625.3516 301.3233 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: 2430.76, 0.0134887/step Wall: 2445.65, 0.0135668/step, 0.101751 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 2888.1314 3135.7164 3102.6606 329.1900 -40.3677 -828.7998 0.0000 6656.9809 4350.1554 19593.6671 297.9580 15243.5117 19635.5269 300.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE adk-step2.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 2820.2367 3124.8037 3082.8965 303.4077 -37.9020 -774.2037 0.0000 6664.9240 4383.2625 19567.4254 300.2257 15184.1629 19602.5873 300.5297 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 2839.0018 3199.5025 3090.8231 314.4930 -39.1170 -824.9354 0.0000 6680.8931 4282.8129 19543.4742 293.3455 15260.6613 19577.6546 299.2753 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 2882.6556 3131.7324 3113.5244 329.0106 -38.1439 -886.1705 0.0000 6675.3496 4355.9169 19563.8751 298.3527 15207.9582 19603.2237 299.0041 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 2836.9831 3035.1376 3129.3504 322.3623 -38.3149 -851.6534 0.0000 6674.2087 4481.8066 19589.8804 306.9753 15108.0739 19633.7168 300.3365 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 2846.4740 3092.3346 3125.7134 297.2753 -36.9447 -743.1381 0.0000 6678.8439 4342.0612 19602.6197 297.4036 15260.5585 19637.4701 300.3240 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 2822.0356 3041.2845 3127.4818 330.6879 -40.4604 -740.2355 0.0000 6678.0392 4352.3390 19571.1720 298.1076 15218.8331 19604.8431 299.4399 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 2839.8990 3147.7177 3106.7869 314.0031 -38.3530 -807.9995 0.0000 6663.3259 4435.7017 19661.0817 303.8174 15225.3801 19696.3903 300.3573 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 2928.8664 3087.5083 3128.5562 312.6085 -38.5757 -845.0046 0.0000 6663.4572 4378.2216 19615.6380 299.8804 15237.4164 19655.0086 302.7246 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 2910.6395 3118.0785 3115.9673 317.5465 -38.7690 -887.4673 0.0000 6666.2168 4378.6416 19580.8540 299.9092 15202.2124 19624.0984 301.0661 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: 2444.06, 0.0133001/step Wall: 2459.03, 0.0133788/step, 0.0966246 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 2960.2508 3140.9428 3116.9140 325.6969 -40.5234 -827.1370 0.0000 6647.0182 4279.0851 19602.2474 293.0902 15323.1623 19634.7496 301.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE adk-step2.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 2890.7317 3098.2914 3128.7921 338.6836 -39.4469 -827.3410 0.0000 6632.8786 4398.8427 19621.4320 301.2928 15222.5894 19659.4388 301.1306 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 2865.6407 3146.4645 3143.5502 335.7928 -39.0210 -864.5015 0.0000 6640.0188 4401.7372 19629.6817 301.4911 15227.9445 19671.5019 301.1239 LDB: ============= START OF LOAD BALANCING ============== 2463.17 LDB: ============== END OF LOAD BALANCING =============== 2463.17 LDB: =============== DONE WITH MIGRATION ================ 2463.17 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 2895.5809 3100.8290 3115.2715 336.6508 -37.7050 -832.7014 0.0000 6652.4895 4392.5215 19622.9368 300.8599 15230.4153 19666.5090 301.9311 LDB: ============= START OF LOAD BALANCING ============== 2464.68 LDB: ============== END OF LOAD BALANCING =============== 2464.68 LDB: =============== DONE WITH MIGRATION ================ 2464.68 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 2797.3236 3126.7189 3138.3674 328.1267 -39.0624 -827.0986 0.0000 6681.1780 4405.2773 19610.8310 301.7336 15205.5536 19653.4082 302.2216 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 2876.0116 3047.8179 3128.1705 346.0281 -38.2040 -818.5941 0.0000 6675.7320 4335.7250 19552.6870 296.9697 15216.9619 19594.0789 300.9263 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 2831.7226 3143.2572 3090.4819 335.3055 -39.1285 -830.4458 0.0000 6668.9159 4397.4092 19597.5180 301.1946 15200.1088 19637.8028 300.5739 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 2869.2715 3149.1252 3118.0349 305.7008 -36.8549 -859.9376 0.0000 6656.1768 4420.6671 19622.1838 302.7877 15201.5167 19663.5314 300.3452 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 2798.3620 3116.5657 3104.3505 332.5094 -39.9141 -776.5232 0.0000 6680.5379 4423.9248 19639.8130 303.0108 15215.8882 19679.5647 302.9552 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 2827.7404 3177.5648 3091.3539 316.6295 -39.6367 -837.8082 0.0000 6683.3262 4335.5519 19554.7219 296.9578 15219.1700 19598.1761 298.4090 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: 2458.67, 0.0146056/step Wall: 2473.72, 0.0146932/step, 0.102036 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 2846.2585 3078.5670 3111.8721 318.9464 -39.8528 -807.3945 0.0000 6678.0878 4366.0551 19552.5396 299.0471 15186.4845 19591.6237 299.7636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE adk-step2.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 2872.4141 3157.6183 3103.0308 307.1133 -41.6603 -837.4048 0.0000 6665.4298 4335.9842 19562.5254 296.9874 15226.5412 19602.8027 298.9022 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 2780.2261 3098.2686 3113.3569 311.5537 -39.8194 -816.6393 0.0000 6655.1857 4431.8234 19533.9558 303.5518 15102.1324 19571.6657 298.1470 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 2859.8831 3161.4776 3080.8836 309.1190 -40.7272 -858.4994 0.0000 6646.5080 4363.6398 19522.2846 298.8816 15158.6448 19563.1654 299.2509 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 2806.6152 3115.4307 3065.2552 313.3333 -40.5713 -851.3702 0.0000 6661.8217 4359.9751 19430.4896 298.6306 15070.5145 19468.0493 297.1102 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 2815.9582 3141.6932 3095.6978 304.2687 -43.0698 -865.1432 0.0000 6652.1311 4289.6896 19391.2255 293.8165 15101.5359 19435.0940 293.3942 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 2789.6336 3063.8216 3079.8932 320.7045 -41.8168 -779.9006 0.0000 6665.1428 4282.6583 19380.1365 293.3349 15097.4782 19416.2946 293.4346 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 2837.0842 3080.1368 3085.4274 305.3100 -40.7115 -836.7271 0.0000 6660.4745 4331.0114 19422.0056 296.6468 15090.9942 19461.8296 294.5751 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 2777.4933 3067.5366 3108.7704 307.4384 -40.6595 -819.7210 0.0000 6650.5623 4330.8789 19382.2994 296.6377 15051.4205 19422.8244 296.6203 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 2828.0880 3067.8885 3087.3557 312.6310 -40.4775 -846.8796 0.0000 6649.0075 4286.4355 19344.0490 293.5936 15057.6135 19384.7724 292.4909 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: 2473.94, 0.0152697/step Wall: 2489.09, 0.0153665/step, 0.102443 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 2844.1701 3079.4016 3059.2200 312.1554 -40.1493 -839.5855 0.0000 6645.2708 4298.6370 19359.1202 294.4294 15060.4831 19389.8812 294.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE adk-step2.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 2819.6872 3112.6449 3110.5380 302.2243 -40.4400 -852.0565 0.0000 6654.8345 4254.4788 19361.9111 291.4048 15107.4323 19395.6867 293.0329 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 2821.2918 3116.6675 3092.3097 319.1250 -39.1029 -859.7649 0.0000 6681.9777 4270.2443 19402.7483 292.4846 15132.5039 19441.9639 293.5532 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 2861.7770 3048.3223 3093.6119 328.1949 -39.1142 -796.8088 0.0000 6661.9664 4239.5619 19397.5114 290.3831 15157.9495 19434.7744 294.1804 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 2827.4446 3059.8868 3104.7444 318.9254 -37.6489 -834.1347 0.0000 6652.0300 4363.2028 19454.4503 298.8517 15091.2475 19492.7579 296.0720 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 2787.6275 3091.3828 3117.6419 324.3530 -38.8817 -810.2688 0.0000 6644.1316 4329.6317 19445.6181 296.5523 15115.9865 19484.5991 297.4507 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 2859.4657 3100.1079 3086.9411 320.1159 -38.3399 -815.3806 0.0000 6655.9023 4260.3480 19429.1604 291.8068 15168.8125 19464.7142 295.3691 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 2818.6608 3080.9228 3085.4828 315.2263 -39.1357 -838.4970 0.0000 6665.5382 4332.6817 19420.8799 296.7612 15088.1982 19460.8732 297.1954 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 2803.1635 3004.4907 3123.9278 315.0792 -38.6478 -797.2257 0.0000 6653.1700 4362.9278 19426.8855 298.8329 15063.9577 19465.4213 297.0561 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 2842.8753 3059.8289 3110.0890 321.0405 -37.7630 -849.3764 0.0000 6650.0844 4370.3614 19467.1401 299.3420 15096.7786 19505.7413 296.2959 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: 2488.83, 0.0148892/step Wall: 2504.07, 0.0149787/step, 0.0956976 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 2816.0720 3094.8721 3086.0265 331.7563 -39.2994 -833.4955 0.0000 6643.8870 4377.1570 19476.9761 299.8075 15099.8191 19516.0916 298.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE adk-step2.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 2794.1233 3078.9961 3090.0473 314.0492 -38.8824 -823.0498 0.0000 6649.7843 4384.5387 19449.6066 300.3131 15065.0680 19490.0060 297.9282 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 2809.1780 3161.5085 3108.1785 314.0253 -39.3422 -832.4956 0.0000 6651.8784 4364.2321 19537.1631 298.9222 15172.9311 19576.9075 296.6321 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 2847.2426 3132.3422 3143.4726 297.6000 -38.3728 -823.5625 0.0000 6644.6697 4329.2106 19532.6023 296.5235 15203.3918 19569.2024 299.9196 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 2897.7847 3173.0346 3131.1040 323.7999 -37.5913 -899.4913 0.0000 6668.8906 4318.7280 19576.2592 295.8055 15257.5311 19621.1821 301.7628 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 2858.9206 3168.8749 3104.6639 306.0106 -37.2611 -867.4141 0.0000 6679.7625 4285.8658 19499.4230 293.5546 15213.5572 19534.4745 298.1293 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 2803.7364 3136.7241 3106.8026 330.8069 -37.4181 -781.9406 0.0000 6668.4202 4296.5573 19523.6887 294.2869 15227.1314 19559.9075 299.4885 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 2788.1914 3103.7836 3122.9012 337.4461 -37.8083 -784.9942 0.0000 6655.8984 4304.4752 19489.8933 294.8292 15185.4181 19522.2388 297.7128 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 2802.6879 3072.9662 3131.9813 324.4167 -38.6990 -848.0375 0.0000 6629.3254 4358.7246 19433.3657 298.5450 15074.6411 19472.6140 297.4723 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 2843.7211 3152.7894 3138.9324 326.0662 -37.9151 -854.4438 0.0000 6622.6135 4315.5039 19507.2677 295.5846 15191.7638 19542.0687 298.0036 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: 2502.13, 0.0132988/step Wall: 2517.44, 0.0133787/step, 0.0817589 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 2874.5103 3148.9610 3101.5831 320.9366 -38.4857 -821.0783 0.0000 6609.8693 4338.1716 19534.4679 297.1372 15196.2963 19575.4658 298.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE adk-step2.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 2814.8062 3147.2396 3108.1521 319.4508 -38.4200 -777.0068 0.0000 6615.2985 4384.3975 19573.9179 300.3034 15189.5204 19607.9844 301.9322 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 2815.1117 3156.8907 3103.2796 322.3062 -39.2615 -818.3863 0.0000 6638.3558 4447.7876 19626.0838 304.6452 15178.2962 19668.6873 302.4999 LDB: ============= START OF LOAD BALANCING ============== 2521.65 LDB: ============== END OF LOAD BALANCING =============== 2521.65 LDB: =============== DONE WITH MIGRATION ================ 2521.65 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 2823.0706 3143.5771 3119.1059 307.9250 -37.7810 -809.6032 0.0000 6657.5283 4433.0502 19636.8730 303.6358 15203.8228 19672.6228 302.8116 LDB: ============= START OF LOAD BALANCING ============== 2522.99 LDB: ============== END OF LOAD BALANCING =============== 2522.99 LDB: =============== DONE WITH MIGRATION ================ 2522.99 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 2832.3241 3121.7166 3137.9945 311.4763 -38.8464 -831.0922 0.0000 6658.5449 4407.3774 19599.4952 301.8774 15192.1178 19641.7939 302.3639 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 2867.8022 3094.9271 3124.6623 315.7436 -36.1531 -830.4391 0.0000 6666.5823 4364.1261 19567.2515 298.9149 15203.1254 19607.4967 299.9317 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 2836.4080 3127.6816 3122.9761 317.0563 -38.0652 -827.0255 0.0000 6667.8844 4411.6424 19618.5583 302.1695 15206.9159 19658.8886 299.5717 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 2828.0887 3073.2026 3109.5245 296.3222 -38.3109 -826.2591 0.0000 6678.3791 4440.4634 19561.4106 304.1436 15120.9472 19602.8474 302.2291 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 2845.5428 3051.6116 3144.6845 316.8364 -39.4839 -718.7575 0.0000 6673.9677 4302.3926 19576.7941 294.6866 15274.4016 19608.1679 300.0383 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 2833.2461 3167.7041 3071.3427 291.8755 -38.9708 -789.0781 0.0000 6646.4225 4332.8168 19515.3589 296.7705 15182.5421 19550.4724 300.0213 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: 2515.56, 0.0134341/step Wall: 2530.96, 0.0135164/step, 0.0788457 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 2822.3216 3146.5260 3087.7215 310.6474 -37.2729 -834.9519 0.0000 6649.8454 4379.7457 19524.5828 299.9848 15144.8371 19566.2219 299.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE adk-step2.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 2885.8041 3134.6014 3100.3788 315.0332 -36.0447 -884.9873 0.0000 6661.4300 4376.4570 19552.6726 299.7595 15176.2155 19591.3416 300.5603 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 2837.7779 3128.2036 3057.6644 331.2159 -36.8340 -817.8258 0.0000 6661.4254 4393.8572 19555.4847 300.9513 15161.6275 19587.8371 300.0626 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 2888.3901 3088.4278 3094.9732 320.2303 -39.2683 -805.5753 0.0000 6647.6657 4453.4590 19648.3025 305.0337 15194.8434 19693.2015 301.1905 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 2821.9924 3221.8842 3099.8275 312.1121 -36.7649 -837.4883 0.0000 6638.0051 4448.4785 19668.0466 304.6926 15219.5681 19704.1683 303.0854 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 2834.3338 3100.7193 3117.0510 334.0694 -37.7512 -859.2112 0.0000 6644.4762 4467.3556 19601.0428 305.9855 15133.6872 19648.3103 303.5911 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 2834.8153 3141.3409 3096.5292 325.9234 -38.5032 -776.1506 0.0000 6636.7899 4361.1545 19581.8995 298.7114 15220.7450 19618.4424 302.7032 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 2855.0086 3223.4033 3152.1819 325.4476 -40.0970 -873.7972 0.0000 6647.5585 4270.7554 19560.4614 292.5197 15289.7059 19601.8206 298.8203 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 2882.0765 3095.5055 3119.4823 328.9860 -40.1016 -846.7428 0.0000 6643.1251 4387.7266 19570.0577 300.5314 15182.3310 19611.2643 301.8482 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 2845.9515 3152.8128 3068.7779 294.7472 -39.7158 -811.1007 0.0000 6647.6501 4400.3785 19559.5016 301.3980 15159.1230 19594.3307 302.1944 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: 2528.86, 0.0133034/step Wall: 2544.34, 0.0133836/step, 0.0743534 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 2805.3625 3168.3975 3084.3398 329.1032 -38.9652 -801.2562 0.0000 6662.9360 4391.2282 19601.1459 300.7713 15209.9177 19631.9975 300.6884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE adk-step2.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 2811.1515 3120.1555 3101.0981 334.9165 -38.5713 -868.9475 0.0000 6653.5775 4417.3674 19530.7478 302.5616 15113.3803 19571.8954 299.8315 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 2849.3863 3156.5403 3107.2204 296.2887 -38.8499 -838.4224 0.0000 6635.8459 4293.6477 19461.6571 294.0876 15168.0094 19500.1882 297.4097 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 2871.7948 3055.9065 3124.1405 313.0879 -41.1087 -818.4950 0.0000 6632.8534 4335.4087 19473.5879 296.9480 15138.1793 19512.2739 296.3165 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 2807.8403 3097.8380 3096.8169 315.9278 -39.4291 -763.8603 0.0000 6613.8028 4359.6464 19488.5828 298.6081 15128.9364 19527.0603 298.8044 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 2812.5045 3212.7222 3131.4684 322.9113 -38.2421 -830.3707 0.0000 6630.0837 4306.7912 19547.8686 294.9879 15241.0774 19580.4219 299.0546 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 2850.7288 3178.8220 3087.6025 317.3887 -38.9571 -853.3272 0.0000 6642.8336 4338.5586 19523.6498 297.1637 15185.0912 19564.7788 299.5262 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 2839.7705 3090.9586 3124.4768 327.6546 -38.1427 -815.6427 0.0000 6644.4646 4336.2310 19509.7706 297.0043 15173.5396 19546.3622 299.2149 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 2791.2380 3103.5316 3065.2983 339.5580 -38.8491 -782.2637 0.0000 6626.6374 4351.8692 19457.0197 298.0754 15105.1505 19496.0058 298.0009 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 2770.2464 3069.9934 3109.1647 319.4531 -40.2902 -796.0456 0.0000 6625.0851 4339.6996 19397.3064 297.2419 15057.6068 19439.3423 296.1639 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: 2542.43, 0.0135645/step Wall: 2557.99, 0.0136477/step, 0.0720293 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 2819.2291 3065.7187 3128.5966 302.2033 -39.7664 -820.4860 0.0000 6636.0897 4360.6854 19452.2704 298.6793 15091.5850 19494.8374 294.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE adk-step2.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 2794.2101 3148.6975 3108.3168 308.9240 -39.3932 -852.1144 0.0000 6642.7705 4336.8771 19448.2883 297.0486 15111.4112 19486.2039 296.7145 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 2826.9949 3092.8311 3095.1795 308.3572 -40.8672 -831.2252 0.0000 6633.0448 4366.0373 19450.3524 299.0459 15084.3151 19489.9461 296.8100 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 2913.2123 3115.8325 3101.5491 309.9394 -40.1959 -849.3132 0.0000 6644.7088 4322.9555 19518.6885 296.0950 15195.7330 19556.5123 297.0867 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 2861.2019 3125.0818 3116.8831 315.8329 -38.9216 -845.1551 0.0000 6652.6295 4313.7070 19501.2595 295.4616 15187.5525 19539.1572 298.2330 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 2779.2627 3131.3339 3108.8635 331.3829 -41.0938 -866.3740 0.0000 6651.7623 4337.1646 19432.3021 297.0683 15095.1375 19471.7057 296.9543 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 2751.5293 3101.5434 3112.3658 329.2108 -41.3815 -787.5157 0.0000 6649.9492 4331.8762 19447.5776 296.7060 15115.7014 19484.0962 296.9999 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 2801.4603 3137.0480 3092.2381 334.3217 -40.5587 -842.1900 0.0000 6649.6591 4321.2003 19453.1789 295.9748 15131.9786 19489.9874 296.1445 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 2845.6981 3088.2036 3101.9794 313.5006 -38.7229 -867.3421 0.0000 6645.7528 4303.3879 19392.4573 294.7548 15089.0694 19432.0403 296.2040 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 2864.1018 3079.4147 3131.0892 317.7573 -39.0317 -861.4909 0.0000 6637.8096 4303.6185 19433.2685 294.7706 15129.6500 19474.6415 295.2583 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: 2555.89, 0.0134599/step Wall: 2571.53, 0.0135421/step, 0.0677103 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 2840.0205 3093.7703 3114.6578 332.1752 -38.5657 -786.1545 0.0000 6656.5919 4251.9307 19464.4262 291.2303 15212.4955 19499.5626 295.4042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE adk-step2.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 2808.3379 3018.5230 3073.2899 326.0453 -37.3228 -825.5705 0.0000 6667.3181 4415.0053 19445.6262 302.3999 15030.6209 19483.5726 296.9143 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 2828.1901 3088.8223 3074.6584 320.8472 -38.4586 -795.7318 0.0000 6660.7629 4338.1922 19477.2828 297.1386 15139.0905 19515.9378 298.4671 LDB: ============= START OF LOAD BALANCING ============== 2575.68 LDB: ============== END OF LOAD BALANCING =============== 2575.68 LDB: =============== DONE WITH MIGRATION ================ 2575.68 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 2795.3983 3135.4124 3071.5161 298.4885 -39.9304 -806.6926 0.0000 6647.8796 4346.7217 19448.7937 297.7229 15102.0720 19496.6924 297.2585 LDB: ============= START OF LOAD BALANCING ============== 2577.07 LDB: ============== END OF LOAD BALANCING =============== 2577.07 LDB: =============== DONE WITH MIGRATION ================ 2577.07 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 2830.1929 3084.0614 3097.2088 339.1320 -40.3758 -825.2293 0.0000 6656.0757 4306.7812 19447.8468 294.9872 15141.0656 19487.1883 296.2974 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 2830.0620 3156.4984 3114.4230 323.9722 -39.7813 -873.3080 0.0000 6645.6567 4300.6173 19458.1402 294.5650 15157.5230 19490.8256 297.1806 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 2896.7678 3104.3351 3123.4690 323.6234 -41.1096 -836.7872 0.0000 6642.6747 4271.1947 19484.1679 292.5497 15212.9732 19523.6049 296.9601 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 2890.3175 3070.3515 3064.2523 324.6614 -40.3344 -821.1491 0.0000 6650.7465 4331.4759 19470.3216 296.6786 15138.8456 19509.1589 297.9666 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 2802.9449 3103.7357 3080.1659 320.8814 -39.1697 -796.8291 0.0000 6665.3392 4327.8535 19464.9218 296.4305 15137.0682 19499.3865 299.0609 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 2843.9843 3164.6868 3095.7061 315.3617 -39.5174 -856.9493 0.0000 6659.6463 4291.7011 19474.6195 293.9543 15182.9185 19510.3748 296.5477 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: 2569.51, 0.0136224/step Wall: 2585.24, 0.0137068/step, 0.0647265 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 2865.5546 3113.9975 3091.6035 323.9010 -39.1020 -860.6720 0.0000 6678.3915 4296.3639 19470.0380 294.2737 15173.6741 19511.4943 297.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE adk-step2.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 2817.1674 3117.0917 3077.3693 315.5780 -39.4913 -850.3639 0.0000 6655.6391 4443.9293 19536.9196 304.3810 15092.9903 19579.1270 297.4670 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 2838.1648 3090.7913 3104.1545 317.9727 -39.0421 -817.4185 0.0000 6652.8490 4425.0397 19572.5114 303.0871 15147.4717 19612.4953 300.6323 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 2835.8605 3137.5072 3121.3837 299.6649 -39.5771 -865.4327 0.0000 6645.1908 4449.1373 19583.7346 304.7377 15134.5972 19620.3123 300.3232 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 2837.2033 3113.2403 3097.5477 324.7264 -39.0707 -817.1874 0.0000 6635.5310 4427.2860 19579.2767 303.2410 15151.9907 19621.5989 301.0131 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 2835.7209 3132.7618 3112.8251 349.7206 -40.2100 -816.3994 0.0000 6640.5684 4367.8559 19582.8433 299.1704 15214.9874 19626.6636 300.3642 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 2830.6589 3122.0163 3095.4761 336.0351 -39.8483 -861.6745 0.0000 6637.2838 4436.7699 19556.7174 303.8906 15119.9475 19599.0599 301.3822 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 2860.4626 3145.6377 3108.0227 338.9537 -40.7284 -812.9021 0.0000 6643.2848 4306.8858 19549.6167 294.9944 15242.7310 19578.8973 299.8884 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 2876.8426 3153.7029 3078.9872 312.0951 -38.7652 -843.9416 0.0000 6640.8180 4353.1922 19532.9311 298.1660 15179.7390 19572.3631 300.2080 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 2847.6281 3123.0580 3083.6322 328.2547 -39.4008 -839.5085 0.0000 6640.7093 4408.3257 19552.6987 301.9423 15144.3730 19591.6901 300.8172 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: 2583.07, 0.0135649/step Wall: 2598.89, 0.013648/step, 0.0606576 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 2848.9534 3105.9976 3104.5808 325.8476 -38.4165 -849.8022 0.0000 6648.8867 4410.2388 19556.2863 302.0734 15146.0474 19596.8648 300.4458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE adk-step2.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 2831.4262 3140.9042 3121.2540 316.4516 -38.3138 -810.3201 0.0000 6644.7571 4361.3779 19567.5373 298.7267 15206.1594 19607.8427 300.6892 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 2892.4035 3135.4672 3103.0238 325.7923 -37.8161 -811.9292 0.0000 6632.5759 4367.7984 19607.3157 299.1665 15239.5173 19647.5002 301.8329 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 2809.8112 3054.8493 3072.2219 316.2332 -39.0318 -766.1682 0.0000 6630.4067 4442.7207 19521.0431 304.2982 15078.3224 19567.1869 299.5063 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 2894.8017 3192.3803 3056.9749 301.3267 -38.3568 -878.0110 0.0000 6644.8923 4332.9318 19506.9400 296.7783 15174.0082 19547.8999 298.6116 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 2855.4292 3131.8708 3075.2981 316.2995 -38.8692 -825.4616 0.0000 6651.7693 4362.1724 19528.5085 298.7811 15166.3361 19567.2020 298.5556 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 2862.2942 3140.1153 3075.2813 306.2293 -40.1407 -789.0328 0.0000 6662.5306 4334.1284 19551.4056 296.8603 15217.2772 19590.2602 298.8406 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 2890.4186 3049.7074 3097.2271 313.1400 -38.9141 -805.8769 0.0000 6668.3862 4367.7033 19541.7916 299.1600 15174.0883 19579.3984 297.9060 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 2829.1868 3038.5136 3088.3626 320.4749 -37.5532 -826.6086 0.0000 6657.4579 4445.6249 19515.4589 304.4971 15069.8339 19557.7777 298.6340 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 2861.1822 3091.7129 3099.6144 314.4125 -38.8039 -841.9813 0.0000 6666.9192 4360.3406 19513.3966 298.6557 15153.0561 19547.5699 298.5451 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: 2596.47, 0.013392/step Wall: 2612.36, 0.0134741/step, 0.0561422 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 2863.8299 3090.0164 3080.2065 341.6473 -40.1214 -834.5699 0.0000 6671.4063 4346.5969 19519.0120 297.7143 15172.4151 19556.2370 298.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE adk-step2.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 2863.2515 3047.1770 3066.8878 297.9653 -37.6444 -778.9902 0.0000 6663.8294 4372.2588 19494.7353 299.4720 15122.4765 19530.2677 296.9524 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 2884.2067 3148.9647 3089.8185 326.6242 -38.0643 -852.2293 0.0000 6653.9940 4302.5811 19515.8956 294.6995 15213.3144 19553.9438 298.9506 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 2921.7529 3088.1033 3081.5296 297.0461 -39.3238 -844.4823 0.0000 6653.6795 4338.4635 19496.7687 297.1572 15158.3052 19536.4255 297.8680 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 2846.8885 3115.5626 3088.1664 334.7138 -39.7860 -791.0067 0.0000 6653.5112 4283.3337 19491.3836 293.3812 15208.0499 19530.6342 299.3438 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 2834.5978 3134.1046 3115.7115 323.9575 -38.1524 -833.8607 0.0000 6656.1261 4350.8170 19543.3013 298.0034 15192.4843 19581.7672 298.7147 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 2839.5336 3110.6645 3077.7346 313.2760 -39.2041 -877.4637 0.0000 6656.3719 4362.9394 19443.8522 298.8337 15080.9128 19483.9540 298.4149 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 2782.0926 3143.3496 3078.0083 320.2345 -37.6656 -829.3416 0.0000 6651.6134 4331.3084 19439.5996 296.6671 15108.2912 19484.7490 296.8425 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 2804.5014 3175.8060 3028.6276 315.5707 -37.4538 -826.3107 0.0000 6669.5656 4282.3076 19412.6145 293.3109 15130.3069 19453.0240 295.9730 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 2837.5431 3102.2922 3100.4956 307.4537 -38.0002 -832.0110 0.0000 6672.9568 4279.1455 19429.8757 293.0943 15150.7302 19461.9471 293.9743 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: 2609.94, 0.0134781/step Wall: 2625.92, 0.0135599/step, 0.052733 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 2845.0866 3083.3023 3084.4521 305.8095 -37.9043 -827.2793 0.0000 6663.2056 4333.4693 19450.1417 296.8152 15116.6724 19489.0285 296.0688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE adk-step2.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 2873.7094 3095.3023 3060.6453 315.0596 -36.3313 -805.2063 0.0000 6663.8365 4326.5966 19493.6120 296.3444 15167.0154 19534.2179 297.8950 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 2871.4201 3092.5823 3081.3406 294.6526 -38.0284 -827.9310 0.0000 6661.5590 4349.5976 19485.1928 297.9198 15135.5952 19525.6569 297.8839 LDB: ============= START OF LOAD BALANCING ============== 2630.28 LDB: ============== END OF LOAD BALANCING =============== 2630.28 LDB: =============== DONE WITH MIGRATION ================ 2630.28 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 2813.9232 3141.6989 3020.9877 315.9894 -39.3019 -785.5083 0.0000 6661.7280 4339.1879 19468.7049 297.2068 15129.5170 19509.6457 297.3106 LDB: ============= START OF LOAD BALANCING ============== 2631.66 LDB: ============== END OF LOAD BALANCING =============== 2631.66 LDB: =============== DONE WITH MIGRATION ================ 2631.66 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 2857.8522 3124.0251 3071.7390 317.6097 -38.2575 -811.7428 0.0000 6643.8258 4340.9187 19505.9702 297.3254 15165.0515 19546.7816 298.5849 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 2805.2582 3194.2263 3066.3064 317.4030 -38.1826 -791.0093 0.0000 6637.2110 4303.2463 19494.4592 294.7451 15191.2129 19528.4107 298.8647 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 2891.1298 3198.9862 3078.1731 322.2548 -39.7310 -832.7897 0.0000 6635.9861 4217.0342 19471.0434 288.8401 15254.0092 19506.7610 296.1516 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 2851.3052 3107.7185 3083.9147 305.0080 -39.3583 -847.2653 0.0000 6631.2122 4346.5805 19439.1155 297.7132 15092.5351 19476.9768 297.3585 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 2796.6706 3150.6165 3057.7109 333.0429 -37.6391 -827.5360 0.0000 6629.7050 4362.0818 19464.6527 298.7749 15102.5709 19502.1662 298.3390 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 2780.1870 3122.9066 3089.5691 338.3837 -39.1476 -793.1551 0.0000 6639.0323 4336.5371 19474.3131 297.0253 15137.7760 19512.9719 296.3683 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: 2623.61, 0.0136699/step Wall: 2639.68, 0.0137537/step, 0.0496662 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 2840.4528 3075.1212 3083.4980 314.1551 -38.6389 -780.7638 0.0000 6637.6715 4363.5217 19495.0177 298.8736 15131.4960 19532.9335 297.3093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE adk-step2.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 2829.8813 3145.3742 3111.9340 323.5064 -38.6450 -797.4775 0.0000 6657.9432 4270.8106 19503.3272 292.5234 15232.5166 19541.5345 296.6783 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 2802.8848 3089.6644 3086.8689 325.6779 -39.8204 -776.0794 0.0000 6663.8681 4358.4791 19511.5433 298.5282 15153.0643 19548.9206 297.4762 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 2858.4392 3089.0519 3099.3821 320.8325 -39.6234 -785.4947 0.0000 6660.9220 4315.7679 19519.2775 295.6027 15203.5097 19555.1480 297.0686 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 2818.7205 3119.5081 3071.6318 317.2151 -38.1302 -812.1699 0.0000 6659.2283 4381.9339 19517.9376 300.1347 15136.0038 19553.8942 298.9967 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 2851.7402 3095.2769 3098.9602 325.9566 -38.1373 -820.6910 0.0000 6664.2564 4359.4660 19536.8281 298.5958 15177.3621 19577.2311 297.2818 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 2820.8647 3143.6286 3155.5897 320.2603 -38.8398 -826.9161 0.0000 6657.6049 4324.7255 19556.9178 296.2163 15232.1923 19594.0568 297.9986 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 2897.8326 3153.2723 3069.3976 317.8245 -38.2616 -846.4659 0.0000 6632.4294 4333.2070 19519.2359 296.7972 15186.0289 19555.7046 298.0601 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 2821.4219 3072.5334 3097.6023 329.7859 -37.8420 -758.9606 0.0000 6653.3947 4308.3501 19486.2858 295.0947 15177.9357 19522.1758 298.7523 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 2856.5787 3099.8593 3091.1808 317.5511 -38.4810 -814.1776 0.0000 6673.8211 4263.0281 19449.3606 291.9904 15186.3325 19489.4424 294.9469 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: 2637.3, 0.0136816/step Wall: 2653.44, 0.013766/step, 0.0458865 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 2857.0968 3070.9348 3106.0674 311.3185 -37.1295 -765.1992 0.0000 6655.7128 4308.0226 19506.8241 295.0722 15198.8015 19537.4769 295.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE adk-step2.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 3002.2685 3160.2029 3104.5043 325.0514 -38.9176 -928.4615 0.0000 6657.4659 4349.8580 19631.9720 297.9377 15282.1140 19673.8894 300.0254 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 2869.2302 3088.4186 3113.1422 330.4935 -37.4816 -812.4941 0.0000 6681.1615 4449.0808 19681.5511 304.7338 15232.4703 19722.7012 301.5734 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 2861.8928 3127.0228 3099.1348 304.6768 -38.5817 -791.6221 0.0000 6679.6383 4436.3150 19678.4768 303.8594 15242.1618 19723.5840 303.7615 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 2826.9252 3158.2582 3077.8549 340.4402 -37.6706 -836.8485 0.0000 6682.4695 4456.4818 19667.9107 305.2407 15211.4290 19712.8659 302.8002 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 2844.7316 3111.7902 3094.9171 321.8789 -38.3626 -822.5950 0.0000 6655.1328 4437.6308 19605.1236 303.9496 15167.4929 19646.5790 302.0383 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 2834.6292 3082.8069 3115.7809 332.9767 -37.8239 -780.0036 0.0000 6646.7929 4384.3070 19579.4661 300.2972 15195.1591 19621.5644 299.7575 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 2828.6415 3130.6216 3083.4800 321.2992 -37.4383 -824.5575 0.0000 6651.6094 4369.9309 19523.5868 299.3125 15153.6559 19567.0305 300.3532 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 2826.4399 3156.4966 3078.5353 321.5432 -38.2267 -836.2420 0.0000 6672.9602 4329.2685 19510.7751 296.5274 15181.5066 19553.1218 298.0265 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 2845.0783 3105.0281 3078.8799 307.8136 -40.9500 -780.3158 0.0000 6656.7126 4336.6288 19508.8754 297.0316 15172.2466 19550.2764 298.2078 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: 2650.45, 0.0131543/step Wall: 2666.68, 0.0132344/step, 0.0404386 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 2874.8965 3093.9332 3083.2399 329.2799 -39.4243 -845.5239 0.0000 6659.1139 4380.1928 19535.7080 300.0154 15155.5151 19578.7781 297.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE adk-step2.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 2789.8814 3115.2507 3089.4557 344.9230 -38.1431 -803.1346 0.0000 6659.3290 4348.3190 19505.8811 297.8323 15157.5621 19539.7718 298.6183 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 2827.5818 3093.9629 3121.8653 308.8090 -39.7125 -803.4812 0.0000 6661.4099 4340.6874 19511.1227 297.3096 15170.4353 19544.9020 296.4157 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 2831.3258 3105.0448 3118.5743 310.4199 -38.4115 -810.7875 0.0000 6646.8094 4390.2233 19553.1986 300.7024 15162.9752 19584.5142 298.6224 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 2824.3103 3139.7807 3098.0453 328.4525 -38.1522 -854.5054 0.0000 6643.7926 4339.3078 19481.0316 297.2151 15141.7238 19524.8426 298.0974 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 2776.4098 3150.7261 3130.0186 331.6037 -37.7096 -810.2571 0.0000 6652.6734 4389.5937 19583.0587 300.6593 15193.4649 19621.3573 299.2027 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 2823.8688 3085.3292 3114.0018 317.3969 -40.0071 -778.1043 0.0000 6658.6970 4384.3688 19565.5511 300.3014 15181.1824 19603.8871 300.0538 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 2864.8016 3106.6315 3112.7471 325.8482 -39.0337 -832.4502 0.0000 6672.3206 4384.0441 19594.9093 300.2792 15210.8651 19634.8099 301.2879 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 2817.6726 3067.6356 3067.9765 328.5043 -39.9390 -784.5972 0.0000 6665.1701 4409.6025 19532.0254 302.0298 15122.4229 19569.8413 299.4420 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 2814.4531 3133.8309 3109.5062 303.6965 -37.9156 -763.9540 0.0000 6654.2109 4331.9598 19545.7878 296.7118 15213.8280 19581.6540 297.8034 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: 2663.79, 0.0133367/step Wall: 2680.1, 0.0134198/step, 0.0372773 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 2859.9036 3156.1254 3098.5595 310.9927 -38.6317 -781.3685 0.0000 6653.3553 4368.4176 19627.3537 299.2089 15258.9362 19663.7354 300.6633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE adk-step2.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 2819.3338 3191.0371 3114.6507 313.8120 -40.3208 -842.6666 0.0000 6643.6343 4412.9858 19612.4663 302.2615 15199.4805 19648.9497 301.8178 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 2891.1023 3121.3725 3121.9398 323.7301 -39.0030 -827.0214 0.0000 6656.8091 4365.4665 19614.3961 299.0068 15248.9295 19656.6425 300.9177 LDB: ============= START OF LOAD BALANCING ============== 2684.25 LDB: ============== END OF LOAD BALANCING =============== 2684.25 LDB: =============== DONE WITH MIGRATION ================ 2684.25 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 2805.1002 3141.2618 3062.7094 327.8653 -37.8890 -745.6033 0.0000 6644.3925 4372.9175 19570.7543 299.5171 15197.8368 19604.8944 300.0460 LDB: ============= START OF LOAD BALANCING ============== 2685.58 LDB: ============== END OF LOAD BALANCING =============== 2685.58 LDB: =============== DONE WITH MIGRATION ================ 2685.58 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 2832.3555 3093.6296 3092.9994 315.4728 -38.6519 -773.2202 0.0000 6652.2541 4367.7568 19542.5961 299.1636 15174.8393 19585.2042 299.9188 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 2859.7032 3076.2827 3115.4722 309.5438 -38.5248 -838.8249 0.0000 6642.1932 4412.6866 19538.5320 302.2410 15125.8454 19584.2980 298.9365 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 2860.9157 3121.0417 3110.3929 322.9739 -38.7744 -843.2951 0.0000 6663.9407 4389.7387 19586.9340 300.6693 15197.1953 19627.1384 299.9052 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 2800.0874 3065.2832 3102.9082 308.5159 -38.7789 -755.0419 0.0000 6669.4018 4361.4758 19513.8515 298.7334 15152.3756 19553.4174 299.5853 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 2858.9791 3130.6072 3101.3728 302.1288 -38.2245 -852.5149 0.0000 6678.9514 4386.5607 19567.8606 300.4516 15181.2999 19609.0919 297.8884 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 2803.6940 3087.6176 3153.1343 319.6785 -36.7747 -805.0375 0.0000 6658.5626 4417.0730 19597.9478 302.5415 15180.8748 19634.0510 300.2493 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: 2677.1, 0.0133104/step Wall: 2693.49, 0.0133904/step, 0.0334759 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 2801.4996 3185.5012 3129.5277 342.8223 -37.6195 -830.6392 0.0000 6643.6925 4360.2035 19594.9880 298.6463 15234.7846 19637.0966 301.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE adk-step2.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 2788.8541 3123.4082 3131.4387 328.8499 -39.2720 -782.5760 0.0000 6650.9450 4441.4434 19643.0912 304.2107 15201.6479 19682.5426 301.3353 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 2864.8520 3141.7237 3108.9131 315.6681 -42.1671 -901.1149 0.0000 6669.7344 4370.7950 19528.4042 299.3717 15157.6093 19572.2593 301.0015 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 2845.7338 3110.8108 3129.8533 326.5464 -38.1513 -839.6981 0.0000 6667.7369 4369.7289 19572.5605 299.2987 15202.8316 19611.6611 300.7535 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 2830.2217 3091.1532 3084.9501 315.8135 -38.6638 -818.5154 0.0000 6667.2282 4400.6398 19532.8272 301.4159 15132.1875 19571.3783 299.7092 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 2822.6695 3054.6688 3101.1550 310.6093 -39.4163 -776.9873 0.0000 6668.6409 4398.3780 19539.7178 301.2610 15141.3398 19582.1750 298.9996 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 2817.4091 3087.5975 3089.6420 314.7865 -39.2482 -784.4902 0.0000 6636.0882 4287.7618 19409.5468 293.6845 15121.7850 19450.7714 296.8840 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 2827.5674 3080.9751 3117.9776 322.2029 -38.3809 -828.0873 0.0000 6646.7338 4358.5031 19487.4917 298.5298 15128.9886 19528.0197 296.7223 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 2824.6360 3165.6618 3105.5985 319.6554 -38.2203 -857.6129 0.0000 6647.6012 4273.1268 19440.4465 292.6821 15167.3197 19477.8428 296.5154 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 2850.5187 3082.2942 3110.2606 331.2109 -39.6683 -813.4926 0.0000 6633.8400 4306.7446 19461.7083 294.9847 15154.9637 19494.8030 296.4921 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: 2690.36, 0.0132655/step Wall: 2706.83, 0.0133443/step, 0.0296539 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 2790.5731 3069.2653 3093.2416 307.1678 -40.4797 -847.3908 0.0000 6630.1221 4532.7255 19535.2249 310.4629 15002.4993 19578.3283 297.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE adk-step2.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 2878.9879 3102.3054 3091.2247 321.6281 -38.0790 -801.1371 0.0000 6640.1860 4363.0315 19558.1476 298.8400 15195.1161 19600.7190 301.1940 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 2873.7914 3074.2862 3083.8749 320.3871 -38.3385 -803.7056 0.0000 6632.6113 4394.9163 19537.8231 301.0239 15142.9068 19575.0941 300.7469 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 2859.9594 3082.8577 3105.3705 331.0170 -37.9649 -789.6829 0.0000 6653.3201 4371.5831 19576.4600 299.4257 15204.8770 19615.5727 298.8777 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 2907.2130 3155.8309 3080.0737 315.3351 -39.5460 -844.8121 0.0000 6653.5400 4397.7027 19625.3372 301.2147 15227.6345 19664.7226 301.5272 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 2849.3509 3126.9633 3115.4515 322.3842 -39.0312 -855.9544 0.0000 6660.8310 4484.8167 19664.8120 307.1815 15179.9953 19709.5296 302.1115 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 2884.8203 3161.7526 3084.4552 332.5794 -38.9964 -783.2663 0.0000 6664.9357 4389.9498 19696.2302 300.6837 15306.2804 19738.4400 303.2234 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 2789.2403 3148.8222 3113.8765 324.2844 -37.7766 -792.3702 0.0000 6653.4579 4483.7482 19683.2826 307.1083 15199.5344 19722.1556 303.3190 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 2813.5314 3099.5408 3138.6737 319.7226 -37.0498 -803.2498 0.0000 6649.1782 4457.5395 19637.8865 305.3132 15180.3470 19682.6365 302.5191 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 2924.9128 3148.7663 3121.3449 342.0655 -39.1317 -866.9113 0.0000 6661.1490 4331.2369 19623.4326 296.6622 15292.1957 19661.6613 302.0218 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: 2703.82, 0.0134556/step Wall: 2720.37, 0.013538/step, 0.0263238 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 2841.4488 3109.1457 3074.6304 337.8059 -39.4962 -835.7095 0.0000 6678.5540 4448.1146 19614.4936 304.6676 15166.3790 19655.7087 303.0962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE adk-step2.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 2816.8888 3133.1615 3120.1729 317.7892 -39.4860 -795.5016 0.0000 6680.1208 4351.0383 19584.1840 298.0185 15233.1457 19628.6524 301.0907 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 2847.9334 3080.2017 3123.6200 319.9303 -38.2834 -835.6099 0.0000 6665.8795 4345.8702 19509.5418 297.6645 15163.6715 19549.5284 299.5249 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 2866.8274 3116.4494 3105.5551 320.3639 -37.6747 -847.2271 0.0000 6661.5492 4299.3163 19485.1596 294.4759 15185.8433 19522.1151 296.8451 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 2861.3804 3109.9929 3080.7115 316.8203 -38.2946 -812.5235 0.0000 6659.6858 4338.0901 19515.8630 297.1317 15177.7729 19559.5798 298.1684 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 2866.2224 3074.3527 3114.6922 324.3511 -37.9796 -830.4897 0.0000 6659.5298 4285.2952 19455.9740 293.5155 15170.6789 19490.5975 299.0875 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 2835.1049 3047.2817 3111.1426 312.9617 -37.8267 -814.0471 0.0000 6658.2271 4420.7883 19533.6325 302.7960 15112.8442 19573.0219 296.2116 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 2803.7253 3138.9952 3113.1741 330.3093 -38.1403 -801.2394 0.0000 6640.3431 4389.5510 19576.7184 300.6564 15187.1674 19610.6590 300.6564 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 2874.9498 3070.9227 3081.7023 312.9030 -38.1766 -798.4307 0.0000 6658.7505 4350.8054 19513.4262 298.0026 15162.6209 19552.5996 299.4691 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 2868.3130 3146.1668 3096.1439 329.0554 -37.4772 -860.4208 0.0000 6675.1288 4308.5914 19525.5013 295.1112 15216.9100 19562.9191 298.8830 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: 2717.27, 0.0134472/step Wall: 2733.9, 0.0135297/step, 0.0225495 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 2828.6566 3030.3358 3093.7545 332.5197 -38.3931 -843.5826 0.0000 6666.3464 4450.1106 19519.7480 304.8043 15069.6374 19559.7904 299.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE adk-step2.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 2834.5903 3105.0153 3087.8376 331.2360 -38.5242 -854.4152 0.0000 6674.0669 4410.6978 19550.5044 302.1048 15139.8066 19592.8061 300.1698 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 2887.8507 3100.0654 3077.1579 325.6512 -39.0177 -795.5072 0.0000 6666.9466 4307.5500 19530.6969 295.0398 15223.1469 19564.7233 299.3942 LDB: ============= START OF LOAD BALANCING ============== 2738.01 LDB: ============== END OF LOAD BALANCING =============== 2738.01 LDB: =============== DONE WITH MIGRATION ================ 2738.01 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 2798.3029 3148.8412 3109.0203 328.9646 -38.7742 -786.3640 0.0000 6681.7067 4323.3354 19565.0330 296.1210 15241.6976 19604.6556 299.0674 LDB: ============= START OF LOAD BALANCING ============== 2739.38 LDB: ============== END OF LOAD BALANCING =============== 2739.38 LDB: =============== DONE WITH MIGRATION ================ 2739.38 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 2872.5079 3165.4962 3093.5416 328.3561 -38.7392 -839.2974 0.0000 6666.4549 4345.3406 19593.6607 297.6283 15248.3201 19630.5184 300.3348 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 2857.8909 3092.6775 3085.0501 330.8841 -38.0983 -812.5368 0.0000 6681.4245 4459.4411 19656.7330 305.4434 15197.2919 19700.0437 301.9214 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 2817.4156 3153.3938 3082.1998 336.8190 -36.8319 -833.4500 0.0000 6683.4285 4387.5455 19590.5204 300.5190 15202.9749 19632.0787 301.8617 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 2849.8860 3091.9187 3125.4077 335.6290 -39.9783 -847.0774 0.0000 6682.2176 4417.1309 19615.1342 302.5454 15198.0032 19661.8558 299.7443 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 2891.8677 3132.8698 3112.0758 317.5459 -39.3494 -839.3780 0.0000 6669.2990 4423.0443 19667.9750 302.9505 15244.9308 19713.3528 301.5613 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 2873.9942 3135.7516 3140.8221 332.3538 -39.2972 -808.9869 0.0000 6683.7516 4416.5214 19734.9107 302.5037 15318.3893 19773.2554 302.7859 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: 2730.64, 0.0133753/step Wall: 2747.35, 0.0134562/step, 0.0186891 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 2835.3656 3085.1290 3157.0253 334.6362 -40.2563 -793.0910 0.0000 6669.9733 4459.2106 19707.9927 305.4276 15248.7821 19752.0121 304.1376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE adk-step2.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 2888.2280 3103.3498 3119.7652 343.6525 -39.4351 -806.5640 0.0000 6668.0102 4471.9632 19748.9698 306.3011 15277.0066 19790.1328 305.2013 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 2874.1541 3190.8691 3130.6305 329.1688 -39.4610 -873.7995 0.0000 6657.5195 4414.3743 19683.4558 302.3566 15269.0815 19724.8613 304.9865 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 2851.5745 3085.4317 3131.6000 320.3538 -39.2669 -789.1970 0.0000 6661.0269 4381.2905 19602.8135 300.0906 15221.5231 19636.0685 302.0478 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 2836.6273 3098.4950 3121.9585 345.8155 -39.5166 -763.1264 0.0000 6640.5427 4320.7005 19561.4966 295.9406 15240.7961 19598.3923 301.3679 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 2793.7511 3132.3757 3112.1602 328.1562 -38.4196 -813.8749 0.0000 6657.3792 4391.8336 19563.3615 300.8127 15171.5279 19610.0061 300.9396 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 2884.7659 3146.2825 3103.3807 335.1765 -39.5812 -880.8591 0.0000 6670.5624 4421.4205 19641.1483 302.8393 15219.7278 19689.2860 301.5267 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 2844.8422 3202.4777 3141.3209 321.6177 -39.9019 -861.9841 0.0000 6672.0729 4419.1866 19699.6320 302.6862 15280.4454 19736.0033 302.6111 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 2799.1360 3084.4050 3120.3679 328.3406 -39.1251 -760.4759 0.0000 6683.6905 4473.4352 19689.7742 306.4019 15216.3390 19727.8927 304.1364 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 2785.6307 3169.1197 3073.6128 345.4127 -39.7556 -774.8076 0.0000 6689.8771 4462.8803 19711.9702 305.6790 15249.0899 19750.6834 302.6885 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: 2744.06, 0.013415/step Wall: 2760.85, 0.0134966/step, 0.0149962 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 2881.5881 3117.4853 3082.5145 349.1409 -39.3956 -819.5838 0.0000 6676.2978 4420.4711 19668.5183 302.7742 15248.0472 19709.2873 303.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE adk-step2.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 2856.9907 3108.6052 3086.0740 339.2632 -37.7369 -837.5761 0.0000 6664.1821 4403.9559 19583.7582 301.6430 15179.8022 19630.9533 301.8644 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 2796.9519 3161.3802 3069.0748 323.2104 -38.4032 -773.1010 0.0000 6659.5898 4361.9003 19560.6031 298.7625 15198.7029 19594.5618 299.4292 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 2850.7520 3102.0066 3085.1045 304.8447 -40.2138 -818.4681 0.0000 6661.7304 4426.2061 19571.9623 303.1670 15145.7563 19613.8903 300.0427 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 2834.6908 3173.9782 3101.6403 332.7987 -39.0680 -835.5509 0.0000 6689.6307 4298.0914 19556.2111 294.3920 15258.1197 19594.7346 299.1612 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 2846.6007 3203.0269 3073.9510 333.7377 -39.7884 -853.0672 0.0000 6680.0449 4386.9778 19631.4833 300.4801 15244.5056 19670.7486 299.4345 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 2847.8257 3098.7300 3086.5723 320.3442 -37.6380 -841.8234 0.0000 6662.4570 4488.4789 19624.9468 307.4323 15136.4679 19667.0787 301.3791 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 2921.4415 3131.9242 3085.6516 337.5052 -39.3652 -871.5272 0.0000 6665.1161 4417.1537 19647.9000 302.5470 15230.7463 19684.7928 302.6841 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 2830.2737 3132.6465 3082.6098 347.6623 -37.7849 -859.2558 0.0000 6674.6852 4454.1617 19624.9984 305.0818 15170.8367 19661.6130 303.1051 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 2905.4014 3097.8414 3116.2078 331.6192 -39.6115 -805.8398 0.0000 6666.5870 4421.7715 19693.9770 302.8633 15272.2055 19730.6851 302.8531 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: 2757.78, 0.0137268/step Wall: 2774.66, 0.0138116/step, 0.0115097 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 2825.3810 3081.9071 3088.4159 325.3564 -39.0631 -804.5793 0.0000 6658.6689 4532.4162 19668.5031 310.4418 15136.0869 19706.3455 305.4191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE adk-step2.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 2824.3667 3192.7158 3093.1864 334.6822 -39.0378 -873.4749 0.0000 6676.5204 4442.3119 19651.2707 304.2702 15208.9589 19692.0027 303.8165 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 2861.8928 3140.9873 3092.7196 306.2368 -39.5211 -866.6766 0.0000 6672.9221 4397.7052 19566.2661 301.2149 15168.5610 19601.7392 301.3471 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 2754.7012 3163.7635 3119.2952 308.6003 -39.6653 -775.4062 0.0000 6667.7289 4370.0798 19569.0973 299.3227 15199.0176 19604.0822 300.7290 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 2820.9682 3096.1764 3118.6134 318.4471 -40.3676 -860.7069 0.0000 6678.9492 4340.6592 19472.7390 297.3076 15132.0798 19509.7451 297.6711 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 2776.9567 3114.4681 3100.2554 321.6648 -39.6469 -801.4777 0.0000 6682.2424 4299.4612 19453.9240 294.4858 15154.4628 19492.9824 298.1348 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 2792.3855 3154.9984 3073.7556 317.8471 -38.5904 -847.0028 0.0000 6666.4898 4393.5624 19513.4456 300.9312 15119.8832 19558.4974 297.1841 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 2798.9750 3104.6629 3077.1776 357.7114 -38.0399 -820.5776 0.0000 6668.8427 4327.3914 19476.1435 296.3989 15148.7521 19513.7339 299.0762 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 2863.6477 3102.0109 3038.2257 319.8890 -38.5689 -815.5927 0.0000 6660.8240 4411.5836 19542.0193 302.1655 15130.4357 19583.8984 299.1893 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 2813.9492 3151.0690 3065.6840 321.3990 -39.6833 -836.4973 0.0000 6664.5347 4413.5930 19554.0483 302.3031 15140.4553 19594.2034 299.3502 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: 2771.86, 0.0140783/step Wall: 2788.83, 0.0141663/step, 0.00787015 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 2812.4760 3207.8732 3090.7392 321.1409 -38.9210 -861.8878 0.0000 6662.9343 4368.2824 19562.6371 299.1996 15194.3547 19604.3722 300.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE adk-step2.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 2862.8669 3078.3082 3105.3855 316.2804 -39.9595 -823.6919 0.0000 6678.6649 4354.9822 19532.8367 298.2887 15177.8545 19569.2679 299.9364 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 2797.0513 3099.3805 3099.4785 334.1330 -41.3450 -762.7641 0.0000 6682.4569 4308.0609 19516.4521 295.0748 15208.3912 19555.4851 298.4129 LDB: ============= START OF LOAD BALANCING ============== 2793 LDB: ============== END OF LOAD BALANCING =============== 2793 LDB: =============== DONE WITH MIGRATION ================ 2793 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 2851.5895 2971.0587 3074.5001 329.3572 -40.1542 -790.1132 0.0000 6675.7162 4354.9796 19426.9340 298.2885 15071.9543 19464.4051 295.7231 LDB: ============= START OF LOAD BALANCING ============== 2794.33 LDB: ============== END OF LOAD BALANCING =============== 2794.33 LDB: =============== DONE WITH MIGRATION ================ 2794.33 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 2876.5103 3163.4838 3083.8831 312.7615 -39.0556 -853.8167 0.0000 6680.6088 4295.3950 19519.7702 294.2073 15224.3752 19563.5747 297.9745 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 2905.7454 3032.3169 3065.2207 329.3288 -39.7124 -807.5313 0.0000 6666.0783 4345.4650 19496.9113 297.6368 15151.4463 19537.1455 297.3437 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 2832.5078 3085.7070 3113.1776 325.4655 -39.9653 -791.6738 0.0000 6655.9078 4377.1546 19558.2811 299.8073 15181.1265 19603.4307 299.4251 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 2868.9057 3115.7224 3115.2890 347.7908 -39.0673 -781.0333 0.0000 6668.7373 4276.0563 19572.4008 292.8827 15296.3446 19611.7773 299.0813 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 2867.4567 3051.6639 3105.5368 324.0676 -37.7589 -832.3730 0.0000 6660.3940 4384.2988 19523.2859 300.2967 15138.9872 19567.9892 299.0018 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 2831.3481 3078.4398 3096.8985 317.2603 -39.4692 -810.9914 0.0000 6655.2857 4366.1086 19494.8805 299.0507 15128.7719 19530.3775 297.7404 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: 2785.38, 0.0135181/step Wall: 2802.43, 0.0135994/step, 0.00377761 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 2864.5540 3054.6122 3097.2072 337.6706 -39.6265 -825.9023 0.0000 6661.7313 4389.2004 19539.4469 300.6324 15150.2465 19578.7725 298.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE adk-step2.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 2852.2035 3107.9994 3090.2760 304.2378 -38.5471 -812.6998 0.0000 6653.2652 4343.9542 19500.6893 297.5333 15156.7351 19539.1935 299.1352 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 2888.4802 3104.5622 3078.5264 329.5056 -40.5097 -822.1977 0.0000 6648.9005 4366.5185 19553.7859 299.0788 15187.2674 19590.7969 298.0553 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 2836.1092 3154.6288 3075.7359 308.0658 -39.4848 -756.9398 0.0000 6645.9529 4368.6311 19592.6991 299.2235 15224.0680 19633.4990 300.5758 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 2816.3509 3120.7793 3095.7172 316.0258 -39.9552 -783.8636 0.0000 6653.6239 4367.5579 19546.2362 299.1500 15178.6783 19588.4405 300.7123 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 2773.2085 3105.2246 3096.7495 330.2243 -40.0982 -814.2312 0.0000 6667.7191 4431.9252 19550.7217 303.5588 15118.7966 19591.7431 299.7927 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 2824.6821 3162.6986 3118.6346 333.7311 -42.5106 -826.8363 0.0000 6661.8204 4348.1398 19580.3598 297.8200 15232.2200 19609.9453 301.5465 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 2886.9867 3076.0055 3117.0975 334.5391 -43.7818 -843.2634 0.0000 6657.4568 4418.8883 19603.9287 302.6658 15185.0404 19648.3257 300.7161 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 2845.1438 3156.7816 3099.7808 326.5727 -42.0744 -827.3347 0.0000 6651.6222 4429.9211 19640.4132 303.4215 15210.4921 19678.3033 302.8440 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 2847.7577 3132.3306 3108.0192 332.8352 -41.3465 -774.1580 0.0000 6641.4325 4339.6714 19586.5421 297.2400 15246.8707 19626.8170 304.1688 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: 2798.91, 0.0135264/step Wall: 2816.04, 0.0136104/step, 0 hours remaining, 84.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 2834.1336 3068.0562 3130.3997 336.5214 -42.5194 -761.7200 0.0000 6648.9782 4422.3753 19636.2249 302.9047 15213.8496 19677.5175 302.1168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE adk-step2.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 adk-step2.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 202000 ==================================================== WallClock: 2816.190918 CPUTime: 2799.053711 Memory: 84.113281 MB [Partition 0][Node 0] End of program